[](https://pyxtal.readthedocs.io/en/latest/?badge=latest)
[](https://github.com/MaterSim/PyXtal/actions)
[](https://pypi.org/project/pyxtal/)
[](https://pypi.org/project/pyxtal/)
[](https://pepy.tech/project/pyxtal)
[](https://zenodo.org/badge/latestdoi/128165891)
[](https://gitter.im/PyXtal/community?utm_source=badge&utm_medium=badge&utm_campaign=pr-badge)
## Table of content
- [Introduction](#introduction)
- [Quick Start](#quick-start)
- [Current Features](#current-features)
- [Installation](#installation)
- [Citation](#citation)
- [How to contribute?](#how-to-contribute)
## Introduction
PyXtal is an open source Python package which was initiated by [Qiang Zhu](http://qzhu2017.github.io) and Scott Fredericks. The goal of PyXtal is to develop a fundamental library to allow one to design the material structure with a certain symmetry constraint. These structures can exported to various structural formats for further study. See the [documentation](https://pyxtal.readthedocs.io/en/latest/) for more information.
To contribute to this project, please check [How to contribute?](#how-to-contribute).
## Quick Start
- [Atomic crystal](https://nbviewer.jupyter.org/github/MaterSim/PyXtal/blob/master/examples/tutorials_notebook/01_atomic_crystals.ipynb)
- [Molecular crystal](https://nbviewer.jupyter.org/github/MaterSim/PyXtal/blob/master/examples/tutorials_notebook/02_molecular_crystals.ipynb)
- [XRD](https://nbviewer.jupyter.org/github/MaterSim/PyXtal/blob/master/examples/tutorials_notebook/03_pxrd.ipynb)
- [Molecular Packing](https://nbviewer.org/github/MaterSim/PyXtal/blob/master/examples/tutorials_notebook/05-crystal-packing.ipynb)
## Current Features
- Generation of atomic structures for a given symmetry and stoichiometry (0-3D)
- Generation of molecular crystals (1-3D) with the support of special Wyckoff positions.
- Structure manipulation via subgroup/supergroup symmetry relation
- Geometry optimization from built-in and external optimization methods.
- Internal support of ``cif`` file and many other formats via ``pymatgen`` or ``ASE``.
- Easy access to symmetry information (e.g., Wyckoff, site symmetry and international symbols).
- X-ray diffraction analysis and [its online application](https://vxrd.physics.unlv.edu)
## Installation
To install the code, one just needs to do
```sh
pip install pyxtal
```
or
```sh
pip install --upgrade git+https://github.com/MaterSim/PyXtal.git@master
```
If you want to add the Julia package install (required by the use of `pyxtal.lego` module), please use
```sh
export INSTALL_JULIA=1 && pip install pyxtal
```
To check if the installation is successful, run the following script,
```python
from juliacall import Main as jl
jl.seval("using CrystalNets")
print("Success")
```
## Citation
### General PyXtal
Fredericks S, Parrish K, Sayre D, Zhu Q\*(2020)
[PyXtal: a Python Library for Crystal Structure Generation and Symmetry Analysis](https://www.sciencedirect.com/science/article/pii/S0010465520304057).
\[[arXiv link](https://arxiv.org/pdf/1911.11123.pdf)\]
```bib
@article{pyxtal,
title = "PyXtal: A Python library for crystal structure generation and symmetry analysis",
journal = "Computer Physics Communications",
volume = "261",
pages = "107810",
year = "2021",
issn = "0010-4655",
doi = "https://doi.org/10.1016/j.cpc.2020.107810",
url = "http://www.sciencedirect.com/science/article/pii/S0010465520304057",
author = "Scott Fredericks and Kevin Parrish and Dean Sayre and Qiang Zhu",
}
```
### Site Symmetry Representation
Levy D, Panigrahi S-S, Kaba S-O, Zhu Q, Galkin M, Miret S, Ravanbakhsh S. (2024)
[SymmCD: Symmetry-Preserving Crystal Generation with Diffusion Models AI for Accelerated Materials Design](https://openreview.net/forum?id=V7x2KZQn2v)
NeurIPS 2024,
```bib
@inproceedings{
levy2024symmcd,
title={Symm{CD}: Symmetry-Preserving Crystal Generation with Diffusion Models},
author={Daniel Levy and Siba Smarak Panigrahi and S{\'e}kou-Oumar Kaba and Qiang Zhu and Mikhail Galkin and Santiago Miret and Siamak Ravanbakhsh},
booktitle={AI for Accelerated Materials Design - NeurIPS 2024},
year={2024},
url={https://openreview.net/forum?id=V7x2KZQn2v}
}
```
### Symmetry relation
Zhu Q, Kang B, Parrish K (2022).
[Symmetry Relation Database and Its Application to Ferroelectric Materials Discovery](https://link.springer.com/article/10.1557/s43579-022-00268-4)
```bib
@article{zhu2022symmetry,
title="Symmetry relation database and its application to ferroelectric materials discovery",
author="Zhu, Qiang and Kang, Byungkyun and Parrish, Kevin",
journal="MRS Communications",
volume="12",
number="5",
pages="686--691",
year="2022",
doi="https://doi.org/10.1557/s43579-022-00268-4",
```
### Organic crystal packing motif
Zhu Q, Tang W-L, Hattori S. (2022).
[Quantification of Crystal Packing Similarity from Spherical Harmonic Transform](https://pubs.acs.org/doi/10.1021/acs.cgd.2c00933)
```bib
@article{zhu2022quantification,
title="Quantification of Crystal Packing Similarity from Spherical Harmonic Transform",
author="Zhu, Qiang and Tang, Weilun and Hattori, Shinnosuke",
journal="Crystal Growth \& Design",
volume="22",
number="12",
pages="7308--7316",
year="2022",
doi="https://doi.org/10.1021/acs.cgd.2c00933",
}
```
## How to contribute?
This is an open-source project. Its growth depends on the community. To contribute to PyXtal, you don't necessarily have to write the code. Any contributions from the following list will be helpful.
- [](https://github.com/MaterSim/pyxtal/stargazers)
the PyXtal project and recommend it to your colleagues/friends
- Open an [](https://GitHub.com/MaterSim/pyxtal/issues/) to report the bug or address your wishlist or improve our documentation
- [](https://github.com/MaterSim/PyXtal/network/members) the repository and send us the pull request
================================================
FILE: SECURITY.md
================================================
# Security Policy
## Supported Versions
Use this section to tell people about which versions of your project are
currently being supported with security updates.
| Version | Supported |
| ------- | ------------------ |
| 5.1.x | :white_check_mark: |
| 5.0.x | :x: |
| 4.0.x | :white_check_mark: |
| < 4.0 | :x: |
## Reporting a Vulnerability
Use this section to tell people how to report a vulnerability.
Tell them where to go, how often they can expect to get an update on a
reported vulnerability, what to expect if the vulnerability is accepted or
declined, etc.
================================================
FILE: _config.yml
================================================
markdown: GFM
================================================
FILE: doc/Algorithm.rst
================================================
How PyXtal Works
================
PyXtal is a free, open source Python package intended to aid with crystal structure prediction and other purposes of crystal symmetry analysis. It is our aim to make our tools and theory freely available, in order to expand the knowledge and utilization of crystallographic symmetry. To this end, we outline the basic algorithms used by PyXtal. For more general information about crystallography, see the `Background and Theory \n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
"
]
},
"metadata": {
"needs_background": "light"
},
"output_type": "display_data"
}
],
"source": [
"# Compare two structures by XRD\n",
"from pyxtal.XRD import Similarity\n",
"\n",
"p1 = xrd1.get_profile()\n",
"p2 = xrd2.get_profile()\n",
"s = Similarity(p1, p2, x_range=[15, 90])\n",
"print(s)\n",
"s.show()"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# 1.3 Chemical substitution via symmetry relation"
]
},
{
"cell_type": "code",
"execution_count": 8,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"------Crystal from random------\n",
"Dimension: 3\n",
"Composition: C8\n",
"Group: F d -3 m:2 (227)\n",
" 4.5200, 4.5200, 4.5200, 90.0000, 90.0000, 90.0000, cubic\n",
"Wyckoff sites:\n",
"\t C @ [ 0.1250 0.1250 0.1250], WP [8a] Site [-433mm]\n",
"\n",
"------Crystal from subgroup------\n",
"Dimension: 3\n",
"Composition: Si3C3\n",
"Group: R 3:H (146)\n",
" 3.1961, 3.1961, 7.7923, 90.0000, 90.0000, 120.0000, hexagonal\n",
"Wyckoff sites:\n",
"\t C @ [ 0.0000 0.0000 0.1245], WP [3a] Site [3..]\n",
"\tSi @ [ 0.0000 0.0000 0.8764], WP [3a] Site [3..]\n"
]
},
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 8,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"#play substitution\n",
"permutation = {\"C\":\"Si\"}\n",
"SiC = C1.subgroup_once(eps=0.01, H=None, perms=permutation)\n",
"print(C1)\n",
"print(SiC)\n",
"SiC.show(supercell=(2,2,2))"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# 1.4 Supergroup symmetry"
]
},
{
"cell_type": "code",
"execution_count": 9,
"metadata": {
"scrolled": false
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"------Crystal from Seed------\n",
"Dimension: 3\n",
"Composition: Si3O6\n",
"Group: P 32 2 1 (154)\n",
" 5.0278, 5.0278, 5.5189, 90.0000, 90.0000, 120.0000, hexagonal\n",
"Wyckoff sites:\n",
"\tSi @ [ 0.4773 0.0000 0.6667], WP [3a] Site [.2.]\n",
"\t O @ [ 0.1607 0.7457 0.5373], WP [6c] Site [1]\n"
]
},
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 9,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# load the experimental alpha-quartz structure from the cif file\n",
"\n",
"lt_sio2 = pyxtal()\n",
"lt_sio2.from_seed(\"lt_quartz.cif\")\n",
"print(lt_sio2)\n",
"lt_sio2.show()"
]
},
{
"cell_type": "code",
"execution_count": 10,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"5 structures have been generated\n",
"\n",
"------Crystal from supergroup 0.847------\n",
"Dimension: 3\n",
"Composition: Si3O6\n",
"Group: P 62 2 2 (180)\n",
" 5.0278, 5.0278, 5.5189, 90.0000, 90.0000, 120.0000, hexagonal\n",
"Wyckoff sites:\n",
"\tSi @ [ 0.5000 0.0000 0.0000], WP [3c] Site [222.]\n",
"\t O @ [ 0.5000 0.0000 0.7923], WP [6f] Site [2..]\n"
]
},
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 10,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# Here we search for the high temperature phase\n",
"\n",
"ht_sio2, _ = lt_sio2.supergroup(G=180)\n",
"print(len(ht_sio2), \"structures have been generated\")\n",
"print(ht_sio2[-1])\n",
"ht_sio2[-1].show()"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# 1.5 Exporting the structure"
]
},
{
"cell_type": "code",
"execution_count": 11,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Atoms(symbols='C8', pbc=True, cell=[[4.520029655601712, 2.7677199248918747e-16, 2.7677199248918747e-16], [0.0, 4.520029655601712, 2.7677199248918747e-16], [0.0, 0.0, 4.520029655601712]])\n",
"Full Formula (C8)\n",
"Reduced Formula: C\n",
"abc : 4.520030 4.520030 4.520030\n",
"angles: 90.000000 90.000000 90.000000\n",
"Sites (8)\n",
" # SP a b c\n",
"--- ---- ----- ----- -----\n",
" 0 C 0.125 0.125 0.125\n",
" 1 C 0.875 0.375 0.375\n",
" 2 C 0.125 0.625 0.625\n",
" 3 C 0.875 0.875 0.875\n",
" 4 C 0.625 0.125 0.625\n",
" 5 C 1.375 0.375 0.875\n",
" 6 C 0.625 0.625 0.125\n",
" 7 C 1.375 0.875 0.375\n"
]
}
],
"source": [
"#In general, you can export the structure in several ways\n",
"\n",
"# CIF/POSCAR file\n",
"C1.to_file(\"1.cif\")\n",
"C1.to_ase().write(\"1.vasp\", format=\"vasp\", vasp5=True)\n",
"\n",
"# ASE's atoms object\n",
"ase_struc = C1.to_ase()\n",
"print(ase_struc)\n",
"\n",
"# Pymatgen object\n",
"pmg_struc = C1.to_pymatgen()\n",
"print(pmg_struc)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# 1.6 Low dimensional systems"
]
},
{
"cell_type": "code",
"execution_count": 12,
"metadata": {},
"outputs": [
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 12,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# An example to generate 2D atomic crystal\n",
"C3 = pyxtal()\n",
"C3.from_random(2, 75, [\"C\"], [6], thickness=0.0)\n",
"C3.show(scale=0.2)"
]
},
{
"cell_type": "code",
"execution_count": 13,
"metadata": {},
"outputs": [
{
"name": "stderr",
"output_type": "stream",
"text": [
"==============================\n",
"*** Open Babel Error in LoadAllPlugins\n",
" Unable to find OpenBabel plugins. Try setting the BABEL_LIBDIR environment variable.\n"
]
},
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 13,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# An example to generate 0D atomic cluster\n",
"C4 = pyxtal()\n",
"C4.from_random(0, \"Ih\", [\"C\"], [60])\n",
"C4.show(scale=0.2)"
]
},
{
"cell_type": "code",
"execution_count": 14,
"metadata": {},
"outputs": [
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 14,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# to improve the quality, you can increase the minimum distance\n",
"C4.from_random(0, \"Ih\", [\"C\"], [60], t_factor=1.2)\n",
"C4.show(scale=0.1, radius=0.01)"
]
}
],
"metadata": {
"@webio": {
"lastCommId": null,
"lastKernelId": null
},
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.7.12"
}
},
"nbformat": 4,
"nbformat_minor": 4
}
================================================
FILE: examples/tutorials_notebook/02_molecular_crystals.ipynb
================================================
{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Tutorial 2: Molecular crystal module in PyXtal\n",
"\n",
"Source code: https://github.com/qzhu2017/PyXtal\n",
"\n",
"Created by Qiang Zhu (2020/11/23)\n",
"\n",
"Last updated: 2022/08/11\n",
"\n",
"\n",
"# 2.1 Generate a random crystal\n",
"\n",
"To use the code, just import the following module\n",
"```python\n",
"from pyxtal import pyxtal\n",
"s = pyxtal(molecular=True)\n",
"```\n",
"\n",
"Ideally, one just needs to define the following parameters:\n",
"- dimension: 1, 2 or 3\n",
"- group: integer number from 1 to 230\n",
"- molecules: a list of molecules, e.g. ['H2O']\n",
"- number of molecules: a list of numbers, e.g. [4]\n",
"\n",
"More details can be found at the following [link](https://pyxtal.readthedocs.io/en/latest)"
]
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {
"scrolled": true
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"------Crystal from random------\n",
"Dimension: 3\n",
"Composition: [h2o]4\n",
"Group: P 21 21 21 (19)\n",
" 3.8693, 7.5272, 6.8579, 90.0000, 90.0000, 90.0000, orthorhombic\n",
"Wyckoff sites:\n",
"\tH2O1 @ [ 0.8354 0.0503 0.6503] WP [4a] Site [1] Euler [ 138.9 -51.6 46.1]\n"
]
}
],
"source": [
"from pyxtal import pyxtal\n",
"\n",
"h2o = pyxtal(molecular=True)\n",
"h2o.from_random(3, 19, [\"h2o\"], [4])\n",
"print(h2o)"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 2,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"#display the structure\n",
"h2o.show()\n",
"\n",
"#The crystal can also be exported to pymatgen or ase structure.\n",
"#pmg_struc = h2o.to_pymatgen()\n",
"#ase_struc = h2o.to_ase()"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 3,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# It is also fun to check how the structure is generated from a simple animation\n",
"h2o.show(size=(400, 300), animation=True, interval=1000)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# 2.2 Crystal with molecules at the special Wyckoff positions\n",
"\n",
"In addition to the general `Wyckoff positions` (WP), there are also special WPs which have the `site symmetries` more than the identify operation. If the `molecular symmetry` is compatible with the site symmetry, the molecules can also take the special WPs. In that event, the molecules have less degree of freedom and they can only rotate in a limited range. `PyXtal` takes care of this when dealing the structural manipulation.\n",
"\n",
"Below is an example to show the water molecules occupy the 4a site in space group Cmc21(36)."
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"------Crystal from random------\n",
"Dimension: 3\n",
"Composition: [h2o]4\n",
"Group: P 21 21 21 (19)\n",
" 3.8693, 7.5272, 6.8579, 90.0000, 90.0000, 90.0000, orthorhombic\n",
"Wyckoff sites:\n",
"\tH2O1 @ [ 0.8354 0.0503 0.6503] WP [4a] Site [1] Euler [ 138.9 -51.6 46.1]\n"
]
}
],
"source": [
"from pyxtal import pyxtal\n",
"\n",
"h2o_36 = pyxtal(molecular=True)\n",
"h2o_36.from_random(3, 36, [\"H2O\"], [4])\n",
"print(h2o)"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [
{
"data": {
"application/vnd.jupyter.widget-view+json": {
"model_id": "d9b4b4c208e64d938cdaa1712474ec19",
"version_major": 2,
"version_minor": 0
},
"text/plain": [
"interactive(children=(IntSlider(value=0, description='id:', max=3), Output()), _dom_classes=('widget-interact'…"
]
},
"metadata": {},
"output_type": "display_data"
}
],
"source": [
"# Below is a script to show how the molecules rotate around the allowed axis\n",
"ax = h2o_36.mol_sites[0].orientation.axis\n",
"\n",
"strucs = []\n",
"for angle in [90, 180, 270, 360]:\n",
" struc = h2o_36.copy()\n",
" struc.mol_sites[0].rotate(ax_vector=ax, angle=angle)\n",
" strucs.append(struc)\n",
"\n",
"from pyxtal.viz import display_mol_crystals\n",
"\n",
"display_mol_crystals(strucs, axis=2*ax)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# 2.3 2D and 1D Crystals "
]
},
{
"cell_type": "code",
"execution_count": 6,
"metadata": {},
"outputs": [
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 6,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"h2o_1D = pyxtal(molecular=True)\n",
"h2o_1D.from_random(1, 75, [\"H2O\"], [12])\n",
"#print(h2o_1D)\n",
"h2o_1D.show(supercell=(1,1,3))"
]
},
{
"cell_type": "code",
"execution_count": 7,
"metadata": {},
"outputs": [
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 7,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"h2o_2D = pyxtal(molecular=True)\n",
"h2o_2D.from_random(2, 25, [\"H2O\"], [4], thickness=0)\n",
"#print(h2o_2D)\n",
"h2o_2D.show(supercell=(2,2,1))"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# 2.4 Subgroup"
]
},
{
"cell_type": "code",
"execution_count": 8,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"------Crystal from Seed------\n",
"Dimension: 3\n",
"Composition: [aspirin]4\n",
"Group: P 1 21/c 1 (14)\n",
" 11.2330, 6.5440, 11.2310, 90.0000, 95.8900, 90.0000, monoclinic\n",
"Wyckoff sites:\n",
"\tH8C9O4 @ [ 0.2414 0.5782 0.0168] WP [4e] Site [1] Euler [ 0.0 0.0 0.0]\n"
]
},
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 8,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"from pyxtal import pyxtal\n",
"\n",
"C1 = pyxtal(molecular=True)\n",
"C1.from_seed(seed=\"aspirin.cif\", molecules=[\"aspirin\"])\n",
"print(C1)\n",
"C1.show()"
]
},
{
"cell_type": "code",
"execution_count": 9,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"------Crystal from subgroup------\n",
"Dimension: 3\n",
"Composition: [aspirin]4\n",
"Group: P 1 c 1 (7)\n",
" 11.2330, 6.5440, 11.2310, 90.0000, 95.8900, 90.0000, monoclinic\n",
"Wyckoff sites:\n",
"\tH8C9O4 @ [ 0.2414 0.3282 0.0168] WP [2a] Site [1] Euler [ 0.0 0.0 0.0]\n",
"\tH8C9O4 @ [ 0.7586 0.8282 0.4832] WP [2a] Site [1] Euler [ 0.0 0.0 0.0]\n"
]
},
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 9,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"C2 = C1.subgroup_once(H=7, eps=0, mut_lat=False)\n",
"print(C2)\n",
"C2.show()"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# 2.5 Cell Transformation"
]
},
{
"cell_type": "code",
"execution_count": 10,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"------Crystal from Seed------\n",
"Dimension: 3\n",
"Composition: [aspirin]4\n",
"Group: P 1 21/c 1 (14)\n",
" 11.2330, 6.5440, 11.2310, 90.0000, 95.8900, 90.0000, monoclinic\n",
"Wyckoff sites:\n",
"\tH8C9O4 @ [ 0.2414 0.5782 0.0168] WP [4e] Site [1] Euler [ 0.0 0.0 0.0]\n"
]
},
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 10,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"from pyxtal import pyxtal\n",
"\n",
"C1 = pyxtal(molecular=True)\n",
"C1.from_seed(seed=\"aspirin.cif\", molecules=[\"aspirin\"])\n",
"print(C1)\n",
"C1.show()"
]
},
{
"cell_type": "code",
"execution_count": 11,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"------Crystal from Seed------\n",
"Dimension: 3\n",
"Composition: [aspirin]4\n",
"Group: P 1 21/n 1 (14)\n",
" 11.2330, 6.5440, 15.0474, 90.0000, 47.9393, 90.0000, monoclinic\n",
"Wyckoff sites:\n",
"\tH8C9O4 @ [ 0.2246 0.5782 0.0168] WP [4e] Site [1] Euler [ 0.0 0.0 0.0]\n"
]
},
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 11,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# Now we apply the cell transformation\n",
"C1.transform([[1,0,0],[0,1,0],[1,0,1]])\n",
"print(C1)\n",
"C1.show()"
]
},
{
"cell_type": "code",
"execution_count": 12,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"------Crystal from Seed------\n",
"Dimension: 3\n",
"Composition: [aspirin]4\n",
"Group: P 1 21/c 1 (14)\n",
" 11.2330, 6.5440, 11.2310, 90.0000, 95.8900, 90.0000, monoclinic\n",
"Wyckoff sites:\n",
"\tH8C9O4 @ [ 0.2414 0.5782 0.0168] WP [4e] Site [1] Euler [ 0.0 0.0 0.0]\n"
]
},
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 12,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# We can always use the optimize_lattice function to\n",
"# change it to a cell reprentation that has an inclination\n",
"# angle close to 90 degree\n",
"\n",
"C1.optimize_lattice()\n",
"print(C1)\n",
"C1.show()"
]
},
{
"cell_type": "code",
"execution_count": 13,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"------Crystal from random------\n",
"Dimension: 3\n",
"Composition: [BIPHEN]12\n",
"Group: P m -3 (200)\n",
" 15.1676, 15.1676, 15.1676, 90.0000, 90.0000, 90.0000, cubic\n",
"Wyckoff sites:\n",
"\tH10C12 @ [ 0.5000 0.6120 0.1863] WP [12k] Site [m..] Euler [-180.0 -62.4 -0.0]\n"
]
}
],
"source": [
"BIPHEN = pyxtal(molecular=True)\n",
"#BIPHEN.from_random(3, 200, ['BIPHEN'], [24])\n",
"BIPHEN.from_random(3, 200, [\"BIPHEN\"], [12], sites=[[\"12k\"]])\n",
"print(BIPHEN)"
]
},
{
"cell_type": "code",
"execution_count": 14,
"metadata": {},
"outputs": [
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 14,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"BIPHEN.show(size=(400, 300), animation=True, interval=1000)"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"@webio": {
"lastCommId": null,
"lastKernelId": null
},
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.7.12"
}
},
"nbformat": 4,
"nbformat_minor": 2
}
================================================
FILE: examples/tutorials_notebook/03_pxrd.ipynb
================================================
{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Tutorial 3: PXRD module in PyXtal\n",
"Source code: https://github.com/qzhu2017/PyXtal\n",
"\n",
"Created by Qiang Zhu (2020/11/25)\n",
"\n",
"Last updated: 2022/08/11\n",
"\n",
"An interactive webpage can be found at the following [link](https://vxrd.physics.unlv.edu)\n"
]
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"# load the necessary libraries\n",
"\n",
"from pkg_resources import resource_filename\n",
"\n",
"from pyxtal import pyxtal\n",
"from pyxtal.XRD import Similarity"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {
"scrolled": false
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"------Crystal from Seed------\n",
"Dimension: 3\n",
"Composition: [aspirin]4\n",
"Group: P 1 21/c 1 (14)\n",
" 11.2330, 6.5440, 11.2310, 90.0000, 95.8900, 90.0000, monoclinic\n",
"Wyckoff sites:\n",
"\tH8C9O4 @ [ 0.2414 0.5782 0.0168] WP [4e] Site [1] Euler [ 0.0 0.0 0.0]\n"
]
}
],
"source": [
"# specify the path of an experimental structure\n",
"cif_nacl = resource_filename(\"pyxtal\", \"database/cifs/NaCl.cif\")\n",
"cif_aspirin = resource_filename(\"pyxtal\", \"database/cifs/aspirin.cif\")\n",
"\n",
"# load the structure from pyxtal\n",
"\n",
"# if you load the atomic crystal\n",
"#xtal1 = pyxtal()\n",
"#xtal1.from_seed(seed = cif_nacl)\n",
"\n",
"# to load a molecular crystal, also needs to specify the molecule tag\n",
"xtal1 = pyxtal(molecular=True)\n",
"xtal1.from_seed(seed=cif_aspirin, molecules=[\"aspirin\"])\n",
"print(xtal1)\n",
"\n",
"# visualize the structure\n",
"# xtal1.show()"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {
"scrolled": false
},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
" 2theta d_hkl hkl Intensity Multi\n",
" 7.912 11.174 [ 1 0 0] 43.69 2\n",
" 15.693 5.647 [ 1 1 0] 11.94 4\n",
" 15.694 5.647 [ 0 1 1] 13.85 4\n",
" 15.863 5.587 [ 2 0 0] 15.35 2\n",
" 15.866 5.586 [ 0 0 2] 100.00 2\n",
" 17.002 5.215 [ 1 0 -2] 6.52 2\n",
" 17.224 5.148 [ 1 1 -1] 1.15 4\n",
" 17.965 4.938 [ 1 1 1] 2.18 4\n",
" 18.472 4.803 [ 1 0 2] 1.69 2\n",
" 20.907 4.249 [ 2 1 0] 8.59 4\n",
" 20.909 4.249 [ 0 1 2] 22.40 4\n",
" 21.308 4.170 [ 2 0 -2] 6.03 2\n",
" 21.791 4.079 [ 2 1 -1] 6.94 4\n",
" 21.792 4.078 [ 1 1 -2] 1.73 4\n",
" 22.967 3.872 [ 2 1 1] 49.23 4\n",
" 22.968 3.872 [ 1 1 2] 46.39 4\n",
" 23.651 3.762 [ 2 0 2] 17.19 2\n",
" 23.891 3.725 [ 3 0 0] 2.41 2\n",
" 25.327 3.517 [ 2 1 -2] 4.51 4\n",
" 27.255 3.272 [ 0 2 0] 13.80 2\n",
" 27.346 3.261 [ 2 1 2] 50.63 4\n",
" 27.384 3.257 [ 3 0 -2] 1.87 2\n",
" 27.556 3.237 [ 3 1 0] 50.62 4\n",
" 27.560 3.237 [ 0 1 3] 0.76 4\n",
" 28.006 3.186 [ 3 1 -1] 5.42 4\n",
" 28.009 3.186 [ 1 1 -3] 3.34 4\n",
" 28.423 3.140 [ 1 2 0] 1.21 4\n",
" 28.424 3.140 [ 0 2 1] 0.02 4\n",
" 29.322 3.046 [ 1 2 -1] 0.25 4\n",
" 29.405 3.038 [ 3 1 1] 7.16 4\n",
" 29.408 3.037 [ 1 1 3] 2.32 4\n",
" 29.776 3.001 [ 1 2 1] 2.25 4\n",
" 30.175 2.962 [ 3 0 2] 2.27 2\n",
" 30.662 2.916 [ 3 1 -2] 6.68 4\n",
" 30.664 2.916 [ 2 1 -3] 1.43 4\n",
" 31.691 2.823 [ 2 2 0] 3.22 4\n",
" 31.693 2.823 [ 0 2 2] 2.77 4\n",
" 32.040 2.793 [ 4 0 0] 3.69 2\n",
" 32.046 2.793 [ 0 0 4] 0.02 2\n",
" 32.230 2.777 [ 1 0 -4] 2.15 2\n",
" 32.298 2.772 [ 2 2 -1] 0.25 4\n",
" 32.299 2.772 [ 1 2 -2] 0.18 4\n",
" 33.127 2.704 [ 2 2 1] 1.38 4\n",
" 33.128 2.704 [ 1 2 2] 2.22 4\n",
" 33.203 2.698 [ 3 1 2] 11.60 4\n",
" 33.204 2.698 [ 2 1 3] 13.36 4\n",
" 33.872 2.646 [ 1 0 4] 0.00 2\n",
" 34.390 2.608 [ 4 0 -2] 0.70 2\n",
" 34.394 2.607 [ 2 0 -4] 2.82 2\n",
" 34.854 2.574 [ 2 2 -2] 2.34 4\n",
" 34.923 2.569 [ 4 1 0] 0.01 4\n",
" 34.929 2.569 [ 0 1 4] 2.85 4\n",
"\n"
]
}
],
"source": [
"# compute the xrd project\n",
"xrd = xtal1.get_XRD(thetas=[0, 35])\n",
"\n",
"# you can easily access the diffraction information by hkl indices\n",
"print(xrd)"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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\n",
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"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
"
]
},
"metadata": {
"needs_background": "light"
},
"output_type": "display_data"
}
],
"source": [
"# plot XRD\n",
"fig = xrd.plot_pxrd(fontsize=18,\n",
" figsize=(16,6),\n",
" show_hkl=False,\n",
" xlim=[5,36],\n",
" width=0.5,\n",
" minimum_I=0.1)"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"This is running on Jupyter Notebook\n"
]
},
{
"data": {
"text/html": [
" \n",
" "
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"application/vnd.plotly.v1+json": {
"config": {
"plotlyServerURL": "https://plot.ly"
},
"data": [
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"source": [
"# plot XRD\n",
"xrd.plotly_pxrd()"
]
},
{
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"execution_count": 6,
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"source": [
"# Now we randomly perturb the crystal\n",
"xtal2 = xtal1.copy()\n",
"xtal2.apply_perturbation(d_lat=0.02)\n",
"xrd2 = xtal2.get_XRD(thetas=[0, 35])"
]
},
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"cell_type": "code",
"execution_count": 7,
"metadata": {},
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"name": "stdout",
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"text": [
"The similarity between two PXRDs is 0.9914\n"
]
},
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\n",
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2θ: 15.87
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2θ: 17.22
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2θ: 21.79
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2θ: 21.79
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2θ: 22.97
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2θ: 22.97
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2θ: 27.35
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2θ: 27.38
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2θ: 28.42
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2θ: 29.78
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2θ: 30.17
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2θ: 30.66
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2θ: 30.66
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2θ: 31.69
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2θ: 31.69
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2θ: 33.13
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2θ: 33.13
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2θ: 33.20
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2θ: 33.20
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2θ: 34.85
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2θ: 34.93
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"p1 = xrd.get_profile()\n",
"p2 = xrd2.get_profile()\n",
"s = Similarity(p1, p2, x_range=[0,35])\n",
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================================================
FILE: examples/tutorials_notebook/04_box.ipynb
================================================
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"# Tutorial 4: Neighboring environment in molecular xtal\n",
"\n",
"Source code: https://github.com/qzhu2017/PyXtal\n",
"\n",
"Created by Qiang Zhu (2021/07/02)\n",
"\n",
"Last updated: 2021/12/06"
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"## Preparation\n",
"\n",
"- git clone the most recent copy of pyxtal\n",
"- `conda install -c conda-forge rdkit==2021.09.2`\n",
"- `python setup.py install`\n",
"- download the cif file from https://www.ccdc.cam.ac.uk/structures/Search?Ccdcid=ABAVUW\n",
"- name the cif file as `ABAVUW.cif`\n",
"- draw smiles: http://www.cheminfo.org/flavor/malaria/Utilities/SMILES_generator___checker/index.html\n"
]
},
{
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"execution_count": 1,
"id": "9a63283cbaf04dbcab1f6479b197f3a8",
"metadata": {},
"outputs": [
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"name": "stdout",
"output_type": "stream",
"text": [
"\n",
"------Crystal from Seed------\n",
"Dimension: 3\n",
"Composition: [CC(C)(C)C1=CC(=C(C(=C1)OC)O)C=NO]4\n",
"Group: P 21 21 21 (19)\n",
" 9.6192, 10.6124, 11.8069, 90.0000, 90.0000, 90.0000, orthorhombic\n",
"Wyckoff sites:\n",
"\tH17C12N1O3 @ [ 0.9353 0.3662 0.4499] WP [4a] Site [1] Euler [ 0.0 0.0 0.0]\n"
]
}
],
"source": [
"from pyxtal import pyxtal\n",
"\n",
"s = pyxtal(molecular=True)\n",
"s.from_seed(\"ABAVUW.cif\", [\"CC(C)(C)C1=CC(=C(C(=C1)OC)O)C=NO.smi\"])\n",
"print(s)"
]
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"# view the site\n",
"site = s.mol_sites[0]\n",
"pm = site.molecule\n",
"xyz = pm.mol.cart_coords\n",
"cell, pt, center = pm.get_box_coordinates(xyz, resolution=1.0)"
]
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"id": "72eea5119410473aa328ad9291626812",
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"name": "stderr",
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"text": [
"==============================\n",
"*** Open Babel Error in LoadAllPlugins\n",
" Unable to find OpenBabel plugins. Try setting the BABEL_LIBDIR environment variable.\n"
]
},
{
"data": {
"application/3dmoljs_load.v0": ""
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},
"text/html": [
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]
},
"metadata": {},
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],
"source": [
"import plotly.graph_objects as go\n",
"\n",
"x, y, z = xyz[:,0], xyz[:,1], xyz[:,2]\n",
"x1, y1, z1 = pt[:,0], pt[:,1], pt[:,2]\n",
"\n",
"fig = go.Figure(data=[go.Scatter3d(x=x, y=y, z=z, mode=\"markers\", name=\"molecule\",\n",
" marker=dict(size=10,color=0)),\n",
" go.Scatter3d(x=x1, y=y1, z=z1, mode=\"markers\", name=\"box\",\n",
" marker=dict(size=2,color=10)),\n",
" ]\n",
" )\n",
"fig.show()"
]
},
{
"cell_type": "code",
"execution_count": 5,
"id": "10185d26023b46108eb7d9f57d49d2b3",
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Number of neighboring molecules 16\n",
"[-8.019 -8.019 -5.462 -5.462 -5.394 -5.394 -1.716 -1.716 -1.195 -1.195\n",
" -0.959 -0.959 -0.604 -0.604 -0.58 -0.58 ]\n"
]
},
{
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EbVJPUXMUqV/L3/pWuHYUCvdUJWVlbY979257vNtubY+rqtoeF6gjwNKlSxk/fnzr1OHf/e53eeGFF/jmN7+Ztzbi8ThLlixh6dKl9O7dm4kTJzJu3DgmTpyYtzYyYRGFEQmao+wobrzR2YzAGDlyJLW1te3Ol5aWknB9nwolHnsxaNAgvva1r1FVVUXv3r057rjjWL58eUHaNkdhRAK3RhE5Mft//9fZjMD4+te/TlNTE7fddlvruddffx1VZdWqVTQ1NfHJJ5/w7LPPtl7v27dv6/Tjhx56KM8//zybN2+mpaWF++67j6OOOiqvNk6aNIk33niDHTt2EI/Hef755xkxYkRe28iEOQojEsRVKS8poZdI9MTs3XZzNiMwUtOMP/PMMwwdOpSRI0cyd+5c9t57b77zne8watQovvOd73DwwbuGhs2ePZvJkyczYcIEBg4cyNVXX82ECRMYO3Ys48aNa7Mmdkd45JFHGDRoEC+//DJTpkxh0qRJAOyxxx6cd955fOlLX6K6uppDDjkkWtOM5xObZtzwos8LL3DmPvtwx4YNzNx7b27oIUtq+iLVwye5XnPUKMZpxoMm39OMm5htRIK4KmUiVMZi0dMofvc75zOijsLo/pijMCJBXJVSESpKSqLnKBYtCtsCIwB+/OMf89JLL7U5N2fOHE4//fSQLMqMOQqjx6OqtAClIlSWlERPo8gx8jcKqCoiErYZBeXmm28OpN4g5AQTs40eT2rm2LKSEipLSqLX6+nee3eNTI4gFRUVbNmyJZAXXLGhqmzZsoWKioq81msRhdHjSa1ul4ooIpd6uv1253PGjHDtCIhBgwZRX1+PLXOcHyoqKhg0aFBe6zRHYfR44i5HUVFSwo6oOYqnnw7bgkApKyvjgAMOCNsMIwuWejJ6PK2pp2Svp8hpFGVlzmYYIRHkUqgVIvKqiLwmIitF5HKPMuUi8oCIrBGRV0RkSFD2GNEl8qmnu+7aNZuqYYRAkBFFE/B1VR0LVAOTReTwtDLfBz5W1S8A1wG/DtAeI6K0iSiiKGabozBCJsilUBXYnjwsS27p3RqmAZcl9xcAN4mIqHV/MDpAczKCiGxE4Z4N1TBCIFCNQkRiIlIHfAg8raqvpBXZF1gLoKpxYCvQ36Oe2SKyTESWWc8II510MTtyGoVhhEygjkJVW1S1GhgEHCoiozpZz22qWqOqNan53g0jRbqYHbmI4ve/dzbDCImC9HpS1U+AxcDktEvrgMEAIlIK7AZsKYRNRnRIF7ObVWmJUvbygQd2TQxoGCEQZK+nASKye3K/EjgG+EdasYXAzOT+ycBzpk8YHSV9ZDZEbE2KZ55xNsMIiSAH3A0E/igiMRyH9CdVfVxE5gHLVHUhcAdwj4isAT4CpgdojxFR0jUKgMZEgj5hGmUYESLIXk+vAwd7nL/Utd8IfDsoG4ziID31BBFbDvWWW5zPs84K1w6jaLGR2UaPJ13Mhog5isceczbDCAmb68no8UQ+onjiibAtMIociyiMHo+XRhEpMdswQsYchdHjSZ/CA4jWoLsbbnA2wwgJcxRGjyd9Cg+IWOrp2WedzTBCwjQKo8fjjihKoihmL1wYtgVGkWOOwujxuMXssuS6y5FyFIYRMuYojB6PW8zuFUWN4tprnc/zzw/XDqNoMUdh9HgiP4XHyy+HbYFR5JijMHo8kR9H8dBDYVtgFDnW68no8XiOo4iSozCMkDFHYfR43L2eSktKKBWJlkZx9dXOZhghYakno8fjTj0B0VsOta4ubAuMIscchdHjcUcUkHQUURKz778/bAuMIsdST0aPxz0yGyIYURhGyAS5wt1gEVksIqtEZKWIzPEoM15EtopIXXK71Ksuw8hGPC31VFFSEi2N4j//09kMIySCTD3FgZ+q6nIR6QvUisjTqroqrdyLqnp8gHYYESeuSgyQVEQRi0Uroli9OmwLjCInyBXuNgAbkvufisibwL5AuqMwjC7RrNoaTUAEU0/33hu2BUaRUxCNQkSG4CyL+orH5SNE5DUReUJERma4f7aILBORZZs2bQrSVKMHElelrGTXVzlyYrZhhEzgjkJE+gAPAeeq6ra0y8uB/VV1LPBb4FGvOlT1NlWtUdWaAQMGBGqv0fOIp0UUkdMoLr3U2QwjJAJ1FCJShuMk5qvqw+nXVXWbqm5P7i8CykSkKkibjOgR+dTT2rXOZhghEZhGIY6yeAfwpqr+d4YyewMfqKqKyKE4jmtLUDYZ0SSu2jqGAiIoZv/hD2FbYBQ5QfZ6+gpwGvCGiNQlz/0c2A9AVW8FTgZ+JCJxoAGYrprs62gYPol8RGEYIRNkr6clgOQocxNwU1A2GMWBl0YRKTF77lzn86qrwrXDKFp8OQoR6a+qlhIyuiXtUk9RE7O32L+eES5+I4q/J9NHfwCesPSQ0Z1oTiTapZ6aVEmoUiJZg9qewW23hW2BUeT47fU0HLgNR3N4W0SuFJHhwZllGP7xErMhYsuhGkaI+HIU6vC0qp4K/ACYCbwqIs+LyBGBWmgYOUgXsyO3eNH559t62Uao+NYogBk4EcUHwE+AhUA18CBwQED2GUZO0sXs1HKokYkoGhrCtsAocvxqFC8D9wDfVNV61/llInJr/s0yDP94TeEBRKfn0803h22BUeT41SguUdX/dDsJEfk2gKr+OhDLDMMnXuMoIEKpJ8MIGb+O4iKPc3PzaYhhdJZ0MTtyGsW55zqbYYRE1tSTiHwDOA7YV0RudF3qh7PehGGETjuNwno9GUZeyaVRrAeWAVOBWtf5T4H/CMoow+gIkU89XX992BYYRU5WR6GqrwGvich8VbUIwuiWeI3MhgiJ2YYRMrlST39S1e8A/yci7tHYgjO8Ykyg1hmGD9JHZkdOo/jxj51P6/1khESu1NOc5KetaW10WyI/jqKyMmwLjCInV+ppQ3J3M9Cgqonk1B3/BjwRtHGG4YdMU3hEJqK49tqwLTCKHL/dY18AKkRkX+ApnBHadwVllGF0hMiL2YYRMn4dhajqDuBbwC2q+m1gZHBmGYZ/Ij8ye/ZsZzOMkPDtKJKT/30X+HPyXCzHDYNFZLGIrBKRlSIyx6OMiMiNIrJGRF4XkUM6Zr5htNcoSkUoIUIaRf/+zmYYIeF3rqc5OCOxH1HVlSJyILA4xz1x4KequlxE+gK1IvK0qq5ylfkGMCy5HQb8LvlpGL5JTz2JSLSWQ7WV7YyQ8TvN+AuqOjU1r5Oqvquq5+S4Z4OqLk/ufwq8CeybVmwacHdyGvO/A7uLyMAO/xVGj2ZnIsEF77zDx83NWcupKr/61794e8eONufTxWxwBG0/juLRTZt4dNOmjhvt4u6NG3n244+7VIdfHlz5IH9+68+5CxpGHvE7zfhw4HxgiPseVf26z/uHAAcDr6Rd2hdY6zquT57b4C4kIrOB2QD77befnyaNHsRr27dz7dq1HNa3LyfvuWfGcttaWrjkn/+kBJi7//6t59MjCsB3RHHN2rUI8M0BAzprPvPee4+xffowcY89Ol1HVk4/3fn8wx+4aslV9O/dnynDpwTTlmF44Df19CBwK3A70CGFUET6AA8B56rqto6Z56Cqt+GssEdNTY0twxoxUi/0XC/2lDjtLqeq7TQKcAbd+RGzGxIJurpYakMiEWyaa/DgXW3FG2hotvUpjMLi11HEVfV3Ha1cRMpwnMR8VX3Yo8g6YLDreFDynFFEpETnXOKzV7nUXrvUU0mJLzG7MQ+OojGRCFY4nzdvV1vxRhrjjcG1ZRge+O319JiInCUiA0Xk86kt2w0iIsAdwJuq+t8Zii0E/j3Z++lwYKtrkJ9RJPiOKDzKNSf3O5t6ykc0EHhE4W6ruYGGuEUURmHxG1HMTH5e4DqnwIFZ7vkKzsC8N0SkLnnu58B+AKp6K7AIZxrzNcAO4HSf9hgRwiul5Fku5ShcKaW4OpnIzorZDS0tiHQ+plBVx1EEOWZjxgzn8957LfVkhIIvR6GqHV4TW1WXQPaoXlUV+HFH6zaihZcDyFrOHVEkHYWXRrE5Ry+qVF1dST01+YyGusQXv9i629DcQEOZOQqjsPjt9dQbOA/YT1Vni8gw4Iuq+nig1hlFQVc0ingGR1EojcKv7V3iF78AoCXRQnOi2TQKo+D41Sj+AOwEvpw8XgdcEYhFRtHRlV5PramnkrZf5UofvZ5aVNmpSpMqCe1cZzq/tueDlIOw1JNRaPw6iqGq+hugGSA571NXO4sYBtBFMTtLRJGrPncU0NmIoCCOYvp0mD69VcRuamkioREZdW70CPyK2TtFpBJHwEZEhgJNgVllFBVBiNkVPhyFu56GRILesazTl/m2Ke9UVzttuCKJxngjvct6B9emYbjw6yguA/4CDBaR+Tg9mqyHkpEXAtEoYjHf9flpO1cdLUA8kaC0xG+Q3gEuushpa8vbu9o1R2EUEL+9np4SkVrgcJyU0xxV3RyoZUbREESvp1TqSVUzdn9119PZiCA9KukbhKNI1e8aP9HQ3AC28J1RIHx9q0XkWVXdoqp/VtXHVXWziDwbtHFGcZAXMdvDUcCu7qvZ2vXTdpB15OSkk+Ckk9qknmzQnVFIskYUIlIB9AaqRGQPdgnY/Wg/E6xhdIogRmZXuFa5q8igPfQYR3HEEU796RGFYRSIXKmnM4FzgX2AWnY5im3ATcGZZRQTjR10FH7HUaSXzdRurnJ+bOpKHTk5/3ynrbd3LVNvYymMQpLVUajqDcANIvITVf1tgWwyioxUSsmv+Ox3Cg/I7nzS9YXO4LY56KVX3c7BUk9GIfErZv9WRL5M+/Uo7g7ILqOI6KiY3YKTciorKckqZrvvyVafn7Yz1pEHZ5OTqVOd+n81fVdblnoyCojfKTzuAYYCdexaj0IBcxRGl+momJ0qW1ZSknVkdvo9mdr103aQdeRk4kSnfhOzjZDwO46iBhiRnMTPMPJKRzWK1D39yKxRVERJo5gzx2nr1V2yoGkURiHx2+l7BbB3kIYYxYuXSO1Fo8ev97ylnvKhUQQ831MbjcJST0YB8RtRVAGrRORVXFN3qOrUQKwyiopUeqhZlRZVYh0YIBe2mJ0PnSMn3/iGU/9FX249Zakno5B0ZAoPwwiE9Jdtn1Lvr6VXBFAUYvYJJzj1x+t3tWURhVFA/PZ6er6jFYvIncDxwIeqOsrj+njgf4F/Jk89rKrz0ssZ0acxkaBchKbkanF9MpRraGlpUw66rlHEcHpldEWjSNkUmEZx1llOW3/5D8pj5TS1NJlGYRSUrBqFiHwqIts8tk9FZFuOuu8CJuco86KqVic3cxJFSGop0c+XlQG5X+zp5XJN4ZGr11NlLOZ7fe1cNhVCo+hX3o8SKbHUk1FQcg2469vZilX1BREZ0tn7jeJgpyoKfL60lA07d+ZMFaWXyzSFh9/UU2VJCZqjXDYaEgn28GF7lzj6aKetswdRWVZJZXOlpZ6MguJXowiKI0TkNWA9cL6qrvQqJCKzgdkA++23XwHNM4Im9Yt/Dx+/yhsSCfarqGhzX1fF7Hw4is/FYvQSCU7MPuUUp634M1SWVlJZVmkRhVFQwnQUy4H9VXW7iBwHPAoM8yqoqrcBtwHU1NTYWI4IkUoh7ZEUsHOlilrL5RCze4kg5E5lVSQdRac1ipYWKkpKqPC5Rnen+MEPnLbue4yK0goqSitMozAKSnCT5+dAVbep6vbk/iKgTESqwrLHCIfUC//zSQeQU6NIK5dJzBaRnKvcpVJPftbXzmZTax0F0CgqyyqpLLWIwigsoUUUIrI38IGqqogciuO0toRljxEOrY4iR+opnkgQV21XLtMUHkBOB5ASs9XVi6oz9u9dUkJlLBacoxg/3mlrZsuu1JNpFEYBCcxRiMh9wHictSzqgV8CZQCqeitwMvAjEYkDDcB0myKk+GhITz1leNlmKpcp9QTk/JWfLzG7qz2ncjJrltPWzpvo16efI2ZbRGEUkMAchaqemuP6TdiaFkVPO40ih6PYPU3LyCRmAzl1g8ZEgr5lZSiwpbm5U/Y3JHWOQDWKlKO45RrTKIxQCE2jMAzY9cJvTSllSBWlHEXvWIxykTYahQAlXhFFjnRQqtdTV6KBNnUE1eupuRmam2lobrDUkxEKYXePNYocv2J26nxlmh7QrOqZdkqV9Z166s5i9jHHOG2d0Og4ChOzjQJjjsIIFb9idupFnv5Sjqt6pp1SZYMUs1P3pZzXR/F4h+vwxRlnANCw7idOr6e4RRRGYbHUkxEqjenaQw6NojKpB7hHZmeKKPxoFKmXfGf0hWZVEtAqZgemUcyYATNm7Eo9lVaaRmEUFIsojFBJvfD7xGKUiuR0FBXJiMKtUWRLPW3MkXqq6EKvJ7dNucZsdIkdO0hogqaWplYx21JPRiExR2GESnpKKadGkeqK6ur1lDH1lEXM1uRsr+7usaqKZKgrq01Bi9nHHYdqAr6OzfVkhII5CiNUGny+bNuUy4OY7X7JpwbvNCUSVCTniPJlewbdJO/86Ec07NwO777YZq6njjo2w+gsplEYoZJ6YZfneNm6X8oV6WK2x6jsVFm/EYr7nF/SnVdgGsUpp7B1mjNjf2oKD4CdLTuDac8w0jBHYYRKSifINTdTZzSKCh8RSkpfcJ/riO3uOnYml3LNO1u30vTRh05bSY0CbDlUo3BY6skIlVT3UiDrr/J2ekAHUk9eKZoGj9RTRx1Fpqjkcx1IX/li2jT2av4MjqU19QTOcqi7V+ye37YMwwNzFEaopEY2Q3ZNoSHROTE7geNMeqU7Clcqq7OOIl1fSdWbd0dxzjls2LIG1i9rFbPBIgqjcFjqyQiVRndE0YFUkd+IItWGV7upMp3WKNLE7M7U4YtvfYv1xx7utOWKKGwshVEozFEYoZLSKIDsGkVLC2UixETa9HrKpVGk2vBqN1WmoiT3+tqZbG9XRxCOYvNm4h9sdNpyaxTWRdYoEJZ6MkIlNY0G5O6l5I483GJ2tik8wNsBuFNZqdntO61RJHs9daYOX5x8MmN2bIYpWOrJCAVzFEaopIvZ2TQKt6NoTvYwyjaFR6WPiCIvGoVLzA7EUfz0p6z61wuwZWU7MdswCkFgqScRuVNEPhSRFRmui4jcKCJrROR1ETkkKFuM7ktHxOzUr3Z3qiiXmJ2616vdVJudfclnErPzzgkn8M5XRjhtucZRWERhFIogNYq7gMlZrn8DGJbcZgO/C9AWo5vSmK5RZBGzK1wOJXUum5hdkUVgbvTQFzorZnelDl9s3OhstNUoTMw2CkWQK9y9ICJDshSZBtydXP707yKyu4gMVNUNQdlkdD/SU0rZxGx3igqcl3KuSQFTbXi1myrTmnrqgpgdaOpp+nSO3rYWprUfR2EYhSDMXk/7Amtdx/XJc+0QkdkiskxElm3atKkgxhmFIV3M3qlKwmN0c7qYnbo31xQekFvM7uxLvjGRoFyEkmRPrM7U4YuLLmLJqUcClnoywqFHdI9V1dtUtUZVawYMGBC2OUYeSRezwTt94y5X4TP15Dei6OxLPt3JdaYOX0yezMpxgymREspKyiyiMApOmI5iHTDYdTwoec4oItI1Csj8Ym+nUeQQs3NpFAKUidBLBMlQLhvpY0AytdVl1q6lfP2HVJRWOHNimUZhFJgwHcVC4N+TvZ8OB7aaPlF8pPd6Sp1rV87j13tOjSJHr6fK5GSEuSYk7KrtXea00zjl139uTTmVx8oRxFJPRsEITMwWkfuA8UCViNQDvwTKAFT1VmARcBywBtgBnB6ULUb3pDmRoAXavWwzRQDpKaqupp4qXdpGZxYeyqSb5J1LLmHh366lsmwlQGtUYakno1AE2evp1BzXFfhxUO0b3R+3oAw5XuyuX+/uFFVXRmZXuibv68zCQ25nU1pSknUp1y5x9NHUbr2DyvWVradSixcZRiHoEWK2EU3cU2BAjlRRhl/v2UZml/uMUFJtd0ajSHc2gWgU775Lv/rNrSI2ON1kTaMwCoU5CiM03OMQ3J9+xexcGkWJCOUZfuW760u13ZmIoqt1+OJ73+OsW2tbRWxwBt5ZRGEUCnMURmi4p9Fwf6b/Km9RpVm1fYoqR68nyDx/lDuVlaqzM+Mouqpz+OLyy7lj2uBWMRuSqSfTKIwCYY7CCI2G9NRTBk0hPUXldxxF6p6gxOx8OBtfHHUUfx9a3i71ZBGFUSjMURih4V5KFDKL2e0iD5eWkW1kduqejBpFF/WFds6mEzqHL1avZq91n7SLKEyjMAqFOQojNPxqFOnlYiKUibCjpYUEZI0oMk002KM0ijPP5JL5a9trFJZ6MgqEOQojNNqlnjJM4ZGeekrtb086gLyknrKshZEJr6gkEEdx5ZVcOblP24jCUk9GATFHYYRGJjE7U0ThfilXlJSwLXl/WGJ2PnQOX3z5yywZnGirUZiYbRQQcxRGaLQbR5FBzE6PPFL7n/qMKHyNo+igRhFP6iNdqcM3K1ZwQP1n7SIK0yiMQmGOwgiNdO2hVIQSMovZFWmpom3xeOt9mcikG3jqCx2IBtJtz9ZWV9Gzz+bahU02jsIIDXMURmikp5RExDMFlCmi2O4n9eThAFQ14xQe6rEWRlbbu6hz+GHnVVdwwbG07x5rqSejQJijMEIj08vWj5hd0YHUU/rLe6cq6tFuAmj26SjSu/ZmaisfNBw8imX70n7AXbzBt2MzjK5gjsIIjUaP9E3WiCLtpZxKPeUSs/32onJfy0WmKCcIjaK5diljN7SPKBKaIJ6I5709w0jHHIURGg0tLfRKLiWawksr8NID/IrZXrqBl+aRbZ6pTLZ71dHYgfSVX/pc+Auu/wvtNAqw5VCNwmCOwgiN9O6lkCGiSOtGC06k0NnUU6ZowN2WH9sz1ZHvqGL9vAs4d3L71BPYcqhGYTBHYYRGuqAM3umbTBpF6nd7rik84qrEXXVmSmW5r+XCM33VybW3c/HJvw3htYHtU09gEYVRGAJ1FCIyWURWi8gaEbnI4/osEdkkInXJ7Ywg7TG6F+ljGcC751C2X++QO6JIteVut119GUaFZyKbs8l3RBGrXU7NOu+IwsZSGIUgMEchIjHgZuAbwAjgVBEZ4VH0AVWtTm63B2WP0f1IH8sAGTSFRIIYzipyKdwv+Wxitpf2kGkMRHq5XLZ3tQ6/7HfFTVzzVAaNwlJPRgEIMqI4FFijqu+q6k7gfmBagO0ZPYz0aTTAe9xDphRViqwRhUc6yFPz6KSY3RWdwy+vXXIGZx9nqScjPIJ0FPsCa13H9clz6ZwkIq+LyAIRGexVkYjMFpFlIrJs06ZNQdhqhEAmMdtLo0gvV9HB1JNXRNGVl3y2Lrb5jig2HbgXK/cyMdsIj7DF7MeAIao6Bnga+KNXIVW9TVVrVLVmwIABBTXQCI702Vchc68nLy0jRa6R2am23O2m15GXcRQd1Dn80mfp6xzxvndEYRqFUQiCdBTrAHeEMCh5rhVV3aKqTcnD24FxAdpjdDM8I4oMYrZX5JEi1zgKaBspZHvJd1Sj6ErPKb9U//ZPXPlshojCUk9GAQjSUSwFhonIASLSC5gOLHQXEJGBrsOpwJsB2mN0MzoiZqeX62ivp54sZj91wUmceYKJ2UZ4lAZVsarGReRs4EkgBtypqitFZB6wTFUXAueIyFQgDnwEzArKHqP7kUnMTo1ulqQD8EpRuV/QuabwgPyL2Y2JBGUixFxtByVmb9i3H29VmZhthEdgjgJAVRcBi9LOXeranwvMDdIGo/viOY4iedyUSFDhesl3NvXkexxFRzWKDE6uI3X4Za/af3DUe1AeK9/Vlo2jMApIoI7CMLKRrdtrg9tRtLTQr1evtuXcYnaOkdmp+tztApR7pY06MIVHJoE936mno/7wHF/YVtIaYYErorDUk1EAwu71ZBQxmTSK1LVs5boqZleUtH3xigjlIh3SKPzYng/uPmc8c77dp8258lInurDUk1EILKIwQqFFlea0pUQhg6YQwDiK9PpSbXfEUWSLhvJJfVUvPtza1lGUSAnlsXKLKIyCYI7CCAUvncB9nK4pZBuZ7UfMblefl6PowHoSXnWUJZdyzbdGMXT5e0zc3H7q8soyWzfbKAzmKIxQ8Op55D5OTxV1eRxFWq+nTI6iI1N4pNfRupRrnns9TX3wdY6J72h3vrK00lJPRkEwR2GEgtc4BPdx+ou9nUbhijCyOYqYCGVp2oOXvpBquyNidsY68hxR/PqHI/m44WMeT2+rtMIchVEQzFEYoeA1shna5/kTqjR5aBl+x1Gk6mwXoaS121quAxrFHqXt/306onP4ZW0/SPTdrX1bZZWmURgFwRyFEQoZNYo0TaEph5YB2SOKVFlfGoXH+trZ7M/kbPKtUVTXbeRzvT7Xvq1S0yiMwmCOwggFr/mW3Mep67kiD/ARUaT9ym9IJOiX4SW/vQvjKFJ15Dui+O6ieipLK+A3aW2VmUZhFAZzFEYopFJBGTWK5PVMWkZZSQkxoAXaTKPhRbpu0NDSwp5lZZ7lNjU3+7a/qzqHX+bM3JPRe47mf9LbKq3gs52f5bUtw/DCBtwZoeA7osjQOwqcl3IM2gyc8yL9V37WaKAbRhRrezezc8/Pt2/Lej0ZBcIchREKXmtCQPtxFJm0jNS92abvcNeZa1yGV7lc9ndV5/DL117fyqG1H7Rvy8ZRGAXCHIURChkjirSR2ZnKpc7lErJT5XKNy0i17ScaaFFlp2qXe0755YfPf8Yxj77Rvq1S6/VkFAZzFEYoZNIeeokgtHcUXnpAZUlJTiE7da/vcRQ+XvKNWWzK9zgKVeWkbysPXHZy+7ZsHIVRIMxRGKGQSXsQkTaCcKZeT+C8lH1FFOm9nro4MjubbpLvkdnNiWY29Va0qn/7tiyiMAqEOQojFHKllHxpFB1JPSXraU4kaMlSX1yVeA5nkcumfEYUjfFGTlwFo5esad+WdY81CkSgjkJEJovIahFZIyIXeVwvF5EHktdfEZEhQdpjdB+ypW/cL9usv95jMV+pJ0/Hk0FfcJfJRFYnl2cxu6G5gXNegZqH/ta+rdJK4ok48UQ8b+0ZhheBOQoRiQE3A98ARgCnisiItGLfBz5W1S8A1wG/Dsoeo3vRkEhQKkJpjjx/Lo3CT0ThlcrKpC+4y2SzPVsdDcmlXPNBQ7yBaafCc9ed076t5LrZ1vPJCBrJ1xe6XcUiRwCXqeqk5PFcAFW9ylXmyWSZl0WkFNgIDNAsRpUMP1B73firQGw2Cke8tC8qMf5t9fntrr1z4M9pLvs8Zc2f0BLrTbxsN4avnktpy7Y25dYOOoOm8n34wjvzsrb1wZ7T2FJ1LOWNG1ApYWf5Xgxcfy97fPJym3If734EG/aZQa+mDxDN7CwSJWU096pi8Pu30Hf7yjbXNlVNYtOeU+nVtAHJw79WggTNLc3s229fditvO9/TRw0fsXH7RnrFeuF0ATCMzDR94//VqmpNZ+4NcmT2vsBa13E9cFimMqoaF5GtQH9gs7uQiMwGZgPEDhxMldho1B5Py2d8vvlDvjggPciE3jv/wQbZHwRIfEbljn8y+vOD2r0KqxL/oqFpM/t71OFmYOxjVje+jSajj1jjJ4wqb6F32n07Slooa1xNi8TI+t5VKG3cxNjevehV2baObbHtvNn4FgkpyV5HB5j2Ui377TaYZcdPa3N+e5mysmk9CW0/BblhpLOuC/cGGVGcDExW1TOSx6cBh6nq2a4yK5Jl6pPH7yTLbPaqE6CmpkaXLVsWiM2G0S0ZP975/Otfw7TC6OGISLeMKNYBg13Hg2jv1FJl6pOpp92ALQHaZBg9j0WLwrbAKHKC7PW0FBgmIgeISC9gOrAwrcxCYGZy/2TguWz6hGEUJb17O5thhERgEUVSczgbeBKIAXeq6koRmQcsU9WFwB3APSKyBvgIx5kYhuHm3nudzxkzwrXDKFoC0yiCwjQKo+gwjcLIA91VozAMIx88/XTYFhhFjjkKw+jueCyyZBiFxOZ6Mozuzl13OZthhIQ5CsPo7pijMEKmx4nZIvIpsDpsO7oJVaSNYi9i7Fnswp7FLuxZ7OKLqtq3Mzf2RI1idWeV+6ghIsvsWTjYs9iFPYtd2LPYhYh0uruopZ4MwzCMrJijMAzDMLLSEx3FbWEb0I2wZ7ELexa7sGexC3sWu+j0s+hxYrZhGIZRWHpiRGEYhmEUEHMUhmEYRla6raMQkckislpE1ojIRR7Xy0XkgeT1V0RkSAhmFgQfz2KWiGwSkbrkdkYYdgaNiNwpIh8mF7zyui4icmPyOb0uIocU2sZC4eNZjBeRra7vxKWFtrFQiMhgEVksIqtEZKWIzPEoUxTfDZ/PouPfDVXtdhvOtOTvAAcCvYDXgBFpZc4Cbk3uTwceCNvuEJ/FLOCmsG0twLP4GnAIsCLD9eOAJ3AWIT0ceCVsm0N8FuOBx8O2s0DPYiBwSHK/L/CWx/9IUXw3fD6LDn83umtEcSiwRlXfVdWdwP3AtLQy04A/JvcXABNFJIorzPt5FkWBqr6As25JJqYBd6vD34HdRWRgYawrLD6eRdGgqhtUdXly/1PgTWDftGJF8d3w+Sw6THd1FPsCa13H9bT/Y1vLqGoc2Ar0L4h1hcXPswA4KRlSLxCRwR7XiwG/z6pYOEJEXhORJ0RkZNjGFIJkCvpg4JW0S0X33cjyLKCD343u6iiMjvEYMERVxwBPsyvSMoqX5cD+qjoW+C3waLjmBI+I9AEeAs5V1W1h2xMmOZ5Fh78b3dVRrAPcv4oHJc95lhGRUmA3YEtBrCssOZ+Fqm5R1abk4e3AuALZ1t3w870pClR1m6puT+4vAspEpCpkswJDRMpwXozzVfVhjyJF893I9Sw6893oro5iKTBMRA4QkV44YvXCtDILgZnJ/ZOB5zSp1ESMnM8iLdc6FScvWYwsBP492cPlcGCrqm4I26gwEJG9U5qdiByK878exR9SJP/OO4A3VfW/MxQriu+Gn2fRme9Gt5w9VlXjInI28CROr587VXWliMwDlqnqQpyHcY+IrMER9aaHZ3Fw+HwW54jIVCCO8yxmhWZwgIjIfTg9NqpEpB74JVAGoKq3AotweresAXYAp4djafD4eBYnAz8SkTjQAEyP6A8pgK8ApwFviEhd8tzPgf2g6L4bfp5Fh78bNoWHYRiGkZXumnoyDMMwugnmKAzDMIysmKMwDMMwsmKOwjAMw8iKOQrDMAwjK92ye6xh9CREpAV4A+f/6Z/Aaar6SahGGUYesYjCMLpOg6pWq+oonHEsPw7bIMPIJ+YoDCO/vEzEJ5szig9zFIaRJ0QkBkyk/XQzhtGjMUdhGF2nMjldwkZgL5wZfA0jMpijMIyu06Cq1cD+OCuomUZhRAqb68kwuoiIbFfVPsn9g3Hm9x+aXFDLMHo8FlEYRh5R1f8DXgdODdsWw8gXFlEYhmEYWbGIwjAMw8iKOQrDMAwjK+YoDMMwjKyYozAMwzCyYo7CMAzDyIo5CsMwDCMr5igMwzCMrPx/kGRIOaOZCSsAAAAASUVORK5CYII=\n",
"text/plain": [
"
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
"
]
},
"metadata": {
"needs_background": "light"
},
"output_type": "display_data"
},
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 5,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"s.show_mol_cluster(0, style=\"stick\")"
]
}
],
"metadata": {
"@webio": {
"lastCommId": null,
"lastKernelId": null
},
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
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"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
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"version": "3.7.12"
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"nbformat": 4,
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}
================================================
FILE: examples/tutorials_notebook/05-crystal-packing.ipynb
================================================
{
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Tutorial 5: Molecular crystal packing images\n",
"\n",
"This tutorial discusses how to convert the crystal packing into spherical images.\n",
"From the image representation, we will show how to measure the crystal packing similarity.\n",
"More details about this approach can be found in https://arxiv.org/abs/2207.12548\n",
"\n",
"Created by Qiang Zhu (2022/07/27)\n",
"\n",
"Last updated: 2022/08/11"
]
},
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"# Load the crystals\n",
"from pkg_resources import resource_filename\n",
"\n",
"from pyxtal import pyxtal\n",
"\n",
"cif_ben = resource_filename(\"pyxtal\", \"database/cifs/benzene.cif\")\n",
"cif_naph = resource_filename(\"pyxtal\", \"database/cifs/naphthalene.cif\")\n",
"cif_anth = resource_filename(\"pyxtal\", \"database/cifs/anthracene.cif\")\n",
"\n",
"\n",
"#benzene\n",
"ben = pyxtal(molecular=True)\n",
"ben.from_seed(cif_ben, [\"benzene\"])\n",
"\n",
"#naphthalene\n",
"naph = pyxtal(molecular=True)\n",
"naph.from_seed(cif_naph, [\"naphthalene\"])\n",
"\n",
"#anthracene\n",
"anth = pyxtal(molecular=True)\n",
"anth.from_seed(cif_anth, [\"anthracene\"])\n"
]
},
{
"cell_type": "code",
"execution_count": 2,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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\n",
"text/plain": [
"
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
"
]
},
"metadata": {
"needs_background": "light"
},
"output_type": "display_data"
}
],
"source": [
"# Compute and display the image describing benzene's crystal packing\n",
"sph_ben = ben.get_spherical_images()\n",
"sph_ben.align()\n",
"sph_ben.plot_sph_images()"
]
},
{
"cell_type": "code",
"execution_count": 3,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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\n",
"text/plain": [
"
"
]
},
"metadata": {
"needs_background": "light"
},
"output_type": "display_data"
}
],
"source": [
"# One can rotate the image and using different lmax as well\n",
"sph_ben.rotate(0, 0, -40)\n",
"sph_ben.plot_sph_images(lmax=10)"
]
},
{
"cell_type": "code",
"execution_count": 4,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Number of neighboring molecules 30\n",
"[-2.041 -2.041 -2.041 -2.041 -1.325 -1.325 -1.325 -1.325 -1.127 -1.127\n",
" -1.127 -1.127 -0.363 -0.363 -0.224 -0.224 -0.075 -0.075 -0.075 -0.075\n",
" -0.067 -0.067 -0.067 -0.067 -0.067 -0.067 -0.061 -0.061 -0.061 -0.061]\n"
]
},
{
"name": "stderr",
"output_type": "stream",
"text": [
"==============================\n",
"*** Open Babel Error in LoadAllPlugins\n",
" Unable to find OpenBabel plugins. Try setting the BABEL_LIBDIR environment variable.\n"
]
},
{
"data": {
"application/3dmoljs_load.v0": ""
]
},
"execution_count": 4,
"metadata": {},
"output_type": "execute_result"
}
],
"source": [
"# view the molecular packing at the real space\n",
"sph_ben.plot_real_image(0)"
]
},
{
"cell_type": "code",
"execution_count": 5,
"metadata": {},
"outputs": [
{
"data": {
"image/png": 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\n",
"text/plain": [
"
\n
\n",
"text/html": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n jupyter labextension install jupyterlab_3dmol
\n",
"
\n",
""
]
},
"metadata": {},
"output_type": "display_data"
},
{
"data": {
"text/plain": [
"You appear to be running in JupyterLab (or JavaScript failed to load for some other reason). You need to install the 3dmol extension:
\n",
" jupyter labextension install jupyterlab_3dmol
"
]
},
"metadata": {
"needs_background": "light"
},
"output_type": "display_data"
},
{
"data": {
"image/png": 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\n",
"text/plain": [
"
"
]
},
"metadata": {
"needs_background": "light"
},
"output_type": "display_data"
}
],
"source": [
"# Compute and display the image describing naphthalene and anthracene\n",
"sph_naph = naph.get_spherical_images()\n",
"sph_naph.align()\n",
"sph_naph.plot_sph_images()\n",
"\n",
"sph_anth = anth.get_spherical_images()\n",
"sph_anth.align()\n",
"sph_anth.plot_sph_images()"
]
},
{
"cell_type": "code",
"execution_count": 6,
"metadata": {},
"outputs": [
{
"name": "stdout",
"output_type": "stream",
"text": [
"Similarity between benzen and naphta 0.7145885464284113\n",
"Similarity between antcen and naphta 0.9742268926829936\n"
]
}
],
"source": [
"# One can clearly see the strong similarity between naph and anth\n",
"# To further comfirm it, one can simply compute the similarity as defined in\n",
"# https://arxiv.org/abs/2207.12548\n",
"\n",
"s1 = sph_naph.get_similarity(sph_ben)\n",
"s2 = sph_naph.get_similarity(sph_anth)\n",
"print(\"Similarity between benzen and naphta\", s1[0,0])\n",
"print(\"Similarity between antcen and naphta\", s2[0,0])"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": []
}
],
"metadata": {
"@webio": {
"lastCommId": null,
"lastKernelId": null
},
"kernelspec": {
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "python3"
},
"language_info": {
"codemirror_mode": {
"name": "ipython",
"version": 3
},
"file_extension": ".py",
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.7.12"
}
},
"nbformat": 4,
"nbformat_minor": 4
}
================================================
FILE: examples/tutorials_notebook/ABAVUW.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_pt7023
_audit_block_doi 10.5517/ccxkff9
_database_code_depnum_ccdc_archive 'CCDC 850901'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/ic200154y 2011
_audit_update_record
;
2011-10-27 deposited with the CCDC. 2021-06-17 downloaded from the CCDC.
;
_audit_creation_method SHELXL-97
_chemical_name_systematic ?
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety 'C12 H17 N O3'
_chemical_formula_sum 'C12 H17 N O3'
_chemical_formula_weight 223.27
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_int_tables_number 19
_symmetry_space_group_name_Hall 'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
_cell_length_a 9.6192(4)
_cell_length_b 10.6124(4)
_cell_length_c 11.8069(5)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 1205.28(8)
_cell_formula_units_Z 4
_cell_measurement_temperature 150(2)
_cell_measurement_reflns_used 4774
_cell_measurement_theta_min 2.5805
_cell_measurement_theta_max 29.7525
_exptl_crystal_description block
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.67
_exptl_crystal_size_mid 0.51
_exptl_crystal_size_min 0.23
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.230
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 480
_exptl_absorpt_coefficient_mu 0.088
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.8478
_exptl_absorpt_correction_T_max 0.9772
_exptl_absorpt_process_details 'SADABS 2007/2'
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 150(2)
_diffrn_radiation_probe ?
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker Smart Apex CCD'
_diffrn_measurement_method 'Omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 11342
_diffrn_reflns_av_R_equivalents 0.0374
_diffrn_reflns_av_sigmaI/netI 0.0298
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_limit_l_max 15
_diffrn_reflns_theta_min 2.58
_diffrn_reflns_theta_max 30.05
_reflns_number_total 1973
_reflns_number_gt 1757
_reflns_threshold_expression >2sigma(I)
_computing_data_collection ?
_computing_cell_refinement Saint
_computing_data_reduction Saint
_computing_structure_solution 'Shelxs Sheldrick'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics Shelxp
_computing_publication_material 'Platon, encifer'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
>>> The Following ALERTS were generated <<<
#------------------------------------------
Format: alert-number_ALERT_alert-type_alert-level text
032_ALERT_4_C Std. Uncertainty in Flack Parameter too High ... 10.00
033_ALERT_2_C Flack Parameter Value Deviates 2 * su from zero. 10.00
914_ALERT_3_C No Bijvoet Pairs in FCF for Non-centro Structure !
Friedels were merged. Anomolous scattering power not significant enough for
hand determination.
063_ALERT_3_C Crystal Probably too Large for Beam Size ....... 0.67 mm
Gorbitz has shown that use of a large crystal does not appear to matter.
See C. H. Gorbitz Acta Cryst. (1999). B55, 1090-1098
912_ALERT_3_C # Missing FCF Reflections Above STh/L= 0.600 47
The data collection strategy used was to collect fully complete data to
2TH= 53deg. Some higher angle data were collected in the process and these
have been included in the refinement. Please refer to the completeness
statistics below
#==============================================================================
Resolution & Completeness Statistics (Cumulative and Friedel Pairs Averaged)
#==============================================================================
Theta sin(th)/Lambda Complete Expected Measured Missing
#------------------------------------------------------------------------------
20.82 0.500 1.000 760 760 0
23.01 0.550 1.000 994 994 0
25.24 0.600 1.000 1272 1272 0
#----------------------------------------------------------- ACTA Min. Res. ---
27.51 0.650 1.000 1600 1600 0
29.84 0.700 0.980 1984 1945 39
30.05 0.705 0.977 2020 1973 47
#==============================================================================
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0680P)^2^+0.0340P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 10(10)
_refine_ls_number_reflns 1973
_refine_ls_number_parameters 155
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0456
_refine_ls_R_factor_gt 0.0399
_refine_ls_wR_factor_ref 0.1074
_refine_ls_wR_factor_gt 0.1044
_refine_ls_goodness_of_fit_ref 1.137
_refine_ls_restrained_S_all 1.137
_refine_ls_shift/su_max 0.011
_refine_ls_shift/su_mean 0.002
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.02305(13) 0.31584(11) 0.67530(9) 0.0275(3) Uani 1 1 d . . .
H1 H -0.007(2) 0.243(2) 0.6911(18) 0.041 Uiso 1 1 d . . .
C1 C -0.01938(16) 0.34447(14) 0.56842(12) 0.0223(3) Uani 1 1 d . . .
C2 C -0.10071(16) 0.26454(14) 0.50224(13) 0.0220(3) Uani 1 1 d . . .
C3 C -0.13987(16) 0.30215(13) 0.39243(12) 0.0229(3) Uani 1 1 d . . .
H3 H -0.1969 0.2480 0.3483 0.027 Uiso 1 1 calc R . .
C4 C -0.09701(16) 0.41649(13) 0.34714(12) 0.0221(3) Uani 1 1 d . . .
C5 C -0.01507(16) 0.49522(13) 0.41541(12) 0.0244(3) Uani 1 1 d . . .
H5 H 0.0162 0.5736 0.3860 0.029 Uiso 1 1 calc R . .
C6 C 0.02102(16) 0.46118(14) 0.52434(12) 0.0235(3) Uani 1 1 d . . .
C21 C -0.14484(16) 0.14133(14) 0.54297(12) 0.0237(3) Uani 1 1 d . . .
H21 H -0.2030 0.0903 0.4968 0.028 Uiso 1 1 calc R . .
N2 N -0.10622(16) 0.10092(12) 0.64029(11) 0.0284(3) Uani 1 1 d . . .
O2 O -0.15597(15) -0.02084(12) 0.66155(11) 0.0374(3) Uani 1 1 d . . .
H2 H -0.119(3) -0.040(2) 0.724(2) 0.056 Uiso 1 1 d . . .
C41 C -0.12686(17) 0.45268(14) 0.22420(13) 0.0249(3) Uani 1 1 d . . .
C42 C -0.1595(2) 0.59364(16) 0.21289(17) 0.0419(5) Uani 1 1 d . . .
H42A H -0.2371 0.6154 0.2630 0.063 Uiso 1 1 calc R . .
H42B H -0.1849 0.6126 0.1343 0.063 Uiso 1 1 calc R . .
H42C H -0.0774 0.6429 0.2341 0.063 Uiso 1 1 calc R . .
C43 C -0.2499(2) 0.37962(18) 0.17513(14) 0.0355(4) Uani 1 1 d . . .
H43A H -0.2302 0.2891 0.1783 0.053 Uiso 1 1 calc R . .
H43B H -0.2646 0.4049 0.0962 0.053 Uiso 1 1 calc R . .
H43C H -0.3336 0.3980 0.2194 0.053 Uiso 1 1 calc R . .
C44 C 0.0033(2) 0.4228(2) 0.15422(14) 0.0383(4) Uani 1 1 d . . .
H44A H 0.0827 0.4695 0.1848 0.057 Uiso 1 1 calc R . .
H44B H -0.0121 0.4476 0.0753 0.057 Uiso 1 1 calc R . .
H44C H 0.0225 0.3322 0.1578 0.057 Uiso 1 1 calc R . .
O61 O 0.09934(13) 0.53240(10) 0.59763(9) 0.0292(3) Uani 1 1 d . . .
C62 C 0.1328(2) 0.65659(15) 0.56440(15) 0.0338(4) Uani 1 1 d . . .
H62A H 0.1923 0.6541 0.4971 0.051 Uiso 1 1 calc R . .
H62B H 0.1820 0.6991 0.6262 0.051 Uiso 1 1 calc R . .
H62C H 0.0471 0.7027 0.5469 0.051 Uiso 1 1 calc R . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0344(6) 0.0287(5) 0.0192(5) 0.0003(4) -0.0062(5) -0.0018(5)
C1 0.0225(7) 0.0269(6) 0.0174(6) -0.0011(5) -0.0002(6) 0.0025(5)
C2 0.0229(7) 0.0239(6) 0.0192(6) -0.0013(5) -0.0006(5) 0.0017(6)
C3 0.0246(7) 0.0245(6) 0.0195(6) -0.0010(5) -0.0037(6) -0.0001(6)
C4 0.0237(7) 0.0242(6) 0.0184(6) 0.0005(5) -0.0006(6) 0.0021(6)
C5 0.0266(7) 0.0240(6) 0.0227(7) -0.0005(5) -0.0005(6) -0.0009(6)
C6 0.0233(7) 0.0255(6) 0.0218(6) -0.0047(6) -0.0020(6) -0.0007(6)
C21 0.0250(7) 0.0250(6) 0.0213(6) -0.0001(5) -0.0028(6) 0.0003(6)
N2 0.0347(7) 0.0257(6) 0.0248(6) 0.0037(5) -0.0055(6) -0.0041(6)
O2 0.0504(8) 0.0309(6) 0.0309(6) 0.0116(5) -0.0137(6) -0.0108(6)
C41 0.0298(8) 0.0238(6) 0.0210(6) 0.0030(5) -0.0038(6) 0.0008(6)
C42 0.0581(12) 0.0287(8) 0.0389(9) 0.0028(7) -0.0170(9) 0.0070(8)
C43 0.0398(9) 0.0432(9) 0.0236(7) 0.0082(7) -0.0109(7) -0.0103(8)
C44 0.0401(10) 0.0505(10) 0.0244(8) 0.0093(7) 0.0059(8) 0.0022(8)
O61 0.0368(6) 0.0284(5) 0.0224(5) -0.0038(4) -0.0063(5) -0.0060(5)
C62 0.0403(10) 0.0301(7) 0.0310(8) -0.0052(6) -0.0068(7) -0.0063(7)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.3607(18) . ?
O1 H1 0.84(2) . ?
C1 C2 1.394(2) . ?
C1 C6 1.399(2) . ?
C2 C3 1.408(2) . ?
C2 C21 1.456(2) . ?
C3 C4 1.389(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.403(2) . ?
C4 C41 1.529(2) . ?
C5 C6 1.380(2) . ?
C5 H5 0.9500 . ?
C6 O61 1.3739(18) . ?
C21 N2 1.2814(19) . ?
C21 H21 0.9500 . ?
N2 O2 1.4006(17) . ?
O2 H2 0.84(3) . ?
C41 C43 1.529(2) . ?
C41 C44 1.533(2) . ?
C41 C42 1.534(2) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O61 C62 1.4122(19) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 O1 H1 107.9(15) . . ?
O1 C1 C2 123.53(14) . . ?
O1 C1 C6 117.36(13) . . ?
C2 C1 C6 119.11(14) . . ?
C1 C2 C3 119.60(14) . . ?
C1 C2 C21 121.67(14) . . ?
C3 C2 C21 118.72(13) . . ?
C4 C3 C2 121.53(14) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 117.76(13) . . ?
C3 C4 C41 121.97(13) . . ?
C5 C4 C41 120.09(13) . . ?
C6 C5 C4 121.38(14) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
O61 C6 C5 125.51(14) . . ?
O61 C6 C1 113.90(13) . . ?
C5 C6 C1 120.57(14) . . ?
N2 C21 C2 120.80(14) . . ?
N2 C21 H21 119.6 . . ?
C2 C21 H21 119.6 . . ?
C21 N2 O2 111.74(13) . . ?
N2 O2 H2 103.2(17) . . ?
C43 C41 C4 112.20(13) . . ?
C43 C41 C44 108.84(14) . . ?
C4 C41 C44 107.83(13) . . ?
C43 C41 C42 107.66(15) . . ?
C4 C41 C42 111.47(13) . . ?
C44 C41 C42 108.77(15) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C6 O61 C62 117.60(13) . . ?
O61 C62 H62A 109.5 . . ?
O61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
O61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
_diffrn_measured_fraction_theta_max 0.977
_diffrn_reflns_theta_full 27.51
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max 0.330
_refine_diff_density_min -0.223
_refine_diff_density_rms 0.052
_chemical_compound_source 'Ross Forgan'
_exptl_crystal_recrystallization_method 'Evaporation of acetone solution'
================================================
FILE: examples/tutorials_notebook/aspirin.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_asp100
_audit_block_doi 10.5517/cc66zzb
_database_code_depnum_ccdc_archive 'CCDC 185472'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b203379h 2003
_audit_update_record
;
2002-05-09 deposited with the CCDC. 2020-02-22 downloaded from the CCDC.
;
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
2-(acetoyloxy)benzoic acid
;
_chemical_name_common Aspirin
_chemical_formula_sum 'C9 H8 O4'
_chemical_formula_weight 180.16
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_length_neutron
_atom_type_scat_source
C C 6.646 'International Tables Vol C Table 4.4.4.1'
H H -3.739 'International Tables Vol C Table 4.4.4.1'
O O 5.803 'International Tables Vol C Table 4.4.4.1'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M P21/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 11.233(3)
_cell_length_b 6.5440(10)
_cell_length_c 11.231(3)
_cell_angle_alpha 90.00
_cell_angle_beta 95.89(2)
_cell_angle_gamma 90.00
_cell_volume 821.2(3)
_cell_formula_units_Z 4
_cell_measurement_temperature 100(1)
_cell_measurement_reflns_used 25
_cell_measurement_theta_min ?
_exptl_crystal_description 'irregular prism'
_exptl_crystal_colour colourless
_exptl_crystal_size_max 8
_exptl_crystal_size_mid 4
_exptl_crystal_size_min 1.5
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.456
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 21
_exptl_absorpt_coefficient_mu '1.0550, at 1 Angstrom'
_exptl_absorpt_correction_type empirical
_exptl_absorpt_correction_T_min 0.45
_exptl_absorpt_correction_T_max 0.75
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent
and it is calculated as:
mu = 0.80 + 0.75 * lambda [cm^-1]
;
_exptl_special_details
;
For peak integration a local UB matrix refined for each frame,
using approximately 25 reflections.
Hence _cell_measurement_reflns_used 25
For final cell dimensions an average of all local
cells was performed and estimated standard uncertainties
were obtained from the spread of the local observations
Because of the nature of the experiment, it is not possible to give values of
theta_min and theta_max for the cell determination.
Instead, we can give values of
#_cell_measurement_sin(theta)/lambda_min 0.20
#_cell_measurement_sin(theta)/lambda_max 0.75
The same applies for the wavelength used for the experiment.
The range of wavelengths used was 0.5-5.0 Angstroms,
BUT the bulk of the diffraction information is obtained from
wavelengths in the range 0.7-2.5 Angstroms.
The data collection procedures on the SXD instrument used
for the single crystal neutron data collection are most
recently summarised in the Appendix to the following paper
Wilson, C.C. (1997). J. Mol. Struct. 405, 207-217.
;
_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 0.5-5.0
_diffrn_radiation_type neutron
_diffrn_radiation_source 'ISIS spallation source'
_diffrn_measurement_device SXD
_diffrn_measurement_method 'time-of-flight LAUE diffraction'
_diffrn_reflns_number 3971
_diffrn_reflns_av_R_equivalents 0.068
_diffrn_reflns_av_sigmaI/netI 0.0414
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_theta_min ?
_diffrn_reflns_theta_max ?
_reflns_number_total 1151
_reflns_number_gt 1151
_reflns_threshold_expression >2sigma(I)
_computing_data_collection ?
_computing_cell_refinement ?
_computing_data_reduction ?
_computing_structure_solution ?
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'ORTEP (Johnson, 1994)'
_computing_publication_material ?
_refine_special_details
;
These data are by no means complete.
They were collected in a very restricted geometry due
to the microwave apparatus also installed at the time.
The data/parameter ratio is also rather small, however
the refinements are stable and supportive of the
observations presented in the paper.
The microwave source was switched OFF for these data.
The variable wavelength nature of the data collection
procedure means that sensible values of
#_diffrn_reflns_theta_min & _diffrn_reflns_theta_max
cannot be given
It is also difficult to estimate realistic values of
maximum sin(theta)/lambda values for two reasons:
(i) Different sin(theta)/lambda ranges are accessed
in different parts of the detectors
(ii) The nature of the data collection occasionally
allows some reflections at very high sin(theta)/lambda
to be observed even when no real attempt has been
made to measure data in this region.
However, we can attempt to estimate the sin(theta)/lambda limits as follows:
#_diffrn_reflns_sin(theta)/lambda_min 0.05
#_diffrn_reflns_sin(theta)/lambda_max 0.75
Note also that reflections for which the standard profile fitting integration
procedure fails are excluded from the data set, thus resulting in a high
elimination rate of weak or "unobserved" peaks from the final data set.
The extinction coefficient reported in _refine_ls_extinction_coef is in this
case the refined value of the mosaic spread in units of 10^-4 rad^-1
The reference for the extinction method used is:
Becker, P. & Coppens, P. (1974). Acta Cryst. A30, 129-148.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.3996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment refall
_refine_ls_extinction_method 'Becker-Coppens Lorentzian model'
_refine_ls_extinction_coef 0.06
_refine_ls_number_reflns 1151
_refine_ls_number_parameters 190
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0958
_refine_ls_R_factor_gt 0.0958
_refine_ls_wR_factor_ref 0.2369
_refine_ls_wR_factor_gt 0.2369
_refine_ls_goodness_of_fit_ref 1.468
_refine_ls_restrained_S_all 1.468
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1537(4) 0.5603(6) 0.0665(6) 0.0115(9) Uani 1 1 d . . .
C2 C 0.2473(4) 0.4838(6) 0.0088(5) 0.0118(10) Uani 1 1 d . . .
C3 C 0.2998(4) 0.2977(7) 0.0414(7) 0.0174(12) Uani 1 1 d . . .
C4 C 0.2609(4) 0.1876(7) 0.1352(7) 0.0199(12) Uani 1 1 d . . .
C5 C 0.1686(4) 0.2620(7) 0.1942(7) 0.0174(12) Uani 1 1 d . . .
C6 C 0.1158(4) 0.4463(7) 0.1614(6) 0.0158(11) Uani 1 1 d . . .
C7 C 0.0903(4) 0.7562(7) 0.0372(5) 0.0113(9) Uani 1 1 d . . .
C8 C 0.3674(4) 0.7373(7) -0.0623(6) 0.0137(10) Uani 1 1 d . . .
C9 C 0.3993(5) 0.8399(9) -0.1740(7) 0.0214(12) Uani 1 1 d . . .
O1 O 0.1235(5) 0.8590(10) -0.0527(9) 0.0201(15) Uani 1 1 d . . .
O2 O 0.0098(6) 0.8130(9) 0.0966(8) 0.0205(13) Uani 1 1 d . . .
O3 O 0.2886(5) 0.5827(8) -0.0890(7) 0.0136(11) Uani 1 1 d . . .
O4 O 0.4029(6) 0.7815(11) 0.0367(8) 0.0248(16) Uani 1 1 d . . .
H1 H 0.3698(11) 0.2377(19) -0.0095(17) 0.035(3) Uani 1 1 d . . .
H2 H 0.3016(12) 0.0396(16) 0.1593(16) 0.033(3) Uani 1 1 d . . .
H3 H 0.1406(11) 0.174(2) 0.2688(19) 0.040(4) Uani 1 1 d . . .
H4 H 0.0433(10) 0.507(2) 0.2083(16) 0.031(3) Uani 1 1 d . . .
H5 H 0.4618(18) 0.960(3) -0.145(3) 0.059(6) Uani 1 1 d . . .
H6 H 0.3200(16) 0.897(5) -0.224(3) 0.088(12) Uani 1 1 d . . .
H7 H 0.434(3) 0.735(4) -0.240(3) 0.072(7) Uani 1 1 d . . .
H8 H 0.0713(10) 0.9855(18) -0.0642(15) 0.030(3) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0116(13) 0.0103(15) 0.013(3) 0.0003(14) 0.0039(19) 0.0000(11)
C2 0.0125(14) 0.0133(17) 0.010(3) -0.0038(14) 0.0035(19) 0.0000(11)
C3 0.0186(17) 0.0144(19) 0.020(4) -0.0003(18) 0.007(2) 0.0048(13)
C4 0.0183(18) 0.0138(19) 0.028(4) 0.0034(19) 0.006(2) 0.0039(13)
C5 0.0132(15) 0.0177(19) 0.022(4) 0.0047(19) 0.006(2) 0.0016(13)
C6 0.0143(15) 0.0155(18) 0.018(3) 0.0037(17) 0.005(2) 0.0013(13)
C7 0.0127(14) 0.0126(18) 0.009(3) 0.0005(15) 0.0044(17) 0.0025(11)
C8 0.0103(13) 0.0199(19) 0.012(3) -0.0024(17) 0.0050(18) -0.0027(12)
C9 0.023(2) 0.029(3) 0.013(4) 0.003(2) 0.006(3) -0.0061(17)
O1 0.0166(19) 0.022(2) 0.023(5) 0.008(2) 0.006(3) 0.0058(16)
O2 0.025(2) 0.018(2) 0.021(4) 0.006(2) 0.012(3) 0.0093(17)
O3 0.0163(18) 0.014(2) 0.011(3) -0.0052(18) 0.002(2) -0.0008(14)
O4 0.027(3) 0.032(3) 0.015(5) -0.007(3) 0.006(3) -0.013(2)
H1 0.033(5) 0.031(6) 0.040(10) 0.001(5) 0.005(6) 0.010(4)
H2 0.047(6) 0.018(4) 0.036(10) 0.009(4) 0.010(7) 0.011(4)
H3 0.028(5) 0.041(6) 0.052(12) 0.030(7) 0.009(7) 0.007(4)
H4 0.027(4) 0.039(6) 0.028(9) 0.006(5) 0.009(6) 0.004(4)
H5 0.062(9) 0.054(10) 0.063(19) -0.002(9) 0.017(12) -0.026(7)
H6 0.040(8) 0.115(18) 0.10(3) 0.081(19) -0.030(12) -0.016(9)
H7 0.13(2) 0.072(14) 0.024(15) -0.007(9) 0.045(15) -0.004(12)
H8 0.031(4) 0.030(5) 0.031(9) 0.009(5) 0.009(6) 0.009(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(7) . ?
C1 C6 1.402(9) . ?
C1 C7 1.487(6) . ?
C2 C3 1.386(6) . ?
C2 O3 1.394(10) . ?
C3 C4 1.384(10) . ?
C3 H1 1.091(16) . ?
C4 C5 1.376(9) . ?
C4 H2 1.093(11) . ?
C5 C6 1.377(7) . ?
C5 H3 1.091(17) . ?
C6 H4 1.089(16) . ?
C7 O2 1.235(9) . ?
C7 O1 1.299(10) . ?
C8 O4 1.177(11) . ?
C8 O3 1.358(7) . ?
C8 C9 1.499(10) . ?
C9 H5 1.083(18) . ?
C9 H6 1.069(17) . ?
C9 H7 1.11(3) . ?
O1 H8 1.016(12) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.9(4) . . ?
C2 C1 C7 125.3(5) . . ?
C6 C1 C7 116.8(4) . . ?
C1 C2 C3 121.1(5) . . ?
C1 C2 O3 122.1(5) . . ?
C3 C2 O3 116.7(5) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H1 120.8(9) . . ?
C2 C3 H1 119.2(10) . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H2 120.7(11) . . ?
C3 C4 H2 119.6(10) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H3 118.2(9) . . ?
C6 C5 H3 121.3(9) . . ?
C5 C6 C1 120.9(5) . . ?
C5 C6 H4 120.8(9) . . ?
C1 C6 H4 118.3(8) . . ?
O2 C7 O1 123.3(5) . . ?
O2 C7 C1 120.0(5) . . ?
O1 C7 C1 116.7(5) . . ?
O4 C8 O3 122.8(7) . . ?
O4 C8 C9 126.4(6) . . ?
O3 C8 C9 110.8(6) . . ?
C8 C9 H5 105.8(16) . . ?
C8 C9 H6 109.5(15) . . ?
H5 C9 H6 113(2) . . ?
C8 C9 H7 114.4(15) . . ?
H5 C9 H7 113(2) . . ?
H6 C9 H7 101(3) . . ?
C7 O1 H8 108.2(11) . . ?
C8 O3 C2 115.7(6) . . ?
_refine_diff_density_max 0.174
_refine_diff_density_min -0.169
_refine_diff_density_rms 0.041
================================================
FILE: examples/tutorials_notebook/lt_quartz.cif
================================================
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M P3_221
_cell_length_a 5.02778205
_cell_length_b 5.02778205
_cell_length_c 5.51891800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 154
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si3 O6'
_cell_volume 120.81961853
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z+2/3'
3 '-x+y, -x, z+1/3'
4 'y, x, -z'
5 'x-y, -y, -z+1/3'
6 '-x, -x+y, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 3 0.00000000 0.47729000 0.33333333 1
O O1 6 0.16074000 0.74570300 0.53733367 1
================================================
FILE: flask/.flaskenv
================================================
FLASK_APP=vxrd.py
FLASK_DEBUG=1
================================================
FILE: flask/README.md
================================================
# VXRD: Virtual X-Ray Diffraction
VXRD is a web interface to visualize PyXtal's [PXRD](https://nbviewer.jupyter.org/github/qzhu2017/PyXtal/blob/master/examples/tutorials_notebook/03_pxrd.ipynb) module for X-ray diffraction analysis. The web app is currently hosted at https://vxrd.physics.unlv.edu/ for general use.
To run and view the VXRD web app on your local machine, ensure PyXtal is installed (`pip install pyxtal`) and run the following shell commands:
```bash
$ cd PyXtal/flask/
$ pip install -r requirements.txt
$ flask run
```
Add the following to your .bashrc (or equivalent)
```
# VXRD Flask Environment Variables
export SECRET_KEY=asdf1234
```
If everything is setup correctly, you should see the following output:
```bash
* Serving Flask app "vxrd.py"
* ...
* Running on http://127.0.0.1:5000/ (Press CTRL+C to quit)
```
Then, open your web browser and enter the following URL:
`http://localhost:5000/`
When finished, press `CTRL+C` in your terminal to shutdown the web-app.
## VXRD: JSmol
In order to see the 3D structure visualized with JSmol, you'll need to unzip `jsmol.zip` into the following directory:
```bash
$ unzip jsmol.zip ./flask/app/static/
```
================================================
FILE: flask/app/__init__.py
================================================
import logging
import os
from flask import Flask
from config import Config
from flask_bootstrap import Bootstrap
from flask_uploads import patch_request_class
from logging.handlers import SMTPHandler, RotatingFileHandler
app = Flask(__name__)
app.config.from_object(Config)
bootstrap = Bootstrap(app)
patch_request_class(app, size=16777216)
from app import routes, errors
if not app.debug:
if app.config["MAIL_SERVER"]:
auth = None
if app.config["MAIL_USERNAME"] or app.config["MAIL_PASSWORD"]:
auth = (app.config["MAIL_USERNAME"], app.config["MAIL_PASSWORD"])
secure = None
if app.config["MAIL_USE_TLS"]:
secure = ()
mail_handler = SMTPHandler(
mailhost=(app.config["MAIL_SERVER"], app.config["MAIL_PORT"]),
fromaddr="no-reply@" + app.config["MAIL_SERVER"],
toaddrs=app.config["ADMINS"],
subject="VXRD Error Traceback",
credentials=auth,
secure=secure,
)
mail_handler.setLevel(logging.ERROR)
app.logger.addHandler(mail_handler)
if not os.path.exists("logs"):
os.mkdir("logs")
file_handler = RotatingFileHandler("logs/vxrd.log", maxBytes=10240, backupCount=10)
file_handler.setFormatter(
logging.Formatter(
"%(asctime)s %(levelname)s: %(message)s [in %(pathname)s:%(lineno)d]"
)
)
file_handler.setLevel(logging.INFO)
app.logger.addHandler(file_handler)
app.logger.setLevel(logging.INFO)
app.logger.info("VXRD startup")
================================================
FILE: flask/app/errors.py
================================================
from flask import render_template
from app import app
@app.errorhandler(404)
def not_found_error(error):
return render_template("404.html"), 404
@app.errorhandler(500)
def internal_error(error):
return render_template("500.html"), 500
================================================
FILE: flask/app/forms.py
================================================
from flask_wtf import FlaskForm
from flask_wtf.file import FileField, FileRequired, FileAllowed
from wtforms import FloatField, SelectField, SubmitField
from wtforms.validators import DataRequired, NumberRange, ValidationError
class MainForm(FlaskForm):
upload = FileField(
label="Input File (CIF, POSCAR, etc.)",
description='See table for a list of readable formats',
)
wavelength = FloatField(
label="λ (Å)",
validators=[
DataRequired(),
NumberRange(min=0.1, max=5, message="From %(min)s Å to %(max)s Å"),
],
description="X-ray wavelength in angstroms",
default=1.54056,
)
min2theta = FloatField(
label="2θmin (°)",
validators=[NumberRange(min=0, max=180, message="From %(min)s° to %(max)s°")],
description="Diffraction angle",
default=0,
)
max2theta = FloatField(
label="2θmax (°)",
validators=[
DataRequired(),
NumberRange(min=5, max=180, message="From %(min)s° to %(max)s°"),
],
description="Diffraction angle",
default=90,
)
res = FloatField(
label="Resolution (°)",
validators=[
DataRequired(),
NumberRange(min=1e-3, max=1, message="From %(min)s° to %(max)s°"),
],
description="Resolution in degrees",
default=0.01,
)
profiles = [
("gaussian", "Gaussian"),
("lorentzian", "Lorentzian"),
("pseudo-voigt", "Pseudo-Voigt"),
("mod_pseudo-voigt", "Modified pseudo-Voigt"),
]
method = SelectField(
label="Profiling Function",
choices=profiles,
description="Applied to simulated XRD pattern",
)
fwhm = FloatField(
label="FWHM",
validators=[
DataRequired(),
NumberRange(min=1e-3, max=1, message="From %(min)s to %(max)s"),
],
description="Full width at half maximum",
default=0.02,
)
u = FloatField(
label="U",
validators=[
DataRequired(),
NumberRange(min=1e-3, max=1, message="From %(min)s to %(max)s"),
],
description="Parameter",
default=5.776410e-03,
)
v = FloatField(
label="V",
validators=[
DataRequired(),
NumberRange(min=-2.0e-03, max=-1.0e-03, message="%(min)s to %(max)s"),
],
description="Parameter",
default=-1.673830e-03,
)
w = FloatField(
label="W",
validators=[
DataRequired(),
NumberRange(min=1e-3, max=1, message="From %(min)s to %(max)s"),
],
description="Parameter",
default=5.668770e-03,
)
a = FloatField(
label="A",
validators=[
DataRequired(),
NumberRange(min=0.1, max=5, message="From %(min)s to %(max)s"),
],
description="Parameter",
default=1.03944,
)
eta_h = FloatField(
label="ηh",
validators=[
DataRequired(),
NumberRange(min=0.1, max=1, message="From %(min)s to %(max)s"),
],
description="Parameter",
default=0.504656,
)
eta_l = FloatField(
label="ηl",
validators=[
DataRequired(),
NumberRange(min=0.1, max=1, message="From %(min)s to %(max)s"),
],
description="Parameter",
default=0.611844,
)
submit = SubmitField("Visualize")
# Additional fields for comparison page
upload2 = FileField(
label="2nd Input File", description="Second input to compare"
)
shift = FloatField(
label="Shift (°)",
validators=[NumberRange(min=0, max=180, message="From %(min)s to %(max)s")],
description="Shift for similarity",
default=2.0,
)
================================================
FILE: flask/app/routes.py
================================================
import io
import os
import plotly.graph_objects as go
from flask import render_template, flash, session, Markup
from app import app
from app.forms import MainForm
from werkzeug.utils import secure_filename
from pyxtal.XRD import XRD
from pyxtal.XRD import Similarity
from pyxtal import pyxtal
# from ase.io import read
@app.route("/")
@app.route("/index")
def index():
return render_template("index.html")
@app.route("/individual", methods=["GET", "POST"])
def individual():
form = MainForm()
if form.validate_on_submit():
if form.upload.data:
process_upload(form)
if not session.get("SAVEPATH"): # new session
flash(
Markup(
'Error:\
Please upload an input file.'
),
"danger alert-dismissible",
)
return render_template("individual.html", title="Individual", form=form)
else:
process_form(form)
return render_template(
"individual.html",
title="Individual",
form=form,
jsmol=True,
plot=plot(),
)
# initial page visit
return render_template("individual.html", title="Individual", form=form)
@app.route("/comparison", methods=["GET", "POST"])
def comparison():
form = MainForm()
if form.validate_on_submit():
if form.upload.data:
process_upload(form)
if form.upload2.data:
process_upload(form, True)
if not session.get("SAVEPATH") or not session.get("SAVEPATH2"): # new session
flash(
Markup(
'Error:\
Please upload two (2) input files.'
),
"danger alert-dismissible",
)
return render_template("comparison.html", title="Comparison", form=form)
else:
process_form(form, True)
return render_template(
"comparison.html",
title="Comparison",
form=form,
jsmol=True,
plot=compare(),
)
# initial page visit
return render_template("comparison.html", title="Comparison", form=form)
@app.route("/struct/")
def structure(type: str):
"""Return atomic structure as cif"""
# s = pyxtal()
# s.from_seed(session.get("SAVEPATH"))
# struct = s.to_ase()
struct = read(session.get("SAVEPATH"))
if type == "cif":
fd = io.BytesIO()
struct.write(fd, "cif")
return fd.getvalue(), 200, []
else:
return render_template("404.html"), 404
@app.route("/struct2/")
def structure2(type: str):
"""Return 2nd atomic structure as cif"""
struct2 = read(session.get("SAVEPATH2"))
# s = pyxtal()
# s.from_seed(session.get("SAVEPATH2"))
# struct2 = s.to_ase()
if type == "cif":
fd = io.BytesIO()
struct2.write(fd, "cif")
return fd.getvalue(), 200, []
else:
1 / 0 # force error for invalid URLs
def process_upload(form, comp=False):
"""
Save upload, check validity, and update session.
"""
# Save uploaded file to disk
if comp:
f = form.upload2.data
else:
f = form.upload.data
savepath = os.path.join(app.instance_path, "uploads", secure_filename(f.filename))
f.save(savepath)
# Check readability
try:
# read(savepath) # attempt ase.io.read
# Update session keys
if comp:
session["FILENAME2"] = f.filename
session["SAVEPATH2"] = savepath
else:
session["FILENAME"] = f.filename
session["SAVEPATH"] = savepath
flash(
Markup(
'Success:\
{} successfully processed.'
).format(session.get("FILENAME")),
"success alert-dismissible",
)
except:
flash(
Markup(
'Error: \
Unable to read {}. Please try again or a \
different file.'
).format(f.filename),
"danger alert-dismissible",
)
def process_form(form, comp=True):
"""
Advanced form validation and session update.
"""
# Retrieve form data
max2theta = form.max2theta.data
min2theta = form.min2theta.data
# Advanced form-level validation
if min2theta > max2theta:
min2theta = 0 # use default
flash(
Markup(
'Error: \
2θmin greater than\
2θmax—defaulting\
2θmin to 0°.'
),
"warning alert-dismissible",
)
# Update session keys
session["WAVELENGTH"] = form.wavelength.data
session["MIN2THETA"] = min2theta
session["MAX2THETA"] = max2theta
session["RES"] = form.res.data
session["METHOD"] = form.method.data
session["FWHM"] = form.fwhm.data
session["U"] = form.u.data
session["V"] = form.v.data
session["W"] = form.w.data
session["A"] = form.a.data
session["ETA_H"] = form.eta_h.data
session["ETA_L"] = form.eta_l.data
if comp:
session["SHIFT"] = form.shift.data
def plot():
"""
Process and return PXRD plotly.
"""
method = session.get("METHOD")
if method == "gaussian" or method == "lorentzian" or method == "pseudo-voigt":
kwargs = {"FWHM": session.get("FWHM")}
elif method == "mod_pseudo-voigt":
kwargs = {
"U": session.get("U"),
"V": session.get("V"),
"W": session.get("W"),
"A": session.get("A"),
"eta_h": session.get("ETA_H"),
"eta_l": session.get("ETA_L"),
}
struct = read(session.get("SAVEPATH"))
xrd = XRD(
struct,
wavelength=session.get("WAVELENGTH"),
thetas=[session.get("MIN2THETA"), session.get("MAX2THETA")],
)
xrd.get_profile(method=method, res=session.get("RES"), user_kwargs=kwargs)
flash(
Markup(
'Error: \
Showing {} with {} profiling.'
).format(session.get("FILENAME"), method),
"info",
)
return xrd.plotly_pxrd(profile=method, height=450)
def compare():
"""
Process and return comparison PXRD plotly.
"""
method = session.get("METHOD")
if method == "gaussian" or method == "lorentzian" or method == "pseudo-voigt":
kwargs = {"FWHM": session.get("FWHM")}
elif method == "mod_pseudo-voigt":
kwargs = {
"U": session.get("U"),
"V": session.get("V"),
"W": session.get("W"),
"A": session.get("A"),
"eta_h": session.get("ETA_H"),
"eta_l": session.get("ETA_L"),
}
files = [session.get("FILENAME"), session.get("FILENAME2")]
structs = [read(session.get("SAVEPATH")), read(session.get("SAVEPATH2"))]
xrds = []
for struct in structs:
xrd = XRD(
struct,
wavelength=session.get("WAVELENGTH"),
thetas=[session.get("MIN2THETA"), session.get("MAX2THETA")],
)
xrd.get_profile(method=method, res=session.get("RES"), user_kwargs=kwargs)
xrds.append(xrd)
S = Similarity(xrds[0].get_profile(), xrds[1].get_profile(), l=session.get("SHIFT"))
# S.calculate()
title = "PXRD Similarity {:6.3f} with shift\
{:6.3f}".format(S.S, S.l)
traces = []
# for i, xrd in enumerate(xrds):
# traces.append(go.Scatter(x=xrd.spectra[0], y=xrd.spectra[1], name=str(files[i])))
traces.append(go.Scatter(x=S.fx, y=S.fy, name=str(files[0])))
traces.append(go.Scatter(x=S.fx, y=-S.gy, name=str(files[1])))
fig = go.Figure(data=traces)
fig.update_layout(
height=450,
title_text=title,
title_x=0.5,
xaxis_title="2θ ({:.4f}\
Å)".format(session.get("WAVELENGTH")),
yaxis_title="Intensity",
)
flash(
Markup(
'Error: \
Comparing {} and {} with\
{} profiling.'
).format(session.get("FILENAME"), session.get("FILENAME2"), method),
"info",
)
return fig.to_html()
def read(savepath):
s = pyxtal()
s.from_seed(savepath)
return s.to_ase()
================================================
FILE: flask/app/static/css/custom.css
================================================
::selection {
background:#b10202;
color:#fff;
}
.navbar {
min-height: 65px;
margin-bottom: 0px;
}
.navbar-nav {
padding-top: 8px;
}
.navbar-brand>img {
height: 33px;
}
.navbar-default .navbar-nav>li>a {
font-size: 14px;
font-weight: 600;
color: #222;
}
.navbar-default .navbar-nav>li>a:focus-within,
.navbar-default .navbar-nav>li>a:focus,
.navbar-default .navbar-nav>li>a:hover,
.navbar-default .navbar-nav>li>a:active,
.navbar-default .navbar-nav>li>a:active:focus {
font-size: 14px;
font-weight: 600;
color: #b10202;
}
.jumbotron {
background-image: url("/static/img/grid.jpg");
/* Position and center the image to scale nicely on all screens */
background-position: center;
background-repeat: no-repeat;
background-size: cover;
position: relative;
}
.center {
display: block;
margin-left: auto;
margin-right: auto;
width: 80%;
}
.cta {
text-align: center;
padding-top: 40px;
}
.h1, .h2, .h3, .h4, .h5, .h6, h1, h2, h3, h4, h5, h6 {
color:#b10202;
}
a {
color:#b10202;
}
a:hover {
color:#222;
}
.form-control:focus {
border-color: #b10202;
box-shadow: inset 0 1px 1px rgba(0,0,0,.075), 0 0 8px rgba(226, 92, 92, 0.6);
}
.btn-primary {
background-color: #ca0202;
border-color: #ca0202;
}
.btn-primary:focus-within, .btn-primary:focus, .btn-primary:hover,
.btn-primary:active, .btn-primary:active:focus {
background-color: #970202;
border-color: #970202;
}
.btn-link {
color: #b10202;
}
.btn-link:focus-within, .btn-link:focus, .btn-link:hover,
.btn-link:active {
color:#222;
}
================================================
FILE: flask/app/static/jsmol.js
================================================
var jmol;
var Info = {
color: "0xFFFFFF",
height: 400,
width: 550,
use: "HTML5",
allowJavaScript: false,
j2sPath: "/static/jsmol/j2s",
script: "set displaycellparameters false; load struct/cif { 1 1 1 };",
addSelectionOptions: false,
disableJ2SLoadMonitor: true,
disableInitialConsole: true,
debug: false,
};
var jmol2;
var Info2 = {
color: "0xFFFFFF",
height: 400,
width: 550,
use: "HTML5",
allowJavaScript: false,
j2sPath: "/static/jsmol/j2s",
script: "set displaycellparameters false; load struct2/cif { 1 1 1 };",
addSelectionOptions: false,
disableJ2SLoadMonitor: true,
disableInitialConsole: true,
debug: false,
};
function repeatCell(n1, n2, n3, num) {
var s = '{ ' + n1.toString() + ' ' + n2.toString() + ' ' + n3.toString() + ' };';
if (num) Jmol.script(jmol2, 'load "" ' + s);
else Jmol.script(jmol, 'load "" ' + s);
}
$(document).ready(function() {
$("#appdiv").html(Jmol.getAppletHtml("jmol", Info));
$("#appdiv2").html(Jmol.getAppletHtml("jmol2", Info2));
})
================================================
FILE: flask/app/templates/404.html
================================================
{% extends "base.html" %}
{% block app_content %}
File not found
{% endblock %} ================================================ FILE: flask/app/templates/500.html ================================================ {% extends "base.html" %} {% block app_content %}An unexpected error has occurred
An administrator has been notified. We apologize for any inconvenience.
{% endblock %} ================================================ FILE: flask/app/templates/_formhelpers.html ================================================ {% macro render_field(field, class) %} {% if field.errors %}
{% else %}
{% endmacro %}
================================================
FILE: flask/app/templates/base.html
================================================
{% extends 'bootstrap/base.html' %}
{% block title %}
{% if title %}
{{ title }} - VXRD
{% else %}
VXRD
{% endif %}
{% endblock %}
{% block navbar %}
{% endblock %}
{% block content %}
{# special full-width block for homepage jumbotron #}
{% block splash %}{% endblock %}
{% endblock %}
================================================
FILE: flask/app/templates/index.html
================================================
{% extends "base.html" %}
{% import 'bootstrap/wtf.html' as wtf %}
{% block splash %}
{% endblock %}
{% block app_content %}
{% endblock %}
================================================
FILE: flask/app/templates/individual.html
================================================
{% extends "base.html" %}
{% import 'bootstrap/wtf.html' as wtf %}
{% from "_formhelpers.html" import render_field, structure %}
{% block app_content %}
{% endblock %}
================================================
FILE: flask/app/templates/scratch.html
================================================
.navbar {
min-height: 50px;
}
2θ: {theta2:6.2f}
d: {d:6.4f}
" label += f"I: {I:6.4f}hkl: ({h:d}{k:d}{l:d})" x.append(theta2) y.append(-0.1) labels.append(label) trace1 = go.Bar( x=x, y=y, text=labels, hovertemplate="%{text}", width=0.5, name="hkl indices", ) if profile is None: fig = go.Figure(data=[trace1]) else: spectra = self.get_profile(method=profile, res=res, user_kwargs={"FWHM": FWHM}) trace2 = go.Scatter(x=spectra[0], y=spectra[1], name="Profile: " + profile) fig = go.Figure(data=[trace2, trace1]) fig.update_layout( height=height, xaxis_title=f"2θ ({self.wavelength:.4f} Å)", yaxis_title="Intensity", title="PXRD of " + self.name, ) if os.environ.get("_", "").find("jupyter") == -1: if html is None: return fig.to_html() else: fig.write_html(html) return None else: print("This is running on Jupyter Notebook") return fig def get_profile(self, method="gaussian", res=0.01, user_kwargs=None): """ return the profile detail """ return Profile(method, res, user_kwargs).get_profile( self.theta2, self.xrd_intensity, np.degrees(self.min2theta), np.degrees(self.max2theta), ) def get_plot(self, grainsize=20, orientation=0.1, thermo=0.1, L=500, H=50, S=25, bg_order=6, bg_ratio=0.05, mix_ratio=0.02, dx=0.02): """ Generate a simulated XRD plot with various parameters. Inspired from Pysimxrd at PyPI. Needs to double check the parameters. Args: grainsize (float): Grain size in micrometers. orientation (float): Preferred orientation factor. thermo (float): Thermal vibration factor. L (float): Axial divergence length. H (float): Axial divergence height. S (float): Slit width. bg_order (int): Order of the polynomial background. bg_ratio (float): Ratio of background intensity. mix_ratio (float): Ratio of random noise intensity. dx (float): Step size for the simulated XRD. Returns: tuple: Simulated 2-theta values and corresponding intensities. """ # Marked locations and intensities x, y = self.pxrd[:, 0], self.pxrd[:, -1] * 100 thetas = np.radians(x/2) # Calculate FWHM using Scherrer equation # Standard Scherrer: FWHM_L = K*λ/(L*cosθ) where K≈0.9 # For Lorentzian HWHM: γ = FWHM/2 K = 0.9 # Scherrer constant (shape factor) fwhm = K * self.wavelength / (grainsize * np.cos(thetas) + 1e-10) # FWHM in radians gamma = fwhm / 2 # Lorentzian HWHM # Convert HWHM to Gaussian variance for Voigt profile # For pure Gaussian: HWHM = sqrt(2*ln2) * σ # Therefore: σ² = HWHM² / (2*ln2) sigma2 = gamma ** 2 / (2 * np.log(2)) # Gaussian variance # Apply preferred orientation and Debye-Waller factor ori_m, ori_p = 1 - orientation, 1 + orientation ori = np.clip(np.random.normal(loc=1, scale=0.2), ori_m, ori_p) # Apply Debye-Waller factor deb = np.exp(-16/3 * np.pi**2 * thermo**2 * (np.sin(thetas) / self.wavelength)**2) y *= ori * deb #print(x, y, gamma, sigma2) # Get profiles theta_min, theta_max = np.degrees(self.min2theta), min(90.0, np.degrees(self.max2theta)) x_sim = np.arange(theta_min, theta_max, dx) y_sim = np.zeros_like(x_sim) # Add each peak contribution for k in range(len(x)): if x[k] < theta_max: #print("Adding peak at 2theta =", x[k]) y_sim += add_peak(x_sim, x[k], gamma[k], sigma2[k], L, H, S, dx) * y[k] # Add each peak contribution area = np.trapz(y_sim, x_sim) y_sim /= area#; print(area, y_sim.max()) # Add background bg_coeffs = np.abs(np.random.randn(bg_order + 1)) bg_coeffs[0] = -bg_coeffs[0] # Ensure decreasing trend bg_fun = np.poly1d(bg_coeffs) #bg_fun = np.poly1d(np.random.randn(bg_order + 1)) bg = bg_fun(x_sim) bg -= bg.min() bg_y = bg / bg.max() * y_sim.max() * bg_ratio mixture = np.random.uniform(0, y_sim.max() * mix_ratio, size=len(x_sim)) y_sim += bg_y + mixture # Scale to (0, 100) y_min, y_max = y_sim.min(), y_sim.max() if y_max > y_min: # Avoid division by zero y_sim = (y_sim - y_min) / (y_max - y_min) * 100 else: y_sim = np.zeros_like(y_sim) #import matplotlib.pyplot as plt #plt.plot(x_sim, y_sim) #plt.show() return x_sim, y_sim def add_peak(twotheta, mu, gamma, sigma2, L, H, S, step=0.02, width=0.1, sigma2_distor=0.001): """ Add a single peak to the XRD pattern using Voigt profile, axial divergence, slit function, and lattice distortion. Args: twotheta (array-like): Array of 2-theta mu (float): Peak center (2-theta) in degrees. gamma (float): Lorentzian HWHM parameter. sigma2 (float): Gaussian variance parameter. L (float): Axial divergence length. H (float): Axial divergence height. S (float): Slit half-width. step (float): Step size for the 2-theta array. width (float): Width of the slit function in degrees. sigma2_distor (float): Variance for lattice distortion Gaussian. Returns: ndarray: Array of same shape as twotheta with the peak intensity. """ # Determine l_gap based on mu value if mu <= 10: l_gap = 7.8 elif 10 < mu <= 15: l_gap = 10 elif 15 < mu <= 20: l_gap = 15 elif 20 < mu <= 30: l_gap = 20 else: l_gap = 30 # Ensure mu-l_gap and mu+l_gap are recorded in twotheta or its extension x = np.arange(np.round(mu - l_gap, 2), np.round(mu + l_gap, 2), step) # Voigt profile calculation sigma = np.sqrt(sigma2) z = ((x - mu) + 1j * gamma) / (sigma * np.sqrt(2)) voigt = np.real(wofz(z) / (sigma * np.sqrt(2 * np.pi))) # Axial divergence calculation axial = axial_div(x, mu, L, H, S) # Slit function calculation height = 1.0 / width slit = np.where((x >= mu - width / 2) & (x <= mu + width / 2), height, 0) #slit = np.zeros_like(x) #mask = np.abs(x - mu) <= width / 2 #slit[mask] = 1.0 / width # Normalized rectangular function # Lattice distortion calculation sigma = np.sqrt(sigma2_distor) distor = (1 / (sigma * np.sqrt(2 * np.pi))) * np.exp(-0.5 * ((x - mu) / sigma)**2) # Convolve the peaks combined = np.convolve(voigt, axial, mode='same') combined = np.convolve(combined, slit, mode='same') combined = np.convolve(combined, distor, mode='same') if np.sum(combined) > 0: combined /= np.sum(combined) * step # Normalize peak and apply weight return map_intensity(combined, x, twotheta) else: return np.zeros_like(twotheta) def axial_div_bak(x, mu, L, H, S): """ Calculate the axial divergence peak contribution using the Van Laar model. Args: x (array-like): Array of 2-theta values in degrees. mu (float): Peak center (2-theta) in degrees. L (float): Axial divergence length (same units as H and S). H (float): Axial divergence height. S (float): Slit half-width (same units as H). Returns: ndarray: Array of same shape as x with the axial divergence shape (unnormalized). """ axial_divergence = np.zeros_like(x) # Initialize axial_divergence to zeros valid_indices = x <= mu # Identify valid indices where x <= mu x_valid = np.radians(x[valid_indices]) # Get valid x values h = L * np.sqrt((np.cos(x_valid) / np.cos(np.radians(mu)))**2 - 1) + 1e-10 # Calculate h W = np.where((H - S <= h) & (h <= H + S), H + S - h, 0) # Calculate W for valid h axial_divergence[valid_indices] = L / (2 * H * S * h * np.cos(x_valid)) * W #print('debug axial_div', mu, x_valid[-1], axial_divergence[valid_indices].max()) axial_divergence /= (axial_divergence.max() + 1e-10)# in case numerical err cdf = np.zeros_like(x) mask = x < mu cdf[mask] = np.cumsum(axial_divergence[mask]) return cdf def axial_div(x, mu, L, H, S): """ Van Laar axial divergence PDF (not CDF!) """ x = np.asarray(x) f = np.zeros_like(x) mask = x < mu if not np.any(mask): return f x_m = np.radians(x[mask]) mu_r = np.radians(mu) cos_mu = np.cos(mu_r) cos_x = np.cos(x_m) # Calculate h parameter with clipping to avoid negative square root cos_ratio_sq = (cos_x / cos_mu) ** 2 h = L * np.sqrt(np.clip(cos_ratio_sq - 1, 0, None)) # Window function: non-zero only when H - S <= h <= H + S W = np.clip(H + S - h, 0.0, 2 * S) # Van Laar axial divergence formula # Avoid division by zero denom = 2 * H * S * np.clip(h, 1e-10, None) * np.clip(cos_x, 1e-10, None) f[mask] = L * W / denom # Remove numerical noise and ensure non-negative f[~np.isfinite(f)] = 0.0 f[f < 0] = 0.0 # Normalize to unit area # Integrate only the non-zero part x_nonzero = x[mask] f_nonzero = f[mask] if len(x_nonzero) > 1 and np.sum(f_nonzero) > 0: area = np.trapz(f_nonzero, x_nonzero) if area > 0: f[mask] /= area return f def map_intensity(peak, x, twotheta): """ Map peak intensities from fine grid (x) to coarse grid (twotheta). Uses cubic spline interpolation to produce continuous, smooth profiles. Args: peak (array-like): Peak intensities on fine grid x. x (array-like): Fine grid positions (degrees). twotheta (array-like): Coarse grid positions (degrees). Returns: ndarray: Interpolated intensities on twotheta grid. """ # Handle edge cases if len(peak) == 0 or len(x) == 0: return np.zeros_like(twotheta) # Check if x is monotonically increasing if not np.all(np.diff(x) > 0): # Sort by x if not already sorted sort_idx = np.argsort(x) x = x[sort_idx] peak = peak[sort_idx] # Use cubic spline interpolation for smooth results kind = 'linear' if len(x) < 4 else 'cubic' try: f_interp = interp1d(x, peak, kind=kind, bounds_error=False, fill_value=0.0, assume_sorted=True) y_twotheta = f_interp(twotheta) # Ensure non-negative intensities y_twotheta[y_twotheta < 0] = 0.0 return y_twotheta except (ValueError, RuntimeError) as e: print(f"Interpolation failed: {e}. Falling back to nearest-neighbor.") return _map_int_nearest_neighbor(peak, x, twotheta) def _map_int_nearest_neighbor(peak, x, twotheta): """ Fallback nearest-neighbor mapping when interpolation fails. Args: peak (array-like): Peak intensities on fine grid. x (array-like): Fine grid positions. twotheta (array-like): Coarse grid positions. Returns: ndarray: Nearest-neighbor intensities. """ y_twotheta = np.zeros_like(twotheta, dtype=float) for x_val, peak_val in zip(x, peak): idx = np.argmin(np.abs(twotheta - x_val)) if y_twotheta[idx] == 0: # Only assign if not already set y_twotheta[idx] = peak_val else: y_twotheta[idx] += peak_val * 0.5 # Average with existing value return y_twotheta # ----------------------------- Profile functions ------------------------------ class Profile: """ This class applies a profiling function to simulated or experimentally obtained XRD spectra. Args: method (str): Type of function used to profile res (float): resolution of the profiling array in degree user_kwargs (dict): The parameters for the profiling method. """ def __init__(self, method="mod_pseudo-voigt", res=0.02, user_kwargs=None): self.method = method self.user_kwargs = user_kwargs self.res = res kwargs = {} if method == "mod_pseudo-voigt": _kwargs = { "U": 5.776410e-03, "V": -1.673830e-03, "W": 5.668770e-03, "A": 1.03944, "eta_h": 0.504656, "eta_l": 0.611844, } elif method in ["gaussian", "lorentzian", "pseudo-voigt"]: _kwargs = {"FWHM": 0.1} else: msg = method + " isn't supported." raise NotImplementedError(msg) kwargs.update(_kwargs) if user_kwargs is not None: kwargs.update(user_kwargs) self.kwargs = kwargs def get_profile(self, two_thetas, intensities, min2theta, max2theta): """ Performs profiling with selected function, resolution, and parameters Args: - two_thetas: 1d float array simulated/measured 2 theta values - intensities: simulated/measures peaks """ N = int((max2theta - min2theta) / self.res) px = np.linspace(min2theta, max2theta, N) py = np.zeros(N) for two_theta, intensity in zip(two_thetas, intensities): # print(two_theta, intensity) if self.method == "gaussian": fwhm = self.kwargs["FWHM"] bin_edges = np.concatenate([px - self.res/2, [px[-1] + self.res/2]]) tmp = np.zeros_like(px) for i in range(len(px)): left, right = bin_edges[i], bin_edges[i+1] tmp[i] = gaussian_integrated(left, right, two_theta, fwhm) #dtheta2 = ((px - two_theta) / fwhm) ** 2 #tmp = np.exp(-4 * np.log(2) * dtheta2) # tmp = gaussian(two_theta, px, fwhm) elif self.method == "lorentzian": fwhm = self.kwargs["FWHM"] tmp = lorentzian(two_theta, px, fwhm) elif self.method == "pseudo-voigt": try: fwhm_g = self.kwargs["FWHM-G"] fwhm_l = self.kwargs["FWHM-L"] except: fwhm_g = self.kwargs["FWHM"] fwhm_l = self.kwargs["FWHM"] fwhm = ( fwhm_g**5 + 2.69269 * fwhm_g**4 * fwhm_l + 2.42843 * fwhm_g**3 * fwhm_l**2 + 4.47163 * fwhm_g**2 * fwhm_l**3 + 0.07842 * fwhm_g * fwhm_l**4 + fwhm_l**5 ) ** (1 / 5) eta = 1.36603 * fwhm_l / fwhm - 0.47719 * (fwhm_l / fwhm) ** 2 + 0.11116 * (fwhm_l / fwhm) ** 3 tmp = pseudo_voigt(two_theta, px, fwhm, eta) elif self.method == "mod_pseudo-voigt": U = self.kwargs["U"] V = self.kwargs["V"] W = self.kwargs["W"] A = self.kwargs["A"] eta_h = self.kwargs["eta_h"] eta_l = self.kwargs["eta_l"] fwhm = np.sqrt( U * np.tan(np.pi * two_theta / 2 / 180) ** 2 + V * np.tan(np.pi * two_theta / 2 / 180) + W ) x = px - two_theta tmp = mod_pseudo_voigt(x, fwhm, A, eta_h, eta_l, N) py += intensity * tmp # print(intensity * tmp) py /= np.max(py) self.spectra = np.vstack((px, py)) return self.spectra # ------------------------------ Similarity between two XRDs --------------------------------- class Similarity: def __init__(self, f, g, N=None, x_range=None, l=2.0, weight="cosine"): """ Class to compute the similarity between two diffraction patterns Args: f: spectra1 (2D array) g: spectra2 (2D array) N: number of sampling points for the processed spectra x_range: the range of x values used to compute similarity ([x_min, x_max]) l: cutoff value for shift (real) weight: weight function 'triangle' or 'cosine' (str) """ fx, fy = f[0], f[1] gx, gy = g[0], g[1] self.l = abs(l) res1 = (fx[-1] - fx[0]) / len(fx) res2 = (gx[-1] - gx[0]) / len(gx) self.resolution = min([res1, res2]) / 3 # improve the resolution if N is None: self.N = int(2 * self.l / self.resolution) else: self.N = N self.r = np.linspace(-self.l, self.l, self.N) if x_range is None: x_min = max(np.min(fx), np.min(gx)) x_max = min(np.max(fx), np.max(gx)) else: x_min, x_max = x_range[0], x_range[1] self.x_range = [x_min, x_max] f_inter = interp1d(fx, fy, "cubic", fill_value="extrapolate") g_inter = interp1d(gx, gy, "cubic", fill_value="extrapolate") fgx_new = np.linspace(x_min, x_max, int((x_max - x_min) / self.resolution) + 1) fy_new = f_inter(fgx_new) gy_new = g_inter(fgx_new) self.fx, self.gx, self.fy, self.gy = fgx_new, fgx_new, fy_new, gy_new self.weight = weight if self.weight == "triangle": w = self.triangleFunction() elif self.weight == "cosine": w = self.cosineFunction() else: msg = self.weight + "is not supported" raise NotImplementedError(msg) Npts = len(self.fx) d = self.fx[1] - self.fx[0] self.value = similarity_calculate(self.r, w, d, Npts, self.fy, self.gy) def __str__(self): return f"The similarity between two PXRDs is {self.value:.4f}" def __repr__(self): return str(self) def triangleFunction(self): """ Triangle function to weight correlations """ w = 1 - np.abs(self.r / self.l) ids = np.abs(self.r) > self.l w[ids] = 0 return w def cosineFunction(self): """ cosine function to weight correlations """ w = 0.5 * (np.cos(np.pi * self.r / self.l) + 1.0) ids = np.abs(self.r) > self.l w[ids] = 0 return w def show(self, filename=None, fontsize=None, labels=None): """ show the comparison plot Args: filename (None): name of the xrd plot. If None, show the plot labels [A, B]: labels of each plot """ import matplotlib as mpl import matplotlib.pyplot as plt if labels is None: labels = ["profile 1", "profile 2"] if fontsize is not None: mpl.rcParams.update({"font.size": fontsize}) fig1 = plt.figure(1, figsize=(15, 6)) fig1.add_axes((0.1, 0.3, 0.8, 0.6)) plt.plot(self.fx, self.fy, label=labels[0]) plt.plot(self.fx, -self.gy, label=labels[1]) plt.legend() # Residual plot residuals = self.gy - self.fy fig1.add_axes((0.1, 0.1, 0.8, 0.2)) plt.plot(self.gx, residuals, ".r", markersize=0.5) plt.title(f"{self.value:6f}") if filename is None: plt.show() else: plt.savefig(filename) plt.close() def mod_pseudo_voigt(x, fwhm, A, eta_h, eta_l, N): """ A modified split-type pseudo-Voigt function for profiling peaks - Izumi, F., & Ikeda, T. (2000). """ tmp = np.zeros(N) for xi, dx in enumerate(x): if dx < 0: A = A eta_l = eta_l eta_h = eta_h else: A = 1 / A eta_l = eta_h eta_h = eta_l tmp[xi] = ( ((1 + A) * (eta_h + np.sqrt(np.pi * np.log(2)) * (1 - eta_h))) / ( eta_l + np.sqrt(np.pi * np.log(2)) * (1 - eta_l) + A * (eta_h + np.sqrt(np.pi * np.log(2)) * (1 - eta_h)) ) * ( eta_l * 2 / (np.pi * fwhm) * (1 + ((1 + A) / A) ** 2 * (dx / fwhm) ** 2) ** (-1) + (1 - eta_l) * np.sqrt(np.log(2) / np.pi) * 2 / fwhm * np.exp(-np.log(2) * ((1 + A) / A) ** 2 * (dx / fwhm) ** 2) ) ) return tmp def gaussian(theta2, alpha, fwhm): """ Gaussian function for profiling peaks """ tmp = ((alpha - theta2) / fwhm) ** 2 return np.exp(-4 * np.log(2) * tmp) def lorentzian(theta2, alpha, fwhm): """ Lorentzian function for profiling peaks """ tmp = 1 + 4 * ((alpha - theta2) / fwhm) ** 2 return 1 / tmp def pseudo_voigt(theta2, alpha, fwhm, eta): """ Original Pseudo-Voigt function for profiling peaks - Thompson, D. E. Cox & J. B. Hastings (1986). """ L = lorentzian(theta2, alpha, fwhm) G = gaussian(theta2, alpha, fwhm) return eta * L + (1 - eta) * G def similarity_calculate(r, w, d, Npts, fy, gy): """ Compute the similarity between the pair of spectra f, g """ xCorrfg_w, aCorrff_w, aCorrgg_w = 0, 0, 0 for r0, w0 in zip(r, w): Corrfg, Corrff, Corrgg = 0, 0, 0 shift = int(r0 / d) for i in range(Npts): if 0 <= i + shift <= Npts - 1: Corrfg += fy[i] * gy[i + shift] * d Corrff += fy[i] * fy[i + shift] * d Corrgg += gy[i] * gy[i + shift] * d xCorrfg_w += w0 * Corrfg * d aCorrff_w += w0 * Corrff * d aCorrgg_w += w0 * Corrgg * d return np.abs(xCorrfg_w / np.sqrt(aCorrff_w * aCorrgg_w)) def create_index(imax=1, jmax=1, kmax=1): """ shortcut to get the index """ hkl_index = [] for i in range(-imax, imax + 1): for j in range(-jmax, jmax + 1): for k in range(-kmax, kmax + 1): hkl = np.array([i, j, k]) if sum(hkl * hkl) > 0: hkl_index.append(hkl) return np.array(hkl_index).reshape([len(hkl_index), 3]) def get_intensity(positions, hkl, s2, coeffs, z): """ Calculate the intensity for a given set of positions, hkl, s2, coefficients, and atomic numbers. Args: positions (np.ndarray): N*3 array of atomic positions in fractional coordinates. hkl (np.ndarray): 3*M array of Miller indices. s2 (np.ndarray): M array of sin^2(theta) values. coeffs (np.ndarray): N*4*2 array of coefficients for each atom. z (np.ndarray): N*1 array of atomic numbers. Returns: np.ndarray: M array of calculated intensities. """ #N = len(positions); positions = np.random.rand(N, 3) #-= np.round(positions) # ensure within [0,1) g_dot_rs = np.dot(positions, hkl) # N*3 dot 3*M -> N*M exps = np.exp(-2j * np.pi * g_dot_rs) # N*M #print(exps[0]); import sys; sys.exit() tmp1 = np.exp(np.einsum("ij,k->ijk", -coeffs[:, :, 1], s2)) # N*4, M tmp2 = np.einsum("ij,ijk->ik", coeffs[:, :, 0], tmp1) # N*4, N*M sfs = np.add(-41.78214 * np.einsum("ij,j->ij", tmp2, s2), z) # N*M, M -> N*M fs = np.sum(sfs * exps, axis=0) # M # Final intensity values, M #for i, f in enumerate(fs): # if f.real > 0.1 and s2[i] < 0.05: # print("hkl", hkl[:, i], s2[i], '|F|', f) return (fs * fs.conjugate()).real def get_all_intensity(N_cycles, N_atom, per_N, positions, hkls, s2s, coeffs, zs): Is = np.zeros(len(hkls)) for i, cycle in enumerate(N_cycles): N1 = int(per_N * (cycle) / N_atom) if i + 1 == len(N_cycles): N2 = min([len(hkls), int(per_N * (cycle + 1) / N_atom)]) else: N2 = int(per_N * (cycle + 1) / N_atom) hkl, s2 = hkls[N1:N2].T, s2s[N1:N2] Is[N1:N2] = get_intensity(positions, hkl, s2, coeffs, zs) return Is def get_all_intensity_par(cpu, queue, cycles, Start, End, hkl_per_proc, positions, hkls, s2s, coeffs, zs): Is = np.zeros(End - Start) for i, cycle in enumerate(cycles): N1 = cycle * hkl_per_proc - Start N2 = End - Start if i + 1 == len(cycles) else N1 + hkl_per_proc hkl, s2 = hkls[N1:N2].T, s2s[N1:N2] Is[N1:N2] = get_intensity(positions, hkl, s2, coeffs, zs) # print('run', cpu, N1+Start, N2+Start, N1, N2) queue.put((cpu, Start, End, Is)) def gaussian_integrated(bin_left, bin_right, center, fwhm): sigma = fwhm / (2 * np.sqrt(2 * np.log(2))) # Integrate the normalized Gaussian over [bin_left, bin_right] return 0.5 * (erf((bin_right - center) / (np.sqrt(2) * sigma)) - erf((bin_left - center) / (np.sqrt(2) * sigma))) def pxrd_refine(xtal, ref_pxrd, thetas, steps=50): """ Improve the lattice w.r.t the reference PXRD Args: xtal: pyxtal object ref_pxrd: tuple of (thetas, intensities) for the reference PXRD thetas: list of angles to calculate the PXRD steps (int): number of steps for optimization Returns: xtal: refined pyxtal object x: parameters used for optimization sim: similarity value between the refined PXRD and the reference PXRD """ from scipy.optimize import minimize def fun(x0, rep, ref_pxrd, thetas): rep.x[0][1:] = x0 s = rep.to_pyxtal() xrd = s.get_XRD(thetas=thetas) pxrd = xrd.get_profile(res=0.15, user_kwargs={"FWHM": 0.25}) sim = Similarity(ref_pxrd, pxrd, x_range=thetas).value return -sim rep = xtal.get_1D_representation() x0 = rep.x[0][1:] f0 = fun(x0, rep, ref_pxrd, thetas) if f0 < -0.8: res = minimize(fun, x0, args=(rep, ref_pxrd, thetas), method="Nelder-Mead", options={"maxiter": steps}) rep.x[0][1:] = res.x xtal = rep.to_pyxtal() return xtal, -res.fun else: #print("The initial PXRD is unlikely to match the reference PXRD well.") return xtal, -f0 def check_pxrd_match(xtal, ref_pxrd, s_tol=0.8, top_n=3, peak_tol=0.1, ang_tol=1.0, wave_length=1.5406, verbose=False): """ Check if there is a false match between the pyxtal structure and the reference PXRD. First, check the similarity between the two PXRDs. If the similarity is above s_tol, Second, for each of the top_n strongest peaks in the computed PXRD, check if the related peaks (within peak_tol) are present in the reference PXRD within a tolerance. Args: xtal: pyxtal object ref_pxrd: a 2D array of (thetas, intensities) for the reference PXRD s_tol: similarity tolerance, default is 0.8 top_n: number of strongest peaks to consider, default is 3 peak_tol: tolerance for peaks to be considered for a comparison, default is 0.05 ang_tol: tolerance for matching peaks in degrees, default is 1.0 wave_length: X-ray wavelength, default is Cu K-alpha verbose: whether or not print the information Returns: bool: True if there is a false match, False otherwise """ xrd = xtal.get_XRD(thetas=[ref_pxrd[0][0], ref_pxrd[0][-1]], wavelength=wave_length) pxrd = xrd.get_profile(res=0.15, user_kwargs={"FWHM": 0.25}) sim = Similarity(ref_pxrd, pxrd, x_range=[ref_pxrd[0][0], ref_pxrd[0][-1]]).value if verbose: print(f"Similarity between computed PXRD and reference PXRD: {sim:.4f}") print(xrd) if sim > s_tol: # get the strongest peaks from the computed PXRD from xtal peaks = xrd.pxrd[:, -1] # intensity hkls = xrd.pxrd[:, 2:5] # hkl thetas = xrd.pxrd[:, 0] # 2theta sorted_indices = np.argsort(peaks)[::-1] sorted_hkls = hkls[sorted_indices] sorted_peaks = peaks[sorted_indices] sorted_thetas = thetas[sorted_indices] for i in range(top_n): hkl = sorted_hkls[i] # get the hkls that are related to the current hkl for j, h in enumerate(hkls): if is_multiple(h, hkl) and not np.all(h == hkl): theta = sorted_thetas[j] peak = sorted_peaks[j] if peak > peak_tol: if verbose: print(f"Checking {h}/{hkl} in top {i+1} peak => {peak:.2f} at {theta:.2f}") # check if there is a peak in the reference PXRD within ang_tol and peak_tol close_peaks = ref_pxrd[0][(ref_pxrd[0] >= theta - ang_tol) & (ref_pxrd[0] <= theta + ang_tol)] close_peaks = close_peaks[np.abs(close_peaks - theta) <= peak_tol] if len(close_peaks) == 0: if verbose: print(f"False match at hkl {hkl}/{h} at {theta:.2f} not in ref. PXRD") return 0 return sim else: return sim # Similarity too low to consider def is_multiple(hkl, ref_hkl): # Avoid division by zero and require ref_hkl is not (0,0,0) if np.all(ref_hkl == 0): return False # Find the scaling factor for each component, ignore zeros in ref_hkl factors = [] for h, r in zip(hkl, ref_hkl): if r == 0: if h != 0: return False else: factors.append(h / r) # All nonzero factors must be equal and positive integer if len(factors) == 0: return False first = factors[0] if not np.allclose(factors, first): return False # Check if the factor is a positive integer return first > 0 and np.isclose(first, int(round(first))) def get_para_from_pxrd(ref_pxd, spg, wave_length=1.5406): """ Estimate the lattice parameters from the reference PXRD using Bragg's law and cubic assumption. Args: ref_pxd: tuple of (thetas, intensities) for the reference PXRD spg: space group number wave_length: X-ray wavelength, default is Cu K-alpha Returns: a: estimated lattice parameter """ # Get the first peak position #thetas, intensities = ref_pxd #peak_index = np.argmax(intensities) #theta = thetas[peak_index] / 2 # Convert 2theta to theta #a = wave_length / (2 * np.sin(np.radians(theta))) # Bragg's law #if spg > 194: # if spg in [196, 202, 203, 209, 210, 216, 219, 225, 226, 227, 228]: # F-cubic 111 # a /= np.sqrt(3) # elif spg in [195, 198, 199, 200, 201, 205, 206, 207, 208, 211, 212, 213, 214, 215]: # I-cubic 200 # a /= np.sqrt(2) # cell = [a, a, a, 90, 90, 90] #elif 143 <= spg <= 194: # (001) or (100) # cell = [[a, a, a, 90, 90, 120], []] #elif 75 <= spg <= 142: # if P: # (100) or (001) # elif I: # (101) or (110) # a /= np.sqrt(2) #elif 16 <= spg <= 74: # (100) or (001) # if P: #(100), (010), (001) # elif I: (101) or (110) # elif C/F/I: (001)/(020)/(101) ??? #elif 3 <= spg <= 15: # (001) or (100) # if P: #(100), (010), (001) # elif A/B/C: (001)/(010)/(100) #else: # (001), (100), (010) # cell = [a, a, 10, 90, 90, 90] #return cell pass if __name__ == "__main__": from optparse import OptionParser from matplotlib import pyplot as plt from pyxtal import pyxtal from pyxtal.util import parse_cif from pymatgen.core import Structure parser = OptionParser() parser.add_option("-f", dest="cif", help="cif file name") parser.add_option("-r", dest="ref", help="ref pxrd file", default="ref_pxrd.txt") parser.add_option("-s", dest="step", type=int, default=30, help="steps, optional") parser.add_option("-o", dest="out", default="PXRD-Matched.cif", help="output") parser.add_option("--smin1", dest="smin1", type=float, default=0.85, help="minimum similarity to refine PXRD, default 0.85") parser.add_option("--smin2", dest="smin2", type=float, default=0.92, help="minimum similarity to refine PXRD, default 0.92") parser.add_option("--thetas", dest="thetas", type=float, nargs=2, default=[5, 35], help="thetas for PXRD calculation, default [5, 35]") (options, args) = parser.parse_args() thetas = options.thetas if options.ref is None: raise ValueError("Please provide a reference PXRD file using -r option.") if not os.path.exists(options.ref): raise FileNotFoundError(f"Reference PXRD '{options.ref}' does not exist.") smiles = None with open(options.cif) as f: lines = f.readlines() for l in lines: if 'smile' in l: smile_str = l.split(':')[1].strip() smiles = [s + '.smi' for s in smile_str.split('.')] break if smiles is None: raise ValueError("No smiles found in the CIF file. Please check the CIF format.") else: print("Smiles found:", smiles) with open(options.out, 'w') as f: f.write(f'smiles: {smile_str}\n') if options.ref.endswith(".cif"): s = pyxtal(molecular=True) s.from_seed(options.ref, molecules=smiles) ref_pxrd =s.get_XRD(thetas=thetas).get_profile(res=0.15, user_kwargs={"FWHM": 0.25}) else: data = np.loadtxt(options.ref, skiprows=1) # Load the reference PXRD data data[:, 1] /= np.max(data[:, 1]) # Normalize the intensity ref_pxrd = (data[:, 0], data[:, 1]) #cifs, engs = parse_cif(options.cif)#, eng=True) cifs = parse_cif(options.cif)#, eng=True) pxrds = [] s = pyxtal(molecular=True) for i, cif in enumerate(cifs): try: pmg = Structure.from_str(cif, fmt="cif") s.from_seed(pmg, molecules=smiles) except: print(f"Failed to parse CIF {i}. Skipping...") continue pxrd1 = s.get_XRD(thetas=thetas).get_profile(res=0.15, user_kwargs={"FWHM": 0.25}) s1, val1 = pxrd_refine(s, ref_pxrd, thetas, steps=0) print(i, s1.lattice, val1) if val1 > options.smin1: s2, val2 = pxrd_refine(s1, ref_pxrd, thetas, steps=options.step) pxrd2 = s2.get_XRD(thetas=thetas).get_profile(res=0.15, user_kwargs={"FWHM": 0.25}) print(i, s2.lattice, val2, '++++++') if val2 > options.smin2: str1 = s1.lattice.__str__(fmt="4.1f", ltype=False) str2 = s2.lattice.__str__(fmt="4.1f", ltype=False) label1 = f"{str1} - {val1:.3f} - {s1.group.number}" label2 = f"{str2} - {val2:.3f} - {s2.group.number}" pxrds.append((pxrd1, label1, pxrd2, label2)) with open(options.out, 'a+') as f: f.writelines(s1.to_file(header=label1)) f.writelines(s2.to_file(header=label2)) fig, (ax1, ax2) = plt.subplots(nrows=1, ncols=2, figsize=(12, 4)) item1 = label1.split('-') item2 = label2.split('-') cell1, sim1, spg1 = item1[0], item1[1], item1[2].strip() cell2, sim2, spg2 = item2[0], item2[1], item2[2].strip() l1 = f"Init. Similarity: {sim1} ({spg1})" l2 = f"Opt. Similarity: {sim2} ({spg2})" ax1.plot(ref_pxrd[0], ref_pxrd[1], 'black', label=l1, lw=1.0, alpha=0.5) ax2.plot(ref_pxrd[0], ref_pxrd[1], 'black', label=l2, lw=1.0, alpha=0.5) ax1.plot(pxrd1[0], pxrd1[1], 'b:', label=cell1, lw=1.2, alpha=0.5) ax2.plot(pxrd2[0], pxrd2[1], 'b:', label=cell2, lw=1.2, alpha=0.5) ax1.set_xlabel('2θ (degrees)') ax1.set_ylabel('Intensity (a.u.)') ax2.set_xlabel('2θ (degrees)') ax2.set_ylabel('Intensity (a.u.)') ax1.legend() ax2.legend() fig.suptitle(f'PXRD Match {i+1}') fig.tight_layout() fig.savefig(f"pxrd_match_{i+1}.png", dpi=150) plt.close(fig) if len(pxrds) == 0: raise ValueError("No PXRDs found that match the reference PXRD well.") else: print("PXRDs found:", len(pxrds)) #print("Saving individual PXRD match figures...") #for i, (pxrd1, label1, pxrd2, label2) in enumerate(pxrds): #print(f"Saved {len(pxrds)} individual PXRD match figures.") ================================================ FILE: pyxtal/XRD_indexer.py ================================================ """ Module for PXRD indexing and lattice parameter estimation. """ from pyxtal import pyxtal from pyxtal.lattice import Lattice import numpy as np from itertools import combinations from pyxtal.symmetry import rf, Group, get_bravais_lattice, get_lattice_type, generate_possible_hkls from pyxtal.database.element import Element from collections import defaultdict def find_wp_assignments(comp, ids, nums): """ Assigns Wyckoff position IDs to a composition. This function can handle cases where a composition number is a sum of multiple Wyckoff multiplicities. Args: comp (list): The target composition counts, e.g., [18, 6]. ids (list): The list of Wyckoff position IDs, e.g., [1, 1, 6, 8, 9]. nums (list): The corresponding multiplicities for each ID, e.g., [8, 8, 4, 2, 2]. Returns: list: A list of all possible valid assignments. Each assignment is a list of lists, where each inner list contains the WP IDs for an element. """ # Pair IDs with their multiplicities and indices for unique tracking wp_info = list(zip(ids, nums, range(len(ids)))) # --- Helper function to find all subsets that sum to a target --- def find_subsets(target, available_wps, start_index=0, current_subset=[]): if target == 0: yield current_subset return if target < 0 or start_index == len(available_wps): return for i in range(start_index, len(available_wps)): wp_id, wp_num, original_index = available_wps[i] # To handle duplicate numbers, we only proceed if this is the first # occurrence or if the previous identical element was not chosen. #if i > start_index and available_wps[i][1] == available_wps[i-1][1]: # continue # Recurse with the current element included yield from find_subsets( target - wp_num, available_wps, i + 1, current_subset + [available_wps[i]] ) # --- Main backtracking solver --- solutions = [] def solve(comp_targets, current_assignment, available_wps): if not comp_targets: # Sort the assignment by the original index before storing sorted_assignment = sorted(current_assignment, key=lambda x: x[0]) # Extract just the WP lists in the correct order final_solution = [part for index, part in sorted_assignment] solutions.append(final_solution) return original_index, target_comp = comp_targets[0] remaining_comp = comp_targets[1:] # Find all possible ways to form the target composition number possible_subsets = list(find_subsets(target_comp, available_wps)) for subset in possible_subsets: # For each valid subset, create a new assignment new_assignment_part = [wp[0] for wp in subset] # Get just the IDs # Determine the remaining available WPs for the next recursive call used_indices = {wp[2] for wp in subset} next_available_wps = [wp for wp in available_wps if wp[2] not in used_indices] # Recurse, adding the original index along with the assignment part solve(remaining_comp, current_assignment + [(original_index, new_assignment_part)], next_available_wps) # Pair composition values with their original indices indexed_comp = list(enumerate(comp)) # Sort by composition value (descending) to prune search space faster sorted_indexed_comp = sorted(indexed_comp, key=lambda x: x[1], reverse=True) solve(sorted_indexed_comp, [], wp_info) # --- Remove duplicate solutions --- # The backtracking algorithm can produce solutions that are identical in content # but were arrived at through different paths (e.g., choosing identical # input WPs in a different order). We remove these duplicates here. unique_solutions = [] seen = set() for sol in solutions: # Convert the solution to a canonical, hashable representation # by sorting each inner list and converting the whole structure to tuples. canonical_sol = tuple(tuple(sorted(part)) for part in sol) if canonical_sol not in seen: seen.add(canonical_sol) unique_solutions.append(sol) return unique_solutions def get_cell_params(bravais, hkls, two_thetas, wave_length=1.54184): """ Calculate cell parameters for a given set of hkls. Args: bravais (int): Bravais lattice type (0-13) hkls: list of (h, k, l) tuples two_thetas: list of 2theta values wave_length: X-ray wavelength, default is Cu K-alpha """ hkls = np.array(hkls) two_thetas = np.array(two_thetas) # Convert to d-spacings thetas = np.radians(two_thetas / 2) d_spacings = wave_length / (2 * np.sin(thetas)) cells = [] ltype = get_lattice_type(bravais) if ltype == 6: # cubic, only need a h_sq_sum = np.sum(hkls**2, axis=1) cells = d_spacings * np.sqrt(h_sq_sum) #for m in range(len(cells)): print(cells[m], hkls[m], d_spacings[m], two_thetas[m]) mask = cells < 50.0 cells = cells[mask] cells = np.reshape(cells, [len(cells), 1]) hkls_out = hkls[mask] elif ltype == 5: # hexagonal, need a and c # need two hkls to determine a and c len_solutions = len(hkls) // 2 ds = (2 * np.sin(thetas) / wave_length)**2 A = np.zeros([len(hkls), 2]) A[:, 0] = 4/3 * (hkls[:, 0] ** 2 + hkls[:, 0] * hkls[:, 1] + hkls[:, 1] ** 2) A[:, 1] = hkls[:, 2] ** 2 B = np.reshape(ds, [len_solutions, 2]) A = np.reshape(A, [len_solutions, 2, 2])#; print(A.shape, B.shape) xs = np.linalg.solve(A, B)#; print(xs); import sys; sys.exit() mask1 = np.all(xs[:, :] > 0, axis=1) hkls_out = np.reshape(hkls, (len_solutions, 6)) hkls_out = hkls_out[mask1] xs = xs[mask1] cells = np.sqrt(1/xs) mask2 = cells[:, 0] < 50.0 cells = cells[mask2] hkls_out = hkls_out[mask2] elif ltype == 4: # tetragonal, need a and c # need two hkls to determine a and c len_solutions = len(hkls) // 2 ds = (2 * np.sin(thetas) / wave_length)**2 A = np.zeros([len(hkls), 2]) A[:, 0] = hkls[:, 0] ** 2 + hkls[:, 1] ** 2 A[:, 1] = hkls[:, 2] ** 2 B = np.reshape(ds, [len_solutions, 2]) A = np.reshape(A, [len_solutions, 2, 2])#; print(A.shape, B.shape) xs = np.linalg.solve(A, B)#; print(xs); import sys; sys.exit() mask1 = np.all(xs[:, :] > 0, axis=1) hkls_out = np.reshape(hkls, (len_solutions, 6)) hkls_out = hkls_out[mask1] xs = xs[mask1] cells = np.sqrt(1/xs) mask2 = np.all(cells[:, :2] < 50.0, axis=1) cells = cells[mask2] hkls_out = hkls_out[mask2] elif ltype == 3: # orthorhombic, need a, b, c # need three hkls to determine a, b, c len_solutions = len(hkls) // 3 ds = (2 * np.sin(thetas) / wave_length)**2 A = np.zeros([len(hkls), 3]) A[:, 0] = hkls[:, 0] ** 2 A[:, 1] = hkls[:, 1] ** 2 A[:, 2] = hkls[:, 2] ** 2 B = np.reshape(ds, [len_solutions, 3]) A = np.reshape(A, [len_solutions, 3, 3]) xs = np.linalg.solve(A, B)#; print(xs); import sys; sys.exit() mask1 = np.all(xs[:, :] > 0, axis=1) hkls_out = np.reshape(hkls, (len_solutions, 9)) hkls_out = hkls_out[mask1] xs = xs[mask1] cells = np.sqrt(1/xs) mask2 = np.all(cells[:, :3] < 65.0, axis=1) cells = cells[mask2] hkls_out = hkls_out[mask2] elif ltype == 2: # monoclinic, need a, b, c, beta # need four hkls to determine a, b, c, beta len_solutions = len(hkls) // 4 thetas = np.radians(two_thetas/2) ds = (2 * np.sin(thetas) / wave_length)**2 # hkls (4*N, 3) A=> N, 4, 4 A = np.zeros([len(hkls), 4]) A[:, 0] = hkls[:, 0] ** 2 A[:, 1] = hkls[:, 1] ** 2 A[:, 2] = hkls[:, 2] ** 2 A[:, 3] = hkls[:, 0] * hkls[:, 2] B = np.reshape(ds, [len_solutions, 4]) A = np.reshape(A, [len_solutions, 4, 4])#; print(A.shape, B.shape) xs = np.linalg.solve(A, B)#; print(xs); import sys; sys.exit() mask1 = np.all(xs[:, :3] > 0, axis=1) hkls_out = np.reshape(hkls, (len_solutions, 12))#;print(hkls.shape, mask1.shape, A.shape) hkls_out = hkls_out[mask1] xs = xs[mask1] cos_betas = -xs[:, 3] / (2 * np.sqrt(xs[:, 0] * xs[:, 2])) masks = np.abs(cos_betas) <= 1/np.sqrt(2) xs = xs[masks] hkls_out = hkls_out[masks] cos_betas = cos_betas[masks] sin_betas = np.sqrt(1 - cos_betas ** 2) cells = np.zeros([len(xs), 4]) cells[:, 1] = np.sqrt(1/xs[:, 1]) cells[:, 3] = np.degrees(np.arccos(cos_betas)) cells[:, 0] = np.sqrt(1/xs[:, 0]) / sin_betas cells[:, 2] = np.sqrt(1/xs[:, 2]) / sin_betas # force angle to be less than 90 mask = cells[:, 3] > 90.0 cells[mask, 3] = 180.0 - cells[mask, 3] mask2 = np.all(cells[:, :3] < 50.0, axis=1) cells = cells[mask2] hkls_out = hkls_out[mask2] #print(cells) else: msg = "Only cubic, tetragonal, hexagonal, and orthorhombic systems are supported." raise NotImplementedError(msg) return cells, hkls_out def get_d_hkl_from_cell(bravais, cells, h, k, l): """ Estimate the maximum hkl indices to consider based on the cell parameters and maximum 2theta. Args: bravais (int): Bravais lattice type (1-15) cells: cell parameters h: h index k: k index l: l index """ ltype = get_lattice_type(bravais) if ltype == 6: # cubic d = cells[:, 0] / np.sqrt(h**2 + k**2 + l**2) elif ltype == 5: # hexagonal a, c = cells[:, 0], cells[:, 1] d = 1 / np.sqrt((4/3) * (h**2 + h*k + k**2) / a**2 + l**2 / c**2) elif ltype == 4: # tetragonal a, c = cells[:, 0], cells[:, 1] d = 1 / np.sqrt((h**2 + k**2) / a**2 + l**2 / c**2) elif ltype == 3: # orthorhombic a, b, c = cells[:, 0], cells[:, 1], cells[:, 2] d = 1 / np.sqrt(h**2 / a**2 + k**2 / b**2 + l**2 / c**2) elif ltype == 2: # monoclinic a, b, c, beta = cells[:, 0], cells[:, 1], cells[:, 2], np.radians(cells[:, 3]) sin_beta = np.sin(beta) d = 1 / np.sqrt((h**2 / (a**2 * sin_beta**2)) + (k**2 / b**2) + (l**2 / (c**2 * sin_beta**2)) - (2 * h * l * np.cos(beta) / (a * c * sin_beta**2))) else: raise NotImplementedError("triclinic systems are not supported.") return d def calc_two_theta_from_cell(bravais, hkls, cells, wave_length=1.54184): """ Calculate expected 2theta values from hkls and cell parameters. Args: bravais (int): Bravais lattice type (1-15) hkls: hkl indices (np.array) cells: cell parameters wave_length: X-ray wavelength, default is Cu K-alpha """ h, k, l = hkls[:, 0], hkls[:, 1], hkls[:, 2] ltype = get_lattice_type(bravais) if ltype == 6: # cubic a = cells[0] d = a / np.sqrt(h**2 + k**2 + l**2)#; print('ddddd', d) elif ltype == 5: # hexagonal a, c = cells[0], cells[1] d = 1 / np.sqrt((4/3) * (h**2 + h*k + k**2) / a**2 + l**2 / c**2) elif ltype == 4: # tetragonal a, c = cells[0], cells[1] d = 1 / np.sqrt((h**2 + k**2) / a**2 + l**2 / c**2) elif ltype == 3: # orthorhombic a, b, c = cells[0], cells[1], cells[2] d = 1 / np.sqrt(h**2 / a**2 + k**2 / b**2 + l**2 / c**2) elif ltype == 2: # monoclinic a, b, c, beta = cells[0], cells[1], cells[2], np.radians(cells[3]) sin_beta = np.sin(beta) d = 1 / np.sqrt((h**2 / (a**2 * sin_beta**2)) + (k**2 / b**2) + (l**2 / (c**2 * sin_beta**2)) - (2 * h * l * np.cos(beta) / (a * c * sin_beta**2))) else: raise NotImplementedError("triclinic systems are not supported.") # Handle cases where sin_theta > 1 sin_theta = wave_length / (2 * d) valid = sin_theta <= 1#; print(d[~valid]) two_thetas = 2 * np.degrees(np.arcsin(sin_theta[valid])) two_thetas = np.round(two_thetas, decimals=3) two_thetas, ids = np.unique(two_thetas, return_index=True) return two_thetas, hkls[valid][ids] def get_seeds(bravais, hkls, two_thetas): """ Select all possible seed hkls from the provided hkls based on the space group. Args: bravais (int): Bravais lattice type (0-13) hkls: list of (h, k, l) tuples two_thetas: list of 2theta values Returns: seed_hkls: a list of hkls for seeding seed_thetas: corresponding two_thetas """ seed_hkls = [] seed_thetas = [] # For cubic, we can select any hkl. ltype = get_lattice_type(bravais) if ltype == 6: # cubic seed_hkls, seed_thetas = hkls, two_thetas # For hexagonal/tetragonal, select two hkls and avoid two (h,k,0) or (0,0,l) cases elif ltype in [4, 5]: # loop all possible pairs and exclude invalid ones for i in range(len(hkls)-1): h1, k1, l1 = hkls[i] for j in range(i+1, len(hkls)): h2, k2, l2 = hkls[j] if (l1 == 0 and l2 == 0): continue elif (h1 == 0 and k1 == 0) and (h2 == 0 and k2 == 0): continue seed_hkls.append((h1, k1, l1)) seed_hkls.append((h2, k2, l2)) seed_thetas.append(two_thetas[i]) seed_thetas.append(two_thetas[j]) # For orthororhombic, select three hkls and avoid (h,0,0), (0,k,0), (0,0,l) elif ltype == 3: for i in range(len(hkls)-1): h1, k1, l1 = hkls[i] for j in range(i+1, len(hkls)): h2, k2, l2 = hkls[j] for k in range(j+1, len(hkls)): h3, k3, l3 = hkls[k] if (h1 == 0 and h2 == 0 and h3 == 0): continue elif (k1 == 0 and k2 == 0 and k3 == 0): continue elif (l1 == 0 and l2 == 0 and l3 == 0): continue # Note may still have something like (111), (222), (333) seed_hkls.append((h1, k1, l1)) seed_hkls.append((h2, k2, l2)) seed_hkls.append((h3, k3, l3)) seed_thetas.append(two_thetas[i]) seed_thetas.append(two_thetas[j]) seed_thetas.append(two_thetas[k]) elif ltype == 2: # monoclinic for i in range(len(hkls)-1): h1, k1, l1 = hkls[i] for j in range(i+1, len(hkls)): h2, k2, l2 = hkls[j] for k in range(j+1, len(hkls)): h3, k3, l3 = hkls[k] for m in range(k+1, len(hkls)): h4, k4, l4 = hkls[m] if (h1 == 0 and h2 == 0 and h3 == 0 and h4 == 0): continue elif (k1 == 0 and k2 == 0 and k3 == 0 and k4 == 0): continue elif (l1 == 0 and l2 == 0 and l3 == 0 and l4 == 0): continue seed_hkls.append((h1, k1, l1)) seed_hkls.append((h2, k2, l2)) seed_hkls.append((h3, k3, l3)) seed_hkls.append((h4, k4, l4)) seed_thetas.append(two_thetas[i]) seed_thetas.append(two_thetas[j]) seed_thetas.append(two_thetas[k]) seed_thetas.append(two_thetas[m]) else: raise NotImplementedError("mono/tri-clinic systems are not supported.") return seed_hkls, seed_thetas def get_unique_thetas(xrd, bravais): ltype = get_lattice_type(bravais) if ltype == 6: # cubic unique_thetas = xrd.pxrd[:20,0] else: # deal with (001, 002, 003) for spg < 195 int_counts = [] for jj in range(1, 5): ratio = np.sin(np.radians(xrd.pxrd[jj, 0] / 2)) / np.sin(np.radians(xrd.pxrd[0, 0] / 2)) if ratio > 1.1 and abs(ratio - round(ratio)) < 0.01: int_counts.append(jj) # in case two are related if 1 not in int_counts: for jj in range(2, 10): ratio = np.sin(np.radians(xrd.pxrd[jj, 0] / 2)) / np.sin(np.radians(xrd.pxrd[1, 0] / 2)) if ratio > 1.1 and abs(ratio - round(ratio)) < 0.01: int_counts.append(jj) # if more than three ratios are close to integers, only keep the first peak if len(int_counts) > 0: unique_thetas = [] for jj in range(min(15, len(xrd.pxrd))): if jj == 0 or jj not in int_counts: unique_thetas.append(xrd.pxrd[jj, 0]) unique_thetas = np.array(unique_thetas) print('processed', unique_thetas) else: unique_thetas = xrd.pxrd[:min([15, len(xrd.pxrd)]), 0] # Remove two consecutive peaks that are very close filtered_thetas = [unique_thetas[0]] for jj in range(1, len(unique_thetas)): if abs(unique_thetas[jj] - unique_thetas[jj-1]) > 0.02: filtered_thetas.append(unique_thetas[jj]) unique_thetas = np.array(filtered_thetas) print("Final thetas:", unique_thetas) return unique_thetas def get_cell_from_multi_hkls(bravais, hkls, two_thetas, long_thetas=None, wave_length=1.54184, tolerance=0.1, use_seed=True, trial_hkls=None, max_mismatch=20): """ Estimate the cell parameters from multiple (hkl, two_theta) inputs. The idea is to use the Bragg's law to estimate the lattice parameters. We need to run multiple trials and select the best one. Args: bravais (int): Bravais lattice type (0-13) hkls: list of (h, k, l) tuples two_thetas: list of 2theta values long_thetas: array of all observed 2theta values wave_length: X-ray wavelength, default is Cu K-alpha tolerance: tolerance for matching 2theta values, default is 0.1 degrees use_seed: whether to use seed hkls for initial cell estimation trial_hkls: pre-generated trial hkls to speed up calculation max_mismatch: maximum number of mismatched peaks allowed Returns: cells: list of solutions """ if long_thetas is None: long_thetas = two_thetas if use_seed: seed_hkls, seed_thetas = get_seeds(bravais, hkls, two_thetas)#; print(seed_hkls, seed_thetas) cells, hkls = get_cell_params(bravais, seed_hkls, seed_thetas, wave_length)#; print(cells) else: cells, hkls = get_cell_params(bravais, hkls, two_thetas, wave_length)#; print(cells) if trial_hkls is None: trial_hkls = generate_possible_hkls(bravais, 100, 100, 100) #cells = np.array(cells) if len(cells) == 0: return [] # keep cells up to 4 decimal places if bravais <= 3: cells[:, -1] = np.round(cells[:, -1], decimals=2) cells[:, :3] = np.round(cells[:, :3], decimals=4) elif bravais > 12: cells = np.round(cells, decimals=5) _, unique_ids = np.unique(cells, axis=0, return_index=True) hkls = hkls[unique_ids]#; print(cells) # remove duplicates cells = cells[unique_ids] # get the maximum h from assuming the cell[-1] is (h00) d_100s = get_d_hkl_from_cell(bravais, cells, 1, 0, 0) d_010s = get_d_hkl_from_cell(bravais, cells, 0, 1, 0) d_001s = get_d_hkl_from_cell(bravais, cells, 0, 0, 1) theta_100s = 2*np.degrees(np.arcsin(wave_length / (2 * d_100s))) theta_010s = 2*np.degrees(np.arcsin(wave_length / (2 * d_010s))) theta_001s = 2*np.degrees(np.arcsin(wave_length / (2 * d_001s))) h_maxs = np.array(long_thetas[-1] / theta_100s, dtype=int); h_maxs[h_maxs > 100] = 100 k_maxs = np.array(long_thetas[-1] / theta_010s, dtype=int); k_maxs[k_maxs > 100] = 100 l_maxs = np.array(long_thetas[-1] / theta_001s, dtype=int); l_maxs[l_maxs > 100] = 100 solutions = [] for i, cell in enumerate(cells): if cell.min() <= 2.0: continue # skip too small cells h_max, k_max, l_max = h_maxs[i], k_maxs[i], l_maxs[i] mask = (trial_hkls[:,0] <= h_max) & (trial_hkls[:,1] <= k_max) & (trial_hkls[:,2] <= l_max) test_hkls = trial_hkls[mask] exp_thetas, exp_hkls = calc_two_theta_from_cell(bravais, test_hkls, cell, wave_length) if len(exp_thetas) == 0: continue errors_matrix_raw = long_thetas[:, np.newaxis] - exp_thetas[np.newaxis, :] errors_matrix = np.abs(errors_matrix_raw) within_tolerance = errors_matrix < tolerance has_obs_match = np.any(within_tolerance, axis=1) ids_matched = np.where(has_obs_match)[0] if len(ids_matched) == len(long_thetas): # Get the obs. peaks matched_peaks = [] for id in ids_matched: errors = errors_matrix[id] obs_theta = long_thetas[id] hkl_id = np.argmin(errors) error = errors_matrix_raw[id, hkl_id] matched_peaks.append((exp_hkls[hkl_id], obs_theta, error)) mis_obs_match = np.any(within_tolerance, axis=0) ids_mis_matched = np.where(~mis_obs_match)[0] mis_matched_peaks = [] for id in ids_mis_matched: hkl = exp_hkls[id] theta = exp_thetas[id] if theta < long_thetas[-1] and abs(hkl).max() < 3: mis_matched_peaks.append((hkl, theta)) if len(mis_matched_peaks) <= max_mismatch: solutions.append({ 'cell': cell, 'matched_peaks': matched_peaks, 'mis_matched_peaks': mis_matched_peaks, 'id': hkls[i], }) #if len(mis_matched_peaks) > 0: # print(cell, mis_matched_peaks)#; import sys; sys.exit() return solutions def get_cell_from_thetas(spg, long_thetas, N_add=5, max_mismatch=20, theta_tol=0.25, cell_tol=0.2, hkl_max=(2, 3, 10), max_square=20, N_batch=20, verbose=False): """ Estimate the cell parameters from multiple 2theta inputs. Args: spg (int): space group number (1-230) long_thetas: list of 2theta values N_add: number of extra peaks to consider beyond the number of hkls max_mismatch: maximum number of mismatched peaks allowed theta_tol: tolerance for matching 2theta values, default is 0.25 degrees cell_tol: tolerance for considering two cells as the same, default is 0.2 N_batch: batch size for processing guesses verbose: whether to print verbose output Returns: cells: list of solutions """ bravais = get_bravais_lattice(spg) trial_hkls = generate_possible_hkls(bravais, 50, 50, 50) unique_thetas = long_thetas group = Group(spg) h, k, l = hkl_max guesses = group.generate_hkl_guesses(h, k, l, max_square=max_square, verbose=True) guesses = np.array(guesses) print("Total guesses:", len(guesses), unique_thetas) sum_squares = np.sum(guesses**2, axis=(1,2)) sorted_indices = np.argsort(sum_squares) guesses = guesses[sorted_indices] n_peaks = len(guesses[0]) N = min([n_peaks + N_add, len(unique_thetas)]) available_peaks = long_thetas[:N] thetas = [] for peak_combo in combinations(range(N), n_peaks): thetas.extend(available_peaks[list(peak_combo)]) N_thetas = len(thetas) // n_peaks thetas = np.array(thetas) thetas = np.tile(thetas, N_batch) results = [] cell_all = [] for i in range(len(guesses)//N_batch + 1): if i == len(guesses)//N_batch: N_batch = len(guesses) - N_batch * i if N_batch == 0: break else: thetas = thetas[:N_thetas * n_peaks * N_batch] hkls_t = np.tile(guesses[N_batch*i:N_batch*(i+1)], (1, N_thetas, 1)) hkls_t = np.reshape(hkls_t, (-1, 3)) sols = get_cell_from_multi_hkls(bravais, hkls_t, thetas, long_thetas, use_seed=False, trial_hkls=trial_hkls, tolerance=theta_tol, max_mismatch=max_mismatch) for sol in sols: guess, match, mis_match = sol['id'], sol['matched_peaks'], sol['mis_matched_peaks'] if len(match) == len(long_thetas): cell1 = sol['cell'] #np.sort(np.array(sol['cell'])) d2 = np.sum(guess**2) if len(cell_all) == 0: cell_all = np.array([cell1]) if verbose: print(f"Guess: {guess}, {d2}, {cell1}, {len(mis_match)}/{len(long_thetas)}") results.append(sol) else: diffs = np.sum((cell_all - cell1)**2, axis=1) if len(cell_all[diffs < cell_tol]) == 0: if verbose: print(f"Guess: {guess}, {d2}, {cell1}, {len(mis_match)}/{len(long_thetas)}") results.append(sol) cell_all = np.vstack([cell_all, cell1]) return results class XtalManager: def __init__(self, spg, species, numIons, cell, WPs): """ Crystal Manager is used to handle crystal structure related operations. Args: spg (int): Space group number WPs (list): Wyckoff positions cell (list): Cell parameters """ self.spg = Group(spg) self.WPs = WPs self.cell = cell self.species = species self.numIons = numIons dof = 0 sites = [[] for _ in range(len(species))] for i, wp in enumerate(WPs): for _wp in wp: dof += self.spg[_wp].get_dof() sites[i].append(self.spg[_wp].get_label()) self.dof = dof self.sites = sites print(f"Space group: {spg}, Wyckoff positions: {sites}, DOF: {dof}") def generate_structure(self): """ Generate the crystal structure from the Wyckoff positions and cell parameters. """ xtal = pyxtal() xtal.from_random(3, self.spg, self.species, self.numIons, lattice = self.cell, sites=self.sites, force_pass=True) return xtal class WPManager: def __init__(self, spg, cell, composition={'Si': 1, 'O': 2}, max_wp=8, max_Z=8, max_dof=10): """ WP Manager is used to infer likely Wyckoff positions from the given space group, cell, composition, and density constraint. Args: spg (int): Space group number cell (list): Cell parameters composition (dict): Elemental composition max_wp (int): Maximum number of Wyckoff positions to consider max_Z (int): Maximum Z value to consider for volume estimation max_dof (int): Maximum degrees of freedom to consider """ from pandas import read_csv df = read_csv(rf("pyxtal", "database/spg_num_wps_raw.csv")) self.spg = spg self.df = df[df['spg'] == self.spg] self.cell = cell self.composition = composition self.comp = [composition[key] for key in composition.keys()] self.group = Group(spg) self.orders = self.group.get_orders() self.lattice = Lattice.from_1d_representation(cell, self.group.lattice_type) volume = self.lattice.volume self.max_wp = max_wp self.max_dof = max_dof vol = [0, 0] for el in composition.keys(): sp = Element(el) vol1, vol2 = 0.8*sp.covalent_radius**3, 4*sp.covalent_radius**3 #sp.vdw_radius**3 vol[0] += composition[el] * vol1 * np.pi * 4 / 3 vol[1] += composition[el] * vol2 * np.pi * 4 / 3 self.Zs = (int(np.round(volume / vol[1])), int(np.round(volume / vol[0]))) if self.Zs[1] > max_Z: self.Zs = (self.Zs[0], max_Z) print(f"Estimated Z range: {self.Zs} {volume} {vol}") def get_wyckoff_positions_bak(self): """ Infer possible Wyckoff position combinations based on the composition and Z range. """ sols = [] for Z in range(self.Zs[0], self.Zs[1]+1): comp = [n * Z for n in self.comp] wps, _, ids = self.group.list_wyckoff_combinations(comp, numWp=(0, self.max_wp)) indices = sorted(range(len(ids)), key=lambda i: sum(len(x) for x in ids[i])) ids = [ids[i] for i in indices] wps = [wps[i] for i in indices] if len(ids) > 0: #print(f"Z={Z}: Found {len(ids)} Wyckoff position combinations.") wp_lists = [] for id in ids: # Check if the combination is alternative to existing ones duplicate = False tmp = [len(self.group)-1-item for sublist in id for item in sublist] for order in self.orders: tmp_list = order[tmp].tolist() #print("Checking order:", wps[i], tmp, tmp_list) if tmp_list in wp_lists: duplicate = True #print(wps[i], "is duplicate") break if not duplicate: dof = [self.group[wp].get_dof() for sublist in id for wp in sublist] wp_lists.append(tmp) sols.append((self.spg, comp, self.lattice, id, len(tmp), sum(dof))) #print("Added:", self.spg, comp, id) print(f"Z={Z}: Kept {len(sols)} Wyckoff position combinations.") # sort sols by DOF and number of WPs sols = sorted(sols, key=lambda x: (x[5], x[4])) return sols def get_wyckoff_positions(self): """ Infer possible Wyckoff position combinations based on the composition and Z range. """ sols = [] for Z in range(self.Zs[0], self.Zs[1]+1): df_z = self.df[self.df['n_atoms'] == Z * sum(self.comp)] #print(df_z) if len(df_z) == 0: continue #print(f"Z={Z}: Found {len(df_z)} Wyckoff position combinations.") comp = [n * Z for n in self.comp] wp_lists = [] for _, row in df_z.iterrows(): ids = [int(x) for x in row['wps'].split('-')] nums = [self.group[id].multiplicity for id in ids] if len(ids) > self.max_wp: continue solutions = find_wp_assignments(comp, ids, nums) #print(comp, ids, nums, solutions)#; import sys; sys.exit() for sol in solutions: dof = [self.group[w].get_dof() for wp in sol for w in wp] #print([self.group[w].get_label() for wp in sol for w in wp]) if sum(dof) > self.max_dof: continue duplicate = False tmp = [len(self.group)-1-item for sublist in sol for item in sublist] for order in self.orders: tmp_list = order[tmp].tolist() #print("Checking order:", wps[i], tmp, tmp_list) if tmp_list in wp_lists: duplicate = True #print(wps[i], "is duplicate") break if not duplicate: wp_lists.append(tmp) sols.append((self.spg, comp, self.lattice, sol, len(sol), sum(dof))) #print("Added:", self.spg, comp, ids) print(f"Z={Z}: Kept {len(sols)} Wyckoff position combinations.") # sort sols by DOF and number of WPs #import sys; sys.exit() sols = sorted(sols, key=lambda x: (x[5], x[4])) return sols class CellManager: def __init__(self, spg, params, missing): # Store raw parameters self.raw_params = params # Sort dimensions immediately for consistent comparison (e.g. [5, 44] == [44, 5]) #self.dims = np.sort(np.array(params)) self.dims = np.array(params) self.missing = missing # Proxy for size (Area for 2D, Volume for 3D) used for sorting self.group = Group(spg) lattice = Lattice.from_1d_representation(self.dims, self.group.lattice_type) self.size_proxy = lattice.volume def is_supercell_of(self, other, tol=0.05): """Instance method: Check if 'self' is an integer multiple (supercell) of 'other'.""" ratios = self.dims / other.dims # Check if ratios are close to integers (1, 2, 3...) is_integer = np.all(np.abs(ratios - np.round(ratios)) < tol) # Check if it is actually larger (at least one dimension is > 1.01x) is_larger = np.any(np.round(ratios) > 1.01) return is_integer and is_larger def is_similar_to(self, other, tol=0.04): """Instance method: Check if 'self' is nearly identical to 'other' (duplicate).""" diff = np.abs(self.dims - other.dims) / other.dims return np.all(diff < tol) def __repr__(self): return f"Cell: {self.dims}, Missing: {self.missing}" @classmethod def consolidate(cls, raw_data, merge_tol=0.04, supercell_tol=0.05, max_solutions=5, verbose=False): """ Class method: Takes raw list of [dims, missing], instantiates objects, sorts, merges duplicates, removes supercells, and returns the clean list. """ # 1. Instantiate objects solutions = [cls(d[0], d[1], d[2]) for d in raw_data] # 2. Sort: Primary = Fewest Missing (Quality), Secondary = Smallest Size (Parsimony) solutions.sort(key=lambda x: (x.size_proxy, x.missing)) kept_solutions = [] indices_to_skip = set() print(f"{'Status':<10} | {'Dims (Sorted)':<28} | {'Missing':<8} | {'Note'}") print("-" * 75) for i in range(len(solutions)): if i in indices_to_skip: continue base = solutions[i] kept_solutions.append(base) print(f"{'KEEP':<10} | {str(base.dims):<28} | {base.missing:<8} | Best candidate") if len(kept_solutions) >= max_solutions: print(f"Reached maximum of {max_solutions} solutions, stopping further consolidation.") break # Sweep through the rest of the list to find duplicates or supercells for j in range(i + 1, len(solutions)): if j in indices_to_skip: continue candidate = solutions[j] # CHECK 1: Merge (Duplicate) if candidate.is_similar_to(base, tol=merge_tol): if candidate.missing < base.missing: if verbose: print(f"{' SWAP':<10} | {str(candidate.dims):<28} | {candidate.missing:<8} | Better than base, replacing") # Replace the last added solution (which was the old base) kept_solutions[-1] = candidate # Update base for future comparisons in this inner loop base = candidate else: # Otherwise, just drop the candidate if verbose: print(f"{' MERGE':<10} | {str(candidate.dims):<28} | {candidate.missing:<8} | Similar to base (dropped)") continue # CHECK 2: Drop (Supercell Artifact) if candidate.is_supercell_of(base, tol=supercell_tol): if candidate.missing > base.missing + 2: indices_to_skip.add(j) ratio = np.round(candidate.dims / base.dims, 1) if verbose: print(f"{' DROP':<10} | {str(candidate.dims):<28} | {candidate.missing:<8} | Supercell {ratio}") #if verbose: print(f"Consolidation: {len(kept_solutions)} unique solutions retained from {len(raw_data)} entries.") return kept_solutions if __name__ == "__main__": data = [([9, 3], [2, 2, 2, 2], [3, 3, 3, 3], 1), ([4, 4, 4, 2, 4], [10, 10, 11, 12, 13], [4, 4, 4, 4, 2], 4), ] for d in data: comp, ids, nums, n = d sols = find_wp_assignments(comp, ids, nums) print('input: ', d, '\n', sols) if False: from pyxtal import pyxtal from time import time np.set_printoptions(precision=4, suppress=True) xtal = pyxtal() data = [] for cif in [ #'pyxtal/database/cifs/JVASP-97915.cif', # Fm-3m, 0.9s #'pyxtal/database/cifs/JVASP-86205.cif', # Im-3 204, 0.1s #'pyxtal/database/cifs/JVASP-28634.cif', # P3m1, 0.1s 'pyxtal/database/cifs/JVASP-85365.cif', # P4/mmm, 0.6s 'pyxtal/database/cifs/JVASP-62168.cif', # Pnma, 33s #'pyxtal/database/cifs/JVASP-98225.cif', # P21/c, 14s #'pyxtal/database/cifs/JVASP-50935.cif', # Pm, 10s #'pyxtal/database/cifs/JVASP-28565.cif', # Cm, 100s #'pyxtal/database/cifs/JVASP-36885.cif', # Cm, 100s #'pyxtal/database/cifs/JVASP-42300.cif', # C2, 178s #'pyxtal/database/cifs/JVASP-47532.cif', # P2/m, #'pyxtal/database/cifs/JVASP-25063.cif', # bad slab #'pyxtal/database/cifs/JVASP-119184.cif', # Imm2 44 #'pyxtal/database/cifs/JVASP-141590.cif', # R-3m 166 #'pyxtal/database/cifs/JVASP-45907.cif', # R-3m 166 #'pyxtal/database/cifs/JVASP-119739.cif', # C2/m 12 ]: t0 = time() xtal.from_seed(cif) xrd = xtal.get_XRD(thetas=[0, 120], SCALED_INTENSITY_TOL=0.5) cell_ref = np.sort(np.array(xtal.lattice.encode())) long_thetas = xrd.pxrd[:20, 0] spg = xtal.group.number bravais = get_bravais_lattice(spg) print("\n", cif, xtal.lattice, xtal.group.symbol, spg) print(xrd.by_hkl(N_max=20)) # Get the a list of hkl guesses and sort them by d^2 if bravais > 10: N_add, N_batch = 3, 5 elif bravais > 2: N_add, N_batch = 5, 20 else: N_add, N_batch = 8, 20 if bravais >= 7: guesses = xtal.group.generate_hkl_guesses(2, 3, 10, max_square=101, total_square=110, verbose=True) elif spg >= 3: guesses = xtal.group.generate_hkl_guesses(2, 2, 5, max_square=29, total_square=40, verbose=True) #guesses = xtal.group.generate_hkl_guesses(2, 2, 2, max_square=29, total_square=40, verbose=True) else: if bravais == 2: # monoclinic-S guesses = xtal.group.generate_hkl_guesses(3, 3, 5, max_square=29, total_square=40, verbose=True) else: guesses = xtal.group.generate_hkl_guesses(4, 3, 4, max_square=29, total_square=35, verbose=True) #guesses = xtal.group.generate_hkl_guesses(3, 3, 3, max_square=15, total_square=36, verbose=True) guesses = np.array(guesses) print("Total guesses:", len(guesses)) sum_squares = np.sum(guesses**2, axis=(1,2)) sorted_indices = np.argsort(sum_squares) guesses = guesses[sorted_indices] if len(guesses) > 500000: guesses = guesses[:500000] #guesses = np.array([[[0, 0, 2], [1, 0, 1], [0, 1, 3]]]) #guesses = np.array([[[2, 0, 0], [1, 1, 0], [0, 0, 2], [2, 0, -2]]]) #guesses = np.array([[[0, 0, -1], [1, 1, 0], [1, 1, -1], [0, 2, -5]]]) # Check the quality of each (hkl, 2theta) solutions cell2 = np.sort(np.array(xtal.lattice.encode())) if spg <= 15 and cell2[3] > 90: cell2[3] = 180 - cell2[3] trial_hkls = generate_possible_hkls(bravais, 100, 100, 100) # Try each combination of n peaks from the first n+1 peaks unique_thetas = get_unique_thetas(xrd, bravais) n_peaks = len(guesses[0]) N = min(n_peaks + N_add, len(unique_thetas)) available_peaks = unique_thetas[:N]; print(available_peaks) thetas = [] for peak_combo in combinations(range(n_peaks + N_add), n_peaks): thetas.extend(available_peaks[list(peak_combo)]) N_thetas = len(thetas) // n_peaks thetas = np.array(thetas) thetas = np.tile(thetas, N_batch) found = False d2 = 0 cell_all = [] for i in range(len(guesses)//N_batch + 1): if i == len(guesses)//N_batch: N_batch = len(guesses) - N_batch * i if N_batch == 0: break else: thetas = thetas[:N_thetas * n_peaks * N_batch] hkls_t = np.tile(guesses[N_batch*i:N_batch*(i+1)], (1, N_thetas, 1)) hkls_t = np.reshape(hkls_t, (-1, 3))#, order='F') solutions = get_cell_from_multi_hkls(bravais, hkls_t, thetas, long_thetas, tolerance=0.2, use_seed=False, trial_hkls=trial_hkls) if i % 1000 == 0: print(f"Processed {N_batch*i}/{d2}, found {len(cell_all)} cells.") for sol in solutions: cell1 = np.sort(np.array(sol['cell'])) N_mis = len(sol['mis_matched_peaks']) guess = sol['id'] d2 = np.sum(guess**2) if len(cell_all) == 0: cell_all = np.array([np.sort(np.array(sol['cell']))]) print(f"Guess: {guess}, {d2}/{N_mis}/0 -> {cell1}") else: diffs = np.sum((cell_all - cell1)**2, axis=1) if len(cell_all[diffs < 0.1]) == 0: print(f"Guess: {guess}, {d2}/{N_mis}/{len(cell_all)} -> {cell1}") cell_all = np.vstack((cell_all, cell1)) if len(cell_all) >= 100 or np.max(cell1) > 100: # stop if find very big cells found = True break if found: break t1 = time() data.append((cif, bravais, d2, i*N_batch, len(cell_all), t1-t0)) for d in data: print(d) """ ('pyxtal/database/cifs/JVASP-97915.cif', 225, 11, 1, 0.9944178674744656, 0.8724310398101807) ('pyxtal/database/cifs/JVASP-86205.cif', 204, 4, 1, 0.9999808799880138, 0.10700225830078125) ('pyxtal/database/cifs/JVASP-28634.cif', 156, 2, 1, 0.9999999999999456, 0.12210202217102051) ('pyxtal/database/cifs/JVASP-85365.cif', 123, 16, 11, 0.999999999999978, 0.5885009765625) ('pyxtal/database/cifs/JVASP-62168.cif', 62, 34, 123, 0.9999999999999891, 32.97966909408569) ('pyxtal/database/cifs/JVASP-98225.cif', 14, 14, 3, 0.9999291925203678, 35.536349296569824) ('pyxtal/database/cifs/JVASP-50935.cif', 6, 6, 25, 0.9998350565457528, 11.00560998916626) ('pyxtal/database/cifs/JVASP-28565.cif', 8, 35, 3824, 0.9995855322890919, 490.50669598579407) ('pyxtal/database/cifs/JVASP-97915.cif', 225, 11, 1, 0.9942656034459425, 0.9070873260498047) ('pyxtal/database/cifs/JVASP-86205.cif', 204, 4, 1, 0.9997322519800832, 0.09690594673156738) ('pyxtal/database/cifs/JVASP-28634.cif', 156, 2, 1, 0.9997539680387753, 0.07663106918334961) ('pyxtal/database/cifs/JVASP-85365.cif', 123, 16, 9, 0.9997570762997596, 0.3383021354675293) ('pyxtal/database/cifs/JVASP-62168.cif', 62, 34, 15, 0.9997220764747486, 13.73779296875) ('pyxtal/database/cifs/JVASP-98225.cif', 14, 14, 1, 0.9997723881589121, 21.532269716262817) ('pyxtal/database/cifs/JVASP-50935.cif', 6, 6, 25, 0.9997130006576738, 10.676042079925537) ('pyxtal/database/cifs/JVASP-28565.cif', 8, 35, 2885, 0.9995837967820846, 218.40485000610352) ('pyxtal/database/cifs/JVASP-36885.cif', 6, 5, 25, 0.9997727973911672, 10.984601259231567) ('pyxtal/database/cifs/JVASP-42300.cif', 5, 25, 1, 0.9993642422227232, 84.00993585586548) """ ================================================ FILE: pyxtal/__init__.py ================================================ """ PyXtal: A Python library for crystal structure generation and manipulation. This module initializes the pyxtal package, providing essential imports and utility functions. """ # Standard Libraries import itertools import json from copy import deepcopy # Third-Party Libraries import numpy as np from ase import Atoms from math import gcd from pymatgen.core.structure import Molecule, Structure # PyXtal Modules from pyxtal.block_crystal import block_crystal from pyxtal.crystal import random_crystal from pyxtal.io import read_cif, structure_from_ext, write_cif from pyxtal.lattice import Lattice from pyxtal.molecule import pyxtal_molecule from pyxtal.operations import SymmOp, apply_ops, get_inverse from pyxtal.representation import representation, representation_atom from pyxtal.symmetry import Group, Wyckoff_position from pyxtal.tolerance import Tol_matrix from pyxtal.version import __version__ from pyxtal.viz import display_atomic, display_cluster, display_molecular from pyxtal.wyckoff_site import atom_site, mol_site from pyxtal.wyckoff_split import wyckoff_split from pyxtal.database.element import Element # Uncomment the following line to set the package name # name = "pyxtal" def print_logo(): """ print out the logo and version information """ print( r""" ______ _ _ _ (_____ \ \ \ / / | | _____) ) _ \ \/ / |_ ____| | | ____/ | | | ) (| _)/ _ | | | | | |_| |/ /\ \ |_( (_| | |___ |_| \__ /_/ \_\___)__|_|_____) (____/ """ ) print("\n") print("-------------------(version", __version__, ")--------------------\n") print("A Python package for random crystal generation") print("The source code is available at https://github.com/MaterSim/PyXtal") print("by Zhu's group at the University of North Carolina at Charlotte\n\n") class pyxtal: """ Class for handling atomic crystals based on symmetry constraints Examples -------- To create a new structure instance >>> from pyxtal import pyxtal >>> struc = pyxtal() one can either use pyxtal to generate a random symmetric structure >>> struc.from_random(3, 227, ['C'], [8]) or load a structure from a file or ASE atoms or Pymatgen structure object >>> struc.from_seed('diamond.cif') # as a string >>> struc.from_seed(diamond_ase) # as a ase atoms object >>> struc.from_seed(diamond_pymatgen) # as a pymatgen structure object as long as the struc is created, you can check their symmetry as follows >>> struc.get_site_labels() {'C': ['8a']} >>> struc ------Crystal from random------ Dimension: 3 Composition: C8 Group: Fd-3m (227) cubic lattice: 4.3529 4.3529 4.3529 90.0000 90.0000 90.0000 Wyckoff sites: C @ [0.1250 0.1250 0.1250], WP: 8a, Site symmetry: -4 3 m The structure object can be easily manipulated via `apply_perturbtation` or `subgroup` function >>> struc2 = struc.subgroup_once(H=141) >>> struc2 ------Crystal from Wyckoff Split------ Dimension: 3 Composition: C8 Group: I41/amd (141) tetragonal lattice: 3.3535 3.3535 4.6461 90.0000 90.0000 90.0000 Wyckoff sites: C @ [0.0000 0.2500 0.3750], WP: 4b, Site symmetry: -4 m 2 Alternatively, one can easily compute its XRD via the `pyxtal.XRD` class >>> xrd = struc.get_XRD() >>> xrd 2theta d_hkl hkl Intensity Multi 32.706 2.738 [ 1 1 1] 100.00 8 54.745 1.677 [ 2 2 0] 40.95 12 65.249 1.430 [ 3 1 1] 20.65 24 81.116 1.186 [ 4 0 0] 5.15 6 90.236 1.088 [ 3 3 1] 8.24 24 105.566 0.968 [ 4 2 2] 14.44 24 115.271 0.913 [ 5 1 1] 10.03 24 133.720 0.838 [ 4 4 0] 9.80 12 148.177 0.802 [ 5 3 1] 28.27 48 One can also try to get the transition path between two pyxtals that are symmetry related via the `get_transition` function >>> s1 = pyxtal() >>> s2 = pyxtal() >>> s1.from_seed("pyxtal/database/cifs/0-G62.cif") #structure with low symmetry >>> s2.from_seed("pyxtal/database/cifs/2-G71.cif") #structure with high symmetry >>> strucs, _, _, _, _ = s2.get_transition(s1) # get the transition from high to low >>> strucs [ ------Crystal from Transition 0 0.000------ Dimension: 3 Composition: O24Mg4W4Pb8 Group: Pnma (62) orthorhombic lattice: 11.6075 8.0526 5.8010 90.0000 90.0000 90.0000 Wyckoff sites: Mg @ [ 0.8750 0.2500 0.7500], WP [4c] Site [.m.] Pb @ [ 0.6406 0.0053 0.7856], WP [8d] Site [1] W @ [ 0.6119 0.2500 0.2483], WP [4c] Site [.m.] O @ [ 0.6292 0.0083 0.2235], WP [8d] Site [1] O @ [ 0.4966 0.2500 0.0093], WP [4c] Site [.m.] O @ [ 0.5055 0.2500 0.4897], WP [4c] Site [.m.] O @ [ 0.7308 0.2500 0.9717], WP [4c] Site [.m.] O @ [ 0.7467 0.2500 0.4570], WP [4c] Site [.m.], ------Crystal from Transition 1 0.323------ Dimension: 3 Composition: O24Mg4W4Pb8 Group: Pnma (62) orthorhombic lattice: 11.6020 8.0526 5.8038 90.0000 90.0000 90.0000 Wyckoff sites: Mg @ [ 0.8750 0.2500 0.7500], WP [4c] Site [.m.] Pb @ [ 0.6250 -0.0053 0.7500], WP [8d] Site [1] W @ [ 0.6250 0.2500 0.2500], WP [4c] Site [.m.] O @ [ 0.6250 0.0083 0.2500], WP [8d] Site [1] O @ [ 0.5158 0.2500 -0.0068], WP [4c] Site [.m.] O @ [ 0.5158 0.2500 0.5068], WP [4c] Site [.m.] O @ [ 0.7342 0.2500 0.9932], WP [4c] Site [.m.] O @ [ 0.7342 0.2500 0.5068], WP [4c] Site [.m.]] Finally, the structure can be saved to different formats >>> struc.to_file('my.cif') >>> struc.to_file('my_poscar', fmt='poscar') or to Pymatgen/ASE structure object >>> pmg_struc = struc.to_pymatgen() >>> ase_struc = struc.to_ase() or to json file >>> struc.to_json('1.json') """ def __init__(self, molecular=False, random_state=None): self.valid = False self.molecular = molecular self.standard_setting = True self.numIons = None self.numMols = None self.source = None self.formula = None self.species = None self.group = None self.lattice = None self.dim = 3 self.factor = 1.0 self.PBC = [1, 1, 1] self.random_state = np.random.default_rng(random_state) if molecular: self.molecules = [] self.mol_sites = [] else: self.atom_sites = [] def __str__(self): if self.valid: s = f"\n------Crystal from {self.source:s}------" s += f"\nDimension: {self.dim}" s += f"\nComposition: {self.formula}" # if not self.standard_setting: if self.dim < 3: symbol = self.group.symbol else: if self.molecular: if len(self.mol_sites) > 0: symbol = self.mol_sites[0].wp.get_hm_symbol() else: if len(self.atom_sites) > 0: symbol = self.atom_sites[0].wp.get_hm_symbol() s += f"\nGroup: {symbol} ({self.group.number})" s += f"\n{self.lattice}" s += "\nWyckoff sites:" if self.molecular: for wyc in self.mol_sites: s += f"\n\t{wyc}" else: for wyc in self.atom_sites: s += f"\n\t{wyc}" else: s = "\nStructure not available." return s def __repr__(self): return str(self) def get_dof(self): """ Get the number of dof for the given structures: """ sites = self.mol_sites if self.molecular else self.atom_sites dof = 0 for site in sites: dof += site.dof return self.lattice.dof + dof def get_bounds(self, vec=(2.0, 50.0), ang=(30, 150)): """ Get the number of dof for the given structures: """ bounds = self.lattice.get_bounds(vec[0], vec[1], ang[0], ang[1]) sites = self.mol_sites if self.molecular else self.atom_sites for site in sites: bounds.extend(site.get_bounds()) return bounds def get_site_labels(self): """ Get the site_labels as a dictionary """ if self.molecular: sites = self.mol_sites names = [site.molecule.name for site in sites] else: sites = self.atom_sites names = [site.specie for site in sites] dicts = {} for name, site in zip(names, sites): label = site.wp.get_label() if name not in dicts: dicts[name] = [label] else: dicts[name].append(label) return dicts def from_random( self, dim=3, group=None, species=None, numIons=None, factor=1.1, thickness=None, area=None, lattice=None, sites=None, conventional=True, t_factor=1.0, max_count=10, torsions=None, force_pass=False, block=None, num_block=None, seed=None, random_state=None, tm=None, use_hall=False, use_asu=False, ): """ The main function to generate random crystals. It calls `block_crystal` or `random_crystal` internally. Args: dim (int): dimension (0, 1, 2, 3) group (int): the group number (1-56, 1-75, 1-80, 1-230) species (list): atomic symbols for each ion type, e.g., `["Ti", "O"]`. numIons (list): the number of atoms within the unit cell, e.g., `[4, 8]`. factor (float, optional): volume factor to generate the crystal. Default is 1.1 thickness (float, optional): thickness for 2D materials area (float, optional): area for 1D/2D materials. lattice (optional): `Lattice`_ to define the cell.
sites (optional): pre-assigned wyckoff sites (e.g., `[["4a"], ["2b"]]`)
conventional (bool): whether use the conventional setting. Default is True
t_factor (float): factor applied to tolerance matrix.
max_count (int): maximum number of attempts to generate structure.
torsions (list, optional): torsion angles for molecular crystals.
force_pass (bool, True): whether force accept invalid structure.
block (optional): molecular/atomic block for crystal building
num_block (optional): number of blocks
seed (int, optional): random seed
random_state (optional): numpy random state
tm (optional): Tol_matrix define the distances
use_hall (bool): whether to use Hall number. Default is False
use_asu (bool): whether to generate points within ASU. Default is False
Returns:
Crystal structure object if successful
Raises:
RuntimeError: If structure generation fails after max_count attempts
"""
prototype = "molecular" if self.molecular else "atomic"
if tm is None:
tm = Tol_matrix(prototype=prototype, factor=t_factor)
count = 0
quit = False
while True:
count += 1
if self.molecular:
struc = block_crystal(
dim,
group,
species,
numIons,
factor,
thickness=thickness,
area=area,
block=block,
num_block=num_block,
lattice=lattice,
torsions=torsions,
sites=sites,
conventional=conventional,
tm=tm,
seed=seed,
random_state=random_state,
use_hall=use_hall,
)
else:
struc = random_crystal(
dim=dim,
group=group,
species=species,
numIons=numIons,
factor=factor,
thickness=thickness,
area=area,
lattice=lattice,
sites=sites,
conventional=conventional,
tm=tm,
use_hall=use_hall,
random_state=random_state,
use_asu=use_asu,
)
if force_pass or struc.valid:
quit = True
break
if count >= max_count:
raise RuntimeError(
"long time to generate structure, check inputs")
if quit:
self.valid = struc.valid
self.dim = dim
try:
self.lattice = struc.lattice
if self.molecular:
self.numMols = struc.numMols
self.molecules = struc.molecules
self.mol_sites = struc.mol_sites
wp = self.mol_sites[0].wp
self.standard_setting = wp.is_standard_setting()
else:
self.numIons = struc.numIons
self.species = struc.species
self.atom_sites = struc.atom_sites
self.group = struc.group
self.PBC = struc.PBC
self.source = "random"
self.factor = struc.factor
self._get_formula()
except:
pass
return struc
def from_seed(
self,
seed,
molecules=None,
tol=1e-4,
a_tol=5.0,
ignore_HH=True,
add_H=False,
backend="pymatgen",
style="pyxtal",
hn=None,
standard=False,
):
"""
Load the seed structure from pymatgen/ase/POSCAR/cifs.
Internally they will be handled by pymatgen.
Args:
seed: cif/poscar file or a pymatgen Structure object
molecules: a list of reference molecule (xyz or Pyxtal molecule)
tol (float): scale factor for covalent bond distance
ignore_HH (bool): whether ignore short H-H distance in molecules
add_H (bool): whether add H atoms
backend (str): structure parser, default is pymatgen
style (str): ``pyxtal`` or ``spglib``
standard (bool): whether or not optimize lattice
hn (int, optional): space group hall number
a_tol (float): angle tolerance for pymatgen symmetry find.
standard (bool): whether to use standard setting
"""
if self.molecular:
pmols = []
for mol in molecules:
if type(mol) == pyxtal_molecule:
pmols.append(mol)
else:
pmols.append(pyxtal_molecule(mol, fix=True))
# QZ: the default will not work for molecular H2!
struc = structure_from_ext(
seed, pmols, ignore_HH=ignore_HH, add_H=add_H, hn=hn)
self.mol_sites = struc.make_mol_sites()
self.group = Group(struc.wyc.number)
self.lattice = struc.lattice
self.molecules = pmols
self.numMols = struc.numMols
self.standard_setting = True
self.valid = True # Need to add a check function
if not standard:
self.optimize_lattice()
else:
if isinstance(seed, dict):
self.from_dict()
elif isinstance(seed, Atoms): # ASE atoms
# from pymatgen.io.ase import AseAtomsAdaptor
# pmg_struc = AseAtomsAdaptor.get_structure(seed)
from pyxtal.util import ase2pymatgen
pmg_struc = ase2pymatgen(seed)
self._from_pymatgen(pmg_struc, tol, a_tol, style=style)
elif isinstance(seed, Structure): # Pymatgen
self._from_pymatgen(seed, tol, style=style)
elif isinstance(seed, str):
if backend == "pymatgen":
pmg_struc = Structure.from_file(seed, primitive=True)
self._from_pymatgen(pmg_struc, tol, a_tol, style=style)
else:
# Need to check
self.lattice, self.atom_sites = read_cif(seed)
wp = self.atom_sites[0].wp
self.group = Group(wp.hall_number, use_hall=True)
self.standard_setting = wp.is_standard_setting()
self.valid = True
self.factor = 1.0
self.source = "Seed"
self.dim = 3
self.PBC = [1, 1, 1]
self._get_formula()
def _from_pymatgen(self, struc, tol=1e-3, a_tol=5.0, style="pyxtal", hn=None):
"""
Load structure from Pymatgen
should not be used directly
Args:
struc: input pymatgen structure
tol: symmetry tolerance
a_tol: angle tolerance
style: 'pyxtal' or spglib, differing in the choice of origin
hn: hall_number
"""
from pyxtal.util import get_symmetrized_pmg
# import pymatgen.analysis.structure_matcher as sm
self.valid = True
try:
sym_struc, number = get_symmetrized_pmg(
struc, tol, a_tol, style, hn)
# print(sym_struc); import sys; sys.exit()
except TypeError:
print("Failed to load the Pymatgen structure")
if self.valid:
d = sym_struc.composition.as_dict()
species = list(d.keys())
numIons = [int(d[ele]) for ele in species]
self.numIons = numIons
self.species = species
if hn is None:
self.group = Group(number, style=style)
else:
self.group = Group(hn, use_hall=True)
# print(self.group[0]); import sys; sys.exit()
matrix, ltype = sym_struc.lattice.matrix, self.group.lattice_type
self.lattice = Lattice.from_matrix(matrix, ltype=ltype)
atom_sites = []
for i, site in enumerate(sym_struc.equivalent_sites):
pos = site[0].frac_coords
letter = sym_struc.wyckoff_symbols[i]
# print(letter)
wp = Wyckoff_position.from_group_and_letter(
number, letter, style=style, hn=hn)
specie = site[0].specie.number
# if wp.index>0: print(wp)
pos1 = wp.search_generator(pos, self.group[0], tol=tol)
if pos1 is not None:
atom_sites.append(atom_site(wp, pos1, specie))
else:
pos1, wp, _ = self.group[0].merge(pos, matrix, 1e-3)
if pos1 is None:
print("Problem in ", site)
print(wp.symbol, wp.number, wp.letter, wp)
print("sym_struc_sites", sym_struc)
raise RuntimeError(
"Cannot extract the mapping from spglib")
# break
else:
atom_sites.append(atom_site(wp, pos1, specie))
#print(pos, pos1, self.group[0])
if len(atom_sites) != len(sym_struc.equivalent_sites):
raise RuntimeError("Fail to extract the atom site")
self.atom_sites = atom_sites
# import pymatgen.analysis.structure_matcher as sm
# self.dim = 3
# self.PBC = [1, 1, 1]
# pmg1 = self.to_pymatgen()
# if not sm.StructureMatcher().fit(struc, pmg1):
# raise RuntimeError("The structure is inconsistent after conversion")
def are_valid_numIons(self):
"""
Check if the numIons are correct for debugging
"""
N = [s.wp.multiplicity for s in self.atom_sites]
# for s in self.atom_sites: print(s.wp.multiplicity, s.wp.get_label())
if sum(N) != sum(self.numIons):
print("Inconsistent numIons", sum(N), self.numIons)
return False
else:
return True
def check_H_coordination(self, r=1.12):
"""
A function to check if H is connected to more than one atom
Mainly used for debug, powered by pymatgen
Args:
r: the given cutoff distances
Returns:
True or False
"""
if self.dim > 0:
pmg_struc = self.to_pymatgen()
res = pmg_struc.get_all_neighbors(r)
for i, neighs in enumerate(res):
if pmg_struc.sites[i].specie.number == 1 and len(neighs) > 1:
return True
else:
raise NotImplementedError("Donot support cluster now")
return False
def check_short_distances(self, r=0.7, exclude_H=True):
"""
A function to check short distance pairs
Mainly used for debug, powered by pymatgen
Args:
r (float): the given cutoff distances
exclude_H (bool): whether or not exclude the H atoms
Returns:
list of pairs within the cutoff
"""
if self.dim > 0:
pairs = []
pmg_struc = self.to_pymatgen()
if exclude_H:
pmg_struc.remove_species("H")
res = pmg_struc.get_all_neighbors(r)
pairs = [
[pmg_struc.sites[i].specie, n.specie, n.nn_distance] for i, neighs in enumerate(res) for n in neighs
]
else:
raise NotImplementedError("Does not support cluster for now")
return pairs
def check_short_distances_by_dict(self, dicts):
"""
A function to check short distance pairs
Mainly used for debug, powered by pymatgen
Args:
dicts: e.g., {"H-H": 1.0, "O-O": 2.0}
Returns:
N_pairs: number of atomic pairs within the cutoff
"""
if self.dim > 0:
N_pairs = 0
r_cut = max([dicts[key] for key in dicts])
pmg_struc = self.to_pymatgen()
res = pmg_struc.get_all_neighbors(r_cut)
for i, neighs in enumerate(res):
ele1 = pmg_struc.sites[i].specie.value
for n in neighs:
ele2 = n.specie.value
key1 = ele1 + "-" + ele2
key2 = ele2 + "-" + ele1
if (
key1 in dicts
and n.nn_distance < dicts[key1]
or (key1 != key2 and key2 in dicts and n.nn_distance < dicts[key2])
):
N_pairs += 1
else:
raise NotImplementedError("Does not support cluster for now")
return N_pairs
def to_file(
self,
filename=None,
fmt=None,
permission="w",
sym_num=None,
header="from_pyxtal",
):
"""
Creates a file with the given name and type. By default,
creates cif files for crystals and xyz files for clusters.
For other formats, Pymatgen is used
Args:
filename (string): the file path
fmt (string): the file type (`cif`, `xyz`, etc.)
permission (string): `w` or `a+`
sym_num (int): number of sym_ops, None will write all symops
header (string): header
Returns:
Nothing. Creates a file at the specified path
"""
if self.valid:
if fmt is None:
fmt = "xyz" if self.dim == 0 else "cif"
if fmt == "cif":
if self.dim == 3:
return write_cif(self, filename, header, permission, sym_num=sym_num)
else:
pmg_struc = self.to_pymatgen()
if self.molecular:
pmg_struc.sort()
return pmg_struc.to(fmt=fmt, filename=filename)
else:
pmg_struc = self.to_pymatgen()
if self.molecular:
pmg_struc.sort()
return pmg_struc.to(fmt=fmt, filename=filename)
else:
raise RuntimeError(
"Cannot create file: structure did not generate")
def supergroup(self, G=None, d_tol=1.0):
"""
Generate a structure with higher symmetry
Args:
G: super space group number (list of integers)
d_tol: maximum tolerance
Returns:
a list of pyxtal structures with minimum super group symmetries
"""
from pyxtal.supergroup import supergroup
my_super = supergroup(self, G=G)
solutions = my_super.search_supergroup(d_tol=d_tol)
return my_super.make_supergroup(solutions)
def supergroups(self, G=None, d_tol=1.0):
"""
Generate the structures with higher symmetry
Args:
G: super space group number (list of integers)
d_tol: maximum tolerance
Returns:
a list of pyxtal structures with minimum super group symmetries
"""
from pyxtal.supergroup import supergroups
sup = supergroups(self, G=G, d_tol=d_tol)
return sup.strucs
def subgroup(
self,
perms=None,
H=None,
eps=0.05,
idx=None,
group_type="t",
max_cell=4,
min_cell=0,
N_groups=None,
):
"""
Generate a structure with lower symmetry
Args:
perms: e.g., {"Si": "C"}
H: space group number (int)
eps: pertubation term (float)
idx: list
group_type (string): `t`, `k` or `t+k`
max_cell (float): maximum cell reconstruction
min_cell (float): maximum cell reconstruction
max_subgroups (int): maximum number of trial subgroups
Returns:
a list of pyxtal structures with lower symmetries
"""
ids, sites, t_types, k_types = self._get_subgroup_ids(
H, group_type, idx, max_cell, min_cell)
# randomly choose a subgroup from the available list
if N_groups is not None and len(ids) >= N_groups:
ids = self.random_state.choice(ids, N_groups)
# print('max_sub_group', len(idx), max_subgroups)
valid_splitters = []
bad_splitters = []
for idx in ids:
gtype = (t_types + k_types)[idx]
if gtype == "k":
idx -= len(t_types)
splitter = wyckoff_split(
G=self.group, wp1=sites, idx=idx, group_type=gtype)
if not splitter.error:
if perms is None:
if splitter.valid_split:
special = False
if self.molecular:
for i in range(len(self.mol_sites)):
for ops in splitter.H_orbits[i]:
if len(ops) < len(splitter.H[0]):
special = True
break
if not special:
valid_splitters.append(splitter)
else:
bad_splitters.append(splitter)
else:
bad_splitters.append(splitter)
else:
# apply permuation
if len(splitter.H_orbits) == 1:
if len(splitter.H_orbits[0]) > 1:
valid_splitters.append(splitter)
else:
bad_splitters.append(splitter)
else:
valid_splitters.append(splitter)
if len(valid_splitters) == 0:
# print("try do one more step")
new_strucs = []
for splitter in bad_splitters:
trail_struc = self._subgroup_by_splitter(splitter, eps=eps)
if trail_struc is not None:
new_strucs.extend(trail_struc.subgroup(
perms, group_type=group_type))
return new_strucs
else:
# print(len(valid_splitters), "valid_splitters are present")
new_strucs = []
for splitter in valid_splitters:
# print(splitter)
if perms is None:
new_struc = self._subgroup_by_splitter(splitter, eps=eps)
else:
new_struc = self._apply_substitution(splitter, perms)
# if not new_struc.are_valid_numIons(): print(new_struc); import sys; sys.exit()
new_strucs.append(new_struc)
return new_strucs
def subgroup_by_path(self, gtypes, ids, eps=0, mut_lat=False):
"""
Generate a structure with lower symmetry (for atomic crystals only)
Args:
g_types: ['t', 'k']
idx: list of ids for the splitter
eps: degree of displacement
mut_lat: mutate the lattice of not
Returns:
a pyxtal structure with lower symmetries
list of splitters
"""
struc = self.copy()
splitters = []
G = self.group
for g_type, id in zip(gtypes, ids):
_sites = struc.mol_sites if self.molecular else struc.atom_sites
sites = [site.wp.index for site in _sites]
# print(G.number, id, g_type, sites)
splitter = wyckoff_split(G, wp1=sites, idx=id, group_type=g_type)
struc = struc._subgroup_by_splitter(
splitter, eps=eps, mut_lat=mut_lat)
if struc is None:
return None
splitters.append(splitter)
G = splitter.H
return struc, splitters
def subgroup_once(
self,
eps=0.1,
H=None,
perms=None,
group_type="t",
max_cell=4,
min_cell=0,
mut_lat=True,
ignore_special=False,
verbose=False,
):
"""
Generate a structure with lower symmetry (for atomic crystals only)
Args:
eps (float): perturbation term on atomic coordinates
H (int): target space group number
perms (dict): atomic permutations dictionary, e.g. {"Si": "C"}
group_type (str): 't' or 'k' for translationengleiche or klassengleiche transitions
max_cell (float): maximum cell enlargement
min_cell (float): minimum cell enlargement
mut_lat (bool): whether to mutate lattice parameters
ignore_special (bool): whether to ignore sites with special positions
verbose (bool): whether to print details
Returns:
pyxtal: A new pyxtal structure with lower symmetry
Example:
>>> xtal = pyxtal()
>>> xtal.from_random(3, 230, ['Si'], [8])
>>> sub = xta.subgroup_once(H=141)
>>> print(sub.group.number)
141
"""
idx, sites, t_types, k_types = self._get_subgroup_ids(
H, group_type, None, max_cell, min_cell)
# print("Test subgroup_once", self.group.number, idx, sites)
if idx is None or len(idx) == 0:
if verbose:
msg = "Cannot find valid splitter (likely due to large cellsize)"
print(msg)
return None
# Try 100 times to see if a valid split can be found
count = 0
while count < 100:
id = self.random_state.choice(idx)
gtype = (t_types + k_types)[id]
if gtype == "k":
id -= len(t_types)
# print(self.group.number, sites, id, gtype, idx)
splitter = wyckoff_split(
G=self.group.number, wp1=sites, idx=id, group_type=gtype)
if not splitter.error:
if perms is not None:
if len(splitter.H_orbits) == 1:
if len(splitter.H_orbits[0]) > 1:
return self._apply_substitution(splitter, perms)
else:
# print("try to find the next subgroup")
trail_struc = self._subgroup_by_splitter(
splitter, eps=eps, mut_lat=mut_lat)
if trail_struc is not None:
multiple = sum(
trail_struc.numIons) / sum(self.numIons)
max_cell = max([1, max_cell / multiple])
ans = trail_struc.subgroup_once(
eps, H, perms, group_type, max_cell)
if ans.group.number > 1:
return ans
else:
return self._apply_substitution(splitter, perms)
else:
# print('permuation')
if splitter.valid_split:
special = False
if self.molecular:
for i in range(len(self.mol_sites)):
for ops in splitter.H_orbits[i]:
if len(ops) < len(splitter.H[0]):
special = True
break
if ignore_special:
return self._subgroup_by_splitter(splitter, eps=eps, mut_lat=mut_lat)
else:
if not special:
return self._subgroup_by_splitter(splitter, eps=eps, mut_lat=mut_lat)
else:
# print("try to find the next subgroup")
trail_struc = self._subgroup_by_splitter(
splitter, eps=eps, mut_lat=mut_lat)
if trail_struc is not None:
multiple = sum(trail_struc.numIons) / \
sum(self.numIons)
max_cell = max([1, max_cell / multiple])
ans = trail_struc.subgroup_once(
eps, H, None, group_type, max_cell)
if ans.group.number > 1:
return ans
count += 1
print("Cannot find the splitter")
return None
def _apply_substitution(self, splitter, perms):
"""
Apply the substitution to the structure based on the splitter
This function substitutes the atomic species in the structure
with the given permutations.
Args:
splitter: wyckoff_splitter object
perms: dictionary of atomic substitutions, e.g., {"Si": "C"}
Returns:
new_struc: a new pyxtal with substituted sites
"""
try:
new_struc = self._subgroup_by_splitter(splitter)
except:
print(self)
print(splitter)
print(len(splitter.H_orbits), len(
splitter.G2_orbits), len(self.atom_sites))
self._subgroup_by_splitter(splitter)
# Create a list of tuples (site_id, original_specie) for sites that can be substituted
site_info = [
(site_id, site.specie) for site_id, site in enumerate(new_struc.atom_sites) if site.specie in perms
]
# TODO range isn't inclusive of end number is this intended?
N = self.random_state.choice(
range(1, len(site_info))) if len(site_info) > 1 else 1
sub_indices = self.random_state.choice(
len(site_info), N, replace=False)
for index in sub_indices:
site_id, original_specie = site_info[index]
new_struc.atom_sites[site_id].specie = perms[original_specie]
new_struc._get_formula()
return new_struc
def _get_subgroup_ids(self, H, group_type, idx, max_cell, min_cell):
"""
Generate the subgroup dictionary
"""
# transform from p21/n to p21/n, need to fix later, wp.get_transformation_to_std()
if not self.standard_setting:
self.optimize_lattice(standard=True)
if H is not None:
group_type = "k" if Group(
H, quick=True).point_group == self.group.point_group else "t"
t_types = []
k_types = []
if group_type == "t":
dicts = self.group.get_max_t_subgroup()
t_types = ["t"] * len(dicts["subgroup"])
elif group_type == "k":
dicts = self.group.get_max_k_subgroup()
k_types = ["k"] * len(dicts["subgroup"])
else:
dicts = self.group.get_max_t_subgroup()
dict2 = self.group.get_max_k_subgroup()
t_types = ["t"] * len(dicts["subgroup"])
k_types = ["k"] * len(dict2["subgroup"])
for key in dicts:
dicts[key].extend(dict2[key])
Hs = dicts["subgroup"]
trans = dicts["transformation"]
if idx is None:
idx = []
if not self.molecular or self.group.number > 142:
for i, tran in enumerate(trans):
if min_cell <= np.linalg.det(tran[:3, :3]) <= max_cell:
idx.append(i)
else:
# for molecular crystals, assume the cell does not change
for i, tran in enumerate(trans):
tran = np.abs(tran[:3, :3])
good = True
# only accepts trans like [a, b, c] [b, c, a]
if self.group.number != 5 and abs(abs(np.linalg.det(tran)) - 1) > 1e-3:
# print(self.group.number, np.linalg.det(tran))
good = False
if good:
# print(np.linalg.det(tran), tran)
idx.append(i)
else:
for id in idx:
if id >= len(Hs):
raise ValueError(
"The idx exceeds the number of possible splits")
if H is not None:
idx = [id for id in idx if Hs[id] == H]
# if len(idx) == 0:
# raise RuntimeError("Cannot find the splitter")
struc_sites = self.mol_sites if self.molecular else self.atom_sites
sites = [site.wp.get_label() for site in struc_sites]
return idx, sites, t_types, k_types
def _subgroup_by_splitter(self, splitter, eps=0.05, mut_lat=False):
"""
Transform the crystal to subgroup symmetry from a splitter object
Args:
splitter: wyckoff splitter object
eps (float): maximum atomic displacement in Angstrom
mut_lat (bool): whether or not mutate the lattice
Returns:
new_struc: a new pyxtal structure with lower symmetry
or None if the transformation fails
"""
# print(splitter)
lat1 = np.dot(splitter.R[:3, :3].T, self.lattice.matrix)
multiples = np.linalg.det(splitter.R[:3, :3])
new_struc = self.copy()
new_struc.group = splitter.H
try:
lattice = Lattice.from_matrix(
lat1, ltype=new_struc.group.lattice_type)
except:
self.optimize_lattice()
lat1 = np.dot(splitter.R[:3, :3].T, self.lattice.matrix)
try:
lattice = Lattice.from_matrix(
lat1, ltype=new_struc.group.lattice_type)
except:
# print('problem with splitter, save it to bug.cif')
# print(splitter)
# print(self)
# self.to_file('bug.cif')
# import sys; sys.exit()
return None
if mut_lat:
try:
lattice = lattice.mutate(degree=eps, frozen=False) # True)
# print('debug subgroup', mut_lat, eps, lattice)
except:
print("skip lattice mutation mostly for triclinic system")
h = splitter.H
split_sites = []
if self.molecular:
# below only works when the cell does not change
# Fix when a, b, c swaps
for i, site in enumerate(self.mol_sites):
pos = site.position
mol = site.molecule
ori = site.orientation
coord0 = np.dot(mol.mol.cart_coords, ori.matrix.T)
wp1 = site.wp
ori.reset_matrix(np.eye(3))
id = 0
for g1s, ops1, ops2 in zip(splitter.G1_orbits[i], splitter.G2_orbits[i], splitter.H_orbits[i]):
if site.wp.multiplicity == len(self.group[0]):
# general wyc
rot = g1s[0].affine_matrix[:3, :3].T
else:
# for special wyc, needs to get better treatment
op = wp1.get_euclidean_generator(
self.lattice.matrix, id)
rot = op.affine_matrix[:3, :3].T
# xyz in new lattice
# coord1 = np.dot(coord0, rot)
# coord1 = np.dot(coord1, splitter.inv_R[:3,:3].T)
# coord1 = np.array([np.dot(splitter.R[:3,:3].T, coord) for coord in coord1])
frac = np.dot(np.dot(coord0, self.lattice.inv_matrix), rot)
frac = np.dot(frac, splitter.inv_R[:3, :3].T)
coord1 = np.dot(frac, lattice.matrix)
_mol = mol.copy()
center = _mol.get_center(coord1)
_mol.reset_positions(coord1 - center)
# print('============'); print(_mol.mol.to(fmt='xyz'))
pos0 = apply_ops(pos, ops1)[0] # ; print(pos0, pos)
pos0 -= np.floor(pos0)
dis = (np.random.sample(3) - 0.5).dot(self.lattice.matrix)
dis /= np.linalg.norm(dis)
pos0 += eps * dis * (np.random.random() - 0.5)
wp = Wyckoff_position.from_symops(ops2, h)
_site = mol_site(_mol, pos0, ori, wp, lattice)
_site.type = site.type
split_sites.append(_site)
id += wp.multiplicity
new_struc.mol_sites = split_sites
new_struc.numMols = [int(round(multiples * numMol))
for numMol in self.numMols]
else:
for i, site in enumerate(self.atom_sites):
pos = site.position
for ops1, ops2 in zip(splitter.G2_orbits[i], splitter.H_orbits[i]):
pos0 = apply_ops(pos, ops1)[0]
pos0 -= np.floor(pos0)
dis = (np.random.sample(3) - 0.5).dot(self.lattice.matrix)
dis /= np.linalg.norm(dis)
pos0 += np.dot(eps * dis * (np.random.random() -
0.5), self.lattice.inv_matrix)
wp = Wyckoff_position.from_symops(ops2, h)
split_sites.append(atom_site(wp, pos0, site.specie))
new_struc.atom_sites = split_sites
new_struc.numIons = [int(round(multiples * numIon))
for numIon in self.numIons]
new_struc.lattice = lattice
new_struc.source = "subgroup"
return new_struc
def apply_perturbation(self, d_lat=0.05, d_coor=0.05, d_rot=1):
"""
Perturb the structure without breaking the symmetry.
Args:
d_coor (float): Magnitude of perturbation on atomic coordinates (in Angstroms)
d_lat (float): Magnitude of perturbation on lattice (in percentage)
d_rot (float): Magnitude of rotational perturbation (in degrees)
"""
self.lattice = self.lattice.mutate(degree=d_lat)
if self.molecular:
for site in self.mol_sites:
site.perturbate(lattice=self.lattice.matrix,
trans=d_coor, rot=d_rot)
else:
for site in self.atom_sites:
site.perturbate(lattice=self.lattice.matrix, magnitude=d_coor)
self.source = "Perturbation"
def copy(self):
"""
Simply copy the structure.
"""
return deepcopy(self)
def _get_coords_and_species(self, absolute=False, unitcell=True):
"""
Extract the coordinates and species information.
Args:
absolute (bool): Whether to return cartesian coordinates (True) or
fractional coordinates (False)
unitcell (bool): Whether to include full unit cell coordinates or
just asymmetric unit coordinates
Returns:
tuple: (coords, species)
- coords (np.ndarray): N x 3 array of atomic coordinates
- species (list): List of atomic species corresponding to coords
"""
species = []
total_coords = None
if self.molecular:
for site in self.mol_sites:
coords, site_species = site.get_coords_and_species(
absolute, unitcell=unitcell)
species.extend(site_species)
total_coords = coords if total_coords is None else np.append(
total_coords, coords, axis=0)
else:
for site in self.atom_sites:
species.extend([site.specie] * site.multiplicity)
total_coords = site.coords if total_coords is None else np.append(
total_coords, site.coords, axis=0)
if absolute:
total_coords = total_coords.dot(self.lattice.matrix)
return total_coords, species
def _get_formula(self):
"""
A quick function to get the formula.
"""
from pyxtal.database.element import Element
formula = ""
if self.molecular:
numspecies = self.numMols
species = [str(mol) for mol in self.molecules]
else:
specie_list = []
for site in self.atom_sites:
specie_list.extend([site.specie] * site.wp.multiplicity)
if self.species is None:
species = list(set(specie_list))
self.species = species
else:
species = self.species
numIons = np.zeros(len(species), dtype=int)
for i, sp in enumerate(species):
numIons[i] = specie_list.count(sp)
self.numIons = numIons
numspecies = self.numIons
for i, s in zip(numspecies, species):
specie = Element(s).short_name if isinstance(s, int) else s
formula += f"{specie:s}{int(i):d}"
self.formula = formula
def get_reduced_composition(self):
composition = {}
divisor = gcd(*self.numIons)
for i, el in enumerate(self.species):
composition[el] = self.numIons[i] // divisor
return composition
def get_min_values(self):
min_abc = 2.0
min_volume = 0.0
divisor = gcd(*self.numIons)
for i, el in enumerate(self.species):
num = self.numIons[i] // divisor
radius = Element(el).covalent_radius
if min_abc < radius * 2:
min_abc = 0.6 * Element(el).covalent_radius * 2
min_volume += (4/3) * np.pi * (radius ** 3) * num
return min_abc, min_volume
def get_zprime(self, integer=False):
"""
Get zprime for molecular crystal.
"""
mult = len(self.group[0])
comp = [c / mult for c in self.numMols]
if integer:
comp = [int(np.ceil(c)) for c in comp]
return comp
def get_1D_comp(self):
"""
Get the molecular composition for 1D representation of molecular crystal.
Returns:
list: Number of molecules of each type in the crystal
"""
comp = [0] * len(self.molecules)
for s in self.mol_sites:
for i, m in enumerate(self.molecules):
if s.molecule.name == m.name:
comp[i] += 1
return comp
def get_num_torsions(self):
"""
Get number of torsions for molecular xtal.
"""
N_torsions = 0
for s in self.mol_sites:
N_torsions += len(s.molecule.torsionlist)
return N_torsions
def to_ase(self, resort=True, center_only=False, add_vaccum=True):
"""
Export to ASE Atoms object.
Args:
resort (bool): Whether to resort atoms by atomic number
center_only (bool): Only output molecular centers for molecular crystals
add_vaccum (bool): Whether to add vacuum layers for 0/1/2D systems
Returns:
ase.Atoms: ASE Atoms object representing the structure
Raises:
RuntimeError: If structure is not valid
"""
if self.valid:
if self.dim > 0:
lattice = self.lattice.copy()
if self.molecular:
if center_only:
coords, species = [], []
for site in self.mol_sites:
_coords = site.wp.apply_ops(site.position)
_coords -= np.floor(_coords)
coords.extend(_coords.dot(self.lattice.matrix))
species.extend([site.type + 1] *
site.wp.multiplicity)
else:
coords, species = self._get_coords_and_species(True)
if add_vaccum:
latt, coords = lattice.add_vacuum(
coords, frac=False, PBC=self.PBC)
else:
latt = lattice.matrix
atoms = Atoms(species, positions=coords,
cell=latt, pbc=self.PBC)
else:
coords, species = self._get_coords_and_species()
coords -= np.floor(coords)
if add_vaccum:
latt, coords = lattice.add_vacuum(coords, PBC=self.PBC)
else:
latt = lattice.matrix
atoms = Atoms(species, scaled_positions=coords,
cell=latt, pbc=self.PBC)
if resort:
permutation = np.argsort(atoms.numbers)
atoms = atoms[permutation]
return atoms
else:
coords, species = self._get_coords_and_species(True)
return Atoms(species, positions=coords)
else:
raise RuntimeError("No valid structure can be converted to ase.")
def to_pymatgen(self, resort=True):
"""
Export to Pymatgen Structure object.
Args:
resort (bool): Whether to resort atoms by atomic number
Returns:
pymatgen.core.Structure: Structure object representing the crystal
Raises:
RuntimeError: If structure is not valid
"""
if self.valid:
if self.dim > 0:
lattice = self.lattice.copy()
# lattice.reset_matrix(shape)
coords, species = self._get_coords_and_species()
if resort:
permutation = sorted(
range(len(species)), key=species.__getitem__)
# permutation = np.argsort(species)
species = [species[id] for id in permutation]
coords = coords[permutation]
# Add space above and below a 2D or 1D crystals
latt, coords = lattice.add_vacuum(coords, PBC=self.PBC)
return Structure(latt, species, coords)
else:
# Clusters are handled as large molecules
coords, species = self._get_coords_and_species(True)
return Molecule(species, coords)
else:
raise RuntimeError(
"No valid structure can be converted to pymatgen.")
def to_pyxtal_center(self):
"""
Export molecular crystal to a PyXtal object containing only molecular centers.
Returns:
pyxtal: New PyXtal object with molecules represented as single atoms at their centers.
Raises:
RuntimeError: If structure is not a valid molecular crystal.
"""
if self.valid and self.molecular:
new_struc = pyxtal()
new_struc.lattice = self.lattice.copy()
newsites = []
for site in self.mol_sites:
for i, mol in enumerate(self.molecules):
if mol.name == site.molecule.name:
break
newsites.append(atom_site(site.wp, site.position, i + 1))
new_struc.atom_sites = newsites
new_struc.group = self.group
new_struc.standard_setting = site.wp.is_standard_setting()
new_struc.numIons = self.numMols
new_struc.species = []
for i in range(len(self.molecules)):
new_struc.species.append(i + 1)
new_struc.valid = True
new_struc.factor = 1.0
new_struc.source = "Mol. Center"
new_struc.dim = self.dim
new_struc.PBC = self.PBC
new_struc._get_formula()
return new_struc
else:
raise RuntimeError(
"No valid structure can be converted to pymatgen.")
def get_XRD(self, **kwargs):
"""
Compute the PXRD object.
Args:
**kwargs: Keyword arguments including:
wavelength (float): X-ray wavelength, default 1.54184 Å
thetas (list): 2θ angle range [min, max], default [0, 180]
preferred_orientation (bool): Whether to apply preferred orientation, default False
march_parameter (float): March parameter for preferred orientation, default None
Returns:
XRD: A PyXtal XRD object containing powder diffraction data
"""
from pyxtal.XRD import XRD
return XRD(self.to_ase(), **kwargs)
def optimize_lattice(self, iterations=5, force=False, standard=False):
"""
Optimize the lattice if the cell has bad inclination angles.
Args:
iterations (int): Maximum number of iterations for optimization
force (bool): Whether to continue optimization even if converged
standard (bool): Whether to enforce standard crystallographic setting
Note:
For monoclinic systems, first optimizes the angles to bring them within
acceptable ranges. When standard=True, tries to find a transformation to
put the structure into the standard crystallographic setting.
"""
for _i in range(iterations):
lattice, trans, opt = self.lattice.optimize_once()
# print(i, opt, self.lattice, "->", lattice)
if force or opt:
self.transform(trans)
else:
break
# QZ: to check spglib
if standard and 3 <= self.group.number <= 15 and not self.standard_setting:
trans1 = self.lattice.get_permutation_matrices()
trans2 = self.lattice.get_transformation_matrices()
good_trans = None
beta_diff = 90
wp = self.mol_sites[0].wp if self.molecular else self.atom_sites[0].wp
for tran1 in trans1:
for tran2 in trans2:
_trans = [tran1, tran2]
wp0 = wp.copy()
lat0 = self.lattice.transform_multi(_trans)
wp0.transform_from_matrices(_trans)
beta_diff0 = abs(lat0.beta * 180 / np.pi - 90)
# print(wp0, wp0.is_standard_setting())
if wp0.is_standard_setting() and beta_diff0 < beta_diff:
good_trans = _trans
beta_diff = beta_diff0
if good_trans is not None:
for tran in good_trans:
self.transform(tran)
else:
print(self.lattice)
if self.molecular:
print(self.mol_sites[0].wp)
else:
print(self.atom_sites[0].wp)
msg = "Cannot find the standard setting"
raise RuntimeError(msg)
def update_wyckoffs(self):
"""
Update the Wyckoff positions of all sites.
"""
sites = self.mol_sites if self.molecular else self.atom_sites
for site in sites:
site.update()
def get_std_representation(self, trans):
"""
Perform cell transformation so that the symmetry operations
follow standard space group notation
"""
pass
def get_1D_representation(self, standard=False):
"""
Get the 1D representation class for molecular crystals
"""
if self.molecular:
rep = representation.from_pyxtal(self)
else:
rep = representation_atom.from_pyxtal(self, standard=standard)
return rep
def transform(self, trans, lattice=None):
"""
Perform cell transformation and symmetry operation
Args:
trans: 3*3 matrix
lattice: pyxtal lattice object
"""
if lattice is None:
# print("perform cell transformation")
lattice = self.lattice.transform(trans)
lattice0 = lattice.copy()
lattice0.reset_matrix()
sites = self.mol_sites if self.molecular else self.atom_sites
for j, site in enumerate(sites):
pos_abs = np.dot(site.position, self.lattice.matrix)
pos_frac = pos_abs.dot(lattice.inv_matrix)
pos_frac -= np.floor(pos_frac)
wp = site.wp.copy()
wp.transform_from_matrix(trans, False, update=False)
if self.molecular:
# Obtain the transformed xyz
xyz_abs, _ = site._get_coords_and_species(
absolute=True, first=True)
xyz_frac = xyz_abs.dot(lattice.inv_matrix)
xyz_abs = np.dot(xyz_frac, lattice0.matrix)
mol = site.molecule
ori = site.orientation
ori.reset_matrix(np.eye(3))
center = mol.get_center(xyz_abs)
mol.reset_positions(xyz_abs - center)
sites[j] = mol_site(mol, pos_frac, ori, wp,
lattice0, site.type)
else:
sites[j] = atom_site(wp, pos_frac, site.specie)
# update the hall number
for i, site in enumerate(sites):
if i == 0:
match_spg, match_hall = site.wp.update()
if not match_spg:
hall_numbers = [site.wp.hall_number]
# site.wp.update_hall(hall_numbers)
else:
if not match_spg:
site.wp.update_hall(hall_numbers)
else:
site.wp.update_index()
# reset the matrix
wp0 = sites[0].wp
self.lattice = lattice0
self.standard_setting = wp0.is_standard_setting()
self.group = Group(wp0.hall_number, use_hall=True)
def to_json(self, filename="pyxtal.json"):
"""
Save the model as a dictionary
"""
from monty.json import MontyEncoder
dict0 = self.save_dict()
with open(filename, "w") as outfile:
json.dump(dict0, outfile, cls=MontyEncoder)
def from_json(self, filename):
"""
Load the model from a json file
"""
from monty.serialization import loadfn
data = loadfn(filename)
self.load_dict(data)
def save_dict(self):
"""
Save the model as a dictionary
"""
if self.molecular:
sites = [site.save_dict() for site in self.mol_sites]
else:
sites = [site.save_dict() for site in self.atom_sites]
return {
"lattice": self.lattice.matrix,
"sites": sites,
"group": self.group.number,
"molecular": self.molecular,
"numIons": self.numIons,
"numMols": self.numMols,
"factor": self.factor,
"PBC": self.PBC,
"formula": self.formula,
"source": self.source,
"dim": self.dim,
"valid": self.valid,
}
def load_dict(self, dict0):
"""
Load the structure from a dictionary
"""
self.group = Group(dict0["group"], dict0["dim"])
self.lattice = Lattice.from_matrix(
dict0["lattice"], ltype=self.group.lattice_type)
self.molecular = dict0["molecular"]
self.factor = dict0["factor"]
self.source = dict0["source"]
self.dim = dict0["dim"]
self.PBC = dict0["PBC"]
self.numIons = dict0["numIons"]
self.numMols = dict0["numMols"]
self.valid = dict0["valid"]
self.formula = dict0["formula"]
if dict0["molecular"]:
self.molecules = [None] * len(self.numMols)
sites = [mol_site.load_dict(site) for site in dict0["sites"]]
# TODO: this for loop makes repeated calls for duplicated molecules
for msite in sites:
if self.molecules[msite.type] is None:
self.molecules[msite.type] = msite.molecule
self.mol_sites = sites
else:
sites = [atom_site.load_dict(site) for site in dict0["sites"]]
self.atom_sites = sites
def build(self, group, species, numIons, lattice, sites, tol=1e-2, dim=3, use_hall=False):
"""
Build an atomic crystal based on input parameters.
Args:
group (int): Space group number (1-230), e.g. 225
species (list): List of atomic species, e.g. ['Na', 'Cl']
numIons (list): Number of atoms of each species, e.g. [4, 4]
lattice: Lattice object defining unit cell
sites (list): List of Wyckoff position dictionaries, one per species
e.g. [[{"4a": [0.0, 0.0, 0.0]}], [{"4b": [0.5, 0.5, 0.5]}]]
tol (float): Tolerance for symmetry finding. Default 0.01
dim (int): Dimensionality (0-3). Default 3
use_hall (bool): Whether to use Hall number. Default False
Example:
>>> from pyxtal.lattice import Lattice
>>> xtal = pyxtal()
>>> lat = Lattice.from_para(5.0, 5.0, 5.0, 90, 90, 90, ltype='Cubic')
>>> xtal.build(225, ['Na', 'Cl'], [4, 4],
... lattice=lat,
... sites=[[{"4a": [0, 0, 0]}], [{"4b": [0.5, 0.5, 0.5]}]])
"""
from pyxtal.symmetry import choose_wyckoff
if self.molecular:
raise RuntimeError("Cannot support the molecular crystal")
if type(group) == Group:
self.group = group
else:
self.group = Group(group, dim=dim, use_hall=use_hall)
# Lattica needs some special handling here
if type(lattice) != Lattice:
if type(lattice) == np.ndarray:
ltype = self.group.lattice_type
if len(lattice) == 3:
lattice = Lattice.from_matrix(lattice, ltype=ltype)
elif len(lattice) == 6: # cell para
[a, b, c, alpha, beta, gamma] = lattice
lattice = Lattice.from_para(
a, b, c, alpha, beta, gamma, ltype=ltype)
else:
msg = "Cannot convert the input array to pyxtal.lattice.Lattice"
raise ValueError(msg, lattice)
else:
msg = "Cannot convert the input array to pyxtal.lattice.Lattice"
raise ValueError(msg, lattice)
# else:
# print(lattice, type(lattice), type(lattice)==Lattice, type(lattice)!=Lattice)
# msg = 'The input lattice needs to be a pyxtal.lattice.Lattice class'
# raise ValueError(msg, lattice)
self.lattice = lattice
self.dim = dim
self.factor = 1.0
self.PBC = self.group.PBC
self.numIons = numIons
self.species = species
np.zeros(len(numIons), dtype=int)
_sites = []
if len(sites) != len(species):
print(len(sites), len(species))
raise RuntimeError("Inconsistency between sites and species")
wp0 = self.group[0]
for sp, wps in zip(species, sites):
for wp in wps:
if isinstance(wp, dict): # dict
for pair in wp.items():
(key, pos) = pair
_wp = choose_wyckoff(self.group, site=key)
if _wp is not False:
pt = [0.0, 0.0, 0.0] if _wp.get_dof(
) == 0 else _wp.get_all_positions(pos)[0]
_sites.append(atom_site(_wp, pt, sp))
else:
raise RuntimeError("Cannot interpret site", key)
elif len(wp) == 4: # tuple:
(key, x, y, z) = wp
_wp = choose_wyckoff(self.group, site=key, dim=dim)
#print('debug build', key, x, y, z, _wp.get_label())
if _wp is not False:
if _wp.get_dof() == 0: # fixed pos
pt = [0.0, 0.0, 0.0]
else:
ans = _wp.get_all_positions([x, y, z])
pt = ans[0] if ans is not None else None
#print('debug build', ans, x, y, z)
# print('debug', ans)
if pt is not None:
_sites.append(atom_site(_wp, pt, sp))
else:
raise RuntimeError("Cannot interpret site", key)
else: # List of atomic coordinates
pt, _wp, _ = wp0.merge(wp, lattice.matrix, tol=tol)
_sites.append(atom_site(_wp, pt, sp))
self.atom_sites = _sites
self.standard_setting = True
self.valid = True
self.source = "Build"
self._get_formula()
def get_alternatives(self, include_self=True, same_letters=False, ref_lat=None, d_tol=2.0, f_tol=0.15):
"""
Get alternative structure representations.
Args:
include_self (bool): Whether to include the original structure in the return.
same_letters (bool): Whether to require the same Wyckoff letters for alternatives.
ref_lat: Reference lattice for comparison.
d_tol (float): Tolerance for lattice mismatch.
f_tol (float): Tolerance for fractional coordinate mismatch.
Returns:
list: List of alternative pyxtal structures.
"""
if include_self:
self.wyc_set_id = 0
new_strucs = [self]
else:
new_strucs = []
# the list of wyckoff indices in the original structure
# e.g. [0, 2, 2, 4] -> [a, c, c, e]
# ids = [len(self.group)-1-site.wp.index for site in self.atom_sites]
wyc_sets = self.group.get_alternatives()
No = len(wyc_sets["No."])
letters = wyc_sets["Transformed WP"][0]
if No > 1:
# skip the first setting since it is identity
for no in range(1, No):
add = (wyc_sets["Transformed WP"][no] ==
letters) if same_letters else True
if add:
new_struc = self._get_alternative(
wyc_sets, no, ref_lat, d_tol, f_tol)
if new_struc is not None:
new_strucs.append(new_struc)
# print("Numbers===============", len(new_strucs)); import sys; sys.exit()
return new_strucs
def to_standard_setting(self):
"""
A short cut to symmetrize the structure in the stardard setting
"""
if self.molecular:
pmg = self.to_pymatgen()
self.from_seed(pmg, molecules=self.molecules, standard=True)
def resort_species(self, species):
"""
Resort the atomic species.
Args:
species (list): List of element symbols, e.g. ['Si', 'O']
"""
sp1 = deepcopy(species)
sp1.sort()
sp2 = deepcopy(self.species)
sp2.sort()
if sp1 == sp2:
self.species = species
self.resort()
else:
ids = []
for specie in species:
for j, site in enumerate(self.atom_sites):
if site.specie == specie and j not in ids:
ids.append(j)
self.atom_sites = [self.atom_sites[j] for j in ids]
self.species = species
self._get_formula()
def resort(self):
"""
A short cut to resort the sites by self.molecules or self.species
"""
ids = []
if self.molecular:
for mol in self.molecules:
for j, site in enumerate(self.mol_sites):
if site.molecule.name == mol.name and j not in ids:
ids.append(j)
self.mol_sites = [self.mol_sites[j] for j in ids]
else:
for specie in self.species:
for j, site in enumerate(self.atom_sites):
if site.specie == specie and j not in ids:
ids.append(j)
self.atom_sites = [self.atom_sites[j] for j in ids]
# print(self.atom_sites)
def _get_alternative(self, wyc_sets, index, ref_lat=None, d_tol=2.0, f_tol=0.15):
"""
Get alternative structure representation from Wyckoff position transformation.
Args:
wyc_sets (dict): Dictionary containing:
- 'Coset Representative': Symmetry operation strings
- 'Transformed WP': Transformed Wyckoff positions
index (int): Index of target Wyckoff set to transform to
ref_lat (Lattice, optional): Reference lattice for comparison
d_tol (float, optional): Tolerance for lattice mismatch. Defaults to 2.0
f_tol (float, optional): Tolerance for fractional coordinate mismatch. Defaults to 0.15
Returns:
pyxtal: A new pyxtal structure after applying the transformation, or None if invalid
Note:
Transforms the structure according to the specified Wyckoff set transformation.
If a reference lattice is provided, checks that the transformed lattice
matches within the given tolerances.
"""
new_struc = self.copy()
# xyz_string like 'x+1/4,y+1/4,z+1/4'
xyz_string = wyc_sets["Coset Representative"][index]
op = get_inverse(SymmOp.from_xyz_str(xyz_string))
# transform lattice
R = op.affine_matrix[:3, :3] # rotation
cell = self.lattice.matrix
new_lat = Lattice.from_matrix(
np.dot(R, cell), ltype=self.lattice.ltype)
# matrix = new_lat.matrix
if ref_lat is not None:
d_tol1, f_tol1, a_tol1, switch = new_lat.get_diff(ref_lat)
if (d_tol1 > d_tol and f_tol1 > f_tol) or (a_tol1 > 15.0) or switch:
# print('bad setting', new_lat); print(ref_lat)
return None
# Lattice.from_matrix(matrix, ltype=self.group.lattice_type)
new_struc.lattice = new_lat
for i, site in enumerate(new_struc.atom_sites):
id = len(self.group) - site.wp.index - 1
letter = wyc_sets["Transformed WP"][index].split()[id]
wp = Wyckoff_position.from_group_and_letter(
self.group.number, letter)
pos = op.operate(site.position)
pos1 = wp.search_generator(pos, self.group[0])
if pos1 is not None:
new_struc.atom_sites[i] = atom_site(wp, pos1, site.specie)
else:
return None
# print(pos)
# print(wp)
# raise RuntimeError("Cannot find the right pos")
new_struc.source = f"Alt. Wyckoff Set [{index:d}]: {xyz_string:s}"
new_struc.wyc_set_id = index
return new_struc
def _get_alternative_back(self, index):
"""
Get alternative structure representations
Args:
index: the index of target wyc_set
Returns:
a new pyxtal structure after transformation
"""
new_struc = self.copy()
wyc_sets = self.group.get_alternatives()
# xyz_string like 'x+1/4,y+1/4,z+1/4'
xyz_string = wyc_sets["Coset Representative"][index]
op = SymmOp.from_xyz_str(xyz_string)
# op = get_inverse(SymmOp.from_xyz_str(xyz_string))
letters = wyc_sets["Transformed WP"][0].split()
letters1 = wyc_sets["Transformed WP"][index].split()
for i, site in enumerate(new_struc.atom_sites):
# id = len(self.group) - site.wp.index - 1
letter1 = site.wp.letter
letter = letters[letters1.index(letter1)]
# print("transition", letter1, '->', letter)
wp = Wyckoff_position.from_group_and_index(
self.group.number, letter)
pos = op.operate(site.position)
pos1 = wp.search_generator(pos, self.group[0])
if pos1 is not None:
new_struc.atom_sites[i] = atom_site(wp, pos1, site.specie)
else:
print(pos)
print(wp)
raise RuntimeError("Cannot find the right pos")
new_struc.source = f"Alt. Wyckoff Set [{index:d}]: {xyz_string:s}"
new_struc.wyc_set_id = index
# transform lattice
R = op.affine_matrix[:3, :3] # rotation
matrix = np.dot(R, self.lattice.matrix)
new_struc.lattice = Lattice.from_matrix(
matrix, ltype=self.group.lattice_type)
return new_struc
def check_distance(self):
"""
Check intermolecular distance for molecular crystal
"""
if self.molecular:
return all(ms.short_dist() for ms in self.mol_sites)
return None
def get_density(self):
"""
Compute density
"""
return self.to_pymatgen().density
def has_special_site(self, species=None):
"""
Check if the crystal has a special site
"""
special = False
if species is None:
species = self.species
sites = self.mol_sites if self.molecular else self.atom_sites
for msite in sites:
if self.molecular:
if msite.wp.index > 0:
special = True
break
else:
if msite.specie in species and msite.wp.index > 0:
special = True
break
return special
def to_subgroup_zp2(self):
"""
Transform a crystal with zprime from 1 to 2 subgroup representation.
This function is for molecular crystals only.
Returns:
pyxtal: A new pyxtal structure in the subgroup setting with general Wyckoff positions
"""
if not self.molecular:
raise RuntimeError("This function is only for molecular crystals")
if abs(self.get_zprime()[0] - 1.0) > 1e-4:
raise RuntimeError("This function is only for molecular crystals with zprime=1")
ids, g_type = self.group.path_to_zp2()
path =[self.random_state.choice(ids)]
print(g_type, path)
sub, _ = self.subgroup_by_path(g_type, path, eps=0)
sub.optimize_lattice()
sub.source = "subgroup"
return sub
def to_subgroup(self, path=None, t_only=True, iterate=False, species=None, verbose=False):
"""
Transform a crystal with special sites to a subgroup representation with general sites.
Args:
path (list, optional): List of paths to get the general sites. Defaults to None.
t_only (bool): Whether to use only translationengleiche (t) transitions. Defaults to True.
iterate (bool): Whether to transform iteratively until all sites are general. Defaults to False.
species (list, optional): List of atomic species to transform. Defaults to None.
verbose (bool): Whether to print detailed information during transformation. Defaults to False.
Returns:
pyxtal: A new pyxtal structure in the subgroup setting with general Wyckoff positions
Note:
If path is None, the function will compute the path to the general Wyckoff positions.
If iterate is True, the function will keep transforming until all sites are general.
Recommended for the use of transforming specical to general sites in molecular crystals.
"""
if not self.standard_setting:
self.optimize_lattice(standard=True)
if species is None:
species = self.species
# Compute the path is needed
if path is None:
if self.molecular:
sites = self.mol_sites
max_index = max([site.wp.index for site in sites])
else:
sites = self.atom_sites
max_index = max(
[site.wp.index for site in sites if site.specie in species])
# print([site.wp.index for site in sites])
path = self.group.short_path_to_general_wp(max_index, t_only)
if verbose: print("Identified path", path)
if path is not None:
gtypes, ids = [], []
for p in path:
gtypes.append(p[0])
ids.append(p[1])
sub, _ = self.subgroup_by_path(gtypes, ids, eps=0)
sub.optimize_lattice()
sub.source = "subgroup"
else:
sub = self.copy()
if iterate and sub.has_special_site():
sub = sub.to_subgroup()
return sub
def show(self, **kwargs):
"""
Display the crystal .
"""
if self.molecular:
return display_molecular(self, **kwargs)
else:
return display_atomic(self, **kwargs)
def get_free_axis(self):
"""
Check if the a, b, c axis have free parameters
"""
free_axis = self.group.get_free_axis()
for site in self.atom_sites:
axis = site.wp.get_frozen_axis()
for ax in axis:
if ax in free_axis:
free_axis.remove(ax)
if len(free_axis) == 0:
break
return free_axis
def find_matched_lattice(self, ref_struc, d_tol=2.0, f_tol=0.15):
"""
Compute the displacement w.r.t. the reference structure
Args:
ref_struc: reference pyxtal structure (assuming the same atomic ordering)
d_tol: tolerence of mismatch in the absolute scale
f_tol: tolerence of mismatch in the fractional scale
Returns:
ref_struc with matched lattice
"""
ref_struc.optimize_lattice()
l1 = self.lattice
l2 = ref_struc.lattice
# print(l1, l2)
if self.group.number <= 15:
# QZ: here we enumerate all possible transformations, maybe redundant
trans_good, _ = l2.search_transformations(l1, d_tol, f_tol)
# print(l1, l2, len(trans_good)); import sys; sys.exit()
good_strucs = []
for trans in trans_good:
ref_struc0 = ref_struc.copy()
for tran in trans:
ref_struc0.transform(tran)
# print(ref_struc0, len(trans))
if ref_struc0.standard_setting:
good_strucs.append(ref_struc0)
# ============================== To remove
# wp = ref_struc0.atom_sites[0].wp
# pt = ref_struc0.atom_sites[0].position
# if wp.is_standard_setting():
# good_strucs.append(ref_struc0)
# else:
# valid, vector = wp.check_translation(pt)
# if valid:
# ref_struc0.translate(vector, reset_wp=True)
# ref_struc0.standard_setting = True
# good_strucs.append(ref_struc0)
return good_strucs
else:
d_tol1, f_tol1, a_tol1, switch = l1.get_diff(l2)
if d_tol1 > d_tol and f_tol1 > f_tol:
return []
else:
return [ref_struc]
def check_mapping(self, ref_struc):
"""
Compute the displacement w.r.t. the reference structure
Args:
ref_struc: reference pyxtal structure (assuming the same atom order)
Returns:
True or False
"""
orders = list(range(len(self.atom_sites)))
atom_sites = self.atom_sites
for site1 in atom_sites:
match = False
# search for the best match
for i in orders:
site2 = ref_struc.atom_sites[i]
if site1.specie == site2.specie and site1.wp.index == site2.wp.index:
match = True
break
if match:
orders.remove(i)
else:
return False
return True
def get_disps_single(self, ref_struc, trans, d_tol=1.2):
"""
Compute the displacement w.r.t. the reference structure
Args:
ref_struc: reference pyxtal structure (assuming the same atom order)
trans: translation vector
d_tol: tolerence of mismatch
Returns:
Atomic displacements in np.array
translation:
"""
cell1 = self.lattice.matrix
disps = []
orders = list(range(len(self.atom_sites)))
atom_sites = self.atom_sites
for site1 in atom_sites:
match = False
# search for the best match
ds = []
ids = []
_disps = []
for i in orders:
site2 = ref_struc.atom_sites[i]
if site1.specie == site2.specie and site1.wp.index == site2.wp.index:
disp, dist = site1.get_disp(site2.position, cell1, trans)
# strs = "{:2s} ".format(site1.specie)
# strs += "{:6.3f} {:6.3f} {:6.3f}".format(*site1.position)
# strs += " => {:6.3f} {:6.3f} {:6.3f} ".format(*site2.position)
# strs += "[{:6.3f} {:6.3f} {:6.3f}] {:6.3f}".format(*disp, dist)
# if dist < d_tol*1.2: strs += ' True'
# print(strs)
if dist < 0.3:
match = True
break
if dist < 1.2 * d_tol:
ds.append(dist)
ids.append(i)
_disps.append(disp)
# print("========", ds, ids, site1.specie, site2.specie)
if match:
disps.append(disp)
orders.remove(i)
else:
if len(ds) > 0:
ds = np.array(ds)
id = np.argmin(ds)
disps.append(_disps[id])
orders.remove(ids[id])
match = True
# print(match, site1, site2, trans, dist)
if not match:
return None, 5.0, False
disps = np.array(disps)
d = np.max(np.linalg.norm(disps.dot(cell1), axis=1))
return disps, d, True
def get_disps_optim(self, ref_struc, trans, d_tol):
"""
Args:
ref_struc: reference pyxtal structure (assuming the same atom order)
trans: translation vector
d_tol: tolerence of mismatch
Returns:
Atomic displacements in np.array
translation:
"""
from scipy.optimize import minimize
def fun(tran, ref_struc, d_tol, axis):
for i in range(3):
if i not in axis:
tran[i] = 0
disp, d, _ = self.get_disps_single(ref_struc, tran, d_tol)
return d
res = minimize(
fun,
trans,
args=(ref_struc, d_tol, self.axis),
method="Nelder-Mead",
options={"maxiter": 10},
)
# print("Best_dist: {:6.3f} [{:6.3f} {:6.3f} {:6.3f}]".format(res.fun, *res.x))
disp, d, _ = self.get_disps_single(ref_struc, res.x, d_tol)
return disp, d, res.x
def get_init_translations(self, ref_struc, tol=0.75):
"""
Compute the displacement w.r.t. the reference structure
Args:
ref_struc: reference pyxtal structure (assuming the same atom order)
Returns:
list of possible translations
"""
# print("+++++++++++++++++++++++++++++++++++++++++++++++++++++++++++")
# print(ref_struc)
axis = self.get_free_axis()
translations = []
# choose the one and avoid hydrogen is possible
for specie in self.species:
for site1 in self.atom_sites:
if site1.specie == specie:
break
for i in range(len(self.atom_sites)):
site2 = ref_struc.atom_sites[i]
if site1.specie == site2.specie and site1.wp.index == site2.wp.index:
trans0 = site1.get_translations(site2.position, axis)
translations.extend(trans0)
# remove close translations
good_translations = []
for trans in translations:
match = False
for trans_ref in good_translations:
diff = trans - trans_ref
diff -= np.rint(diff)
diff = np.dot(diff, self.lattice.matrix)
if np.linalg.norm(diff) < tol:
match = True
break
if not match:
good_translations.append(trans)
self.axis = axis
return good_translations
def is_duplicate(self, ref_strucs):
"""
check if the structure is exactly the same
"""
lat0 = self.lattice
pos0 = self.atom_sites[0].position
for ref_struc in ref_strucs:
d_tol1, f_tol1, a_tol1, switch = ref_struc.lattice.get_diff(lat0)
# print(d_tol1, f_tol1, a_tol1, switch); import sys; sys.exit()
if (d_tol1 + a_tol1) < 1e-3 and not switch:
tran = np.zeros(
[3]) if self.group.number > 15 else ref_struc.atom_sites[0].position - pos0
disp, d, valid = self.get_disps_single(
ref_struc, -tran, d_tol=0.1)
# print(self); print(ref_struc), print("=====", d); import sys; sys.exit()
if d < 1e-3:
return True
return False
def get_disps_sets(self, ref_struc, d_tol, d_tol2=0.3, ld_tol=2.0, fd_tol=0.15, keep_lattice=False):
"""
Compute the displacement w.r.t. a reference structure (considering all wycsets)
Args:
ref_struc: reference pyxtal structure (assuming the same atomic ordering)
d_tol: maximally allowed atomic displacement
d_tol2: displacement that allows early termination
kepp_lattice: whether or not change the WP sets
Returns:
Atomic displacements in np.array
"""
all_disps = []
all_trans = []
all_ds = []
good_ref_strucs = []
bad_ref_strucs = []
# print(ld_tol, fd_tol)
if keep_lattice:
ref_strucs_matched = [ref_struc]
else:
ref_strucs_matched = self.find_matched_lattice(
ref_struc, d_tol=ld_tol, f_tol=fd_tol)
for _i, ref_struc_matched in enumerate(ref_strucs_matched):
ref_strucs_alt = ref_struc_matched.get_alternatives(
ref_lat=self.lattice, d_tol=ld_tol, f_tol=fd_tol)
for _j, ref_struc_alt in enumerate(ref_strucs_alt):
# initial setup
d_min = 10.0
disp_min = None
trans = []
# print('========================', ref_struc_alt)
# print('=======', i, j, len(ref_strucs_matched), len(ref_strucs_alt))
# must have the same wp letters and different strucs
if self.check_mapping(ref_struc_alt):
# if not ref_struc_alt.is_duplicate(good_ref_strucs+bad_ref_strucs):
trans = self.get_init_translations(ref_struc_alt)
for _k, tran in enumerate(trans):
disp, d, valid = self.get_disps_single(
ref_struc_alt, tran, d_tol)
if valid and d > 0.3 and len(self.axis) > 0:
disp, d, tran = self.get_disps_optim(
ref_struc_alt, tran, d_tol)
# update
if d < d_min:
d_min = d
disp_min = disp
trans_min = tran
# strs = "\nlattice {:d} wyc {:d} trans {:d}".format(i, j, k)
# strs += "[{:6.3f} {:6.3f} {:6.3f}] {:6.3f}".format(*tran, d)
# print(strs)
if d_min < d_tol2: # Return it early
return disp_min, trans_min, ref_struc_alt, d_min
elif d_min < d_tol: # add to database
all_ds.append(d_min)
all_disps.append(disp_min)
all_trans.append(trans_min)
good_ref_strucs.append(ref_struc_alt)
elif d_min < 5.1: # add bad
bad_ref_strucs.append(ref_struc_alt)
# choose the best
# print("Good_candiates", len(good_ref_strucs), "Bad canidates", len(bad_ref_strucs))
if len(all_ds) > 0:
all_ds = np.array(all_ds)
id = np.argmin(all_ds)
if all_ds[id] < d_tol:
return all_disps[id], all_trans[id], good_ref_strucs[id], all_ds[id]
else:
return None, None, None, None
else:
return None, None, None, None
return None, None, None, None
def _get_elements_and_sites(self):
"""
Sometimes, the atoms are not arranged in order
group the elements, sites
Returns:
elements: ['Si', 'O']
sites: [['4b'], ['4a','4a']]
"""
elements = []
sites = []
for at_site in self.atom_sites:
e = at_site.specie
site = at_site.wp.get_label()
if e not in elements:
elements.append(e)
sites.append([site])
else:
id = elements.index(e)
sites[id].append(site)
return elements, sites
def sort_sites_by_mult(self):
mults = np.array([site.wp.multiplicity for site in self.atom_sites])
seq = np.argsort(mults)
self.atom_sites = [self.atom_sites[i] for i in seq]
def sort_sites_by_numIons(self, seq=None):
if seq is None:
seq = np.argsort(self.numIons)
self.atom_sites = [
site for i in seq for site in self.atom_sites if self.species[i] == site.specie]
def get_transition(self, ref_struc, d_tol=1.0, d_tol2=0.3, N_images=2, max_path=30, both=False):
"""
Get the splitted wyckoff information along a given path:
Args:
ref_struc: structure with subgroup symmetry
d_tol: maximally allowed atomic displacement
d_tol2: displacement that allows early termination
N_images: number of intermediate images
max_path: maximum number of paths
both: whether or not do interpolation along both sides
Returns:
- strucs:
- displacements:
- cell translation:
- the list of space groups along the path
- the list of splitters along the path
"""
# ref_struc.sort_sites_by_numIons()
# self.sort_sites_by_numIons()
paths = self.group.search_subgroup_paths(ref_struc.group.number)
if len(paths) == 0:
print("No valid paths between the structure pairs")
return None, None, None, None, None
else:
Skipped = len(paths) - max_path
if Skipped > 0:
paths = paths[:max_path] # sample(paths, max_path)
good_ds = []
good_strucs = []
good_disps = []
good_paths = []
good_trans = []
good_splitters = []
for p in paths:
r = self.get_transition_by_path(
ref_struc, p, d_tol, d_tol2, N_images, both)
(strucs, disp, tran, count, sps) = r
if count == 0:
# prepare more paths to increase diversity
add_paths = self.group.add_k_transitions(p)
for p0 in add_paths:
r = self.get_transition_by_path(
ref_struc, p0, d_tol, d_tol2, N_images, both)
(strucs, disp, tran, count, sps) = r
if strucs is not None:
if strucs[-1].disp < d_tol2: # stop
return strucs, disp, tran, p0, sps
else:
good_ds.append(strucs[-1].disp)
good_disps.append(disp)
good_paths.append(p0)
good_strucs.append(strucs)
good_trans.append(tran)
good_splitters.append(sps)
else:
if strucs is not None:
if strucs[-1].disp < d_tol2:
return strucs, disp, tran, p, sps
else:
good_ds.append(strucs[-1].disp)
good_disps.append(disp)
good_paths.append(p)
good_strucs.append(strucs)
good_trans.append(tran)
good_splitters.append(sps)
# Early stop
if len(good_ds) > 5:
break
if len(good_ds) > 0:
# print("Number of candidate path:", len(good_ds))
good_ds = np.array(good_ds)
id = np.argmin(good_ds)
return (
good_strucs[id],
good_disps[id],
good_trans[id],
good_paths[id],
good_splitters[id],
)
if Skipped > 0:
print("Warning: ignore some solutions: ", Skipped)
return None, None, None, p, None
def get_transition_by_path(self, ref_struc, path, d_tol, d_tol2=0.5, N_images=2, both=False):
"""
Get the splitted wyckoff information along a given path:
Args:
ref_struc: structure with subgroup symmetry
path: a list of transition path
d_tol: maximally allowed atomic displacement
d_tol2: displacement that allows early termination
N_images: number of intermediate images
both: interpolation on both sides
Returns:
- strucs:
- displacements:
- cell translation:
"""
import string
# print("Searching the transition path.....", path)
# Here we only check symbols
count_match = 0
elements0, sites_G = self._get_elements_and_sites()
elements1, sites_H = ref_struc._get_elements_and_sites()
# resort sites_H based on elements0
seq = [elements1.index(x) for x in elements0]
sites_H = [sites_H[i] for i in seq]
numIons_H = [sum(int(l[:-1]) for l in site) for site in sites_H]
# enumerate all possible solutions
ids = []
g_types = []
G = self.group
for p in path[1:]:
dicts, g_type = G.get_max_subgroup(p)
_ids = []
for i, sub in enumerate(dicts["subgroup"]):
tran = dicts["transformation"][i]
if sub == p and np.linalg.det(tran[:3, :3]) <= 4:
_ids.append(i)
ids.append(_ids)
g_types.append(g_type)
G = Group(p, quick=True)
# print(ids)
sols = list(itertools.product(*ids))
# loop over all
disps = []
refs = []
trans = []
ds = []
splitters = []
for sol in sols:
_sites = deepcopy(sites_G)
G = self.group
sol = list(sol)
# mult = 1
for p, s in zip(path[1:], sol):
_sites0 = []
dicts, _ = G.get_max_subgroup(p)
relation = dicts["relations"][s]
# tran = dicts['transformation'][s]; mult *= np.linalg.det(tran[:3,:3])
# add site for each element
for site in _sites:
_site = []
for label in site:
try:
index = string.ascii_lowercase.index(label[-1])
except ValueError: # '8A'
index = 26
_site.extend(relation[index])
_sites0.append(_site)
_sites = _sites0
G = Group(p, quick=True)
# print('============', path, mult)
# match in sites and numbers
match = True
for i, site in enumerate(_sites):
# sites
if len(site) != len(sites_H[i]):
# print("bad sites", elements0[i], site, sites_H[i])
match = False
break
# composition
number = sum(int(l[:-1]) for l in site)
if number != numIons_H[i]:
# print("bad number", site, number, numIons_H[i])
match = False
break
# if int(mult) == 2: print(path, _sites0, match)
# make subgroup
if match:
count_match += 1
s, sps = self.subgroup_by_path(g_types, ids=sol, eps=0)
if s is not None:
disp, tran, s, max_disp = ref_struc.get_disps_sets(
s, d_tol, d_tol2)
# import sys; sys.exit()
if disp is not None:
# early termination
if max_disp < d_tol2:
cell = s.lattice.matrix
strucs = ref_struc.make_transitions(
disp, cell, tran, N_images, both)
return strucs, disp, tran, count_match, sps
else:
disps.append(disp)
refs.append(s)
trans.append(tran)
ds.append(max_disp)
splitters.append(sps)
if len(ds) > 0:
ds = np.array(ds)
id = np.argmin(ds)
cell = refs[id].lattice.matrix
tran = trans[id]
disp = disps[id]
sps = splitters[id]
strucs = ref_struc.make_transitions(
disp, cell, tran, N_images, both)
return strucs, disp, tran, count_match, splitters
else:
return None, None, None, count_match, None
def translate(self, trans, reset_wp=False):
"""
Move the atomic sites along a translation vector.
Args:
trans (array): 1x3 translation vector array
reset_wp (bool): Whether to reset Wyckoff positions after translation
Note:
This operation may change the structure's symmetry
"""
for site in self.atom_sites:
site.update(site.position + trans, reset_wp=reset_wp)
def make_transitions(self, disps, lattice=None, translation=None, N_images=3, both=False):
"""
Make pyxtals by following atomic displacements.
Args:
disps (numpy.ndarray): Nx3 array of atomic displacements in fractional coordinates
lattice (numpy.ndarray, optional): 3x3 cell matrix. Defaults to self.lattice.matrix
translation (numpy.ndarray, optional): Overall translation vector. Defaults to None
N_images (int): Number of intermediate images to generate
both (bool): Whether to interpolate on both sides of the path. Defaults to False
Returns:
list: List of pyxtal structures along the transition path
"""
N_images = max([N_images, 2])
cell = self.lattice.matrix
strucs = []
disps = np.array(disps)
disps /= N_images - 1
max_disp = np.max(np.linalg.norm(disps.dot(cell), axis=1))
l_disps = np.zeros([3, 3]) if lattice is None else (
lattice - cell) / (N_images - 1)
if translation is None:
translation = np.zeros([3])
i_list = range(2 * N_images - 1) if both else range(N_images)
for i in i_list:
struc = self.copy()
for j, site in enumerate(struc.atom_sites):
coord = site.position + i * disps[j] + translation
struc.atom_sites[j].update(coord)
struc.source = f"Transition {i:d} {max_disp * i:6.3f}"
struc.disp = max_disp * i
if i >= N_images:
struc.lattice.set_matrix(
cell - (i - 2 * (N_images - 1)) * l_disps)
else:
struc.lattice.set_matrix(cell + i * l_disps)
strucs.append(struc)
return strucs
def get_intermolecular_energy(self, factor=2.0, max_d=10.0):
"""
Get the intermolecular interactions for molecular crystals based on
atom-atom potentials from:
Reference:
A. Gavezzotti and G. Filippini, Journal of Physical Chemistry,
vol. 98, no. 18, pp. 4831-4837 (1994)
Args:
factor (float): scaling factor applied to van der Waals radii
max_d (float): maximum distance cutoff
Returns:
float: Total intermolecular interaction energy
"""
eng = 0
for i in range(len(self.mol_sites)):
res = self.get_neighboring_molecules(
i, factor=factor, max_d=max_d, ignore_E=False)
eng += np.array(res[-1]).sum()
return eng
def get_neighboring_molecules(self, site_id=0, factor=1.5, max_d=5.0, ignore_E=True):
"""
For molecular crystals, get the neighboring molecules for a given WP.
Args:
site_id (int): The index of reference molecular site to analyze
factor (float): Scaling factor for van der Waals tolerance
max_d (float): Maximum distance cutoff for finding neighbors
ignore_E (bool): Whether to ignore energy calculations
Returns:
tuple: Five lists containing neighbor information:
min_ds (list): Shortest distances to neighboring molecules
neighs (list): Cartesian coordinates of neighboring molecules
comps (list): Molecular types of neighbors
Ps (list): Binary flags indicating if neighbor is same site (0) or different site (1)
engs (list): Interaction energies with neighboring molecules
"""
min_ds = []
neighs = []
comps = []
Ps = []
engs = []
site0 = self.mol_sites[site_id]
site0.get_ijk_lists()
for id0, site1 in enumerate(self.mol_sites):
if id0 == site_id:
min_d0, neigh0, P, eng = site0.get_neighbors_auto(
factor, max_d, ignore_E)
else:
min_d0, neigh0, eng = site0.get_neighbors_wp2(
site1, factor, max_d, ignore_E)
P = [1] * len(neigh0)
comp = [site1.type] * len(min_d0)
neighs.extend(neigh0)
min_ds.extend(min_d0)
Ps.extend(P)
comps.extend(comp)
engs.extend(eng)
ids = np.argsort(min_ds) if engs[0] is None else np.argsort(engs)
neighs = [neighs[i] for i in ids]
comps = [comps[i] for i in ids]
min_ds = [min_ds[i] for i in ids]
Ps = [Ps[i] for i in ids]
engs = [engs[i] for i in ids]
return min_ds, neighs, comps, Ps, engs
def get_spherical_images(self, **kwargs):
"""
Get the spherical image representation of the crystal structure.
Args:
**kwargs:
model (str): 'molecule' or 'contacts'
Other arguments passed to spherical_image()
Returns:
sph: Spherical image representation object
"""
from pyxtal.descriptor import spherical_image
return spherical_image(self, **kwargs)
def get_neighboring_dists(self, site_id=0, factor=1.5, max_d=5.0):
"""
Get the neighboring molecules and contact pairs for a given Wyckoff position.
Args:
site_id (int): Index of reference molecular site. Defaults to 0
factor (float): Scaling factor for van der Waals tolerance. Defaults to 1.5
max_d (float): Maximum distance cutoff. Defaults to 5.0
Returns:
tuple:
- engs (list): Contact energies from atom-atom potentials
- pairs (list): List of short contact atom pairs
- dists (list): Corresponding distances for each contact pair
"""
pairs = []
engs = []
dists = []
site0 = self.mol_sites[site_id]
site0.get_ijk_lists()
for id0, site1 in enumerate(self.mol_sites):
if id0 == site_id:
_eng, _pair, _dist = site0.get_neighbors_auto(
factor, max_d, False, detail=True)
else:
_eng, _pair, _dist = site0.get_neighbors_wp2(
site1, factor, max_d, False, detail=True)
pairs.extend([p[1] for p in _pair])
engs.extend(_eng)
dists.extend(_dist)
return engs, pairs, dists
def show_mol_cluster(
self,
id,
factor=1.5,
max_d=4.0,
plot=True,
ignore_E=False,
cmap="YlGn",
**kwargs,
):
"""
Display the local packing environment for a selected molecule.
"""
np.set_printoptions(precision=3)
min_ds, neighs, comps, Ps, engs = self.get_neighboring_molecules(
id, factor, max_d, ignore_E)
print("Number of neighboring molecules", len(engs))
print(np.array(engs))
if plot:
import matplotlib.pyplot as plt
# from scipy.ndimage.filters import gaussian_filter1d
plt.figure()
x_min, x_max, size = 0, 2.5, 100
res = (x_max - x_min) / size
plt.gca()
x = np.linspace(x_min, x_max, size)
y = np.zeros([size, 2])
for d, p in zip(min_ds, Ps):
j = round(d / res)
if p == 0:
y[j, 0] += 1
else:
y[j, 1] += 1
# y[:, 1] = gaussian_filter1d(y[:, 0], 0.2)
plt.plot(x, y[:, 0], c="g", label=f"Self({int(sum(y[:, 0])):d})")
if np.sum(y[:, 1]) > 1e-1:
plt.plot(x, y[:, 1], c="c",
label=f"Other({int(sum(y[:, 1])):d})")
cut = min_ds[-1]
CN = len(min_ds)
plt.axvline(x=cut, c="r", ls=":", label=f"Cutoff_{CN:d}")
plt.legend()
plt.xlim([x_min, x_max])
plt.xlabel("R")
plt.ylabel("Intensity")
plt.show()
site0 = self.mol_sites[id]
coord0, specie0 = site0._get_coords_and_species(
absolute=True, first=True)
molecules = [Molecule(specie0, coord0)]
for neigh, typ in zip(neighs, comps):
specie0 = self.molecules[typ].mol.atomic_numbers
molecules.append(Molecule(specie0, neigh))
return display_cluster(molecules, self.lattice.matrix, engs, cmap, **kwargs)
def substitute_1_2(
self,
dicts,
ratio=None,
group_type="t+k",
max_cell=4,
min_cell=0,
max_wp=None,
N_groups=None,
N_max=10,
criteria=None,
):
"""
Derive the BC compounds from A via subgroup relation.
For example:
- From C to BN
- From SiO2 to AlPO3
The key is to split A's Wyckoff positions to B and C with respect to composition relation.
If the current parent crystal doesn't allow splitting, look for the subgroup.
Args:
dicts (dict): Substitution dictionary, e.g. {"F": "Cl"}
ratio (list): Composition ratio list, e.g. [1, 1]
group_type (str): Type of subgroup:
- 't': translationengleiche
- 'k': klassengleiche
- 't+k': both
max_cell (float): Maximum cell reconstruction allowed
min_cell (float): Minimum cell reconstruction allowed
max_wp (int): Maximum number of Wyckoff positions
N_groups (int): Maximum number of trial subgroups
N_max (int): Maximum number of output structures
criteria (dict): Dictionary of validity criteria
Returns:
list: List of pyxtal structures after substitution
"""
from pyxtal.util import new_struc_wo_energy
if ratio is None:
ratio = [1, 1]
xtals = self._substitute_1_2(dicts, ratio)
xtals = [
xtal for xtal in xtals if criteria is None or xtal.check_validity(criteria)]
if len(xtals) == 0:
# print("\nCannot split, look for subgroup representation")
subs = self.subgroup(
group_type=group_type,
max_cell=max_cell,
min_cell=min_cell,
N_groups=N_groups,
)
# print("Found {:d} subgroup representatios".format(len(subs)))
for sub in subs:
# print(sub)
_xtals = sub._substitute_1_2(dicts, ratio)
for _xtal in _xtals:
if max_wp is not None and len(_xtal.atom_sites) > max_wp:
continue
if new_struc_wo_energy(_xtal, xtals):
add = True
if criteria is not None and not _xtal.check_validity(criteria):
add = False
if add:
xtals.append(_xtal)
print("Add substitution", _xtal.get_xtal_string())
if len(xtals) == N_max:
break
# print('Add {:d} substitutions in subgroup {:d}'.format(len(_xtals), sub.group.number))
else:
print(
f"Good representation ({len(xtals):d})", self.get_xtal_string())
print(f"Found {len(xtals):d} substitutions in total")
return xtals
# , group_type='t', max_cell=4, min_cell=0):
def _substitute_1_2(self, dicts, ratio=None):
"""
Derive the BC compounds from A via subgroup relation
For example, from C to BN or from SiO2 to AlPO3.
The key is to split A's wyckoff site to B and C by w.r.t. composition relation.
Args:
dicts: e.g., {"F": "Cl"}
ratio: e.g., [1, 1]
group_type (string): `t`, `k` or `t+k`
max_cell (float): maximum cell reconstruction
min_cell (float): maximum cell reconstruction
Returns:
A list of pyxtal structures
"""
from pyxtal.util import split_list_by_ratio
if ratio is None:
ratio = [1, 1]
if len(dicts) > 1:
raise ValueError("Only one item allowed in the input dicts", dicts)
A, [B, C] = next(iter(dicts.items()))
numbers = [
site.wp.multiplicity for site in self.atom_sites if site.specie == A]
solutions = split_list_by_ratio(numbers, ratio)
# Output all possible substitutions
xtals = []
for group1, _group2 in solutions:
xtal0 = self.copy()
count = 0
for site in xtal0.atom_sites:
if site.specie == A:
if count in group1:
site.specie = B
else:
site.specie = C
count += 1
xtal0.species = None
xtal0._get_formula() # update species
# Check if composition matches desired ratio
comp = xtal0.numIons
total = sum(comp)
actual_ratio = [c/total for c in comp]
target_ratio = [r/sum(ratio) for r in ratio]
# Allow small deviation (0.01) from target ratio
if all(abs(a - t) < 0.01 for a, t in zip(actual_ratio, target_ratio)):
xtals.append(xtal0)
return xtals
# idx, sites, t_types, k_types = self._get_subgroup_ids(H, group_type, None, max_cell, min_cell)
# elements = [site.species for site in self.atom_sites]
# valid_splitters = []
# for id in idx:
# gtype = (t_types + k_types)[id]
# if gtype == 'k': id -= len(t_types)
# splitter = wyckoff_split(G=self.group, wp1=sites, idx=id, gtype, elements)
# # QZ: check if there is a redundancy in error and valid_split
# if not splitter.error and splitter.valid_split:
# for key in dicts.keys():
# # check whether the splitter can make valid decomposition
# # e.g., if we want to make a BN from C
# # The splitter from 8 to 4+4 is valid
# # The splitter from 8 to 6+2 is invalid
# numbers = []
# for i, wp2 in enumerate(splitter.wp2_lists):
# if sp.elements[i] == key:
# for _wp2 in wp2:
# numbers.append(_wp2.multiplicity)
# if not get_integer_solutions(numbers, ratio, quick=True):
# bad_splitter = True
# break
# if bad_splitter:
# continue
# else:
# valid_splitters.append(splitter)
# new_strucs = []
# for splitter in valid_splitters:
# #print(splitter)
# new_struc = self._apply_substitution(splitter, perms)
# new_strucs.append(new_struc)
# return new_strucs
def substitute(self, dicts):
"""
Substitute atoms of one element with another element.
Args:
dicts (dict): Dictionary mapping original elements to substituted elements.
Example
--------
>>> struc = pyxtal()
>>> struc.from_prototype("rocksalt")
>>> struc.substitute({"Cl": "F"})
"""
pmg = self.to_pymatgen()
pmg.replace_species(dicts)
self.from_seed(pmg)
def remove_species(self, species):
"""
To remove the atom_sites by specie name
Args:
dicts: e.g., ["O"]
"""
numIons = []
new_species = []
sites = []
count = 0
for site in self.atom_sites:
sp = site.specie
if sp not in species:
num = site.wp.multiplicity
sites.append(site)
if sp in new_species:
id = new_species.index(sp)
numIons[id] += num
else:
new_species.append(sp)
numIons.append(num)
count += num
struc = self.copy()
struc.atom_sites = sites
struc.numIons = numIons
struc.species = new_species
struc.resort()
return struc
def substitute_linear(self, dicts):
"""
Linear substitution between a single atom and a linear block.
For example, substituting SiO2 with Zn(CN)2.
Args:
dicts (dict): Dictionary mapping original atoms to substituted atoms.
For example: {"Si": ["Zn"], "O": ["C", "N"]}
"""
from ase.neighborlist import neighbor_list
if not hasattr(self, "cutoff"):
self.set_cutoff()
cutoff = self.cutoff
atoms = self.to_ase(resort=False)
(id1, id2, shifts) = neighbor_list("ijS", atoms, cutoff)
self.lattice = self.lattice.scale(1.5)
matrix = self.lattice.matrix
numIons = []
species = []
sites = []
count = 0
for site in self.atom_sites:
sp = site.specie
if sp in dicts:
if len(dicts[sp]) == 1:
e = dicts[sp][0]
sites.append(site.substitute_with_single(e))
if e in species:
id = species.index(e)
numIons[id] += site.wp.multiplicity
else:
species.append(e)
numIons.append(site.wp.multiplicity)
else:
eles = dicts[sp]
ids = id2[id1 == count] # index of ids
neighbors = atoms.positions[ids] + \
shifts[id1 == count].dot(atoms.cell)
direction = neighbors[1] - neighbors[0]
direction /= np.linalg.norm(direction)
s1, s2 = site.substitute_with_linear(
eles, direction, matrix)
for e in eles:
if e in species:
id = species.index(e)
numIons[id] += site.wp.multiplicity
else:
species.append(e)
numIons.append(site.wp.multiplicity)
sites.append(s1)
sites.append(s2)
else:
sites.append(site)
count += site.wp.multiplicity
struc = self.copy()
struc.atom_sites = sites
struc.numIons = numIons
struc.species = species
struc.resort()
return struc
def remove_water(self):
"""
Remove water from hydrates
"""
molecules = []
numMols = []
sites = []
for i, m in enumerate(self.molecules):
symbols = deepcopy(m.symbols)
symbols.sort()
if len(symbols) != 3 and symbols != ["H", "H", "O"]:
molecules.append(m)
numMols.append(self.numMols[i])
for site in self.mol_sites:
symbols1 = site.molecule.symbols
for i, m in enumerate(molecules):
symbols2 = m.symbols
if len(symbols1) == len(symbols2) and symbols1 == symbols2:
site.type = i
sites.append(site)
# print("add sites", i, m)
break
self.molecules = molecules
self.numMols = numMols
self.mol_sites = sites
def substitute_molecules(self, smiles):
"""
Substitute the molecules in the structure with new molecules based on SMILES strings.
Args:
smiles (list): List of SMILES strings for the new molecules.
"""
if not self.molecular:
raise ValueError("Cannot substitute molecules for non-molecular structures")
if len(self.molecules) != len(smiles):
raise ValueError("Number of SMILES must match number of molecules in the structure")
#rep = self.get_1D_representation()
#rep.
#rep1 = representation(x, smiles)
def set_cutoff(self, exclude_ii=False, value=None):
"""
get the cutoff dictionary
Args:
exclude_ii (bool): whether or not exclude A-A distance
value (float): cutoff distance
"""
cutoff = {}
tm = Tol_matrix(prototype="molecular")
for i in range(len(self.species)):
s1 = self.species[i]
for j in range(i, len(self.species)):
s2 = self.species[j]
select = True
if exclude_ii and s1 == s2:
select = False
if select:
tuple_elements = (s1, s2)
if value is None:
cutoff[tuple_elements] = tm.get_tol(s1, s2)
else:
cutoff[tuple_elements] = value
self.cutoff = cutoff
def set_site_coordination(self, cutoff=None, verbose=False, exclude_ii=False):
"""
Compute the coordination number from each atomic site
"""
from ase.neighborlist import neighbor_list
# if not hasattr(self, 'cutoff'):
self.set_cutoff(exclude_ii, cutoff)
my_cutoff = self.cutoff
if verbose:
print("\n The cutoff values for CN calculation are")
print(my_cutoff)
atoms = self.to_ase(resort=False)
NL = neighbor_list("i", atoms, my_cutoff)
coords = np.bincount(NL)
count = 0
for site in self.atom_sites:
if count >= len(coords):
site.coordination = 0
else:
site.coordination = coords[count]
count += site.multiplicity
def get_dimensionality(self, cutoff=None):
"""
A quick wrapper to compute dimensionality from pymatgen
https://pymatgen.org/pymatgen.analysis.dimensionality.html
The dimensionality of the structure can be 1/2/3
"""
from pymatgen.analysis.dimensionality import get_dimensionality_gorai
if cutoff is None:
if not hasattr(self, "cutoff"):
self.set_cutoff()
cutoff = self.cutoff
return get_dimensionality_gorai(self.to_pymatgen(), bonds=cutoff)
def from_CSD(self, csd_code):
"""
Download the crystal from CCDC
if csd_code is given, return the single pyxtal object
if csd_family is given, do group analysis and ignore high pressure form
Args:
csd_code: e.g., ``ACSALA01``
"""
from pymatgen.core.periodic_table import Element
from pymatgen.io.cif import CifParser
from pyxtal.msg import CSDError, ReadSeedError
from pyxtal.util import get_struc_from__parser, process_csd_cif
try:
from ccdc import io
except:
msg = "No CSD-python api is available"
raise CSDError(msg)
try:
from rdkit import Chem
except:
msg = "No rdkit is available"
raise CSDError(msg)
try:
entry = io.EntryReader("CSD").entry(csd_code)
except:
msg = "Unknown CSD entry: " + csd_code
raise CSDError(msg)
if entry.has_3d_structure:
smi = entry.molecule.smiles
if smi is None:
raise CSDError("No smile from CSD")
if len(smi) > 350:
raise CSDError(f"long smile {smi:s}")
if Chem.MolFromSmiles(smi) is None:
raise CSDError(f"problematic smiles: {smi:s}")
cif = entry.to_string(format="cif")
smiles = [s + ".smi" for s in smi.split(".")]
# remove duplicates
smiles = list(set(smiles))
smi1 = ""
for i, s in enumerate(smiles):
smi1 += s[:-4]
if i + 1 < len(smiles):
smi1 += "."
self.tag = {
"smiles": smi1,
"csd_code": csd_code,
"ccdc_number": entry.ccdc_number,
# 'publication': entry.publication,
}
cif = process_csd_cif(cif) # , remove_H=True)
# print(cif)
try:
parser = CifParser.from_str(cif, occupancy_tolerance=2.0)
pmg = get_struc_from__parser(parser)
# pmg = Structure.from_str(cif, fmt='cif')
except:
print(cif)
msg = "Problem in parsing CSD cif"
raise CSDError(msg)
organic = True
for ele in pmg.composition.elements:
if ele.symbol == "D":
pmg.replace_species({ele: Element("H")})
elif ele.value not in "C Si H O N S F Cl Br I P".split(" "):
organic = False
break
if not organic:
msg = "Cannot handle the organometallic entry from CSD: "
msg += entry.formula
raise CSDError(msg)
try:
self.from_seed(pmg, smiles)
except ReadSeedError:
try:
# print("Add_H=============================================")
self.from_seed(pmg, smiles, add_H=True)
except:
msg = f"unknown problems in Reading CSD {csd_code:s} {smi:s}"
raise CSDError(msg)
except:
msg = f"unknown problems in Reading CSD {csd_code:s} {smi:s}"
raise CSDError(msg)
self.source = "CSD: " + csd_code
else:
msg = csd_code + " does not have 3D structure"
raise CSDError(msg)
# check if the dumped cif is correct
cif0 = self.to_file()
try:
Structure.from_str(cif0, fmt="cif")
except:
print(cif0)
raise CSDError("Cif Error")
# import sys; sys.exit()
# ====================
# check if the structure is consistent with the origin
# pmg0 = self.to_pymatgen() #shape='lower')
# if remove_H:
# print("REMOVE H")
# pmg.remove_species('H')
# pmg0.remove_species('H')
# import pymatgen.analysis.structure_matcher as sm
# if not sm.StructureMatcher().fit(pmg0, pmg):
# pmg = Structure.from_str(cif, fmt='cif')
# #pmg0 = Structure.from_str(self.to_file(), fmt='cif')
# pmg0 = Structure.from_str(pmg0.to(fmt='cif'), fmt='cif')
# print(cif)
# print(self)
# print(pmg0)
# pmg0.remove_species('H'); pmg0.remove_species('O')
# pmg.remove_species('H'); pmg.remove_species('O')
# #print(pmg0.to(fmt='cif'))
# print(sm.StructureMatcher().fit(pmg0, pmg))
# print(pmg) #reference
# print(pmg0) #pyxtal
# #print(cif)
# #print(self.to_file())
# print("Wrong", csd_code); import sys; sys.exit()
def get_structure_factor(self, hkl, coeffs=None):
"""
Compute the structure factor for a given hkl plane
Args:
- hkl: three indices hkl plane
- coeffs (N lengths): Atomic scatering factors
"""
coords, species = self._get_coords_and_species()
g_dot_rs = np.dot(coords, np.array(hkl))
F = np.exp(-2 * np.pi * (1j) * g_dot_rs)
if coeffs is not None:
F *= coeffs
return F.sum()
def to_molecular_xtal(self, molecules, oris=None, reflects=None):
"""
Convert the atomic xtal to molecular xtal
the input molecules must have the same length of the self.atom_sites
"""
if not self.molecular:
xtal = pyxtal(molecular=True)
# updates mol_sites
sites = []
for i, site in enumerate(self.atom_sites):
ori = [0, 0, 0] if oris is None else oris[i]
reflect = False if reflects is None else reflects[i]
sites.append(site.to_mol_site(
self.lattice, molecules[i], ori=ori, reflect=reflect))
xtal.lattice = self.lattice
xtal.group = self.group
xtal.mol_sites = sites
xtal.numMols = [sum([wp.multiplicity for wp in self.atom_sites])]
xtal._get_formula()
xtal.valid = True
xtal.source = "Center"
return xtal
else:
raise RuntimeError("The input must be molecular xtal")
def to_atomic_xtal(self):
"""
Convert the molecular
"""
if self.molecular:
xtal = pyxtal()
sites = []
for i, site in enumerate(self.mol_sites):
sites.append(site.to_atom_site(i + 1))
xtal.lattice = self.lattice
xtal.group = self.group
xtal.atom_sites = sites
xtal._get_formula()
xtal.valid = True
xtal.source = "Mol. Center"
return xtal
else:
raise RuntimeError("The input must be molecular xtal")
def get_forcefield(self, ff_style="openff", code="lammps", chargemethod="am1bcc", parameters=None):
"""
An interface to create forcefield for molecular simulation with
- Charmm
- LAMMPS
Note that the current approach generates charge with its own conformer,
need to provide the option to use the conformer from the given molecule
Args:
- ff_style: ``gaff`` or ``openff``
- code: ``lammps`` or ``charmm``
- charge_method: ``am1bcc``, ``am1-mulliken``, ``mmff94``, ``gasteiger``
- parameters: 1D-array of user-specified FF parameters
Returns:
An ase_atoms_objects with force field information
"""
from pyocse.charmm import CHARMMStructure
from pyocse.forcefield import forcefield
from pyocse.interfaces.parmed import ParmEdStructure
from pyocse.lmp import LAMMPSStructure
if self.molecular:
smiles = [mol.smile for mol in self.molecules]
assert smiles[0] is not None
# Lammps needs the xyz for all molecules
if code == "lammps":
# reset lammps cell
from pyxtal.util import reset_lammps_cell
atoms = self.to_ase(resort=False)
atoms = reset_lammps_cell(atoms)
converter = LAMMPSStructure
n_mols = self.numMols
# Charmm only needs the xyz for the asymmetric unit
else:
converter = CHARMMStructure
coords, species = [], []
checked = []
for site in self.mol_sites:
if site.type not in checked:
_coords, _species = site._get_coords_and_species(
absolute=True, first=True)
coords.extend(_coords)
species.extend(_species)
checked.append(site.type)
n_mols = [1] * len(self.molecules)
atoms = Atoms(symbols=species, positions=coords)
# print(len(atoms), n_mols)
# Initialize the forcefield instance from pyocse
ff = forcefield(smiles, style=ff_style, chargemethod=chargemethod)
# update the parameters from the user
if parameters is not None:
ff.update_parameters(parameters)
# Create the Parmed to handle FF parameters
if sum(n_mols) == 1:
pd_struc = ff.molecules[0].copy(cls=ParmEdStructure)
else:
from functools import reduce
from operator import add
mols = []
for i, m in enumerate(n_mols):
mols += [ff.molecules[i] * m]
pd_struc = reduce(add, mols)
pd_struc.update(atoms)
ase_with_ff = converter.from_structure(pd_struc)
if code == "lammps":
print("\n Write lmp.in and lmp.dat ......")
ase_with_ff.write_lammps()
else:
print("\n Write charmm.rtf and charmm.prm ......")
ase_with_ff.write_charmmfiles()
# ase_with_ff.write_charmmfiles_by_parmd()
return ase_with_ff
else:
raise NotImplementedError("\nNo support for atomic crystals")
def update_from_1d_rep(self, x):
"""
Update the crystal from a 1D representation.
The 1D representation combines lattice parameters and atomic coordinates into a
single array. For example:
>>> Group I 41/a m d:2 (141)
Lattice: 2.5019, 2.5019, 8.7534, 90.0000, 90.0000, 90.0000
Site: C @ [0.0000 0.2500 0.4614], WP [8e], Site [2mm.]
Would be represented as: [2.5019, 8.7514, 0.4614]
Args:
x (numpy.ndarray): 1D array containing lattice parameters and atomic coordinates
"""
N = self.lattice.dof
cell, pos = x[:N], x[N:]
try:
# update cell
self.lattice.update_from_1d_representation(cell)
except:
self.lattice = None
return
#l_type = self.lattice.ltype
#self.lattice = Lattice.from_1d_representation(cell, l_type)
# print("lattice dof", N, cell, l_type, self.lattice)
# update position
start = 0
for site in self.atom_sites:
end = start + site.wp.get_dof()
xyz = site.wp.get_position_from_free_xyzs(pos[start:end])
site.update(xyz)
start = end
# xtal.to_ase().write('init.vasp', vasp5=True, format='vasp', direct=True)
def get_1d_rep_x(self):
"""
Get a simplified x representation for a crystal
Example:
>>> Group: I 41/a m d:2 (141)
2.5019, 2.5019, 8.7534, 90.0000, 90.0000, 90.0000, tetragonal
Wyckoff sites:
C @ [ 0.0000 0.2500 0.4614], WP [8e] Site [2mm.]
The above rep would be: [2.5019, 8.7514, 0.4614]
"""
rep = self.get_1D_representation(standard=True)
cell, xyzs = rep.x[0][1:], rep.x[1:]
x = cell
for xyz in xyzs:
if len(xyz) > 2:
x = np.hstack((x, xyz[2:]))
return x
def from_spg_wps_rep(self, spg, wps, x, elements=None):
"""
Build a pyxtal structure from Wyckoff positions and compact 1D representation.
Args:
spg (int): Space group number (1-230)
wps (list): List of Wyckoff position strings (e.g. ['6a', '6a'])
x (array): 1D array containing lattice parameters and coordinates
elements (list, optional): List of element symbols. Defaults to ["C"]*len(wps)
Example:
>>> xtal = pyxtal()
>>> xtal.from_spg_wps_rep(141, ['6a', '6a'], [2.5019, 8.7514, 0.4614])
>>> xtal
------Crystal from Build------
Dimension: 3
Composition: C8
Group: I 41/a m d:2 (141)
2.5019, 2.5019, 8.7514, 90.0000, 90.0000, 90.0000, tetragonal
Wyckoff sites:
C @ [ 0.0000 0.7500 0.1250], WP [4a] Site [-4m2]
C @ [ 0.0000 0.7500 0.1250], WP [4a] Site [-4m2]
"""
if elements is None:
elements = ["C"] * len(wps)
group = Group(spg)
sites = []
for i, _wp in enumerate(wps):
if type(_wp) is int:
sites.append((elements[i], group[_wp]))
else:
letter = _wp[-1]
for wp in group:
if wp.letter == letter:
sites.append((elements[i], wp))
break
self.from_1d_rep(x, sites)
def from_1d_rep(self, x, sites, dim=3):
"""
Build a pyxtal structure from a 1D representation and sites list.
Args:
x (array): 1D array containing lattice parameters and coordinates
sites (list): List of (element, wyckoff_position) tuples
dim (int): Dimensionality of the crystal (default: 3)
Example:
>>> from pyxtal.symmetry import Wyckoff_position
>>> xtal = pyxtal()
>>> x = [2.5, 8.75] # Lattice params and coords
>>> wp = Wyckoff_position.from_group_and_letter(141, 'a')
>>> sites = [("C", wp), ("C", wp)] # [C, 4a], [C, 4a]
>>> xtal.from_1d_rep(, sites=[("C", wp), ("C", wp)])
"""
l_type = sites[0][1].lattice_type
N = sum(Lattice.get_dofs(l_type))
cell, pos = x[:N], x[N:]
lat = Lattice.from_1d_representation(cell, l_type)
species, numIons = [], []
total_sites = []
start = 0
for site in sites:
(specie, _wp) = site
end = start + _wp.get_dof()
xyz = pos[start:end]
full_xyz = _wp.get_position_from_free_xyzs(xyz)
[x, y, z] = full_xyz
start = end
label = _wp.get_label()
if specie not in species:
species.append(specie)
numIons.append(_wp.multiplicity)
total_sites.append([(label, x, y, z)])
else:
idx = species.index(specie)
numIons[idx] += _wp.multiplicity
total_sites[idx].append((label, x, y, z))
# print(species, numIons, total_sites)
spg = sites[0][1].number
try:
self.build(spg, species, numIons, lat, total_sites, dim=dim)
except:
print("input x", x)
print("input build", spg, numIons, lat, total_sites)
raise ValueError("Problem in build")
def check_validity(self, criteria, verbose=False):
"""
Check if the xtal is valid for a given list of criteria.
Currently support the following keywords
- MIN_Density (float)
- CN: coordination number (int)
- Dimension: (int)
Args:
criteria (dict): keywords and the threshhold values
verbose (bool): whether or not print out details
Return:
bool value regarding the validity
"""
if len(criteria.keys()) == 0:
return True
if "exclude_ii" not in criteria:
criteria["exclude_ii"] = False
if "MIN_Density" in criteria:
den1 = self.get_density()
den2 = criteria["MIN_Density"]
if den1 < den2:
if verbose:
msg = f"===Invalid in MIN_density {den1:.2f}=>{den2:.2f}"
print(msg)
return False
if "CN" in criteria:
options = [True, False] if criteria["exclude_ii"] else [False]
coords = []
for option in options:
try:
self.set_site_coordination(
criteria["cutoff"], exclude_ii=option)
# print('exclude_ii', option, criteria['cutoff'], self)
except:
if verbose:
print("=====Invalid in CN calculation")
return False
coord = []
for s in self.atom_sites:
ele = s.specie
cn1 = s.coordination
cn2 = criteria["CN"][ele]
# print(ele, cn1, option)
if cn1 not in cn2:
if verbose:
strs = f"=====Invalid CN {ele:s} [{cn1:d}=>{cn2[0]:d}]"
strs += ", exclude ii: " + str(option)
print(strs)
return False
coord.append(cn1)
coords.append(coord)
if len(coords) == 2 and coords[0] != coords[1]:
return False
if "Dimension" in criteria:
try:
# TODO: unclear what is the criteria_cutoff
dim1 = self.get_dimensionality(criteria['cutoff'])
except:
dim1 = 3
dim2 = criteria["Dimension"]
if dim1 != dim2:
if verbose:
print(f"=====Invalid in Dimension {dim1:d}=>{dim2:d}")
return False
return True
def get_xtal_string(self, dicts=None, header=None):
"""
Get a string representation of the crystal structure.
Args:
dicts (dict, optional): Dictionary containing additional properties like
similarity, energy, status etc
header (str, optional): Additional header text to prepend
Returns:
str: Formatted string containing crystal information including:
- Number of atoms
- Degrees of freedom
- Space group number and symbol
- Density
- Additional properties from dicts
- Wyckoff positions
"""
spg_num, spg_symbol = self.group.number, self.group.symbol
density = self.get_density()
dof = self.get_dof()
N_atoms = sum(self.numIons)
strs = header if header is not None else ""
strs += f"*{N_atoms:3d} {dof:3d} {spg_num:4d} {spg_symbol:10s} {density:8.2f} "
if dicts is not None:
# Similarity, energy, status
for key in dicts:
value = dicts[key]
if isinstance(value, (float, np.float64)):
strs += f" {value:8.3f} "
elif isinstance(value, str):
strs += f" {value:24s} "
elif isinstance(value, bool):
strs += f" {value!s:5s} "
for s in self.atom_sites:
strs += f"{s.wp.get_label():s} "
return strs
def get_tabular_representations(
self,
N_max=200,
N_wp=8,
normalize=False,
perturb=False,
eps=0.05,
discrete=False,
discrete_cell=False,
N_grids=50,
):
"""
Enumerate the equivalent representations for a give crystal.
For example, 8a in space group 227 has 8 equivalent positions
Args:
N_max (int): the max number of samples from the enumeration
N_wp (int): the maximum number of allowed WP sites
normalize (bool): normalize all number to (0, 1)
perturb (bool): whether or not perturb the variables
eps (float): the degree of perturbation
discrete (bool): to discretize xyz
N_grids (int): number of grids used for discretization
Returns:
a list of equivalent 1D tabular representations
"""
reps = []
# To prevent the explosion of big multiplicity number
if len(self.atom_sites) <= 1:
min_wp = 192
elif len(self.atom_sites) <= 2:
min_wp = 100
elif len(self.atom_sites) <= 4:
min_wp = 20
else:
min_wp = int(np.power(100000.0, 1 / len(self.atom_sites)))
sites_mul = [range(min([min_wp, site.wp.multiplicity]))
for site in self.atom_sites]
ids = list(itertools.product(*sites_mul))
if len(ids) > N_max:
ids = self.random_state.choice(ids, N_max)
#print(f"N_reps {len(ids)}/{N_max}: ", self.get_xtal_string())
for sites_id in ids:
rep = self.get_tabular_representation(
sites_id, normalize, N_wp, perturb,
eps=eps,
standardize=False,
discrete=discrete,
discrete_cell=discrete_cell,
N_grids=N_grids)
reps.append(rep)
return reps
def get_tabular_representation(
self,
ids=None,
normalize=False,
N_wp=6,
perturb=False,
max_abc=50.0,
max_angle=np.pi,
eps=0.05,
standardize=True,
discrete=False,
discrete_cell=False,
N_grids=50,
):
"""
Convert the xtal to a 1D reprsentation organized as
``(space_group_number, a, b, c, alpha, beta, gamma, wp1, wp2, ....)``,
where each wp is represented by 4 numbers ``(wp_id, x, y, z)``.
Args:
ids (list): index of generators for each wp
normalize (bool): whether or not normalize the data to (0, 1)
N_wp (int): number of maximum wp sites
perturb (bool): whether or not perturb the variables
max_abc (float): maximum abc length for normalization
max_angle (float): maximum angle in radian for normalization
eps (float): the degree of perturbation
discrete (bool): to discretize xyz
discrete_cell (bool): to discretize cell_para
N_grids (int): number of grids used for discretization
Returns:
a 1D vector such as (141, 3, 3, 3, pi/2, pi/2, pi/2, wp_id, x, y, z)
"""
if ids is None:
ids = [0] * len(self.atom_sites)
else:
assert len(ids) == len(self.atom_sites)
if len(ids) > N_wp:
raise ValueError(
"Cannot handle too many atom sites", len(ids), N_wp)
N_cell, N_site = 7, N_wp * 4
# If the number of wp is less then 6, assign -1
rep = -np.ones(N_cell + N_site) # 7 + 6 + 18 = 31
rep[0] = self.group.number
lattice = self.lattice.copy()
if perturb:
lattice = lattice.mutate(degree=eps)
rep[1:7] = lattice.get_para()
if normalize:
rep[0] /= 230
rep[1:4] /= max_abc
rep[4:7] /= max_angle
if discrete_cell:
rep[1:4] = np.round(rep[1:4] / max_abc * N_grids)
rep[4:7] = np.round(rep[4:7] / max_angle * N_grids)
count = N_cell
# Convert WP site
for id, site in zip(ids, self.atom_sites):
# Get the index
rep[count] = site.wp.index
if normalize:
rep[count] /= len(self.group)
# Convert xyz
xyz = site.coords[id] # position
xyz -= np.floor(xyz)
if discrete:
xyz = site.wp.to_discrete_grid(xyz, N_grids)
else:
if standardize:
free_xyzs = site.wp.get_free_xyzs(
xyz, perturb=perturb, eps=eps)
xyz = site.wp.get_position_from_free_xyzs(free_xyzs)
rep[count + 1: count + 4] = xyz
count += 4
return rep
def from_tabular_representation(
self,
rep,
max_abc=50.0,
max_angle=180,
normalize=False,
tol=0.1,
discrete=False,
discrete_cell=False,
N_grids=50,
verbose=False,
):
"""
Reconstruct crystal from 1D tabular representation.
Currently assumes elemental composition like carbon.
Args:
rep (array): 1D array containing the tabular representation
max_abc (float): Maximum lattice vector length for normalization
max_angle (float): Maximum angle in degrees for normalization
normalize (bool): Whether to normalize values between 0-1
tol (float): Tolerance for Wyckoff position assignment
discrete (bool): Whether to discretize atomic coordinates
discrete_cell (bool): Whether to discretize cell parameters
N_grids (int): Number of grid points for discretization
verbose (bool): Whether to print detailed error messages
Note:
For discrete coordinates, values are mapped onto integer grid indices.
For normalized coordinates, values are scaled between 0 and 1.
"""
if not discrete: tol=0.01
number = int(np.round(rep[0] * 230)) if normalize else int(rep[0])
if 1 <= number <= 230:
group = Group(number)
[a, b, c, alpha, beta, gamma] = rep[1:7]
if normalize:
a, b, c = a * max_abc, b * max_abc, c * max_abc
alpha, beta, gamma = (
alpha * max_angle,
beta * max_angle,
gamma * max_angle,
)
else:
if discrete_cell:
a = a / N_grids * max_abc
b = b / N_grids * max_abc
c = c / N_grids * max_abc
alpha = alpha / N_grids * max_angle
beta = beta / N_grids * max_angle
gamma = gamma / N_grids * max_angle
#print(a, b, c, alpha, beta, gamma)
else:
alpha, beta, gamma = (
np.degrees(alpha),
np.degrees(beta),
np.degrees(gamma),
)
try:
lattice = Lattice.from_para(
a,
b,
c,
alpha,
beta,
gamma,
ltype=group.lattice_type,
force_symmetry=True,
)
except ValueError:
print('Input lattice from rep is incorrect',
number, a, b, c, alpha, beta, gamma)
self.valid = False
return None
# Convert WP site
sites_info = np.reshape(rep[7:], (int((len(rep) - 7) / 4), 4))
sites = []
numIons = 0
for site_info in sites_info:
[id, x, y, z] = site_info
# exclude data containing negative values
if verbose:
print("site_info", site_info)
if min(site_info) > -0.01:
wp_id = int(np.round(len(group) * id)
) if normalize else int(id)
if wp_id >= len(group):
wp_id = -1
wp = group[wp_id]
# Conversion from discrete to continuous
if discrete:
#print('discrete', x, y, z)
[x, y, z] = wp.from_discrete_grid([x, y, z], N_grids)
#print('conversion', x, y, z)
# ; print(wp.get_label(), xyz)
xyz = wp.search_generator([x, y, z], tol=tol, symmetrize=True)
if xyz is not None:
#xyz, wp, _ = wp.merge(xyz, np.eye(3), 1e-3)
label = wp.get_label()
#print('after merge', x, y, z, label, xyz[0], xyz[1], xyz[2])
sites.append((label, xyz[0], xyz[1], xyz[2]))
numIons += wp.multiplicity
if verbose:
print('add wp', label, xyz)
else:
if verbose:
print("Cannot get wp in", x, y, z, wp.get_label())
if len(sites) > 0:
try:
# print(sites)
self.build(group, ["C"], [numIons], lattice, [sites])
except:
print("Invalid Build", number, lattice, numIons, sites)
self.valid = False
else:
if verbose:
print("Empty sites in tabular_representation", rep)
print("parsed sites info", sites_info)
self.valid = False
else:
if verbose:
print("The input space group is invalid", rep[0])
def get_Pearson_Symbol(self):
"""
Implementation of the Pearson symbol system for crystallographic notation.
Based on https://en.wikipedia.org/wiki/Pearson_symbol, which is a notation that describes crystal structures using:
- First letter: crystal system (a, m, o, t, h, c)
- Second letter: centering type (P, I, F, etc.)
- Number: number of atoms per unit cell
"""
if self.group.number <= 2:
l = "a"
elif self.group.number <= 15:
l = "m"
elif self.group.number <= 74:
l = "o"
elif self.group.number <= 142:
l = "t"
elif self.group.number <= 194:
l = "h"
else:
l = "c"
b = "S" if self.group.symbol[0] in [
"A", "B", "C"] else self.group.symbol[0]
return l + b + str(sum(self.numIons))
def resymmetrize(self, tol=1e-3):
"""
Recheck the symmetry with a given tolerance value.
Useful to identify a higher space group symmetry.
Args:
tol (float): The tolerance value for symmetry finder
Returns:
pyxtal: A new pyxtal object with resymmetrized structure
"""
xtal0 = pyxtal()
xtal0.from_seed(self.to_pymatgen(), tol=tol)
return xtal0
def from_prototype(self, prototype):
"""
Load a template structure based on a prototype name for quick testing.
Args:
prototype (str): Name of the crystal prototypes to load, such as 'diamond', 'graphite', etc.
- 'diamond'
- 'graphite'
- 'a-cristobalite'
- 'b-cristobalite'
- 'a-quartz'
- 'b-quartz'
- 'rocksalt'
- 'B1'
- 'B2'
Example:
>>> xtal = pyxtal()
>>> xtal.from_prototype('diamond') # Creates diamond structure
>>> xtal.from_prototype('graphite') # Creates graphite structure
Note:
A convenient shortcut to generate common crystal structures by directly
specifying their space groups, Wyckoff positions, lattice parameters
and atomic species. The structures are created with standard settings.
"""
if prototype == 'graphite':
self.from_spg_wps_rep(194, ['2c', '2b'], [2.46, 6.70])
elif prototype == 'diamond':
self.from_spg_wps_rep(227, ['8a'], [3.567])
elif prototype == 'h-diamond':
self.from_spg_wps_rep(194,
['4f'],
[2.50, 4.17, 0.0628])
elif prototype == 'a-cristobalite':
self.from_spg_wps_rep(92,
['4a', '8b'],
[5.085, 7.099, 0.294, 0.094, 0.241, 0.826],
['Si', 'O'])
elif prototype == 'b-cristobalite':
self.from_spg_wps_rep(227,
['8a', '16c'],
[7.46086],
['Si', 'O'])
elif prototype == 'a-quartz':
self.from_spg_wps_rep(152,
['3a', '6c'],
[4.91, 5.43, 0.4689, 0.2692, 0.4134, 0.7849],
['Si', 'O'])
elif prototype == 'b-quartz':
self.from_spg_wps_rep(181,
['3c', '6j'],
[5.06, 5.54, 0.2086],
['Si', 'O'])
elif prototype in ['rocksalt', 'B1']:
self.from_spg_wps_rep(225,
['4a', '4b'],
[5.59],
['Na', 'Cl'])
elif prototype in ['B2']:
self.from_spg_wps_rep(221,
['1a', '1b'],
[5.59],
['Cs', 'Cl'])
elif prototype in ['cBN']:
self.from_spg_wps_rep(216,
['4a', '4d'],
[3.63],
['B', 'N'])
elif prototype in ['olivine']:
self.from_spg_wps_rep(62,
['4a', '4c', '4c', '8d', '4c', '4c'],
[10.18, 5.96, 4.75, 0.723, 0.992, 0.906, 0.426,
0.663, 0.532, 0.777, 0.554, 0.222, 0.909, 0.767],
['Mg', 'Mg', 'Si', 'O', 'O', 'O'])
elif prototype in ['beta-Ga2O3']:
self.from_spg_wps_rep(12,
['4i', '4i', '4i', '4i', '4i'],
[12.28, 3.04, 5.82, 103.8,
0.091, 0.795, 0.659, 0.315,
0.504, 0.743, 0.165, 0.109,
0.173, 0.563],
['Ga', 'Ga', 'O', 'O', 'O'])
else:
raise ValueError("Cannot support the input prototype", prototype)
def optimize_orientation_by_energy(self, max_iter=20, verbose=False):
for i, site in enumerate(self.mol_sites):
ms = [self.mol_sites[j] for j in range(len(self.mol_sites)) if j != i]
site.optimize_orientation_by_energy(wps=ms, verbose=verbose)
def get_orientation_energy(self):
eng = 0
for i, site in enumerate(self.mol_sites):
ms = [self.mol_sites[j] for j in range(i+1, len(self.mol_sites))]
eng += site.wp.multiplicity * site.get_energy(wps=ms)
return eng
def get_separations(self, hkls=[[1, 0, 0], [0, 1, 0], [0, 0, 1]]):
"""
Compute the separation for the given hkl plane
"""
separations = []
if self.molecular:
from pyxtal.plane import planes
p = planes()
p.set_xtal(self)
for hkl in hkls:
(_, _, sep) = p.get_separation(hkl)
separations.append(sep.max())
return np.array(separations)
def cut_lattice(self, max_separation=3.0, verbose=False):
"""
An utility to reduce the empty spacing
"""
seps = self.get_separations()
ax = seps.argmax()
if seps[ax] >= max_separation:
cut = seps[ax] - max_separation
# update coordinates
for mol_site in self.mol_sites:
mol_site.cut_lattice(ax, cut)
self.lattice.update_para(ax, -cut)
if verbose:
print(f"Found large separation {ax} {seps[ax]:.2f}")
print("Update lattice", self.lattice)
def optimize_lattice_and_rotation(self, iterations=3, verbose=False):
"""
Iteratively cut lattice and optimize molecular rotations.
Args:
iterations (int): Number of optimization cycles
verbose (bool): Whether to print debug information
"""
if self.molecular:
for i in range(iterations):
self.cut_lattice(2.0, verbose=verbose)
if self.molecules[0].active_sites is not None:
self.optimize_orientation_by_energy(20, verbose=verbose)
def get_rms_dist(self, xtal1, ltol=0.3, stol=0.3, angle_tol=5.0, scale=True):
"""
Compute the RMS distance between two crystal structures.
Args:
xtal1 (pyxtal): Second crystal structure to compare against
ltol (float): Relative length tolerance for matching unit cells
stol (float): Site tolerance for matching atomic positions
angle_tol (float): Tolerance for matching cell angles in degrees
scale (bool): Whether to scale the structures before comparing
Returns:
float: Root mean square (RMS) distance between the structures
Note:
Uses pymatgen's structure matcher functionality internally
"""
from pyxtal.util import get_pmg_dist
if not isinstance(xtal1, pyxtal):
raise TypeError("The input must be a pyxtal instance")
pmg = self.to_pymatgen()
pmg1 = xtal1.to_pymatgen()
return get_pmg_dist(pmg, pmg1, ltol=ltol, stol=stol, angle_tol=angle_tol, scale=scale)
================================================
FILE: pyxtal/asu_constraints.py
================================================
"""
Module for handling Asymmetric Unit (ASU) constraints with complex conditions.
This module provides tools to:
1. Define ASU box constraints (x_min ≤ x ≤ x_max, etc.)
2. Define additional inequality constraints (e.g., x ≤ y, y ≤ 1/2 - x)
3. Check if coordinates satisfy ASU conditions
4. Generate random points within the ASU
5. Project coordinates into the ASU
Examples of ASU conditions:
- Space Group 1 (P1): 0 ≤ x ≤ 1, 0 ≤ y ≤ 1, 0 ≤ z ≤ 1
- Space Group 75 (P4): 0 ≤ x ≤ 1/2, 0 ≤ y ≤ 1/2, 0 ≤ z ≤ 1, with x ≤ y
- Space Group 146 (R3): x ≤ (1+y)/2, y ≤ min(1-x, (1+x)/2), z ≤ 1
"""
import numpy as np
from fractions import Fraction
from typing import List, Callable, Optional
class ASUCondition:
"""
Represents a single inequality condition for ASU.
Examples:
x ≤ y --> lambda coords: coords[0] <= coords[1]
y ≤ 1/2 - x --> lambda coords: coords[1] <= 0.5 - coords[0]
x ≤ (1+y)/2 --> lambda coords: coords[0] <= (1 + coords[1])/2
"""
def __init__(self, condition: Callable, description: str):
"""
Initialize an ASU condition.
Args:
condition: A callable that takes coords [x, y, z] and returns True/False
description: A human-readable description of the condition
"""
self.condition = condition
self.description = description
def check(self, coords: np.ndarray) -> bool:
"""
Check if coordinates satisfy this condition.
Args:
coords: Array of shape (..., 3) with [x, y, z] coordinates
Returns:
Boolean or array of booleans indicating if condition is satisfied
"""
return self.condition(coords)
def __repr__(self):
return f"ASUCondition({self.description})"
class ASU:
"""
Represents the Asymmetric Unit for a space group with box constraints
and additional inequality conditions.
"""
def __init__(self,
x_min: float, x_max: float,
y_min: float, y_max: float,
z_min: float, z_max: float,
conditions: Optional[List[ASUCondition]] = None):
"""
Initialize ASU with box bounds and optional additional conditions.
Args:
x_min, x_max: x coordinate bounds
y_min, y_max: y coordinate bounds
z_min, z_max: z coordinate bounds
conditions: List of additional ASUCondition objects
"""
self.bounds = np.array([x_min, x_max, y_min, y_max, z_min, z_max])
self.conditions = conditions or []
@property
def x_min(self): return self.bounds[0]
@property
def x_max(self): return self.bounds[1]
@property
def y_min(self): return self.bounds[2]
@property
def y_max(self): return self.bounds[3]
@property
def z_min(self): return self.bounds[4]
@property
def z_max(self): return self.bounds[5]
def check_box_bounds(self, coords: np.ndarray) -> np.ndarray:
"""
Check if coordinates are within the box bounds.
Args:
coords: Array of shape (..., 3) with [x, y, z] coordinates
Returns:
Boolean array indicating if each point is within bounds
"""
coords = np.asarray(coords)
if coords.ndim == 1:
coords = coords.reshape(1, -1)
in_bounds = (
(coords[..., 0] >= self.x_min) & (coords[..., 0] <= self.x_max) &
(coords[..., 1] >= self.y_min) & (coords[..., 1] <= self.y_max) &
(coords[..., 2] >= self.z_min) & (coords[..., 2] <= self.z_max)
)
return in_bounds
def check_conditions(self, coords: np.ndarray) -> np.ndarray:
"""
Check if coordinates satisfy all additional conditions.
Args:
coords: Array of shape (..., 3) with [x, y, z] coordinates
Returns:
Boolean array indicating if each point satisfies all conditions
"""
if not self.conditions:
return np.ones(coords.shape[:-1], dtype=bool)
coords = np.asarray(coords)
result = np.ones(coords.shape[:-1], dtype=bool)
for condition in self.conditions:
result &= condition.check(coords)
return result
def is_valid(self, coords: np.ndarray) -> np.ndarray:
"""
Check if coordinates are within the ASU (both box bounds and conditions).
Args:
coords: Array of shape (..., 3) with [x, y, z] coordinates
Returns:
Boolean array indicating if each point is in the ASU
"""
return self.check_box_bounds(coords) & self.check_conditions(coords)
def generate_random_points(self, n: int, max_attempts: int = 10000) -> np.ndarray:
"""
Generate random points uniformly within the ASU.
Args:
n: Number of points to generate
max_attempts: Maximum number of attempts per point
Returns:
Array of shape (n, 3) with valid ASU coordinates
"""
points = []
attempts = 0
while len(points) < n and attempts < max_attempts:
# Generate random points in the box
candidates = np.random.rand(n - len(points), 3)
candidates[:, 0] = candidates[:, 0] * (self.x_max - self.x_min) + self.x_min
candidates[:, 1] = candidates[:, 1] * (self.y_max - self.y_min) + self.y_min
candidates[:, 2] = candidates[:, 2] * (self.z_max - self.z_min) + self.z_min
# Check which ones satisfy all conditions
valid = self.check_conditions(candidates)
points.extend(candidates[valid])
attempts += 1
if len(points) < n:
raise ValueError(f"Could not generate {n} valid points after {max_attempts} attempts")
return np.array(points[:n])
def project_to_asu(self, coords: np.ndarray, method: str = 'clamp') -> np.ndarray:
"""
Project coordinates to be within the ASU.
Args:
coords: Array of shape (..., 3) with [x, y, z] coordinates
method: Projection method ('clamp' or 'modulo')
Returns:
Projected coordinates within the ASU
"""
coords = np.asarray(coords, dtype=float).copy()
original_shape = coords.shape
coords = coords.reshape(-1, 3)
if method == 'clamp':
# Clamp to box bounds
coords[:, 0] = np.clip(coords[:, 0], self.x_min, self.x_max)
coords[:, 1] = np.clip(coords[:, 1], self.y_min, self.y_max)
coords[:, 2] = np.clip(coords[:, 2], self.z_min, self.z_max)
# Handle additional conditions (simple approach: iterative adjustment)
for _ in range(10): # Max iterations
if np.all(self.check_conditions(coords)):
break
for condition in self.conditions:
invalid = ~condition.check(coords)
if np.any(invalid):
# Simple heuristic: move slightly toward center of ASU
center = np.array([
(self.x_min + self.x_max) / 2,
(self.y_min + self.y_max) / 2,
(self.z_min + self.z_max) / 2
])
coords[invalid] = 0.9 * coords[invalid] + 0.1 * center
elif method == 'modulo':
# Apply periodic boundary conditions first
coords[:, 0] = coords[:, 0] % 1.0
coords[:, 1] = coords[:, 1] % 1.0
coords[:, 2] = coords[:, 2] % 1.0
# Then clamp to ASU box
coords[:, 0] = np.clip(coords[:, 0], self.x_min, self.x_max)
coords[:, 1] = np.clip(coords[:, 1], self.y_min, self.y_max)
coords[:, 2] = np.clip(coords[:, 2], self.z_min, self.z_max)
return coords.reshape(original_shape)
def __repr__(self):
bounds_str = (f"x: [{self.x_min}, {self.x_max}], "
f"y: [{self.y_min}, {self.y_max}], "
f"z: [{self.z_min}, {self.z_max}]")
if self.conditions:
cond_str = ", conditions: " + ", ".join(str(c) for c in self.conditions)
else:
cond_str = ""
return f"ASU({bounds_str}{cond_str})"
# ============================================================================
# Example ASU definitions with additional conditions
# ============================================================================
def create_asu_for_space_group(space_group: int) -> ASU:
"""
Create ASU object for a given space group number.
This is a demonstration with a few examples. For complete implementation,
you would need to add all 230 space groups.
Args:
space_group: Space group number (1-230)
Returns:
ASU object with appropriate bounds and conditions
"""
# Basic ASU bounds for common space groups (partial list for demonstration)
# Full data can be loaded from pyxtal/database/asymmetric_unit.txt
ASU_BOUNDS_DICT = {
1: [0, 1, 0, 1, 0, 1],
2: [0, 0.5, 0, 1, 0, 1],
75: [0, 0.5, 0, 0.5, 0, 1],
143: [0, 2/3, 0, 2/3, 0, 1],
146: [0, 2/3, 0, 2/3, 0, 1/3],
195: [0, 0.5, 0, 0.5, 0, 0.5],
}
bounds = ASU_BOUNDS_DICT.get(space_group, [0, 1, 0, 1, 0, 1])
x_min, x_max, y_min, y_max, z_min, z_max = bounds
# Define additional conditions for specific space groups
conditions = []
# Space Group 75 (P4): Additional condition x ≤ y
if space_group == 75:
conditions.append(ASUCondition(
lambda c: c[..., 0] <= c[..., 1],
"x ≤ y"
))
# Space Group 143 (P3): Additional conditions
elif space_group == 143:
conditions.extend([
ASUCondition(
lambda c: c[..., 0] <= c[..., 1],
"x ≤ y"
),
ASUCondition(
lambda c: c[..., 1] <= 0.5,
"y ≤ 1/2"
)
])
# Space Group 146 (R3): More complex conditions
elif space_group == 146:
conditions.extend([
ASUCondition(
lambda c: c[..., 0] <= (1 + c[..., 1]) / 2,
"x ≤ (1+y)/2"
),
ASUCondition(
lambda c: c[..., 1] <= np.minimum(1 - c[..., 0], (1 + c[..., 0]) / 2),
"y ≤ min(1-x, (1+x)/2)"
)
])
# Space Group 195 (P23): Additional condition x ≤ y and y ≤ z
elif space_group == 195:
conditions.extend([
ASUCondition(
lambda c: c[..., 0] <= c[..., 1],
"x ≤ y"
),
ASUCondition(
lambda c: c[..., 1] <= c[..., 2],
"y ≤ z"
)
])
# Add more space groups as needed...
return ASU(x_min, x_max, y_min, y_max, z_min, z_max, conditions)
# ============================================================================
# Utility functions
# ============================================================================
def parse_fraction(frac_str: str) -> float:
"""Convert fraction string like '1/2' to float."""
frac_str = frac_str.strip()
if '/' in frac_str:
return float(Fraction(frac_str))
return float(frac_str)
def test_asu_implementation():
"""Test the ASU implementation with examples."""
print("Testing ASU implementation\n" + "=" * 60)
# Test 1: Simple box constraint (Space Group 1)
print("\n1. Space Group 1 (P1) - Simple box")
asu1 = create_asu_for_space_group(1)
print(asu1)
test_points = np.array([
[0.5, 0.5, 0.5], # Valid
[1.5, 0.5, 0.5], # Invalid (x > 1)
[0.0, 0.0, 0.0], # Valid
])
valid = asu1.is_valid(test_points)
print(f"Test points validity: {valid}")
# Test 2: Box with condition (Space Group 75)
print("\n2. Space Group 75 (P4) - Box with x ≤ y")
asu75 = create_asu_for_space_group(75)
print(asu75)
test_points = np.array([
[0.3, 0.4, 0.5], # Valid (x < y)
[0.4, 0.3, 0.5], # Invalid (x > y)
[0.25, 0.25, 0.5], # Valid (x = y)
])
valid = asu75.is_valid(test_points)
print(f"Test points validity: {valid}")
# Test 3: Generate random points
print("\n3. Generate random points in ASU 75")
random_points = asu75.generate_random_points(5)
print(f"Generated {len(random_points)} random points:")
for i, pt in enumerate(random_points):
print(f" Point {i+1}: x={pt[0]:.4f}, y={pt[1]:.4f}, z={pt[2]:.4f}, valid={asu75.is_valid(pt)}")
# Test 4: Project to ASU
print("\n4. Project points to ASU")
outside_points = np.array([
[0.6, 0.3, 0.5], # Outside condition (x > y)
[1.5, 0.5, 0.5], # Outside box
])
projected = asu75.project_to_asu(outside_points)
print(f"Original points:\n{outside_points}")
print(f"Projected points:\n{projected}")
print(f"Projected points valid: {asu75.is_valid(projected)}")
if __name__ == "__main__":
test_asu_implementation()
================================================
FILE: pyxtal/block_crystal.py
================================================
"""
Module for generating crystals based on building blocks
"""
# Standard Libraries
import numpy as np
# External Libraries
from pymatgen.core import Molecule
# PyXtal imports
from pyxtal.molecular_crystal import molecular_crystal as mol_xtal
from pyxtal.molecule import Orientation, compare_mol_connectivity, pyxtal_molecule
from pyxtal.wyckoff_site import mol_site
from pyxtal.io import search_molecules_in_crystal
def block_crystal(
dim,
group,
molecules,
numMols,
factor,
thickness,
area,
block,
num_block,
lattice,
torsions,
sites,
conventional,
tm,
seed,
random_state,
use_hall,
):
# If block is None, directly generate mol. xtal.
# Otherwise, generate crystal from building block
if block is None:
return mol_xtal(
dim,
group,
molecules,
numMols,
factor,
thickness=thickness,
area=area,
lattice=lattice,
torsions=torsions,
sites=sites,
conventional=conventional,
tm=tm,
seed=seed,
random_state=random_state,
use_hall=use_hall,
)
else:
p_mol = pyxtal_molecule(block)
block_mols = search_molecules_in_crystal(p_mol.mol, tol=0.2, once=False)
xtal_mols = [pyxtal_molecule(m, fix=True) for m in molecules]
orders = []
for m1 in xtal_mols:
for m2 in block_mols:
if len(m1.mol) == len(m2):
# match, mapping = compare_mol_connectivity(m2, m1.mol)
match, mapping = compare_mol_connectivity(m1.mol, m2)
# print(match, len(m1.mol), len(m2))
if match:
orders.append([mapping[at] for at in range(len(m2))])
break
# print(mapping)
# print("smile"); print(m1.mol.to('xyz'))
# print("reference"); print(m2.to('xyz'))
# print(orders[-1])
# import sys; sys.exit()
if len(orders) != len(molecules):
raise ValueError("Block is inconsistent with the molecules")
# rearrange the order of block molecules
numbers = []
coords = np.zeros([len(p_mol.mol), 3])
count = 0
for order, m in zip(orders, block_mols):
numbers.extend([m.atomic_numbers[o] for o in order])
coords[count : count + len(m)] += m.cart_coords[order]
count += len(m)
mol = Molecule(numbers, coords)
if num_block is not None:
num_block = [num_block]
# print(mol.to('xyz')); import sys; sys.exit()
for i in range(10):
struc = mol_xtal(
dim,
group,
[mol],
num_block,
factor,
thickness=thickness,
area=area,
lattice=lattice,
torsions=torsions,
sites=sites,
conventional=conventional,
tm=tm,
random_state=random_state,
use_hall=use_hall,
)
if struc.valid:
break
struc.molecules = xtal_mols
struc.numMols = struc.numMols * len(xtal_mols)
# XYZ from the block_sites
b_site = struc.mol_sites[0]
xyz, _ = b_site._get_coords_and_species(absolute=True, first=True)
# Create mol sites
ori = Orientation(np.eye(3))
mol_sites = []
count = 0
for i in range(len(molecules)):
mol = xtal_mols[i]
m_xyz = xyz[count : count + len(mol.mol)]
center = mol.get_center(m_xyz)
mol.reset_positions(m_xyz - center)
# print(mol.mol.to('xyz'))
position = np.dot(center, np.linalg.inv(struc.lattice.matrix))
position -= np.floor(position)
m_site = mol_site(mol, position, ori, b_site.wp, struc.lattice)
m_site.type = i
mol_sites.append(m_site)
count += len(mol.mol)
struc.mol_sites = mol_sites
return struc
if __name__ == "__main__":
import pymatgen.analysis.structure_matcher as sm
from pyxtal import pyxtal
from pyxtal.representation import representation
smiles = [
"C1=C(C=C(C=C1[N+](=O)[O-])[N+](=O)[O-])C(=O)O.smi",
"CC1=CC2=C(C=C1)N3CC4=C(C=CC(=C4)C)N(C2)C3.smi",
]
for block in [None, "xxv"]:
print("block", block)
for i in range(30):
s = pyxtal(molecular=True)
s.from_random(3, 14, smiles, block=block)
rep2 = representation.from_pyxtal(s)
strs = rep2.to_string()
print(i, strs)
rep3 = representation.from_string(strs, smiles)
s1 = rep3.to_pyxtal()
pmg1 = s.to_pymatgen()
pmg2 = s1.to_pymatgen()
pmg1.remove_species("H")
pmg2.remove_species("H")
if not sm.StructureMatcher().fit(pmg1, pmg2):
print("Mismatch")
print("S1", s.check_short_distances())
print("S2", s1.check_short_distances())
s.to_file("1.cif")
s1.to_file("2.cif")
import sys; sys.exit()
================================================
FILE: pyxtal/constants.py
================================================
"""
Module to store the constants
"""
import numpy as np
from pyxtal.version import __version__
# Constants
# ------------------------------
tol_m = 0.3 # seperation tolerance in Angstroms
rad = np.pi / 180.0 # converting degrees to radians
deg = 180.0 / np.pi # converting radians to degrees
pyxtal_verbosity = 1 # constant for printx function
# Max number of atoms per molecule before using fast distance check
max_fast_mol_size = 30
letters = "abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ"
ltype_keywords = [
"triclinic",
"Triclinic",
"monoclinic",
"Monoclinic",
"orthorhombic",
"Orthorhombic",
"tetragonal",
"Tetragonal",
"trigonal",
"Trigonal",
"hexagonal",
"Hexagonal",
"cubic",
"Cubic",
"spherical",
"Spherical",
"ellipsoidal",
"Ellipsoidal",
]
single_smiles = [
"Cl-",
"F-",
"Br-",
"I-",
"Li+",
"Na+",
"Cs+",
"Rb+",
"[Cl-]",
"[F-]",
"[Br-]",
"[I-]",
"[Li+]",
"[Na+]",
"[Cs+]",
"Rb+",
]
hex_cell = np.array([[1, -0.5, 0], [0, np.sqrt(3) / 2, 0], [0, 0, 1]])
all_sym_directions = [
(1, 0, 0),
(0, 1, 0),
(0, 0, 1),
(1, 1, 1),
(1, -1, -1),
(-1, 1, -1),
(-1, -1, 1),
(1, -1, 0),
(1, 1, 0),
(0, 1, -1),
(0, 1, 1),
(-1, 0, 1),
(1, 0, 1),
(1, -2, 0),
(2, -1, 0),
]
logo = rf"""#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version {__version__:>8s})--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
"""
"""
References:
- International Tables for Crystallography, Volume A
"""
# Asymmetric unit bounds for 230 space groups
# Format: space_group_number x_min x_max y_min y_max z_min z_max
ASU_bounds = np.array([
[ 0, 1, 0, 1, 0, 1], # SG 1
[ 0, 1/2, 0, 1, 0, 1], # SG 2
[ 0, 1, 0, 1, 0, 1/2], # SG 3
[ 0, 1, 0, 1, 0, 1/2], # SG 4
[ 0, 1/2, 0, 1/2, 0, 1], # SG 5
[ 0, 1, 0, 1/2, 0, 1], # SG 6
[ 0, 1, 0, 1/2, 0, 1], # SG 7
[ 0, 1, 0, 1/4, 0, 1], # SG 8
[ 0, 1, 0, 1/4, 0, 1], # SG 9
[ 0, 1/2, 0, 1/2, 0, 1], # SG 10
[ 0, 1, 0, 1/4, 0, 1], # SG 11
[ 0, 1/2, 0, 1/4, 0, 1], # SG 12
[ 0, 1/2, 0, 1, 0, 1/2], # SG 13
[ 0, 1, 0, 1/4, 0, 1], # SG 14
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 15
[ 0, 1/2, 0, 1/2, 0, 1], # SG 16
[ 0, 1/2, 0, 1/2, 0, 1], # SG 17
[ 0, 1/2, 0, 1/2, 0, 1], # SG 18
[ 0, 1/2, 0, 1/2, 0, 1], # SG 19
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 20
[ 0, 1/4, 0, 1/2, 0, 1], # SG 21
[ 0, 1/4, 0, 1/4, 0, 1], # SG 22
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 23
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 24
[ 0, 1/2, 0, 1/2, 0, 1], # SG 25
[ 0, 1/2, 0, 1/2, 0, 1], # SG 26
[ 0, 1/2, 0, 1/2, 0, 1], # SG 27
[ 0, 1/4, 0, 1, 0, 1], # SG 28
[ 0, 1/4, 0, 1, 0, 1], # SG 29
[ 0, 1/2, 0, 1, 0, 1/2], # SG 30
[ 0, 1/2, 0, 1/2, 0, 1], # SG 31
[ 0, 1/2, 0, 1/2, 0, 1], # SG 32
[ 0, 1/2, 0, 1/2, 0, 1], # SG 33
[ 0, 1/2, 0, 1/2, 0, 1], # SG 34
[ 0, 1/4, 0, 1/2, 0, 1], # SG 35
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 36
[ 0, 1/4, 0, 1/2, 0, 1], # SG 37
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 38
[ 0, 1/2, 0, 1/4, 0, 1], # SG 39
[ 0, 1/4, 0, 1/2, 0, 1], # SG 40
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 41
[ 0, 1/4, 0, 1/4, 0, 1], # SG 42
[ 0, 1/4, 0, 1/4, 0, 1], # SG 43
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 44
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 45
[ 0, 1/4, 0, 1, 0, 1/2], # SG 46
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 47
[ 0, 1/4, -1/4, 1/4, 0, 1], # SG 48
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 49
[ 0, 1/4, 0, 1, 0, 1/2], # SG 50
[ 0, 1/4, 0, 1/2, 0, 1], # SG 51
[ 0, 1, 0, 1/4, 0, 1/2], # SG 52
[ 0, 1/2, 0, 1, 0, 1/4], # SG 53
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 54
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 55
[ 0, 1/4, 0, 1, 0, 1/2], # SG 56
[ 0, 1/2, 0, 1, 0, 1/4], # SG 57
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 58
[ 0, 1/4, -1/4, 1/4, 0, 1], # SG 59
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 60
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 61
[ 0, 1/2, 0, 1/4, 0, 1], # SG 62
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 63
[ 0, 1/4, 0, 1/2, 0, 1/2], # SG 64
[ 0, 1/4, 0, 1/2, 0, 1/2], # SG 65
[ 0, 1/4, 0, 1/2, 0, 1/2], # SG 66
[ 0, 1/2, 0, 1/4, 0, 1/2], # SG 67
[ 0, 1/2, 0, 1/4, 0, 1/2], # SG 68
[ 0, 1/4, 0, 1/4, 0, 1/2], # SG 69
[ 0, 1/8, -1/8, 1/8, 0, 1], # SG 70
[ 0, 1/4, 0, 1/2, 0, 1/2], # SG 71
[ 0, 1/4, 0, 1/2, 0, 1/2], # SG 72
[ 0, 1/4, 0, 1/2, 0, 1/2], # SG 73
[ 0, 1/4, 0, 1/4, 0, 1], # SG 74
[ 0, 1/2, 0, 1/2, 0, 1], # SG 75
[ 0, 1/2, 0, 1/2, 0, 1], # SG 76
[ 0, 1/2, 0, 1/2, 0, 1], # SG 77
[ 0, 1/2, 0, 1/2, 0, 1], # SG 78
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 79
[ 0, 1/2, 0, 1, 0, 1/4], # SG 80
[ 0, 1/2, 0, 1/2, 0, 1], # SG 81
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 82
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 83
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 84
[ -1/4, 1/4, -1/4, 1/4, 0, 1/2], # SG 85
[ -1/4, 1/4, -1/4, 1/4, 0, 1/2], # SG 86
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 87
[ 0, 1/4, 0, 1/4, 0, 1], # SG 88
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 89
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 90
[ 0, 1, 0, 1, 0, 1/8], # SG 91
[ 0, 1, 0, 1, 0, 1/8], # SG 92
[ 0, 1/2, 0, 1, 0, 1/4], # SG 93
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 94
[ 0, 1, 0, 1, 0, 1/8], # SG 95
[ 0, 1, 0, 1, 0, 1/8], # SG 96
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 97
[ 0, 1/2, 0, 1, 0, 1/8], # SG 98
[ 0, 1/2, 0, 1/2, 0, 1], # SG 99
[ 0, 1/2, 0, 1/2, 0, 1], # SG 100
[ 0, 1/2, 0, 1/2, 0, 1], # SG 101
[ 0, 1/2, 0, 1/2, 0, 1], # SG 102
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 103
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 104
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 105
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 106
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 107
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 108
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 109
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 110
[ 0, 1/2, 0, 1/2, 0, 1], # SG 111
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 112
[ 0, 1/2, 0, 1/2, 0, 1], # SG 113
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 114
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 115
[ 0, 1/2, 0, 1, 0, 1/4], # SG 116
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 117
[ 0, 1/2, 0, 1, 0, 1/4], # SG 118
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 119
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 120
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 121
[ 0, 1/2, 0, 1, 0, 1/8], # SG 122
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 123
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 124
[ -1/4, 1/4, -1/4, 1/4, 0, 1/2], # SG 125
[ -1/4, 1/4, -1/4, 1/4, 0, 1/4], # SG 126
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 127
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 128
[ -1/4, 1/4, -1/4, 1/4, 0, 1/2], # SG 129
[ -1/4, 1/4, -1/4, 1/4, 0, 1/4], # SG 130
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 131
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 132
[ -1/4, 1/4, -1/4, 1/4, 0, 1/4], # SG 133
[ -1/4, 1/4, -1/4, 1/4, 0, 1/2], # SG 134
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 135
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 136
[ -1/4, 1/4, -1/4, 1/4, 0, 1/4], # SG 137
[ -1/4, 1/4, -1/4, 1/4, 0, 1/2], # SG 138
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 139
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 140
[ 0, 1/2, -1/4, 1/4, 0, 1/8], # SG 141
[ 0, 1/2, -1/4, 1/4, 0, 1/8], # SG 142
[ 0, 2/3, 0, 2/3, 0, 1], # SG 143
[ 0, 1, 0, 1, 0, 1/3], # SG 144
[ 0, 1, 0, 1, 0, 1/3], # SG 145
[ 0, 2/3, 0, 2/3, 0, 1/3], # SG 146
[ 0, 2/3, 0, 2/3, 0, 1/2], # SG 147
[ 0, 2/3, 0, 2/3, 0, 1/6], # SG 148
[ 0, 2/3, 0, 2/3, 0, 1/2], # SG 149
[ 0, 2/3, 0, 2/3, 0, 1/2], # SG 150
[ 0, 1, 0, 1, 0, 1/6], # SG 151
[ 0, 1, 0, 1, 0, 1/6], # SG 152
[ 0, 1, 0, 1, 0, 1/6], # SG 153
[ 0, 1, 0, 1, 0, 1/6], # SG 154
[ 0, 2/3, 0, 2/3, 0, 1/6], # SG 155
[ 0, 2/3, 0, 2/3, 0, 1], # SG 156
[ 0, 2/3, 0, 1/2, 0, 1], # SG 157
[ 0, 2/3, 0, 2/3, 0, 1/2], # SG 158
[ 0, 2/3, 0, 2/3, 0, 1/2], # SG 159
[ 0, 2/3, 0, 2/3, 0, 1/3], # SG 160
[ 0, 2/3, 0, 2/3, 0, 1/6], # SG 161
[ 0, 2/3, 0, 1/2, 0, 1/2], # SG 162
[ 0, 2/3, 0, 2/3, 0, 1/4], # SG 163
[ 0, 2/3, 0, 1/3, 0, 1], # SG 164
[ 0, 2/3, 0, 2/3, 0, 1/4], # SG 165
[ 0, 2/3, 0, 2/3, 0, 1/6], # SG 166
[ 0, 2/3, 0, 2/3, 0, 1/12], # SG 167
[ 0, 2/3, 0, 1/2, 0, 1], # SG 168
[ 0, 1, 0, 1, 0, 1/6], # SG 169
[ 0, 1, 0, 1, 0, 1/6], # SG 170
[ 0, 1, 0, 1, 0, 1/3], # SG 171
[ 0, 1, 0, 1, 0, 1/3], # SG 172
[ 0, 2/3, 0, 2/3, 0, 1/2], # SG 173
[ 0, 2/3, 0, 2/3, 0, 1/2], # SG 174
[ 0, 2/3, 0, 1/2, 0, 1/2], # SG 175
[ 0, 2/3, 0, 2/3, 0, 1/4], # SG 176
[ 0, 2/3, 0, 1/2, 0, 1/2], # SG 177
[ 0, 1, 0, 1, 0, 1/12], # SG 178
[ 0, 1, 0, 1, 0, 1/12], # SG 179
[ 0, 1, 0, 1, 0, 1/6], # SG 180
[ 0, 1, 0, 1, 0, 1/6], # SG 181
[ 0, 2/3, 0, 2/3, 0, 1/4], # SG 182
[ 0, 2/3, 0, 1/3, 0, 1], # SG 183
[ 0, 2/3, 0, 1/2, 0, 1/2], # SG 184
[ 0, 2/3, 0, 1/2, 0, 1/2], # SG 185
[ 0, 2/3, 0, 1/3, 0, 1], # SG 186
[ 0, 2/3, 0, 2, 0, 1/2], # SG 187
[ 0, 2/3, 0, 2, 0, 1/4], # SG 188
[ 0, 2/3, 0, 1/2, 0, 1/2], # SG 189
[ 0, 2/3, 0, 2, 0, 1/4], # SG 190
[ 0, 2/3, 0, 1/3, 0, 1/2], # SG 191
[ 0, 2/3, 0, 1/2, 0, 1/4], # SG 192
[ 0, 2/3, 0, 1/2, 0, 1/4], # SG 193
[ 0, 2/3, 0, 2, 0, 1/4], # SG 194
[ 0, 1, 0, 1, 0, 1/2], # SG 195
[ 0, 1/2, 0, 1/2, -1/4, 1/4], # SG 196
[ 0, 1, 0, 1/2, 0, 1/2], # SG 197
[ 0, 1/2, 0, 1/2, -1/2, 1/2], # SG 198
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 199
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 200
[ -1/4, 3/4, -1/4, 1/4, -1/4, 1/4], # SG 201
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 202
[ -1/8, 3/8, -1/8, 1/8, -3/8, 1/8], # SG 203
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 204
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 205
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 206
[ 0, 1, 0, 1/2, 0, 1/2], # SG 207
[ 0, 1/2, 0, 1/2, -1/4, 1/4], # SG 208
[ 0, 1/2, 0, 1/4, -1/4, 1/4], # SG 209
[ 0, 1/2, -1/8, 1/8, -1/8, 1/8], # SG 210
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 211
[ 0, 1/2, 0, 3, -1/2, 1/4], # SG 212
[ -1/4, 1/2, 0, 3, 0, 1/2], # SG 213
[ -3/8, 1/8, -1/8, 1/8, -1/8, 3/8], # SG 214
[ 0, 1, 0, 1/2, 0, 1/2], # SG 215
[ 0, 1/2, 0, 1/4, -1/4, 1/4], # SG 216
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 217
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 218
[ 0, 1/2, 0, 1/4, -1/4, 1/4], # SG 219
[ 1/4, 1/2, 1/4, 1/2, 0, 1/2], # SG 220
[ 0, 1/2, 0, 1/2, 0, 1/2], # SG 221
[ 1/4, 3/4, 1/4, 3, 1/4, 3/4], # SG 222
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 223
[ 1/4, 3, 1/4, 3, 0, 1/2], # SG 224
[ 0, 1/2, 0, 1/4, 0, 1/4], # SG 225
[ 0, 1/2, 0, 1/4, 0, 1/4], # SG 226
[ -1/8, 3/8, -1/8, 0, -1/4, 0], # SG 227
[ -1/8, 3/8, -1/8, 0, -1/4, 0], # SG 228
[ 0, 1/2, 0, 1/2, 0, 1/4], # SG 229
[ -1/8, 1/8, -1/8, 1/8, 0, 1/4], # SG 230
])
# Dictionary mapping space group numbers to their additional ASU conditions
# Format: {space_group: [(condition_function, description), ...]}
ASU_ADDITIONAL_CONDITIONS = {
# Tetragonal Space Groups
75: [("x <= y", "x ≤ y")], # P4
76: [("x <= y", "x ≤ y")], # P4₁
77: [("x <= y", "x ≤ y")], # P4₂
78: [("x <= y", "x ≤ y")], # P4₃
81: [("x <= y", "x ≤ y")], # P-4
83: [("x <= y", "x ≤ y")], # P4/m
84: [("x <= y", "x ≤ y")], # P4₂/m
85: [("x <= y", "x ≤ y")], # P4/n
86: [("x <= y", "x ≤ y")], # P4₂/n
89: [("x <= y", "x ≤ y")], # P422
90: [("x <= y", "x ≤ y")], # P42₁2
91: [("x <= y", "x ≤ y")], # P4₁22
92: [("x <= y", "x ≤ y")], # P4₁2₁2
93: [("x <= y", "x ≤ y")], # P4₂22
94: [("x <= y", "x ≤ y")], # P4₂2₁2
95: [("x <= y", "x ≤ y")], # P4₃22
96: [("x <= y", "x ≤ y")], # P4₃2₁2
99: [("x <= y", "x ≤ y")], # P4mm
100: [("x <= y", "x ≤ y")], # P4bm
101: [("x <= y", "x ≤ y")], # P4₂cm
102: [("x <= y", "x ≤ y")], # P4₂nm
103: [("x <= y", "x ≤ y")], # P4cc
104: [("x <= y", "x ≤ y")], # P4nc
105: [("x <= y", "x ≤ y")], # P4₂mc
106: [("x <= y", "x ≤ y")], # P4₂bc
107: [("x <= y", "x ≤ y")], # I4mm
108: [("x <= y", "x ≤ y")], # I4cm
111: [("x <= y", "x ≤ y")], # P-42m
112: [("x <= y", "x ≤ y")], # P-42c
113: [("x <= y", "x ≤ y")], # P-42₁m
114: [("x <= y", "x ≤ y")], # P-42₁c
115: [("x <= y", "x ≤ y")], # P-4m2
116: [("x <= y", "x ≤ y")], # P-4c2
117: [("x <= y", "x ≤ y")], # P-4b2
118: [("x <= y", "x ≤ y")], # P-4n2
119: [("x <= y", "x ≤ y")], # I-4m2
120: [("x <= y", "x ≤ y")], # I-4c2
123: [("x <= y", "x ≤ y")], # P4/mmm
124: [("x <= y", "x ≤ y")], # P4/mcc
125: [("x <= y", "x ≤ y")], # P4/nbm
126: [("x <= y", "x ≤ y")], # P4/nnc
127: [("x <= y", "x ≤ y")], # P4/mbm
128: [("x <= y", "x ≤ y")], # P4/mnc
129: [("x <= y", "x ≤ y")], # P4/nmm
130: [("x <= y", "x ≤ y")], # P4/ncc
131: [("x <= y", "x ≤ y")], # P4₂/mmc
132: [("x <= y", "x ≤ y")], # P4₂/mcm
133: [("x <= y", "x ≤ y")], # P4₂/nbc
134: [("x <= y", "x ≤ y")], # P4₂/nnm
135: [("x <= y", "x ≤ y")], # P4₂/mbc
136: [("x <= y", "x ≤ y")], # P4₂/mnm
137: [("x <= y", "x ≤ y")], # P4₂/nmc
138: [("x <= y", "x ≤ y")], # P4₂/ncm
139: [("x <= y", "x ≤ y")], # I4/mmm
140: [("x <= y", "x ≤ y")], # I4/mcm
141: [("x <= y", "x ≤ y")], # I4₁/amd
142: [("x <= y", "x ≤ y")], # I4₁/acd
# Trigonal Space Groups (with hexagonal axes)
143: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P3
144: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P3₁
145: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P3₂
149: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P312
150: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P321
151: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P3₁12
152: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P3₁21
153: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P3₂12
154: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P3₂21
156: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P3m1
157: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P31m
158: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P3c1
159: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P31c
162: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P-31m
163: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P-31c
164: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P-3m1
165: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P-3c1
# Trigonal Space Groups with R centering
146: [
("x <= (1 + y) / 2", "x ≤ (1+y)/2"),
("y <= min(1 - x, (1 + x) / 2)", "y ≤ min(1-x, (1+x)/2)")
], # R3 (hexagonal)
# Hexagonal Space Groups
168: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6
169: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₁
170: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₅
171: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₂
172: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₄
173: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₃
175: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6/m
176: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₃/m
177: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P622
178: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₁22
179: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₅22
180: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₂22
181: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₄22
182: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₃22
183: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6mm
184: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6cc
185: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₃cm
186: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₃mc
187: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P-6m2
188: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P-6c2
189: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P-62m
190: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P-62c
191: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6/mmm
192: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6/mcc
193: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₃/mcm
194: [("x <= y", "x ≤ y"), ("y <= 0.5", "y ≤ 1/2")], # P6₃/mmc
# Cubic Space Groups
195: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # P23
196: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # F23
197: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # I23
198: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # P2₁3
199: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # I2₁3
200: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Pm-3
201: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Pn-3
202: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Fm-3
203: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Fd-3
204: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Im-3
205: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Pa-3
206: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Ia-3
207: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # P432
208: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # P4₂32
209: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # F432
210: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # F4₁32
211: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # I432
212: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # P4₃32
213: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # P4₁32
214: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # I4₁32
215: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # P-43m
216: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # F-43m
217: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # I-43m
218: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # P-43n
219: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # F-43c
220: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # I-43d
221: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Pm-3m
222: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Pn-3n
223: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Pm-3n
224: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Pn-3m
225: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Fm-3m
226: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Fm-3c
227: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Fd-3m
228: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Fd-3c
229: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Im-3m
230: [("x <= y", "x ≤ y"), ("y <= z", "y ≤ z")], # Ia-3d
}
def get_additional_asu_conditions(space_group: int):
"""
Get additional ASU conditions for a space group.
Args:
space_group: Space group number (1-230)
Returns:
List of tuples (condition_string, description) or empty list
"""
return ASU_ADDITIONAL_CONDITIONS.get(space_group, [])
================================================
FILE: pyxtal/crystal.py
================================================
"""
Module for generating atomic crystals
"""
# Standard Libraries
from __future__ import annotations
from copy import deepcopy
from typing import TYPE_CHECKING
from warnings import warn
import numpy as np
from pyxtal.database.element import Element
from pyxtal.lattice import Lattice
from pyxtal.msg import Comp_CompatibilityError, VolumeError
from pyxtal.symmetry import Group, choose_wyckoff
from pyxtal.tolerance import Tol_matrix
from pyxtal.wyckoff_site import atom_site
if TYPE_CHECKING:
from numpy.random import Generator
# Define functions
# ------------------------------
class random_crystal:
"""
Class for storing and generating atomic crystals based on symmetry
constraints. Given a spacegroup, list of atomic symbols, the stoichiometry,
and a volume factor, generates a random crystal consistent with the
spacegroup's symmetry.
Args:
dim: dimenion (0, 1, 2, 3)
group: the group number (1-56, 1-75, 1-80, 1-230)
species: a list of atomic symbols for each ion type, e.g., `["Ti", "O"]`
numIons: a list of the number of each type of atom within the
primitive cell (NOT the conventional cell), e.g., `[4, 2]`
factor (optional): volume factor used to generate the crystal
sites (optional): pre-assigned wyckoff sites (e.g., `[["4a"], ["2b"]]`)
lattice (optional): `Lattice `_ object to
define the unit cell
tm (optional): `Tol_matrix `_ object
to define the distances
"""
def __init__(
self,
dim=3,
group=227,
species=None,
numIons=8,
factor=1.1,
thickness=None,
area=None,
lattice=None,
sites=None,
conventional=True,
tm=None,
use_hall=False,
random_state: int | None | Generator = None,
use_asu: bool = False,
):
# Initialize
self.rng = np.random.default_rng(random_state)
if species is None:
species = ["C"]
self.source = "Random"
self.valid = False
self.factor = factor
self.min_density = 0.75
self.use_asu = use_asu
# Dimesion
self.dim = dim
self.area = area # Cross-section area for 1D
self.thickness = thickness # Thickness of 2D slab
self.lattice0 = lattice
# The periodic boundary condition
if dim == 3:
self.PBC = [1, 1, 1]
elif dim == 2:
self.PBC = [1, 1, 0]
elif dim == 1:
self.PBC = [0, 0, 1]
elif dim == 0:
self.PBC = [0, 0, 0]
# Symmetry group
if isinstance(group, Group):
self.group = group
else:
self.group = Group(group, dim=self.dim, use_hall=use_hall)
self.number = self.group.number
self.symbol = self.group.symbol
# Composition
numIons = np.array(numIons)
mul = self.group.cellsize() if not conventional else 1
self.numIons = numIons * mul
self.species = species
# Tolerance matrix
if tm is None:
self.tol_matrix = Tol_matrix(prototype="atomic")
elif isinstance(tm, Tol_matrix):
self.tol_matrix = tm
else:
self.tol_matrix = Tol_matrix(prototype=tm)
# Wyckoff sites
self.set_sites(sites)
# Lattice and coordinates
compat, self.has_freedom = self.group.check_compatible(self.numIons)
if not compat:
self.valid = False
msg = "Composition " + str(self.numIons)
msg += " not compatible with symmetry "
msg += str(self.group.number)
raise Comp_CompatibilityError(msg)
self.set_elemental_volumes()
self.set_crystal()
def __str__(self):
if self.valid:
s = f"------Crystal from {self.source:s}------"
s += f"\nDimension: {self.dim}"
s += f"\nGroup: {self.symbol} ({self.number})"
s += f"\n{self.lattice}"
s += "\nWyckoff sites:"
for wyc in self.atom_sites:
s += f"\n\t{wyc}"
else:
s = "\nStructure not available."
return s
def __repr__(self):
return str(self)
def set_sites(self, sites):
"""
Initialize Wyckoff sites.
Parameters
----------
sites : list
List of Wyckoff sites for each species.
"""
# Symmetry sites
self.sites = {}
for i, specie in enumerate(self.species):
if sites is not None and sites[i] is not None and len(sites[i]) > 0:
self.sites[specie] = []
self._check_consistency(sites[i], self.numIons[i])
if isinstance(sites[i], dict):
for item in sites[i].items():
# keep the record of wp index
id = self.group.get_index_by_letter(item[0])
if isinstance(item[1][0], list):
for it in range(len(item[1])):
self.sites[specie].append((id, item[1][it]))
else:
self.sites[specie].append((id, item[1]))
elif isinstance(sites[i], (list, tuple)):
for site in sites[i]:
if type(site) is tuple:
(letter, x, y, z) = site
id = self.group.get_index_by_letter(letter)
self.sites[specie].append((id, (x, y, z)))
else:
id = self.group.get_index_by_letter(site)
self.sites[specie].append(id)
else:
self.sites[specie] = None
def set_elemental_volumes(self):
"""
Set up the radii for each specie.
"""
self.elemental_volumes = []
for specie in self.species:
sp = Element(specie)
vol1, vol2 = sp.covalent_radius**3, sp.vdw_radius**3
self.elemental_volumes.append([4 / 3 * np.pi * vol1, 4 / 3 * np.pi * vol2])
def set_volume(self):
"""
Estimate the volume of a unit cell based on the number and types of ions.
The volume is calculated assuming each atom occupies a sphere with radius
equal to its covalent bond radius. Example conversions:
- 0.50 Å radius → 0.52 ų
- 0.62 Å radius → 1.00 ų
- 0.75 Å radius → 1.76 ų
Note:
Set the volume attribute used for crystal generation.
"""
vmin_array = np.array([v[0] for v in self.elemental_volumes])
vmax_array = np.array([v[1] for v in self.elemental_volumes])
random_volumes = self.rng.uniform(vmin_array, vmax_array, size=len(self.numIons))
volume = np.sum(np.array(self.numIons) * random_volumes)
self.volume = self.factor * volume
# make sure the volume is not too small
if self.volume / sum(self.numIons) < self.min_density:
self.volume = sum(self.numIons) * self.min_density
def set_lattice(self, lattice):
"""
Generate or set the crystal lattice.
Args:
lattice : Lattice object, optional
A pre-defined lattice object to use. If None, a new lattice will be generated
based on the crystal's symmetry group and dimensionality.
Raises
------
RuntimeError
If a valid lattice cannot be generated after 10 attempts with increasing volume.
Note:
When generating a new lattice (lattice=None):
- For 2D crystals, unique axis is 'c' for groups 3-7, 'a' otherwise
- For 1D crystals, unique axis is 'a' for groups 3-7, 'c' otherwise
- For 3D crystals, unique axis is always 'c'
If lattice generation fails due to volume constraints, the volume is incrementally
increased by 10% for up to 10 attempts.
When using a provided lattice, the lattice's periodic boundary conditions (PBC) are adjusted to match the crystal's PBC
"""
if lattice is not None:
# Use the provided lattice
self.lattice = lattice
self.volume = lattice.volume
# Make sure the custom lattice PBC axes are correct.
if lattice.PBC != self.PBC:
self.lattice.PBC = self.PBC
else:
# Determine the unique axis
if self.dim == 2:
unique_axis = "c" if self.number in range(3, 8) else "a"
elif self.dim == 1:
unique_axis = "a" if self.number in range(3, 8) else "c"
else:
unique_axis = "c"
# Generate a Lattice instance
good_lattice = False
for _cycle in range(10):
try:
self.lattice = Lattice(
self.group.lattice_type,
self.volume,
PBC=self.PBC,
unique_axis=unique_axis,
thickness=self.thickness,
area=self.area,
random_state=self.rng,
)
good_lattice = True
break
except VolumeError:
self.volume *= 1.1
warn(f"Warning: increase the volume by 1.1 times: {self.volume:.2f}")
if not good_lattice:
msg = f"Volume estimation {self.volume:.2f} is very bad with the given composition {self.numIons}"
raise RuntimeError(msg)
def set_crystal(self):
"""
The main code to generate a random atomic crystal.
If successful, `self.valid` is True
"""
self.numattempts = 0
if not self.has_freedom:
self.lattice_attempts = 5
self.coord_attempts = 5
else:
self.lattice_attempts = 40
self.coord_attempts = 10
# QZ: Maybe we no longer need this tag
# if not self.lattice.allow_volume_reset:
# self.lattice_attempts = 1
for cycle1 in range(self.lattice_attempts):
self.set_volume()
self.set_lattice(self.lattice0)
# print("VOLUME", cycle1, self.volume)
self.cycle1 = cycle1
for cycle2 in range(self.coord_attempts):
self.cycle2 = cycle2
output = self._set_coords()
if output:
self.atom_sites = output
break
if self.valid:
return
else:
self.lattice.reset_matrix()
return
def _set_coords(self):
"""
Generate coordinates for random crystal.
"""
wyks = []
cell = self.lattice.matrix
# generate coordinates for each ion type in turn
for numIon, specie in zip(self.numIons, self.species):
output = self._set_ion_wyckoffs(numIon, specie, cell, wyks)
if output is not None:
wyks.extend(output)
else:
# correct multiplicity not achieved exit and start over
return None
# If numIon_added correct for all specie return structure
self.valid = True
return wyks
def _set_ion_wyckoffs(self, numIon, specie, cell, wyks):
"""
Generate a set of wyckoff positions to accomodate a given number
of ions
Args:
numIon: Number of ions to accomodate
specie: Type of species being placed on wyckoff site
cellx: Matrix of lattice vectors
wyks: current wyckoff sites
Returns:
Sucess:
wyckoff_sites_tmp: list of wyckoff sites for valid sites
Failue:
None
"""
numIon_added = 0
tol = self.tol_matrix.get_tol(specie, specie)
wyckoff_sites_tmp = []
# Now we start to add the specie to the wyckoff position
sites_list = deepcopy(self.sites[specie]) # the list of Wyckoff site
if sites_list is not None:
wyckoff_attempts = max(len(sites_list) * 2, 10)
else:
# the minimum numattempts is to put all atoms to the general WPs
min_wyckoffs = int(numIon / len(self.group.wyckoffs_organized[0][0]))
wyckoff_attempts = max(2 * min_wyckoffs, 10)
cycle = 0
while cycle < wyckoff_attempts:
# Choose a random WP for given multiplicity: 2a, 2b
site = sites_list[0] if sites_list is not None and len(sites_list) > 0 else None
new_site = None
if type(site) is tuple: # site with coordinates
# print(site)
(index, xyz) = site
wp = self.group[index]
new_site = atom_site(wp, xyz, specie)
else:
if site is not None:
wp = self.group[site]
if self.use_asu:
xmin, xmax, ymin, ymax, zmin, zmax = self.group.get_ASU()
# Generate a random point based on (min, max) ranges
pt = self.rng.uniform([xmin, ymin, zmin], [xmax, ymax, zmax])
else:
pt = self.lattice.generate_point()
# avoid using the merge function
if len(wp.short_distances(pt, cell, tol)) > 0:
# print('bad pt', pt, wp.short_distances(pt, cell, tol))
cycle += 1
continue
# update pt
pt = wp.project(pt, cell, self.PBC)
# print('good', pt, tol, len(wp.short_distances(pt, cell, tol)))
else:
# generate wp
wp = choose_wyckoff(self.group, numIon - numIon_added, site, self.dim, self.rng)
if wp is not False:
# print(wp.letter)
# Generate a list of coords from ops
if self.use_asu:
xmin, xmax, ymin, ymax, zmin, zmax = self.group.get_ASU()
# Generate a random point based on (min, max) ranges
pt = self.rng.uniform([xmin, ymin, zmin], [xmax, ymax, zmax])
else:
pt = self.lattice.generate_point()
pt, wp, _ = wp.merge(pt, cell, tol, group=self.group)
# print('good pt', pt)
if wp is not False:
# For pure planar structure
if self.dim == 2 and self.thickness is not None and self.thickness < 0.1:
pt[-1] = 0.5
new_site = atom_site(wp, pt, specie)
# Check current WP against existing WP's
if self.check_wp(wyckoff_sites_tmp, wyks, cell, new_site, tol):
if sites_list is not None and len(sites_list) > 0:
sites_list.pop(0)
wyckoff_sites_tmp.append(new_site)
numIon_added += new_site.multiplicity
# Check if enough atoms have been added
if numIon_added == numIon:
return wyckoff_sites_tmp
cycle += 1
self.numattempts += 1
return None
def check_wp(self, wyckoff_sites_tmp, wyks, cell, new_site, tol):
# Check current WP against existing WP's
if new_site is None:
return False
return all(new_site.check_with_ws2(ws, cell, tol) for ws in wyckoff_sites_tmp + wyks)
def _check_consistency(self, site, numIon):
num = 0
for s in site:
if isinstance(s, dict):
for key in s:
num += int(key[:-1])
elif isinstance(s, tuple):
(letter, x, y, z) = s
num += int(letter[:-1])
else:
num += int(s[:-1])
if numIon == num:
return True
else:
diff = numIon - num
if diff > 0:
# check if compatible
compat, self.has_freedom = self.group.check_compatible([diff])
if compat:
return True
else:
msg = (
f"\nfrom numIons: {numIon:d}"
f"\nfrom Wyckoff list: {num:d}"
f"\nThe number is incompatible with composition: {site}"
)
raise ValueError(msg)
msg = (
f"\nfrom numIons: {numIon:d}"
f"\nfrom Wyckoff list: {num:d}"
f"\nThe requested number is greater than composition: {site}"
)
raise ValueError(msg)
================================================
FILE: pyxtal/database/HM_Full.csv
================================================
Hall,Spg_num,Spg_full,Symbol,P,P^-1,Permutation
1,1,1,P 1,"a,b,c","a,b,c",0
2,2,2,P -1,"a,b,c","a,b,c",0
3,3,3:b,P 1 2 1,"a,b,c","a,b,c",0
4,3,3:c,P 1 1 2,"c,a,b","b,c,a",1
5,3,3:a,P 2 1 1,"b,c,a","c,a,b",1
6,4,4:b,P 1 21 1,"a,b,c","a,b,c",0
7,4,4:c,P 1 1 21,"c,a,b","b,c,a",1
8,4,4:a,P 21 1 1,"b,c,a","c,a,b",1
9,5,5:b1,C 1 2 1,"a,b,c","a,b,c",0
10,5,5:b2,A 1 2 1,"c,-b,a","c,-b,a",0
11,5,5:b3,I 1 2 1,"c,b,-a-c","-a-c,b,a",0
12,5,5:c1,A 1 1 2,"c,a,b","b,c,a",1
13,5,5:c2,B 1 1 2,"a,c,-b","a,-c,b",1
14,5,5:c3,I 1 1 2,"-a-c,c,b","-a-b,c,b",1
15,5,5:a1,B 2 1 1,"b,c,a","c,a,b",1
16,5,5:a2,C 2 1 1,"-b,a,c","b,-a,c",1
17,5,5:a3,I 2 1 1,"b,-a-c,c","-b-c,a,c",1
18,6,6:b,P 1 m 1,"a,b,c","a,b,c",0
19,6,6:c,P 1 1 m,"c,a,b","b,c,a",1
20,6,6:a,P m 1 1,"b,c,a","c,a,b",1
21,7,7:b1,P 1 c 1,"a,b,c","a,b,c",0
22,7,7:b2,P 1 n 1,"-a-c,b,a","c,b,-a-c",0
23,7,7:b3,P 1 a 1,"c,-b,a","c,-b,a",0
24,7,7:c1,P 1 1 a,"c,a,b","b,c,a",1
25,7,7:c2,P 1 1 n,"a,-a-c,b","a,c,-a-b",1
26,7,7:c3,P 1 1 b,"a,c,-b","a,-c,b",1
27,7,7:a1,P b 1 1,"b,c,a","c,a,b",1
28,7,7:a2,P n 1 1,"b,a,-a-c","b,a,-b-c",1
29,7,7:a3,P c 1 1,"-b,a,c","b,-a,c",1
30,8,8:b1,C 1 m 1,"a,b,c","a,b,c",0
31,8,8:b2,A 1 m 1,"c,-b,a","c,-b,a",0
32,8,8:b3,I 1 m 1,"c,b,-a-c","-a-c,b,a",0
33,8,8:c1,A 1 1 m,"c,a,b","b,c,a",1
34,8,8:c2,B 1 1 m,"a,c,-b","a,-c,b",1
35,8,8:c3,I 1 1 m,"-a-c,c,b","-a-b,c,b",1
36,8,8:a1,B m 1 1,"b,c,a","c,a,b",1
37,8,8:a2,C m 1 1,"-b,a,c","b,-a,c",1
38,8,8:a3,I m 1 1,"b,-a-c,c","-b-c,a,c",1
39,9,9:b1,C 1 c 1,"a,b,c","a,b,c",0
40,9,9:b2,A 1 n 1,"-a-c,b,a","c,b,-a-c",0
41,9,9:b3,I 1 a 1,"c,b,-a-c","-a-c,b,a",0
42,9,9:-b1,A 1 a 1,"c,-b,a","c,-b,a",0
43,9,9:-b2,C 1 n 1,"a,-b,-a-c","a,-b,-a-c",0
44,9,9:-b3,I 1 c 1,"-a-c,-b,c","-a-c,-b,c",0
45,9,9:c1,A 1 1 a,"c,a,b","b,c,a",1
46,9,9:c2,B 1 1 n,"a,-a-c,b","a,c,-a-b",1
47,9,9:c3,I 1 1 b,"-a-c,c,b","-a-b,c,b",1
48,9,9:-c1,B 1 1 b,"a,c,-b","a,-c,b",1
49,9,9:-c2,A 1 1 n,"-a-c,a,-b","b,-c,-a-b",1
50,9,9:-c3,I 1 1 a,"c,-a-c,-b","-a-b,-c,a",1
51,9,9:a1,B b 1 1,"b,c,a","c,a,b",1
52,9,9:a2,C n 1 1,"b,a,-a-c","b,a,-b-c",1
53,9,9:a3,I c 1 1,"b,-a-c,c","-b-c,a,c",1
54,9,9:-a1,C c 1 1,"-b,a,c","b,-a,c",1
55,9,9:-a2,B n 1 1,"-b,-a-c,a","c,-a,-b-c",1
56,9,9:-a3,I b 1 1,"-b,c,-a-c","-b-c,-a,b",1
57,10,10:b,P 1 2/m 1,"a,b,c","a,b,c",0
58,10,10:c,P 1 1 2/m,"c,a,b","b,c,a",1
59,10,10:a,P 2/m 1 1,"b,c,a","c,a,b",1
60,11,11:b,P 1 21/m 1,"a,b,c","a,b,c",0
61,11,11:c,P 1 1 21/m,"c,a,b","b,c,a",1
62,11,11:a,P 21/m 1 1,"b,c,a","c,a,b",1
63,12,12:b1,C 1 2/m 1,"a,b,c","a,b,c",0
64,12,12:b2,A 1 2/m 1,"c,-b,a","c,-b,a",0
65,12,12:b3,I 1 2/m 1,"c,b,-a-c","-a-c,b,a",0
66,12,12:c1,A 1 1 2/m,"c,a,b","b,c,a",1
67,12,12:c2,B 1 1 2/m,"a,c,-b","a,-c,b",1
68,12,12:c3,I 1 1 2/m,"-a-c,c,b","-a-b,c,b",1
69,12,12:a1,B 2/m 1 1,"b,c,a","c,a,b",1
70,12,12:a2,C 2/m 1 1,"-b,a,c","b,-a,c",1
71,12,12:a3,I 2/m 1 1,"b,-a-c,c","-b-c,a,c",1
72,13,13:b1,P 1 2/c 1,"a,b,c","a,b,c",0
73,13,13:b2,P 1 2/n 1,"-a-c,b,a","c,b,-a-c",0
74,13,13:b3,P 1 2/a 1,"c,-b,a","c,-b,a",0
75,13,13:c1,P 1 1 2/a,"c,a,b","b,c,a",1
76,13,13:c2,P 1 1 2/n,"a,-a-c,b","a,c,-a-b",1
77,13,13:c3,P 1 1 2/b,"a,c,-b","a,-c,b",1
78,13,13:a1,P 2/b 1 1,"b,c,a","c,a,b",1
79,13,13:a2,P 2/n 1 1,"b,a,-a-c","b,a,-b-c",1
80,13,13:a3,P 2/c 1 1,"-b,a,c","b,-a,c",1
81,14,14:b1,P 1 21/c 1,"a,b,c","a,b,c",0
82,14,14:b2,P 1 21/n 1,"-a-c,b,a","c,b,-a-c",0
83,14,14:b3,P 1 21/a 1,"c,-b,a","c,-b,a",0
84,14,14:c1,P 1 1 21/a,"c,a,b","b,c,a",1
85,14,14:c2,P 1 1 21/n,"a,-a-c,b","a,c,-a-b",1
86,14,14:c3,P 1 1 21/b,"-a-c,c,b","-a-b,c,b",1
87,14,14:a1,P 21/b 1 1,"b,c,a","c,a,b",1
88,14,14:a2,P 21/n 1 1,"b,a,-a-c","b,a,-b-c",1
89,14,14:a3,P 21/c 1 1,"b,-a-c,c","-b-c,a,c",1
90,15,15:b1,C 1 2/c 1,"a,b,c","a,b,c",0
91,15,15:b2,A 1 2/n 1,"-a-c,b,a","c,b,-a-c",0
92,15,15:b3,I 1 2/a 1,"c,b,-a-c","-a-c,b,a",0
93,15,15:-b1,A 1 2/a 1,"c,-b,a","c,-b,a",0
94,15,15:-b2,C 1 2/n 1,"a,-b,-a-c","a,-b,-a-c",0
95,15,15:-b3,I 1 2/c 1,"-a-c,-b,c","-a-c,-b,c",0
96,15,15:c1,A 1 1 2/a,"c,a,b","b,c,a",1
97,15,15:c2,B 1 1 2/n,"a,-a-c,b","a,c,-a-b",1
98,15,15:c3,I 1 1 2/b,"-a-c,c,b","-a-b,c,b",1
99,15,15:-c1,B 1 1 2/b,"a,c,-b","a,-c,b",1
100,15,15:-c2,A 1 1 2/n,"-a-c,a,-b","b,-c,-a-b",1
101,15,15:-c3,I 1 1 2/a,"c,-a-c,-b","-a-b,-c,a",1
102,15,15:a1,B 2/b 1 1,"b,c,a","c,a,b",1
103,15,15:a2,C 2/n 1 1,"b,a,-a-c","b,a,-b-c",1
104,15,15:a3,I 2/c 1 1,"b,-a-c,c","-b-c,a,c",1
105,15,15:-a1,C 2/c 1 1,"-b,a,c","b,-a,c",1
106,15,15:-a2,B 2/n 1 1,"-b,-a-c,a","c,-a,-b-c",1
107,15,15:-a3,I 2/b 1 1,"-b,c,-a-c","-b-c,-a,b",1
108,16,16,P 2 2 2,"a,b,c","a,b,c",0
109,17,17,P 2 2 21,"a,b,c","a,b,c",0
110,17,17:cab,P 21 2 2,"c,a,b","b,c,a",1
111,17,17:bca,P 2 21 2,"b,c,a","c,a,b",1
112,18,18,P 21 21 2,"a,b,c","a,b,c",0
113,18,18:cab,P 2 21 21,"c,a,b","b,c,a",1
114,18,18:bca,P 21 2 21,"b,c,a","c,a,b",1
115,19,19,P 21 21 21,"a,b,c","a,b,c",0
116,20,20,C 2 2 21,"a,b,c","a,b,c",0
117,20,20:cab,A 21 2 2,"c,a,b","b,c,a",1
118,20,20:bca,B 2 21 2,"b,c,a","c,a,b",1
119,21,21,C 2 2 2,"a,b,c","a,b,c",0
120,21,21:cab,A 2 2 2,"c,a,b","b,c,a",1
121,21,21:bca,B 2 2 2,"b,c,a","c,a,b",1
122,22,22,F 2 2 2,"a,b,c","a,b,c",0
123,23,23,I 2 2 2,"a,b,c","a,b,c",0
124,24,24,I 21 21 21,"a,b,c","a,b,c",0
125,25,25,P m m 2,"a,b,c","a,b,c",0
126,25,25:cab,P 2 m m,"c,a,b","b,c,a",1
127,25,25:bca,P m 2 m,"b,c,a","c,a,b",1
128,26,26,P m c 21,"a,b,c","a,b,c",0
129,26,26:ba-c,P c m 21,"b,a,-c","b,a,-c",1
130,26,26:cab,P 21 m a,"c,a,b","b,c,a",1
131,26,26:-cba,P 21 a m,"-c,b,a","c,b,-a",1
132,26,26:bca,P b 21 m,"b,c,a","c,a,b",1
133,26,26:a-cb,P m 21 b,"a,-c,b","a,c,-b",1
134,27,27,P c c 2,"a,b,c","a,b,c",0
135,27,27:cab,P 2 a a,"c,a,b","b,c,a",1
136,27,27:bca,P b 2 b,"b,c,a","c,a,b",1
137,28,28,P m a 2,"a,b,c","a,b,c",0
138,28,28:ba-c,P b m 2,"b,a,-c","b,a,-c",1
139,28,28:cab,P 2 m b,"c,a,b","b,c,a",1
140,28,28:-cba,P 2 c m,"-c,b,a","c,b,-a",1
141,28,28:bca,P c 2 m,"b,c,a","c,a,b",1
142,28,28:a-cb,P m 2 a,"a,-c,b","a,c,-b",1
143,29,29,P c a 21,"a,b,c","a,b,c",0
144,29,29:ba-c,P b c 21,"b,a,-c","b,a,-c",1
145,29,29:cab,P 21 a b,"c,a,b","b,c,a",1
146,29,29:-cba,P 21 c a,"-c,b,a","c,b,-a",1
147,29,29:bca,P c 21 b,"b,c,a","c,a,b",1
148,29,29:a-cb,P b 21 a,"a,-c,b","a,c,-b",1
149,30,30,P n c 2,"a,b,c","a,b,c",0
150,30,30:ba-c,P c n 2,"b,a,-c","b,a,-c",1
151,30,30:cab,P 2 n a,"c,a,b","b,c,a",1
152,30,30:-cba,P 2 a n,"-c,b,a","c,b,-a",1
153,30,30:bca,P b 2 n,"b,c,a","c,a,b",1
154,30,30:a-cb,P n 2 b,"a,-c,b","a,c,-b",1
155,31,31,P m n 21,"a,b,c","a,b,c",0
156,31,31:ba-c,P n m 21,"b,a,-c","b,a,-c",1
157,31,31:cab,P 21 m n,"c,a,b","b,c,a",1
158,31,31:-cba,P 21 n m,"-c,b,a","c,b,-a",1
159,31,31:bca,P n 21 m,"b,c,a","c,a,b",1
160,31,31:a-cb,P m 21 n,"a,-c,b","a,c,-b",1
161,32,32,P b a 2,"a,b,c","a,b,c",0
162,32,32:cab,P 2 c b,"c,a,b","b,c,a",1
163,32,32:bca,P c 2 a,"b,c,a","c,a,b",1
164,33,33,P n a 21,"a,b,c","a,b,c",0
165,33,33:ba-c,P b n 21,"b,a,-c","b,a,-c",1
166,33,33:cab,P 21 n b,"c,a,b","b,c,a",1
167,33,33:-cba,P 21 c n,"-c,b,a","c,b,-a",1
168,33,33:bca,P c 21 n,"b,c,a","c,a,b",1
169,33,33:a-cb,P n 21 a,"a,-c,b","a,c,-b",1
170,34,34,P n n 2,"a,b,c","a,b,c",0
171,34,34:cab,P 2 n n,"c,a,b","b,c,a",1
172,34,34:bca,P n 2 n,"b,c,a","c,a,b",1
173,35,35,C m m 2,"a,b,c","a,b,c",0
174,35,35:cab,A 2 m m,"c,a,b","b,c,a",1
175,35,35:bca,B m 2 m,"b,c,a","c,a,b",1
176,36,36,C m c 21,"a,b,c","a,b,c",0
177,36,36:ba-c,C c m 21,"b,a,-c","b,a,-c",1
178,36,36:cab,A 21 m a,"c,a,b","b,c,a",1
179,36,36:-cba,A 21 a m,"-c,b,a","c,b,-a",1
180,36,36:bca ,B b 21 m,"b,c,a","c,a,b",1
181,36,36:a-cb,B m 21 b,"a,-c,b","a,c,-b",1
182,37,37,C c c 2,"a,b,c","a,b,c",0
183,37,37:cab,A 2 a a,"c,a,b","b,c,a",1
184,37,37:bca,B b 2 b,"b,c,a","c,a,b",1
185,38,38,A m m 2,"a,b,c","a,b,c",0
186,38,38:ba-c,B m m 2,"b,a,-c","b,a,-c",1
187,38,38:cab,B 2 m m,"c,a,b","b,c,a",1
188,38,38:-cba,C 2 m m,"-c,b,a","c,b,-a",1
189,38,38:bca,C m 2 m,"b,c,a","c,a,b",1
190,38,38:a-cb,A m 2 m,"a,-c,b","a,c,-b",1
191,39,39,A b m 2,"a,b,c","a,b,c",0
192,39,39:ba-c,B m a 2,"b,a,-c","b,a,-c",1
193,39,39:cab,B 2 c m,"c,a,b","b,c,a",1
194,39,39:-cba,C 2 m b,"-c,b,a","c,b,-a",1
195,39,39:bca,C m 2 a,"b,c,a","c,a,b",1
196,39,39:a-cb,A c 2 m,"a,-c,b","a,c,-b",1
197,40,40,A m a 2,"a,b,c","a,b,c",0
198,40,40:ba-c,B b m 2,"b,a,-c","b,a,-c",1
199,40,40:cab,B 2 m b,"c,a,b","b,c,a",1
200,40,40:-cba,C 2 c m,"-c,b,a","c,b,-a",1
201,40,40:bca,C c 2 m,"b,c,a","c,a,b",1
202,40,40:a-cb,A m 2 a,"a,-c,b","a,c,-b",1
203,41,41,A b a 2,"a,b,c","a,b,c",0
204,41,41:ba-c,B b a 2,"b,a,-c","b,a,-c",1
205,41,41:cab,B 2 c b,"c,a,b","b,c,a",1
206,41,41:-cba,C 2 c b,"-c,b,a","c,b,-a",1
207,41,41:bca,C c 2 a,"b,c,a","c,a,b",1
208,41,41:a-cb,A c 2 a,"a,-c,b","a,c,-b",1
209,42,42,F m m 2,"a,b,c","a,b,c",0
210,42,42:cab,F 2 m m,"c,a,b","b,c,a",1
211,42,42:bca,F m 2 m,"b,c,a","c,a,b",1
212,43,43,F d d 2,"a,b,c","a,b,c",0
213,43,43:cab,F 2 d d,"c,a,b","b,c,a",1
214,43,43:bca,F d 2 d,"b,c,a","c,a,b",1
215,44,44,I m m 2,"a,b,c","a,b,c",0
216,44,44:cab,I 2 m m,"c,a,b","b,c,a",1
217,44,44:bca,I m 2 m,"b,c,a","c,a,b",1
218,45,45,I b a 2,"a,b,c","a,b,c",0
219,45,45:cab,I 2 c b,"c,a,b","b,c,a",1
220,45,45:bca,I c 2 a,"b,c,a","c,a,b",1
221,46,46,I m a 2,"a,b,c","a,b,c",0
222,46,46:ba-c,I b m 2,"b,a,-c","b,a,-c",1
223,46,46:cab,I 2 m b,"c,a,b","b,c,a",1
224,46,46:-cba,I 2 c m,"-c,b,a","c,b,-a",1
225,46,46:bca ,I c 2 m,"b,c,a","c,a,b",1
226,46,46:a-cb,I m 2 a,"a,-c,b","a,c,-b",1
227,47,47,P m m m,"a,b,c","a,b,c",0
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283,59,59:2bca,P m n m:2,"b,c,a","c,a,b",1
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286,60,60:cab,P n c a,"c,a,b","b,c,a",1
287,60,60:-cba,P n a b,"-c,b,a","c,b,-a",1
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300,63,63:cab,A m m a,"c,a,b","b,c,a",1
301,63,63:-cba,A m a m,"-c,b,a","c,b,-a",1
302,63,63:bca,B b m m,"b,c,a","c,a,b",1
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313,66,66,C c c m,"a,b,c","a,b,c",0
314,66,66:cab,A m a a,"c,a,b","b,c,a",1
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316,67,67,C m m a,"a,b,c","a,b,c",0
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318,67,67:cab,A b m m,"c,a,b","b,c,a",1
319,67,67:-cba,A c m m,"-c,b,a","c,b,-a",1
320,67,67:bca,B m c m,"b,c,a","c,a,b",1
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322,68,68:1,C c c a:1,"a,b+1/4,c+1/4","a,b-1/4,c-1/4",0
323,68,68:2,C c c a:2,"a,b,c","a,b,c",0
324,68,68:1ba-c,C c c b:1,"b,a+1/4,-c+1/4","b,a-1/4,-c-1/4",1
325,68,68:2ba-c,C c c b:2,"b,a,-c","b,a,-c",1
326,68,68:1cab,A b a a:1,"c,a+1/4,b+1/4","b-1/4,c,a-1/4",1
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330,68,68:1bca,B b c b:1,"b,c+1/4,a+1/4","c-1/4,a-1/4,b",1
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333,68,68:2a-cb,B b a b:2,"a,-c,b","a,c,-b",1
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484,190,190,P -6 2 c,"a,b,c","a,b,c",0
485,191,191,P 6/m m m,"a,b,c","a,b,c",0
486,192,192,P 6/m c c,"a,b,c","a,b,c",0
487,193,193,P 63/m c m,"a,b,c","a,b,c",0
488,194,194,P 63/m m c,"a,b,c","a,b,c",0
489,195,195,P 2 3,"a,b,c","a,b,c",0
490,196,196,F 2 3,"a,b,c","a,b,c",0
491,197,197,I 2 3,"a,b,c","a,b,c",0
492,198,198,P 21 3,"a,b,c","a,b,c",0
493,199,199,I 21 3,"a,b,c","a,b,c",0
494,200,200,P m -3,"a,b,c","a,b,c",0
495,201,201:1,P n -3:1,"a-1/4,b-1/4,c-1/4","a+1/4,b+1/4,c+1/4",0
496,201,201:2,P n -3:2,"a,b,c","a,b,c",0
497,202,202,F m -3,"a,b,c","a,b,c",0
498,203,203:1,F d -3:1,"a-1/8,b-1/8,c-1/8","a+1/8,b+1/8,c+1/8",0
499,203,203:2,F d -3:2,"a,b,c","a,b,c",0
500,204,204,I m -3,"a,b,c","a,b,c",0
501,205,205,P a -3,"a,b,c","a,b,c",0
502,206,206,I a -3,"a,b,c","a,b,c",0
503,207,207,P 4 3 2,"a,b,c","a,b,c",0
504,208,208,P 42 3 2,"a,b,c","a,b,c",0
505,209,209,F 4 3 2,"a,b,c","a,b,c",0
506,210,210,F 41 3 2,"a,b,c","a,b,c",0
507,211,211,I 4 3 2,"a,b,c","a,b,c",0
508,212,212,P 43 3 2,"a,b,c","a,b,c",0
509,213,213,P 41 3 2,"a,b,c","a,b,c",0
510,214,214,I 41 3 2,"a,b,c","a,b,c",0
511,215,215,P -4 3 m,"a,b,c","a,b,c",0
512,216,216,F -4 3 m,"a,b,c","a,b,c",0
513,217,217,I -4 3 m,"a,b,c","a,b,c",0
514,218,218,P -4 3 n,"a,b,c","a,b,c",0
515,219,219,F -4 3 c,"a,b,c","a,b,c",0
516,220,220,I -4 3 d,"a,b,c","a,b,c",0
517,221,221,P m -3 m,"a,b,c","a,b,c",0
518,222,222:1,P n -3 n:1,"a-1/4,b-1/4,c-1/4","a+1/4,b+1/4,c+1/4",0
519,222,222:2,P n -3 n:2,"a,b,c","a,b,c",0
520,223,223,P m -3 n,"a,b,c","a,b,c",0
521,224,224:1,P n -3 m:1,"a-1/4,b-1/4,c-1/4","a+1/4,b+1/4,c+1/4",0
522,224,224:2,P n -3 m:2,"a,b,c","a,b,c",0
523,225,225,F m -3 m,"a,b,c","a,b,c",0
524,226,226,F m -3 c,"a,b,c","a,b,c",0
525,227,227:1,F d -3 m:1,"a-1/8,b-1/8,c-1/8","a+1/8,b+1/8,c+1/8",0
526,227,227:2,F d -3 m:2,"a,b,c","a,b,c",0
527,228,228:1,F d -3 c:1,"a-3/8,b-3/8,c-3/8","a+3/8,b+3/8,c+3/8",0
528,228,228:2,F d -3 c:2,"a,b,c","a,b,c",0
529,229,229,I m -3 m,"a,b,c","a,b,c",0
530,230,230,I a -3 d,"a,b,c","a,b,c",0
================================================
FILE: pyxtal/database/__init__.py
================================================
================================================
FILE: pyxtal/database/asymmetric_unit.txt
================================================
1 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1
2 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1
3 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/2
4 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/2
5 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
6 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
7 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
8 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
9 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
10 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
11 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
12 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
13 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/2
14 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
15 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
16 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
17 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
18 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
19 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
20 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
21 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
22 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
23 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
24 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
25 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
26 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
27 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
28 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1
29 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1
30 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/2
31 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
32 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
33 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
34 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
35 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
36 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
37 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
38 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
39 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
40 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
41 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
42 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
43 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
44 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
45 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
46 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/2
47 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
48 : 0 ≤ x ≤ 1/4 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
49 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
50 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/2
51 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
52 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/2
53 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/4
54 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
55 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
56 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/2
57 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/4
58 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
59 : 0 ≤ x ≤ 1/4 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
60 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
61 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
62 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
63 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
64 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
65 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
66 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
67 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/2
68 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/2
69 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/2
70 : 0 ≤ x ≤ 1/8 ; −1/8 ≤ y ≤ 1/8 ; 0 ≤ z ≤ 1
71 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
72 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
73 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
74 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
75 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
76 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
77 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
78 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
79 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
80 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/4
81 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
82 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
83 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
84 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
85 : −1/4 ≤ x ≤ 1/4 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/2
86 : −1/4 ≤ x ≤ 1/4 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/2
87 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
88 : 0 ≤ x ≤ 1/4 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1
89 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
90 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
91 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/8
92 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/8
93 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/4
94 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
95 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/8
96 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/8
97 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
98 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/8
99 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
100 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
101 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
102 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
103 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
104 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
105 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
106 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
107 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
108 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
109 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
110 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
111 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
112 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
113 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
114 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
115 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
116 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/4
117 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
118 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/4
119 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
120 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
121 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
122 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/8
123 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
124 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
125 : −1/4 ≤ x ≤ 1/4 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/2
126 : −1/4 ≤ x ≤ 1/4 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/4
127 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
128 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
129 : −1/4 ≤ x ≤ 1/4 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/2
130 : −1/4 ≤ x ≤ 1/4 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/4
131 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
132 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
133 : −1/4 ≤ x ≤ 1/4 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/4
134 : −1/4 ≤ x ≤ 1/4 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/2
135 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
136 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
137 : −1/4 ≤ x ≤ 1/4 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/4
138 : −1/4 ≤ x ≤ 1/4 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/2
139 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
140 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
141 : 0 ≤ x ≤ 1/2 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/8
142 : 0 ≤ x ≤ 1/2 ; −1/4 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/8
143 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1
144 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/3
145 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/3
146 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/3
147 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/2
148 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/6
149 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/2
150 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/2
151 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/6
152 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/6
153 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/6
154 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/6
155 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/6
156 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1
157 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
158 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/2
159 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/2
160 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/3
161 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/6
162 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
163 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/4
164 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/3 ; 0 ≤ z ≤ 1
165 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/4
166 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/6
167 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/12
168 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1
169 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/6
170 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/6
171 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/3
172 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/3
173 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/2
174 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/2
175 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
176 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/4
177 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
178 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/12
179 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/12
180 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/6
181 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/6
182 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2/3 ; 0 ≤ z ≤ 1/4
183 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/3 ; 0 ≤ z ≤ 1
184 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
185 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
186 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/3 ; 0 ≤ z ≤ 1
187 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2 3 ; 0 ≤ z ≤ 1/2
188 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2 3 ; 0 ≤ z ≤ 1/4
189 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
190 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2 3 ; 0 ≤ z ≤ 1/4
191 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/3 ; 0 ≤ z ≤ 1/2
192 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
193 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
194 : 0 ≤ x ≤ 2/3 ; 0 ≤ y ≤ 2 3 ; 0 ≤ z ≤ 1/4
195 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1 ; 0 ≤ z ≤ 1/2
196 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; −1/4 ≤ z ≤ 1/4
197 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
198 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; −1/2 ≤ z ≤ 1/2
199 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
200 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
201 : −1/4 ≤ x ≤ 3/4 ; −1/4 ≤ y ≤ 1/4 ; −1/4 ≤ z ≤ 1/4
202 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
203 : −1/8 ≤ x ≤ 3/8 ; −1/8 ≤ y ≤ 1/8 ; −3/8 ≤ z ≤ 1/8
204 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
205 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
206 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
207 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
208 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; −1/4 ≤ z ≤ 1/4
209 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/4 ; −1/4 ≤ z ≤ 1/4
210 : 0 ≤ x ≤ 1/2 ; −1/8 ≤ y ≤ 1/8 ; −1/8 ≤ z ≤ 1/8
211 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
212 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 3 4 ; −1/2 ≤ z ≤ 1/4
213 : −1/4 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 3 4 ; 0 ≤ z ≤ 1/2
214 : −3/8 ≤ x ≤ 1/8 ; −1/8 ≤ y ≤ 1/8 ; −1/8 ≤ z ≤ 3/8
215 : 0 ≤ x ≤ 1 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
216 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/4 ; −1/4 ≤ z ≤ 1/4
217 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
218 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
219 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/4 ; −1/4 ≤ z ≤ 1/4
220 : 1/4 ≤ x ≤ 1/2 ; 1/4 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
221 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/2
222 : 1/4 ≤ x ≤ 3/4 ; 1/4 ≤ y ≤ 3 4 ; 1/4 ≤ z ≤ 3/4
223 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
224 : 1/4 ≤ x ≤ 3 4 ; 1/4 ≤ y ≤ 3 4 ; 0 ≤ z ≤ 1/2
225 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/4
226 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/4 ; 0 ≤ z ≤ 1/4
227 : −1/8 ≤ x ≤ 3/8 ; −1/8 ≤ y ≤ 0 ; −1/4 ≤ z ≤ 0
228 : −1/8 ≤ x ≤ 3/8 ; −1/8 ≤ y ≤ 0 ; −1/4 ≤ z ≤ 0
229 : 0 ≤ x ≤ 1/2 ; 0 ≤ y ≤ 1/2 ; 0 ≤ z ≤ 1/4
230 : −1/8 ≤ x ≤ 1/8 ; −1/8 ≤ y ≤ 1/8 ; 0 ≤ z ≤ 1/4
================================================
FILE: pyxtal/database/atomic_scattering_params.json
================================================
{"Ru": [[4.358, 27.881], [3.298, 5.179], [1.323, 0.594], [0, 0]], "Re": [[5.695, 28.968], [4.74, 5.156], [2.064, 0.575], [0, 0]], "Ra": [[6.215, 28.382], [5.17, 5.002], [2.316, 0.562], [0, 0]], "Rb": [[4.776, 140.782], [3.859, 18.991], [2.234, 3.701], [0.868, 0.419]], "Rn": [[4.078, 38.406], [4.978, 11.02], [3.096, 2.355], [1.326, 0.299]], "Rh": [[4.431, 27.911], [3.343, 5.153], [1.345, 0.592], [0, 0]], "Be": [[1.25, 60.804], [1.334, 18.591], [0.36, 3.653], [0.106, 0.416]], "Ba": [[7.821, 117.657], [6.004, 18.778], [3.28, 3.263], [1.103, 0.376]], "Bi": [[3.841, 50.261], [4.679, 11.999], [3.192, 2.56], [1.363, 0.318]], "Bk": [[6.502, 28.375], [5.478, 4.975], [2.51, 0.561], [0, 0]], "Br": [[2.166, 33.899], [2.904, 10.497], [1.395, 2.041], [0.589, 0.307]], "H": [[0.202, 30.868], [0.244, 8.544], [0.082, 1.273], [0, 0]], "D": [[0.202, 30.868], [0.244, 8.544], [0.082, 1.273], [0, 0]], "P": [[1.888, 44.876], [2.469, 13.538], [0.805, 2.642], [0.32, 0.361]], "Os": [[5.75, 28.933], [4.773, 5.139], [2.079, 0.573], [0, 0]], "Ge": [[2.447, 55.893], [2.702, 14.393], [1.616, 2.446], [0.601, 0.342]], "Gd": [[5.225, 29.158], [4.314, 5.259], [1.827, 0.586], [0, 0]], "Ga": [[2.321, 65.602], [2.486, 15.458], [1.688, 2.581], [0.599, 0.351]], "Pr": [[5.085, 28.588], [4.043, 5.143], [1.684, 0.581], [0, 0]], "Pt": [[5.803, 29.016], [4.87, 5.15], [2.127, 0.572], [0, 0]], "Pu": [[6.415, 28.836], [5.419, 5.022], [2.449, 0.561], [0, 0]], "C": [[0.731, 36.995], [1.195, 11.297], [0.456, 2.814], [0.125, 0.346]], "Pb": [[3.51, 52.914], [4.552, 11.884], [3.154, 2.571], [1.359, 0.321]], "Pa": [[6.306, 28.688], [5.303, 5.026], [2.386, 0.561], [0, 0]], "Pd": [[4.436, 28.67], [3.454, 5.269], [1.383, 0.595], [0, 0]], "Cd": [[2.574, 55.675], [3.259, 11.838], [2.547, 2.784], [0.838, 0.322]], "Po": [[6.07, 28.075], [4.997, 4.999], [2.232, 0.563], [0, 0]], "Pm": [[5.201, 28.079], [4.094, 5.081], [1.719, 0.576], [0, 0]], "Ho": [[5.376, 28.773], [4.403, 5.174], [1.884, 0.582], [0, 0]], "Hf": [[5.588, 29.001], [4.619, 5.164], [1.997, 0.579], [0, 0]], "Hg": [[2.682, 42.822], [4.241, 9.856], [2.755, 2.295], [1.27, 0.307]], "He": [[0.091, 18.183], [0.181, 6.212], [0.11, 1.803], [0.036, 0.284]], "Mg": [[2.268, 73.67], [1.803, 20.175], [0.839, 3.013], [0.289, 0.405]], "K": [[3.951, 137.075], [2.545, 22.402], [1.98, 4.532], [0.482, 0.434]], "Mn": [[2.747, 67.786], [2.456, 15.674], [1.792, 3.0], [0.498, 0.357]], "O": [[0.455, 23.78], [0.917, 7.622], [0.472, 2.144], [0.138, 0.296]], "S": [[1.659, 36.65], [2.386, 11.488], [0.79, 2.469], [0.321, 0.34]], "W": [[5.709, 28.782], [4.677, 5.084], [2.019, 0.572], [0, 0]], "Zn": [[1.942, 54.162], [1.95, 12.518], [1.619, 2.416], [0.543, 0.33]], "Eu": [[6.267, 100.298], [4.844, 16.066], [3.202, 2.98], [1.2, 0.367]], "Zr": [[4.105, 28.492], [3.144, 5.277], [1.229, 0.601], [0, 0]], "Er": [[5.436, 28.655], [4.437, 5.117], [1.891, 0.577], [0, 0]], "Ni": [[2.21, 58.727], [2.134, 13.553], [1.689, 2.609], [0.524, 0.339]], "Na": [[2.241, 108.004], [1.333, 24.505], [0.907, 3.391], [0.286, 0.435]], "Nb": [[4.237, 27.415], [3.105, 5.074], [1.234, 0.593], [0, 0]], "Nd": [[5.151, 28.304], [4.075, 5.073], [1.683, 0.571], [0, 0]], "Ne": [[0.303, 17.64], [0.72, 5.86], [0.475, 1.762], [0.153, 0.266]], "Np": [[6.323, 29.142], [5.414, 5.096], [2.453, 0.568], [0, 0]], "Fr": [[6.201, 28.2], [5.121, 4.954], [2.275, 0.556], [0, 0]], "Fe": [[2.544, 64.424], [2.343, 14.88], [1.759, 2.854], [0.506, 0.35]], "B": [[0.945, 46.444], [1.312, 14.178], [0.419, 3.223], [0.116, 0.377]], "F": [[0.387, 20.239], [0.811, 6.609], [0.475, 1.931], [0.146, 0.279]], "Sr": [[5.848, 104.972], [4.003, 19.367], [2.342, 3.737], [0.88, 0.414]], "N": [[0.572, 28.847], [1.043, 9.054], [0.465, 2.421], [0.131, 0.317]], "Kr": [[2.034, 29.999], [2.927, 9.598], [1.342, 1.952], [0.589, 0.299]], "Si": [[2.129, 57.775], [2.533, 16.476], [0.835, 2.88], [0.322, 0.386]], "Sn": [[3.45, 59.104], [3.735, 14.179], [2.118, 2.855], [0.877, 0.327]], "Sm": [[5.255, 28.016], [4.113, 5.037], [1.743, 0.577], [0, 0]], "V": [[3.245, 76.379], [2.698, 17.726], [1.86, 3.363], [0.486, 0.374]], "Sc": [[3.966, 88.96], [2.917, 20.606], [1.925, 3.856], [0.48, 0.399]], "Sb": [[3.564, 50.487], [3.844, 13.316], [2.687, 2.691], [0.864, 0.316]], "Se": [[2.298, 38.83], [2.854, 11.536], [1.456, 2.146], [0.59, 0.316]], "Co": [[2.367, 61.431], [2.236, 14.18], [1.724, 2.725], [0.515, 0.344]], "Cm": [[6.46, 28.396], [5.469, 4.97], [2.471, 0.554], [0, 0]], "Cl": [[1.452, 30.935], [2.292, 9.98], [0.787, 2.234], [0.322, 0.323]], "Ca": [[4.47, 99.523], [2.971, 22.696], [1.97, 4.195], [0.482, 0.417]], "Cf": [[6.548, 28.461], [5.526, 4.965], [2.52, 0.557], [0, 0]], "Ce": [[5.007, 28.283], [3.98, 5.183], [1.678, 0.589], [0, 0]], "Xe": [[3.366, 35.509], [4.147, 11.117], [2.443, 2.294], [0.829, 0.289]], "Tm": [[5.441, 29.149], [4.51, 5.264], [1.956, 0.59], [0, 0]], "Cs": [[6.062, 155.837], [5.986, 19.695], [3.303, 3.335], [1.096, 0.379]], "Cr": [[2.307, 78.405], [2.334, 15.785], [1.823, 3.157], [0.49, 0.364]], "Cu": [[1.579, 62.94], [1.82, 12.453], [1.658, 2.504], [0.532, 0.333]], "La": [[4.94, 28.716], [3.968, 5.245], [1.663, 0.594], [0, 0]], "Li": [[1.611, 107.638], [1.246, 30.48], [0.326, 4.533], [0.099, 0.495]], "Tl": [[5.932, 29.086], [4.972, 5.126], [2.195, 0.572], [0, 0]], "Lu": [[5.553, 28.907], [4.58, 5.16], [1.969, 0.577], [0, 0]], "Th": [[6.264, 28.651], [5.263, 5.03], [2.367, 0.563], [0, 0]], "Ti": [[3.565, 81.982], [2.818, 19.049], [1.893, 3.59], [0.483, 0.386]], "Te": [[4.785, 27.999], [3.688, 5.083], [1.5, 0.581], [0, 0]], "Tb": [[5.272, 29.046], [4.347, 5.226], [1.844, 0.585], [0, 0]], "Tc": [[4.318, 28.246], [3.27, 5.148], [1.287, 0.59], [0, 0]], "Ta": [[5.659, 28.807], [4.63, 5.114], [2.014, 0.578], [0, 0]], "Yb": [[5.529, 28.927], [4.533, 5.144], [1.945, 0.578], [0, 0]], "Dy": [[5.332, 28.888], [4.37, 5.198], [1.863, 0.581], [0, 0]], "I": [[3.473, 39.441], [4.06, 11.816], [2.522, 2.415], [0.84, 0.298]], "U": [[6.767, 85.951], [6.729, 15.642], [4.014, 2.936], [1.561, 0.335]], "Y": [[4.129, 27.548], [3.012, 5.088], [1.179, 0.591], [0, 0]], "Ac": [[6.278, 28.323], [5.195, 4.949], [2.321, 0.557], [0, 0]], "Ag": [[2.036, 61.497], [3.272, 11.824], [2.511, 2.846], [0.837, 0.327]], "Ir": [[5.754, 29.159], [4.851, 5.152], [2.096, 0.57], [0, 0]], "Am": [[6.378, 29.156], [5.495, 5.102], [2.495, 0.565], [0, 0]], "Al": [[2.276, 72.322], [2.428, 19.773], [0.858, 3.08], [0.317, 0.408]], "As": [[2.399, 45.718], [2.79, 12.817], [1.529, 2.28], [0.594, 0.328]], "Ar": [[1.274, 26.682], [2.19, 8.813], [0.793, 2.219], [0.326, 0.307]], "Au": [[2.388, 42.866], [4.226, 9.743], [2.689, 2.264], [1.255, 0.307]], "At": [[6.133, 28.047], [5.031, 4.957], [2.239, 0.558], [0, 0]], "In": [[3.153, 66.649], [3.557, 14.449], [2.818, 2.976], [0.884, 0.335]], "Mo": [[3.12, 72.464], [3.906, 14.642], [2.361, 3.237], [0.85, 0.366]]}
================================================
FILE: pyxtal/database/bonds.json
================================================
{
"C-C": 1.89,
"C-H": 1.32,
"C-O": 1.60,
"C-N": 1.80,
"C-S": 2.00,
"C-P": 1.95,
"C-Si": 2.00,
"C-F": 1.45,
"C-Cl": 1.90,
"C-Br": 2.10,
"C-I": 2.30,
"H-C": 1.32,
"H-H": 0.80,
"H-O": 1.15,
"H-N": 1.22,
"H-S": 1.70,
"H-P": 1.50,
"H-Si": 1.50,
"H-F": 0.90,
"H-Cl": 1.40,
"H-Br": 1.60,
"H-I": 1.80,
"O-C": 1.60,
"O-H": 1.15,
"O-O": 1.50,
"O-N": 1.55,
"O-S": 2.00,
"O-P": 1.90,
"O-Si": 2.00,
"O-F": 1.40,
"O-Cl": 1.80,
"O-Br": 2.00,
"O-I": 2.30,
"N-C": 1.80,
"N-H": 1.22,
"N-O": 1.55,
"N-N": 1.56,
"N-S": 2.05,
"N-P": 1.95,
"N-Si": 1.95,
"N-F": 1.35,
"N-Cl": 1.8,
"N-Br": 1.98,
"N-I": 2.17,
"S-C": 2.00,
"S-H": 1.79,
"S-O": 2.00,
"S-N": 2.05,
"S-S": 2.5,
"S-P": 2.32,
"S-Si": 2.36,
"S-F": 1.82,
"S-Cl": 2.27,
"S-Br": 2.45,
"S-I": 2.64,
"P-C": 1.95,
"P-H": 1.50,
"P-O": 1.90,
"P-N": 1.95,
"P-S": 2.32,
"P-P": 2.64,
"P-Si": 2.18,
"P-F": 1.64,
"P-Cl": 2.09,
"P-Br": 2.27,
"P-I": 2.46,
"Si-C": 2.00,
"Si-H": 1.50,
"Si-O": 2.00,
"Si-N": 1.95,
"Si-S": 2.36,
"Si-P": 2.18,
"Si-Si": 2.22,
"Si-F": 1.68,
"Si-Cl": 2.13,
"Si-Br": 2.31,
"Si-I": 2.5,
"F-C": 1.45,
"F-H": 0.90,
"F-O": 1.40,
"F-N": 1.35,
"F-S": 1.82,
"F-P": 1.64,
"F-Si": 1.68,
"F-F": 1.14,
"F-Cl": 1.59,
"F-Br": 1.77,
"F-I": 1.96,
"Cl-C": 1.90,
"Cl-H": 1.40,
"Cl-O": 1.80,
"Cl-N": 1.8,
"Cl-S": 2.27,
"Cl-P": 2.09,
"Cl-Si": 2.13,
"Cl-F": 1.59,
"Cl-Cl": 2.04,
"Cl-Br": 2.22,
"Cl-I": 2.41,
"Br-C": 2.10,
"Br-H": 1.60,
"Br-O": 2.00,
"Br-N": 1.98,
"Br-S": 2.45,
"Br-P": 2.27,
"Br-Si": 2.31,
"Br-F": 1.77,
"Br-Cl": 2.22,
"Br-Br": 2.4,
"Br-I": 2.59,
"I-C": 2.30,
"I-H": 1.80,
"I-O": 2.30,
"I-N": 2.17,
"I-S": 2.64,
"I-P": 2.46,
"I-Si": 2.5,
"I-F": 1.96,
"I-Cl": 2.41,
"I-Br": 2.59,
"I-I": 2.78
}
================================================
FILE: pyxtal/database/bug.json
================================================
{"lattice": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[3.7328477709688332, 2.297987170935623e-15, -18.578844019121945], [0.0, 10.91431, 6.683087403200974e-16], [0.0, 0.0, 31.6721927]]}, "sites": [{"stype":0, "position": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [0.36000000000000004, 0.7499999999999999, 0.6743055555555555]}, "number": 7, "dim": 3, "index": 0, "diag": false, "molecule": "56\nH20 C34 S2\nC -11.009483 -0.737370 -0.038227\nC -10.021613 -1.714264 -0.131663\nC -8.672620 -1.349421 -0.111438\nC -8.287972 -0.003033 0.003548\nC -9.300638 0.966214 0.097292\nC -10.649999 0.603056 0.076049\nC -6.867176 0.380268 0.025048\nC -5.853777 -0.591815 -0.032613\nC -4.490536 -0.245608 -0.012694\nC -3.493215 -1.233553 -0.073729\nC -2.132461 -0.862299 -0.051684\nC -1.757357 0.476221 0.029515\nC -2.768201 1.466188 0.089755\nC -4.127520 1.110275 0.068263\nC -5.132532 2.085863 0.126147\nC -6.482735 1.724755 0.104003\nC -0.326030 0.597732 0.036543\nC 0.326050 -0.597611 -0.036395\nS -0.786250 -1.937463 -0.117569\nC 1.757377 -0.476238 -0.029396\nC 2.132480 0.862366 0.051748\nS 0.786269 1.937530 0.117633\nC 3.493234 1.233620 0.073793\nC 4.490556 0.245592 0.012813\nC 5.853795 0.591827 0.032594\nC 6.867094 -0.380256 -0.025066\nC 6.482654 -1.724827 -0.103966\nC 5.132552 -2.085880 -0.126028\nC 4.127539 -1.110346 -0.068228\nC 2.768222 -1.466150 -0.089552\nC 8.287991 0.002961 -0.003512\nC 8.757048 1.085929 -0.765752\nC 10.106043 1.450363 -0.746158\nC 11.009495 0.737515 0.037889\nC 10.565477 -0.339134 0.801343\nC 9.216236 -0.703008 0.779696\nH -12.058647 -1.020422 -0.054237\nH -10.298390 -2.761748 -0.217653\nH -7.916686 -2.129695 -0.174091\nH -9.041658 2.020211 0.175926\nH -11.418359 1.368512 0.146187\nH -6.135845 -1.641521 -0.106693\nH -3.761715 -2.285481 -0.138027\nH -2.478693 2.512981 0.152849\nH -4.874321 3.140616 0.192072\nH -7.237382 2.506842 0.161825\nH 3.761835 2.285410 0.138061\nH 6.135863 1.641533 0.106673\nH 7.237301 -2.506914 -0.161788\nH 4.874241 -3.140633 -0.191951\nH 2.478714 -2.512943 -0.152647\nH 8.070017 1.649213 -1.394256\nH 10.449584 2.289226 -1.345819\nH 12.058540 1.020698 0.053969\nH 11.267178 -0.895917 1.416898\nH 8.888379 -1.540431 1.392429", "orientation": {"matrix": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]]}, "degrees": 2, "axis": null}, "lattice": {"@module": "numpy", "@class": "array", "dtype": "float64", "data": [[3.7328477709688332, 2.297987170935623e-15, -18.578844019121945], [0.0, 10.91431, 6.683087403200974e-16], [0.0, 0.0, 31.6721927]]}, "lattice_type": "monoclinic", "rotors": [-29.216653408097358, -150.54493701647982]}], "group": 7, "molecular": true, "numIons": null, "numMols": [2], "factor": 1.0, "PBC": [1, 1, 1], "formula": "[C1=CC=C(C=C1)C2=CC3=CC4=C(C=C3C=C2)C5=C(S4)C6=C(S5)C=C7C=C(C=CC7=C6)C8=CC=CC=C8]2", "source": "1D rep.", "dim": 3, "valid": true}
================================================
FILE: pyxtal/database/cifs/0-G62.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 0.3.7)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Pnma'
_symmetry_Int_Tables_number 62
_symmetry_cell_setting orthorhombic
_cell_length_a 11.607547
_cell_length_b 8.052585
_cell_length_c 5.800998
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 542.223685
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z'
4 'x+1/2, -y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x+1/2, y, -z+1/2'
7 'x, -y+1/2, z'
8 '-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg 4 0.379722 0.250000 0.755670 1
Pb Pb 8 0.145331 0.005299 0.791265 1
W W 4 0.116607 0.250000 0.253990 1
O O 8 0.133893 0.008343 0.229133 1
O O 4 0.001323 0.250000 0.014990 1
O O 4 0.010262 0.250000 0.495392 1
O O 4 0.235503 0.250000 0.977400 1
O O 4 0.251460 0.250000 0.462642 1
#END
================================================
FILE: pyxtal/database/cifs/1-G59.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 0.3.7)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Pmmn'
_symmetry_Int_Tables_number 59
_symmetry_cell_setting orthorhombic
_cell_length_a 8.052585
_cell_length_b 5.800998
_cell_length_c 5.803773
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 271.111843
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y+1/2, z'
3 '-x, y+1/2, -z'
4 'x+1/2, -y, -z'
5 '-x, -y, -z'
6 'x+1/2, y+1/2, -z'
7 'x, -y+1/2, z'
8 '-x+1/2, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg 2 0.250000 0.250000 0.259444 1
W W 2 0.250000 0.750000 0.733214 1
Pb Pb 4 0.494701 0.250000 0.790662 1
O O 4 0.250000 0.968468 0.502646 1
O O 4 0.250000 0.006058 0.971006 1
O O 4 0.991657 0.250000 0.232214 1
#END
================================================
FILE: pyxtal/database/cifs/191.vasp
================================================
C
1.0000000000000000
2.5297212763435866 0.0000000000000000 0.0000000000000000
-1.2648606381717933 2.1908028898075398 0.0000000000000000
0.0000000000000000 0.0000000000000000 2.1141589999999999
C
2
Direct
0.3333333333333333 0.6666666666666666 0.5000000000000000
0.6666666666666666 0.3333333333333333 0.5000000000000000
================================================
FILE: pyxtal/database/cifs/2-G71.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 0.3.9)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Immm'
_symmetry_Int_Tables_number 71
_symmetry_cell_setting orthorhombic
_cell_length_a 5.803773
_cell_length_b 8.052585
_cell_length_c 5.800998
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 271.111843
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, -z'
4 'x, -y, -z'
5 '-x, -y, -z'
6 'x, y, -z'
7 'x, -y, z'
8 '-x, y, z'
9 'x+1/2, y+1/2, z+1/2'
10 '-x+1/2, -y+1/2, z+1/2'
11 '-x+1/2, y+1/2, -z+1/2'
12 'x+1/2, -y+1/2, -z+1/2'
13 '-x+1/2, -y+1/2, -z+1/2'
14 'x+1/2, y+1/2, -z+1/2'
15 'x+1/2, -y+1/2, z+1/2'
16 '-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg 2 0.000000 0.000000 0.000000 1
W W 2 0.500000 0.000000 0.500000 1
Pb Pb 4 0.000000 0.744701 0.500000 1
O O 4 0.000000 0.741657 0.000000 1
O O 8 0.756798 0.000000 0.718468 1
#END
================================================
FILE: pyxtal/database/cifs/3-G139.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 0.3.7)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'I4/mmm'
_symmetry_Int_Tables_number 139
_symmetry_cell_setting tetragonal
_cell_length_a 5.802386
_cell_length_b 5.802386
_cell_length_c 8.052585
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 271.111858
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-y, x, z'
4 'y, -x, z'
5 '-x, y, -z'
6 'x, -y, -z'
7 'y, x, -z'
8 '-y, -x, -z'
9 '-x, -y, -z'
10 'x, y, -z'
11 'y, -x, -z'
12 '-y, x, -z'
13 'x, -y, z'
14 '-x, y, z'
15 '-y, -x, z'
16 'y, x, z'
17 'x+1/2, y+1/2, z+1/2'
18 '-x+1/2, -y+1/2, z+1/2'
19 '-y+1/2, x+1/2, z+1/2'
20 'y+1/2, -x+1/2, z+1/2'
21 '-x+1/2, y+1/2, -z+1/2'
22 'x+1/2, -y+1/2, -z+1/2'
23 'y+1/2, x+1/2, -z+1/2'
24 '-y+1/2, -x+1/2, -z+1/2'
25 '-x+1/2, -y+1/2, -z+1/2'
26 'x+1/2, y+1/2, -z+1/2'
27 'y+1/2, -x+1/2, -z+1/2'
28 '-y+1/2, x+1/2, -z+1/2'
29 'x+1/2, -y+1/2, z+1/2'
30 '-x+1/2, y+1/2, z+1/2'
31 '-y+1/2, -x+1/2, z+1/2'
32 'y+1/2, x+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg 2 0.000000 0.000000 0.000000 1
W W 2 0.000000 0.000000 0.500000 1
Pb Pb 4 0.000000 0.500000 0.250000 1
O O 4 0.000000 0.000000 0.741657 1
O O 8 0.737633 0.737633 0.000000 1
#END
================================================
FILE: pyxtal/database/cifs/4-G225.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 0.3.7)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Fm-3m'
_symmetry_Int_Tables_number 225
_symmetry_cell_setting cubic
_cell_length_a 8.154737
_cell_length_b 8.154737
_cell_length_c 8.154737
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 542.287804
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, -z'
4 'x, -y, -z'
5 'z, x, y'
6 'z, -x, -y'
7 '-z, -x, y'
8 '-z, x, -y'
9 'y, z, x'
10 '-y, z, -x'
11 'y, -z, -x'
12 '-y, -z, x'
13 'y, x, -z'
14 '-y, -x, -z'
15 'y, -x, z'
16 '-y, x, z'
17 'x, z, -y'
18 '-x, z, y'
19 '-x, -z, -y'
20 'x, -z, y'
21 'z, y, -x'
22 'z, -y, x'
23 '-z, y, x'
24 '-z, -y, -x'
25 '-x, -y, -z'
26 'x, y, -z'
27 'x, -y, z'
28 '-x, y, z'
29 '-z, -x, -y'
30 '-z, x, y'
31 'z, x, -y'
32 'z, -x, y'
33 '-y, -z, -x'
34 'y, -z, x'
35 '-y, z, x'
36 'y, z, -x'
37 '-y, -x, z'
38 'y, x, z'
39 '-y, x, -z'
40 'y, -x, -z'
41 '-x, -z, y'
42 'x, -z, -y'
43 'x, z, y'
44 '-x, z, -y'
45 '-z, -y, x'
46 '-z, y, -x'
47 'z, -y, -x'
48 'z, y, x'
49 'x, y+1/2, z+1/2'
50 '-x, -y+1/2, z+1/2'
51 '-x, y+1/2, -z+1/2'
52 'x, -y+1/2, -z+1/2'
53 'z, x+1/2, y+1/2'
54 'z, -x+1/2, -y+1/2'
55 '-z, -x+1/2, y+1/2'
56 '-z, x+1/2, -y+1/2'
57 'y, z+1/2, x+1/2'
58 '-y, z+1/2, -x+1/2'
59 'y, -z+1/2, -x+1/2'
60 '-y, -z+1/2, x+1/2'
61 'y, x+1/2, -z+1/2'
62 '-y, -x+1/2, -z+1/2'
63 'y, -x+1/2, z+1/2'
64 '-y, x+1/2, z+1/2'
65 'x, z+1/2, -y+1/2'
66 '-x, z+1/2, y+1/2'
67 '-x, -z+1/2, -y+1/2'
68 'x, -z+1/2, y+1/2'
69 'z, y+1/2, -x+1/2'
70 'z, -y+1/2, x+1/2'
71 '-z, y+1/2, x+1/2'
72 '-z, -y+1/2, -x+1/2'
73 '-x, -y+1/2, -z+1/2'
74 'x, y+1/2, -z+1/2'
75 'x, -y+1/2, z+1/2'
76 '-x, y+1/2, z+1/2'
77 '-z, -x+1/2, -y+1/2'
78 '-z, x+1/2, y+1/2'
79 'z, x+1/2, -y+1/2'
80 'z, -x+1/2, y+1/2'
81 '-y, -z+1/2, -x+1/2'
82 'y, -z+1/2, x+1/2'
83 '-y, z+1/2, x+1/2'
84 'y, z+1/2, -x+1/2'
85 '-y, -x+1/2, z+1/2'
86 'y, x+1/2, z+1/2'
87 '-y, x+1/2, -z+1/2'
88 'y, -x+1/2, -z+1/2'
89 '-x, -z+1/2, y+1/2'
90 'x, -z+1/2, -y+1/2'
91 'x, z+1/2, y+1/2'
92 '-x, z+1/2, -y+1/2'
93 '-z, -y+1/2, x+1/2'
94 '-z, y+1/2, -x+1/2'
95 'z, -y+1/2, -x+1/2'
96 'z, y+1/2, x+1/2'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, z+1/2'
99 '-x+1/2, y, -z+1/2'
100 'x+1/2, -y, -z+1/2'
101 'z+1/2, x, y+1/2'
102 'z+1/2, -x, -y+1/2'
103 '-z+1/2, -x, y+1/2'
104 '-z+1/2, x, -y+1/2'
105 'y+1/2, z, x+1/2'
106 '-y+1/2, z, -x+1/2'
107 'y+1/2, -z, -x+1/2'
108 '-y+1/2, -z, x+1/2'
109 'y+1/2, x, -z+1/2'
110 '-y+1/2, -x, -z+1/2'
111 'y+1/2, -x, z+1/2'
112 '-y+1/2, x, z+1/2'
113 'x+1/2, z, -y+1/2'
114 '-x+1/2, z, y+1/2'
115 '-x+1/2, -z, -y+1/2'
116 'x+1/2, -z, y+1/2'
117 'z+1/2, y, -x+1/2'
118 'z+1/2, -y, x+1/2'
119 '-z+1/2, y, x+1/2'
120 '-z+1/2, -y, -x+1/2'
121 '-x+1/2, -y, -z+1/2'
122 'x+1/2, y, -z+1/2'
123 'x+1/2, -y, z+1/2'
124 '-x+1/2, y, z+1/2'
125 '-z+1/2, -x, -y+1/2'
126 '-z+1/2, x, y+1/2'
127 'z+1/2, x, -y+1/2'
128 'z+1/2, -x, y+1/2'
129 '-y+1/2, -z, -x+1/2'
130 'y+1/2, -z, x+1/2'
131 '-y+1/2, z, x+1/2'
132 'y+1/2, z, -x+1/2'
133 '-y+1/2, -x, z+1/2'
134 'y+1/2, x, z+1/2'
135 '-y+1/2, x, -z+1/2'
136 'y+1/2, -x, -z+1/2'
137 '-x+1/2, -z, y+1/2'
138 'x+1/2, -z, -y+1/2'
139 'x+1/2, z, y+1/2'
140 '-x+1/2, z, -y+1/2'
141 '-z+1/2, -y, x+1/2'
142 '-z+1/2, y, -x+1/2'
143 'z+1/2, -y, -x+1/2'
144 'z+1/2, y, x+1/2'
145 'x+1/2, y+1/2, z'
146 '-x+1/2, -y+1/2, z'
147 '-x+1/2, y+1/2, -z'
148 'x+1/2, -y+1/2, -z'
149 'z+1/2, x+1/2, y'
150 'z+1/2, -x+1/2, -y'
151 '-z+1/2, -x+1/2, y'
152 '-z+1/2, x+1/2, -y'
153 'y+1/2, z+1/2, x'
154 '-y+1/2, z+1/2, -x'
155 'y+1/2, -z+1/2, -x'
156 '-y+1/2, -z+1/2, x'
157 'y+1/2, x+1/2, -z'
158 '-y+1/2, -x+1/2, -z'
159 'y+1/2, -x+1/2, z'
160 '-y+1/2, x+1/2, z'
161 'x+1/2, z+1/2, -y'
162 '-x+1/2, z+1/2, y'
163 '-x+1/2, -z+1/2, -y'
164 'x+1/2, -z+1/2, y'
165 'z+1/2, y+1/2, -x'
166 'z+1/2, -y+1/2, x'
167 '-z+1/2, y+1/2, x'
168 '-z+1/2, -y+1/2, -x'
169 '-x+1/2, -y+1/2, -z'
170 'x+1/2, y+1/2, -z'
171 'x+1/2, -y+1/2, z'
172 '-x+1/2, y+1/2, z'
173 '-z+1/2, -x+1/2, -y'
174 '-z+1/2, x+1/2, y'
175 'z+1/2, x+1/2, -y'
176 'z+1/2, -x+1/2, y'
177 '-y+1/2, -z+1/2, -x'
178 'y+1/2, -z+1/2, x'
179 '-y+1/2, z+1/2, x'
180 'y+1/2, z+1/2, -x'
181 '-y+1/2, -x+1/2, z'
182 'y+1/2, x+1/2, z'
183 '-y+1/2, x+1/2, -z'
184 'y+1/2, -x+1/2, -z'
185 '-x+1/2, -z+1/2, y'
186 'x+1/2, -z+1/2, -y'
187 'x+1/2, z+1/2, y'
188 '-x+1/2, z+1/2, -y'
189 '-z+1/2, -y+1/2, x'
190 '-z+1/2, y+1/2, -x'
191 'z+1/2, -y+1/2, -x'
192 'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg 4 0.000000 0.000000 0.000000 1
W W 4 0.500000 0.500000 0.500000 1
Pb Pb 8 0.250000 0.250000 0.250000 1
O O 24 0.737633 0.000000 0.000000 1
#END
================================================
FILE: pyxtal/database/cifs/ACBNZA01.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_ACBNZA01
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1100480'
_database_code_CSD ACBNZA01
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/p29810000233 1981
_audit_creation_method 'Created from the CSD'
_audit_update_record
;
2021-05-20 downloaded from the CCDC.
;
_database_code_NBS 530274
_chemical_formula_moiety 'C9 H10 N2 O2'
_chemical_name_systematic o-Acetamidobenzamide
_chemical_absolute_configuration unk
_diffrn_ambient_temperature 295
_exptl_crystal_density_diffrn 1.34525
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.04
_refine_ls_wR_factor_gt 0.04
_diffrn_radiation_probe x-ray
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a 7.807(2)
_cell_length_b 9.039(3)
_cell_length_c 12.706(3)
_cell_angle_alpha 90
_cell_angle_beta 101.12(2)
_cell_angle_gamma 90
_cell_volume 879.796
_cell_formula_units_Z 4
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.30640 0.45440 0.06550
O2 O 0.45420 0.44520 0.32870
N1 N 0.49220 0.64630 0.09710
N2 N 0.46900 0.69330 0.32790
C1 C 0.29190 0.71430 0.27310
C2 C 0.23330 0.65510 0.17210
C3 C 0.06020 0.67370 0.12480
C4 C -0.05150 0.75310 0.17440
C5 C 0.00970 0.81400 0.27300
C6 C 0.18060 0.79450 0.32350
C7 C 0.34790 0.57580 0.10840
C8 C 0.53900 0.55890 0.35360
C9 C 0.72320 0.55700 0.41330
H1 H 0.57200 0.60500 0.05200
H2 H 0.51800 0.73400 0.12000
H3 H 0.02400 0.63900 0.05800
H4 H -0.17200 0.76600 0.14200
H5 H -0.05800 0.85900 0.30500
H6 H 0.22600 0.83400 0.39200
H7 H 0.52200 0.77100 0.35000
H8 H 0.77600 0.64700 0.42600
H9 H 0.79000 0.50900 0.36500
H10 H 0.74100 0.48200 0.46500
#END
================================================
FILE: pyxtal/database/cifs/AXOSOW01.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_expt_XII
_audit_block_doi 10.5517/cc108d0p
_database_code_depnum_ccdc_archive 'CCDC 931581'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1107/S0108768109004066 2009
_audit_update_record
;
2013-03-29 deposited with the CCDC. 2021-05-12 downloaded from the CCDC.
;
_audit_creation_date 06-12-18
_audit_creation_method CRYSTALS_ver_12.83
_chemical_compound_source 'Aldrich '
_exptl_crystal_recrystallization_method
;
Laser-assisted zone refinement at 178 K.
;
_oxford_structure_analysis_title 'acrolein in Pbca'
_chemical_name_systematic ?
_chemical_melting_point ?
_cell_length_a 6.970(3)
_cell_length_b 9.514(5)
_cell_length_c 9.752(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 646.7(5)
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'P b c a '
_symmetry_space_group_name_Hall '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z
x+1/2,-y+1/2,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
_cell_formula_units_Z 8
# Given Formula = C3 H4 O1
# Dc = 1.15 Fooo = 240.00 Mu = 0.86 M = 56.06
# Found Formula = C3 H4 O1
# Dc = 1.15 FOOO = 240.00 Mu = 0.86 M = 56.06
_chemical_formula_sum 'C3 H4 O1'
_chemical_formula_moiety 'C3 H4 O1'
_chemical_formula_weight 56.06
_cell_measurement_reflns_used 950
_cell_measurement_theta_min 4
_cell_measurement_theta_max 23.5
_cell_measurement_temperature 150
_exptl_crystal_description cylinder
_exptl_crystal_colour colourless
_exptl_crystal_size_min 0.43
_exptl_crystal_size_mid 0.43
_exptl_crystal_size_max 2.00
_exptl_crystal_density_diffrn 1.152
_exptl_crystal_density_meas ?
# Non-dispersive F(000):
_exptl_crystal_F_000 240
_exptl_absorpt_coefficient_mu 0.086
# Sheldrick geometric approximatio 0.96 0.96
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details Sadabs
_exptl_absorpt_correction_T_min 0.79
_exptl_absorpt_correction_T_max 0.96
_diffrn_measurement_device_type 'Bruker SMART'
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_method \w
# If a reference occurs more than once, delete the author
# and date from subsequent references.
_computing_data_collection 'SMART (Siemens, 1993)'
_computing_data_reduction 'SAINT (Siemens ,1995)'
_computing_cell_refinement 'SAINT (Siemens ,1995)'
_computing_structure_solution 'SHELXS 86 (Sheldrick, 1986)'
_computing_structure_refinement 'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material 'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics 'CAMERON (Watkin et al., 1996)'
_diffrn_standards_interval_time ?
_diffrn_standards_interval_count ?
_diffrn_standards_number 0
_diffrn_standards_decay_% ?
_diffrn_ambient_temperature 150
_diffrn_reflns_number 2237
_reflns_number_total 570
_diffrn_reflns_av_R_equivalents 0.029
# Number of reflections with Friedels Law is 570
# Number of reflections without Friedels Law is 0
# Theoretical number of reflections is about 571
_diffrn_reflns_theta_min 4.179
_diffrn_reflns_theta_max 25.024
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full 25.024
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min -8
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_k_min -11
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 11
_reflns_limit_h_min 0
_reflns_limit_h_max 8
_reflns_limit_k_min 0
_reflns_limit_k_max 11
_reflns_limit_l_min 0
_reflns_limit_l_max 11
_oxford_diffrn_Wilson_B_factor 0.00
_oxford_diffrn_Wilson_scale 0.00
_atom_sites_solution_primary direct #heavy,direct,difmap,geom
# _atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens difmap
_refine_diff_density_min -0.13
_refine_diff_density_max 0.13
_refine_ls_number_reflns 570
_refine_ls_number_restraints 4
_refine_ls_number_parameters 50
#_refine_ls_R_factor_ref 0.0570
_refine_ls_wR_factor_ref 0.1195
_refine_ls_goodness_of_fit_ref 1.4022
#_reflns_number_all 570
_refine_ls_R_factor_all 0.0570
_refine_ls_wR_factor_all 0.1195
# No actual I/u(I) cutoff was used for refinement. The
# threshold below is used for "_gt" information ONLY:
_reflns_threshold_expression I>2.0\s(I)
_reflns_number_gt 490
_refine_ls_R_factor_gt 0.0447
_refine_ls_wR_factor_gt 0.0996
_refine_ls_shift/su_max 0.013560
# choose from: rm (reference molecule of known chirality),
# ad (anomolous dispersion - Flack), rmad (rm and ad),
# syn (from synthesis), unk (unknown) or . (not applicable).
_chemical_absolute_configuration .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_hydrogen_treatment 'restrained refall'
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
Method= Modified Sheldrick
w=1/[\s^2^(F^2^) + ( 0.02P)^2^ + 0.00P]
,where P=(max(Fo^2^,0) + 2Fc^2^)/3
;
# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3
# Replace last . with number of unfound hydrogen atomsattached to an atom.
# ..._refinement_flags_...
# . no refinement constraints S special position constraint on site
# G rigid group refinement of site R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond) P partial occupancy constraint
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
C1 C 0.8803(3) 0.2131(2) 0.4800(2) 0.0535 1.0000 Uani D . . . . .
C2 C 0.9203(3) 0.1717(2) 0.3568(2) 0.0464 1.0000 Uani D . . . . .
C3 C 0.8581(3) 0.0378(2) 0.3071(2) 0.0505 1.0000 Uani D . . . . .
O4 O 0.8889(2) -0.00711(14) 0.19511(17) 0.0666 1.0000 Uani . . . . . .
H5 H 0.785(3) -0.0142(19) 0.3756(17) 0.068(4) 1.0000 Uiso D . . . . .
H11 H 0.807(3) 0.1547(18) 0.5407(17) 0.068(4) 1.0000 Uiso D . . . . .
H12 H 0.924(3) 0.3025(14) 0.516(2) 0.068(4) 1.0000 Uiso D . . . . .
H2 H 0.989(3) 0.2300(18) 0.2936(16) 0.068(4) 1.0000 Uiso D . . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0516(13) 0.0568(14) 0.0521(13) 0.0022(11) -0.0020(9) 0.0067(10)
C2 0.0470(11) 0.0439(11) 0.0484(12) 0.0043(9) -0.0005(9) -0.0021(9)
C3 0.0436(12) 0.0455(11) 0.0623(16) 0.0032(10) -0.0080(11) 0.0023(10)
O4 0.0734(12) 0.0573(11) 0.0690(13) -0.0164(8) -0.0069(9) 0.0042(8)
_refine_ls_extinction_method None
_oxford_refine_ls_scale 0.12307(14)
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 . C2 . 1.295(3) yes
C1 . H11 . 0.960(9) no
C1 . H12 . 0.968(9) no
C2 . C3 . 1.430(3) yes
C2 . H2 . 0.958(9) no
C3 . O4 . 1.192(2) yes
C3 . H5 . 0.975(9) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . C1 . H11 . 120.7(13) no
C2 . C1 . H12 . 122.4(13) no
H11 . C1 . H12 . 116.9(18) no
C1 . C2 . C3 . 121.4(2) yes
C1 . C2 . H2 . 121.9(12) no
C3 . C2 . H2 . 116.7(12) no
C2 . C3 . O4 . 125.1(2) yes
C2 . C3 . H5 . 112.2(13) no
O4 . C3 . H5 . 122.7(13) no
================================================
FILE: pyxtal/database/cifs/Al2SiO5_mp-4753_symmetrized.cif
================================================
# generated using pymatgen
data_Al2SiO5
_symmetry_space_group_name_H-M Pnnm
_cell_length_a 7.87578500
_cell_length_b 7.97942000
_cell_length_c 5.61389800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 58
_chemical_formula_structural Al2SiO5
_chemical_formula_sum 'Al8 Si4 O20'
_cell_volume 352.80090817
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, -y, z'
4 'x, y, -z'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al0 4 0.00000000 0.00000000 0.24176400 1
Al Al1 4 0.12942900 0.63918100 0.00000000 1
Si Si2 4 0.24575200 0.25224100 0.00000000 1
O O3 8 0.23075400 0.13422900 0.23971600 1
O O4 4 0.07587800 0.86359200 0.50000000 1
O O5 4 0.07596900 0.86286100 0.00000000 1
O O6 4 0.10253200 0.40066200 0.00000000 1
================================================
FILE: pyxtal/database/cifs/BTO-Amm2.cif
================================================
# generated using pymatgen
data_BaTiO3
_symmetry_space_group_name_H-M Amm2
_cell_length_a 3.98753100
_cell_length_b 5.80560800
_cell_length_c 5.85529200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 38
_chemical_formula_structural BaTiO3
_chemical_formula_sum 'Ba2 Ti2 O6'
_cell_volume 135.55025498
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, z'
4 'x, -y, z'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x, y+1/2, z+1/2'
8 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba0 2 0.00000000 0.00000000 0.99252100 1
Ti Ti1 2 0.50000000 0.00000000 0.47548600 1
O O2 4 0.50000000 0.24129950 0.26831250 1
O O3 2 0.00000000 0.00000000 0.51546800 1
================================================
FILE: pyxtal/database/cifs/BTO.cif
================================================
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_chemical_name_common 'New structure'
_cell_length_a 3.999900
_cell_length_b 3.999900
_cell_length_c 4.020000
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 64.316787
_space_group_name_H-M_alt 'P 4 m m'
_space_group_IT_number 99
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Ba 1.0 0.000000 0.000000 0.000000 Biso 1.000000 Ba
Ti 1.0 0.500000 0.500000 0.420000 Biso 1.000000 Ti
O 1.0 0.500000 0.500000 0.030000 Biso 1.000000 O
O 1.0 0.500000 0.000000 0.580000 Biso 1.000000 O
================================================
FILE: pyxtal/database/cifs/FAU.cif
================================================
data_FAU
#**************************************************************************
#
# CIF taken from the IZA-SC Database of Zeolite Structures
# Ch. Baerlocher and L.B. McCusker
# Database of Zeolite Structures: http://www.iza-structure.org/databases/
#
# The atom coordinates and the cell parameters were optimized with DLS76
# assuming a pure SiO2 composition.
#
#**************************************************************************
_cell_length_a 24.3450(0)
_cell_length_b 24.3450(0)
_cell_length_c 24.3450(0)
_cell_angle_alpha 90.0000(0)
_cell_angle_beta 90.0000(0)
_cell_angle_gamma 90.0000(0)
_symmetry_space_group_name_H-M 'F d 3 m'
_symmetry_Int_Tables_number 227
_space_group.IT_coordinate_system_code '2'
_symmetry_cell_setting cubic
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'+x,1/2+y,1/2+z'
'1/2+x,1/2+y,+z'
'1/2+x,+y,1/2+z'
'+z,+x,+y'
'+z,1/2+x,1/2+y'
'1/2+z,1/2+x,+y'
'1/2+z,+x,1/2+y'
'+y,+z,+x'
'+y,1/2+z,1/2+x'
'1/2+y,1/2+z,+x'
'1/2+y,+z,1/2+x'
'-x,1/4+y,1/4+z'
'-x,3/4+y,3/4+z'
'1/2-x,3/4+y,1/4+z'
'1/2-x,1/4+y,3/4+z'
'-z,1/4+x,1/4+y'
'-z,3/4+x,3/4+y'
'1/2-z,3/4+x,1/4+y'
'1/2-z,1/4+x,3/4+y'
'-y,1/4+z,1/4+x'
'-y,3/4+z,3/4+x'
'1/2-y,3/4+z,1/4+x'
'1/2-y,1/4+z,3/4+x'
'1/4+x,-y,1/4+z'
'1/4+x,1/2-y,3/4+z'
'3/4+x,1/2-y,1/4+z'
'3/4+x,-y,3/4+z'
'1/4+z,-x,1/4+y'
'1/4+z,1/2-x,3/4+y'
'3/4+z,1/2-x,1/4+y'
'3/4+z,-x,3/4+y'
'1/4+y,-z,1/4+x'
'1/4+y,1/2-z,3/4+x'
'3/4+y,1/2-z,1/4+x'
'3/4+y,-z,3/4+x'
'1/4-x,3/4-y,1/2+z'
'1/4-x,1/4-y,+z'
'3/4-x,1/4-y,1/2+z'
'3/4-x,3/4-y,+z'
'1/4-z,3/4-x,1/2+y'
'1/4-z,1/4-x,+y'
'3/4-z,1/4-x,1/2+y'
'3/4-z,3/4-x,+y'
'1/4-y,3/4-z,1/2+x'
'1/4-y,1/4-z,+x'
'3/4-y,1/4-z,1/2+x'
'3/4-y,3/4-z,+x'
'+y,+x,+z'
'+y,1/2+x,1/2+z'
'1/2+y,1/2+x,+z'
'1/2+y,+x,1/2+z'
'+x,+z,+y'
'+x,1/2+z,1/2+y'
'1/2+x,1/2+z,+y'
'1/2+x,+z,1/2+y'
'+z,+y,+x'
'+z,1/2+y,1/2+x'
'1/2+z,1/2+y,+x'
'1/2+z,+y,1/2+x'
'1/4+y,-x,1/4+z'
'1/4+y,1/2-x,3/4+z'
'3/4+y,1/2-x,1/4+z'
'3/4+y,-x,3/4+z'
'1/4+x,-z,1/4+y'
'1/4+x,1/2-z,3/4+y'
'3/4+x,1/2-z,1/4+y'
'3/4+x,-z,3/4+y'
'1/4+z,-y,1/4+x'
'1/4+z,1/2-y,3/4+x'
'3/4+z,1/2-y,1/4+x'
'3/4+z,-y,3/4+x'
'-y,1/4+x,1/4+z'
'-y,3/4+x,3/4+z'
'1/2-y,3/4+x,1/4+z'
'1/2-y,1/4+x,3/4+z'
'-x,1/4+z,1/4+y'
'-x,3/4+z,3/4+y'
'1/2-x,3/4+z,1/4+y'
'1/2-x,1/4+z,3/4+y'
'-z,1/4+y,1/4+x'
'-z,3/4+y,3/4+x'
'1/2-z,3/4+y,1/4+x'
'1/2-z,1/4+y,3/4+x'
'3/4-y,1/4-x,1/2+z'
'3/4-y,3/4-x,+z'
'1/4-y,3/4-x,1/2+z'
'1/4-y,1/4-x,+z'
'3/4-x,1/4-z,1/2+y'
'3/4-x,3/4-z,+y'
'1/4-x,3/4-z,1/2+y'
'1/4-x,1/4-z,+y'
'3/4-z,1/4-y,1/2+x'
'3/4-z,3/4-y,+x'
'1/4-z,3/4-y,1/2+x'
'1/4-z,1/4-y,+x'
'-x,-y,-z'
'-x,1/2-y,1/2-z'
'1/2-x,1/2-y,-z'
'1/2-x,-y,1/2-z'
'-z,-x,-y'
'-z,1/2-x,1/2-y'
'1/2-z,1/2-x,-y'
'1/2-z,-x,1/2-y'
'-y,-z,-x'
'-y,1/2-z,1/2-x'
'1/2-y,1/2-z,-x'
'1/2-y,-z,1/2-x'
'+x,3/4-y,3/4-z'
'+x,1/4-y,1/4-z'
'1/2+x,1/4-y,3/4-z'
'1/2+x,3/4-y,1/4-z'
'+z,3/4-x,3/4-y'
'+z,1/4-x,1/4-y'
'1/2+z,1/4-x,3/4-y'
'1/2+z,3/4-x,1/4-y'
'+y,3/4-z,3/4-x'
'+y,1/4-z,1/4-x'
'1/2+y,1/4-z,3/4-x'
'1/2+y,3/4-z,1/4-x'
'3/4-x,+y,3/4-z'
'3/4-x,1/2+y,1/4-z'
'1/4-x,1/2+y,3/4-z'
'1/4-x,+y,1/4-z'
'3/4-z,+x,3/4-y'
'3/4-z,1/2+x,1/4-y'
'1/4-z,1/2+x,3/4-y'
'1/4-z,+x,1/4-y'
'3/4-y,+z,3/4-x'
'3/4-y,1/2+z,1/4-x'
'1/4-y,1/2+z,3/4-x'
'1/4-y,+z,1/4-x'
'3/4+x,1/4+y,1/2-z'
'3/4+x,3/4+y,-z'
'1/4+x,3/4+y,1/2-z'
'1/4+x,1/4+y,-z'
'3/4+z,1/4+x,1/2-y'
'3/4+z,3/4+x,-y'
'1/4+z,3/4+x,1/2-y'
'1/4+z,1/4+x,-y'
'3/4+y,1/4+z,1/2-x'
'3/4+y,3/4+z,-x'
'1/4+y,3/4+z,1/2-x'
'1/4+y,1/4+z,-x'
'-y,-x,-z'
'-y,1/2-x,1/2-z'
'1/2-y,1/2-x,-z'
'1/2-y,-x,1/2-z'
'-x,-z,-y'
'-x,1/2-z,1/2-y'
'1/2-x,1/2-z,-y'
'1/2-x,-z,1/2-y'
'-z,-y,-x'
'-z,1/2-y,1/2-x'
'1/2-z,1/2-y,-x'
'1/2-z,-y,1/2-x'
'3/4-y,+x,3/4-z'
'3/4-y,1/2+x,1/4-z'
'1/4-y,1/2+x,3/4-z'
'1/4-y,+x,1/4-z'
'3/4-x,+z,3/4-y'
'3/4-x,1/2+z,1/4-y'
'1/4-x,1/2+z,3/4-y'
'1/4-x,+z,1/4-y'
'3/4-z,+y,3/4-x'
'3/4-z,1/2+y,1/4-x'
'1/4-z,1/2+y,3/4-x'
'1/4-z,+y,1/4-x'
'+y,3/4-x,3/4-z'
'+y,1/4-x,1/4-z'
'1/2+y,1/4-x,3/4-z'
'1/2+y,3/4-x,1/4-z'
'+x,3/4-z,3/4-y'
'+x,1/4-z,1/4-y'
'1/2+x,1/4-z,3/4-y'
'1/2+x,3/4-z,1/4-y'
'+z,3/4-y,3/4-x'
'+z,1/4-y,1/4-x'
'1/2+z,1/4-y,3/4-x'
'1/2+z,3/4-y,1/4-x'
'1/4+y,3/4+x,1/2-z'
'1/4+y,1/4+x,-z'
'3/4+y,1/4+x,1/2-z'
'3/4+y,3/4+x,-z'
'1/4+x,3/4+z,1/2-y'
'1/4+x,1/4+z,-y'
'3/4+x,1/4+z,1/2-y'
'3/4+x,3/4+z,-y'
'1/4+z,3/4+y,1/2-x'
'1/4+z,1/4+y,-x'
'3/4+z,1/4+y,1/2-x'
'3/4+z,3/4+y,-x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
O1 O 0.8958 0.1042 0.0000
O2 O 0.9669 0.0762 0.0762
O3 O 0.9966 0.1429 0.9966
O4 O 0.9283 0.1770 0.0730
T1 Si 0.9469 0.1251 0.0364
================================================
FILE: pyxtal/database/cifs/Fd3.cif
================================================
data_global
_chemical_name_mineral 'Northupite'
loop_
_publ_author_name
'Dal Negro A'
'Giuseppetti G'
'Tadini C'
_journal_name_full 'Tschermaks Mineralogische und Petrographische Mitteilungen'
_journal_volume 22
_journal_year 1975
_journal_page_first 158
_journal_page_last 163
_publ_section_title
;
Refinement of the crystal structure of northupite: Na3Mg(CO3)2Cl
;
_database_code_amcsd 0015654
_chemical_compound_source 'Searles Lake, California, USA'
_chemical_formula_sum 'Na3 Mg C2 O6 Cl'
_chemical_formula_sum ''
_cell_length_a 14.069
_cell_length_b 14.069
_cell_length_c 14.069
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 2784.772
_exptl_crystal_density_diffrn 2.373
_symmetry_space_group_name_H-M 'F d 3'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'x,1/2+y,1/2+z'
'1/2+x,y,1/2+z'
'1/2+x,1/2+y,z'
'1/4+z,1/4+x,-y'
'1/4+z,3/4+x,1/2-y'
'3/4+z,1/4+x,1/2-y'
'3/4+z,3/4+x,-y'
'1/4+z,-x,1/4+y'
'1/4+z,1/2-x,3/4+y'
'3/4+z,-x,3/4+y'
'3/4+z,1/2-x,1/4+y'
'-z,1/4+x,1/4+y'
'-z,3/4+x,3/4+y'
'1/2-z,1/4+x,3/4+y'
'1/2-z,3/4+x,1/4+y'
'-z,-x,-y'
'-z,1/2-x,1/2-y'
'1/2-z,-x,1/2-y'
'1/2-z,1/2-x,-y'
'y,3/4-z,3/4-x'
'y,1/4-z,1/4-x'
'1/2+y,3/4-z,1/4-x'
'1/2+y,1/4-z,3/4-x'
'3/4-y,3/4-z,x'
'3/4-y,1/4-z,1/2+x'
'1/4-y,3/4-z,1/2+x'
'1/4-y,1/4-z,x'
'3/4-y,z,3/4-x'
'3/4-y,1/2+z,1/4-x'
'1/4-y,z,1/4-x'
'1/4-y,1/2+z,3/4-x'
'y,z,x'
'y,1/2+z,1/2+x'
'1/2+y,z,1/2+x'
'1/2+y,1/2+z,x'
'1/4+x,-y,1/4+z'
'1/4+x,1/2-y,3/4+z'
'3/4+x,-y,3/4+z'
'3/4+x,1/2-y,1/4+z'
'-x,1/4+y,1/4+z'
'-x,3/4+y,3/4+z'
'1/2-x,1/4+y,3/4+z'
'1/2-x,3/4+y,1/4+z'
'1/4+x,1/4+y,-z'
'1/4+x,3/4+y,1/2-z'
'3/4+x,1/4+y,1/2-z'
'3/4+x,3/4+y,-z'
'-x,-y,-z'
'-x,1/2-y,1/2-z'
'1/2-x,-y,1/2-z'
'1/2-x,1/2-y,-z'
'3/4-z,3/4-x,y'
'3/4-z,1/4-x,1/2+y'
'1/4-z,3/4-x,1/2+y'
'1/4-z,1/4-x,y'
'3/4-z,x,3/4-y'
'3/4-z,1/2+x,1/4-y'
'1/4-z,x,1/4-y'
'1/4-z,1/2+x,3/4-y'
'z,3/4-x,3/4-y'
'z,1/4-x,1/4-y'
'1/2+z,3/4-x,1/4-y'
'1/2+z,1/4-x,3/4-y'
'z,x,y'
'z,1/2+x,1/2+y'
'1/2+z,x,1/2+y'
'1/2+z,1/2+x,y'
'-y,1/4+z,1/4+x'
'-y,3/4+z,3/4+x'
'1/2-y,1/4+z,3/4+x'
'1/2-y,3/4+z,1/4+x'
'1/4+y,1/4+z,-x'
'1/4+y,3/4+z,1/2-x'
'3/4+y,1/4+z,1/2-x'
'3/4+y,3/4+z,-x'
'1/4+y,-z,1/4+x'
'1/4+y,1/2-z,3/4+x'
'3/4+y,-z,3/4+x'
'3/4+y,1/2-z,1/4+x'
'-y,-z,-x'
'-y,1/2-z,1/2-x'
'1/2-y,-z,1/2-x'
'1/2-y,1/2-z,-x'
'3/4-x,y,3/4-z'
'3/4-x,1/2+y,1/4-z'
'1/4-x,y,1/4-z'
'1/4-x,1/2+y,3/4-z'
'x,3/4-y,3/4-z'
'x,1/4-y,1/4-z'
'1/2+x,3/4-y,1/4-z'
'1/2+x,1/4-y,3/4-z'
'3/4-x,3/4-y,z'
'3/4-x,1/4-y,1/2+z'
'1/4-x,3/4-y,1/2+z'
'1/4-x,1/4-y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Na 0.89770 0.12500 0.12500 0.02001
Mg 0.50000 0.50000 0.50000 0.01051
C 0.28309 0.28309 0.28309 0.01013
O 0.26270 0.23011 0.35458 0.01520
Cl 0.00000 0.00000 0.00000 0.02647
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na 0.02026 0.02116 0.01865 0.00000 0.00000 0.00391
Mg 0.01043 0.01043 0.01043 -0.00050 -0.00050 -0.00050
C 0.01013 0.01013 0.01013 -0.00211 -0.00211 -0.00211
O 0.01865 0.01434 0.01263 -0.00100 0.00180 0.00321
Cl 0.02647 0.02647 0.02647 -0.01023 0.01023 0.01023
================================================
FILE: pyxtal/database/cifs/Fd3.vasp
================================================
Na48 Mg16 C32 Cl16 O96
1.0
14.069000 0.000000 0.000000
0.000000 14.069000 0.000000
0.000000 0.000000 14.069000
Na Mg C Cl O
48 16 32 16 96
direct
0.897700 0.125000 0.125000 Na
0.897700 0.625000 0.625000 Na
0.397700 0.125000 0.625000 Na
0.397700 0.625000 0.125000 Na
0.375000 0.147700 0.875000 Na
0.375000 0.647700 0.375000 Na
0.875000 0.147700 0.375000 Na
0.875000 0.647700 0.875000 Na
0.375000 0.102300 0.375000 Na
0.375000 0.602300 0.875000 Na
0.875000 0.102300 0.875000 Na
0.875000 0.602300 0.375000 Na
0.125000 0.625000 0.852300 Na
0.125000 0.125000 0.352300 Na
0.625000 0.625000 0.352300 Na
0.625000 0.125000 0.852300 Na
0.625000 0.625000 0.897700 Na
0.625000 0.125000 0.397700 Na
0.125000 0.625000 0.397700 Na
0.125000 0.125000 0.897700 Na
0.147700 0.875000 0.375000 Na
0.147700 0.375000 0.875000 Na
0.647700 0.875000 0.875000 Na
0.647700 0.375000 0.375000 Na
0.102300 0.375000 0.375000 Na
0.102300 0.875000 0.875000 Na
0.602300 0.375000 0.875000 Na
0.602300 0.875000 0.375000 Na
0.625000 0.852300 0.125000 Na
0.625000 0.352300 0.625000 Na
0.125000 0.852300 0.625000 Na
0.125000 0.352300 0.125000 Na
0.625000 0.897700 0.625000 Na
0.625000 0.397700 0.125000 Na
0.125000 0.897700 0.125000 Na
0.125000 0.397700 0.625000 Na
0.875000 0.375000 0.147700 Na
0.875000 0.875000 0.647700 Na
0.375000 0.375000 0.647700 Na
0.375000 0.875000 0.147700 Na
0.375000 0.375000 0.102300 Na
0.375000 0.875000 0.602300 Na
0.875000 0.375000 0.602300 Na
0.875000 0.875000 0.102300 Na
0.852300 0.125000 0.625000 Na
0.852300 0.625000 0.125000 Na
0.352300 0.125000 0.125000 Na
0.352300 0.625000 0.625000 Na
0.500000 0.500000 0.500000 Mg
0.500000 0.000000 0.000000 Mg
0.000000 0.500000 0.000000 Mg
0.000000 0.000000 0.500000 Mg
0.750000 0.750000 0.500000 Mg
0.750000 0.250000 0.000000 Mg
0.250000 0.750000 0.000000 Mg
0.250000 0.250000 0.500000 Mg
0.750000 0.500000 0.750000 Mg
0.750000 0.000000 0.250000 Mg
0.250000 0.500000 0.250000 Mg
0.250000 0.000000 0.750000 Mg
0.500000 0.750000 0.750000 Mg
0.500000 0.250000 0.250000 Mg
0.000000 0.750000 0.250000 Mg
0.000000 0.250000 0.750000 Mg
0.283090 0.283090 0.283090 C
0.283090 0.783090 0.783090 C
0.783090 0.283090 0.783090 C
0.783090 0.783090 0.283090 C
0.533090 0.533090 0.716910 C
0.533090 0.033090 0.216910 C
0.033090 0.533090 0.216910 C
0.033090 0.033090 0.716910 C
0.533090 0.716910 0.533090 C
0.533090 0.216910 0.033090 C
0.033090 0.716910 0.033090 C
0.033090 0.216910 0.533090 C
0.716910 0.533090 0.533090 C
0.716910 0.033090 0.033090 C
0.216910 0.533090 0.033090 C
0.216910 0.033090 0.533090 C
0.716910 0.716910 0.716910 C
0.716910 0.216910 0.216910 C
0.216910 0.716910 0.216910 C
0.216910 0.216910 0.716910 C
0.283090 0.466910 0.466910 C
0.283090 0.966910 0.966910 C
0.783090 0.466910 0.966910 C
0.783090 0.966910 0.466910 C
0.466910 0.466910 0.283090 C
0.466910 0.966910 0.783090 C
0.966910 0.466910 0.783090 C
0.966910 0.966910 0.283090 C
0.466910 0.283090 0.466910 C
0.466910 0.783090 0.966910 C
0.966910 0.283090 0.966910 C
0.966910 0.783090 0.466910 C
0.000000 0.000000 0.000000 Cl
0.000000 0.500000 0.500000 Cl
0.500000 0.000000 0.500000 Cl
0.500000 0.500000 0.000000 Cl
0.250000 0.250000 0.000000 Cl
0.250000 0.750000 0.500000 Cl
0.750000 0.250000 0.500000 Cl
0.750000 0.750000 0.000000 Cl
0.250000 0.000000 0.250000 Cl
0.250000 0.500000 0.750000 Cl
0.750000 0.000000 0.750000 Cl
0.750000 0.500000 0.250000 Cl
0.000000 0.250000 0.250000 Cl
0.000000 0.750000 0.750000 Cl
0.500000 0.250000 0.750000 Cl
0.500000 0.750000 0.250000 Cl
0.262700 0.230110 0.354580 O
0.262700 0.730110 0.854580 O
0.762700 0.230110 0.854580 O
0.762700 0.730110 0.354580 O
0.604580 0.512700 0.769890 O
0.604580 0.012700 0.269890 O
0.104580 0.512700 0.269890 O
0.104580 0.012700 0.769890 O
0.604580 0.737300 0.480110 O
0.604580 0.237300 0.980110 O
0.104580 0.737300 0.980110 O
0.104580 0.237300 0.480110 O
0.645420 0.512700 0.480110 O
0.645420 0.012700 0.980110 O
0.145420 0.512700 0.980110 O
0.145420 0.012700 0.480110 O
0.645420 0.737300 0.769890 O
0.645420 0.237300 0.269890 O
0.145420 0.737300 0.269890 O
0.145420 0.237300 0.769890 O
0.230110 0.395420 0.487300 O
0.230110 0.895420 0.987300 O
0.730110 0.395420 0.987300 O
0.730110 0.895420 0.487300 O
0.519890 0.395420 0.262700 O
0.519890 0.895420 0.762700 O
0.019890 0.395420 0.762700 O
0.019890 0.895420 0.262700 O
0.519890 0.354580 0.487300 O
0.519890 0.854580 0.987300 O
0.019890 0.354580 0.987300 O
0.019890 0.854580 0.487300 O
0.230110 0.354580 0.262700 O
0.230110 0.854580 0.762700 O
0.730110 0.354580 0.762700 O
0.730110 0.854580 0.262700 O
0.512700 0.769890 0.604580 O
0.512700 0.269890 0.104580 O
0.012700 0.769890 0.104580 O
0.012700 0.269890 0.604580 O
0.737300 0.480110 0.604580 O
0.737300 0.980110 0.104580 O
0.237300 0.480110 0.104580 O
0.237300 0.980110 0.604580 O
0.512700 0.480110 0.645420 O
0.512700 0.980110 0.145420 O
0.012700 0.480110 0.145420 O
0.012700 0.980110 0.645420 O
0.737300 0.769890 0.645420 O
0.737300 0.269890 0.145420 O
0.237300 0.769890 0.145420 O
0.237300 0.269890 0.645420 O
0.395420 0.487300 0.230110 O
0.395420 0.987300 0.730110 O
0.895420 0.487300 0.730110 O
0.895420 0.987300 0.230110 O
0.395420 0.262700 0.519890 O
0.395420 0.762700 0.019890 O
0.895420 0.262700 0.019890 O
0.895420 0.762700 0.519890 O
0.354580 0.487300 0.519890 O
0.354580 0.987300 0.019890 O
0.854580 0.487300 0.019890 O
0.854580 0.987300 0.519890 O
0.354580 0.262700 0.230110 O
0.354580 0.762700 0.730110 O
0.854580 0.262700 0.730110 O
0.854580 0.762700 0.230110 O
0.769890 0.604580 0.512700 O
0.769890 0.104580 0.012700 O
0.269890 0.604580 0.012700 O
0.269890 0.104580 0.512700 O
0.480110 0.604580 0.737300 O
0.480110 0.104580 0.237300 O
0.980110 0.604580 0.237300 O
0.980110 0.104580 0.737300 O
0.480110 0.645420 0.512700 O
0.480110 0.145420 0.012700 O
0.980110 0.645420 0.012700 O
0.980110 0.145420 0.512700 O
0.769890 0.645420 0.737300 O
0.769890 0.145420 0.237300 O
0.269890 0.645420 0.237300 O
0.269890 0.145420 0.737300 O
0.487300 0.230110 0.395420 O
0.487300 0.730110 0.895420 O
0.987300 0.230110 0.895420 O
0.987300 0.730110 0.395420 O
0.262700 0.519890 0.395420 O
0.262700 0.019890 0.895420 O
0.762700 0.519890 0.895420 O
0.762700 0.019890 0.395420 O
0.487300 0.519890 0.354580 O
0.487300 0.019890 0.854580 O
0.987300 0.519890 0.854580 O
0.987300 0.019890 0.354580 O
================================================
FILE: pyxtal/database/cifs/Fd3m.cif
================================================
data_global
_chemical_name_mineral 'Ahrensite'
loop_
_publ_author_name
'Finger L W'
'Hazen R M'
'Yagi T'
_journal_name_full 'American Mineralogist'
_journal_volume 64
_journal_year 1979
_journal_page_first 1002
_journal_page_last 1009
_publ_section_title
;
Crystal structures and electron densities of nickel and iron silicate spinels at
elevated temperature or pressure
;
_database_code_amcsd 0000748
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'Fe2 Si O4'
_chemical_formula_sum ''
_cell_length_a 8.236
_cell_length_b 8.236
_cell_length_c 8.236
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 558.662
_exptl_crystal_density_diffrn 4.846
_symmetry_space_group_name_H-M 'F d 3 m'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'x,1/2+y,1/2+z'
'1/2+x,y,1/2+z'
'1/2+x,1/2+y,z'
'3/4+z,1/2-x,1/4+y'
'3/4+z,-x,3/4+y'
'1/4+z,1/2-x,3/4+y'
'1/4+z,-x,1/4+y'
'3/4-y,1/2+z,1/4-x'
'3/4-y,+z,3/4-x'
'1/4-y,1/2+z,3/4-x'
'1/4-y,+z,1/4-x'
'3/4+x,1/2-y,1/4+z'
'3/4+x,-y,3/4+z'
'1/4+x,1/2-y,3/4+z'
'1/4+x,-y,1/4+z'
'3/4-z,1/2+x,1/4-y'
'3/4-z,+x,3/4-y'
'1/4-z,1/2+x,3/4-y'
'1/4-z,+x,1/4-y'
'3/4+y,1/2-z,1/4+x'
'3/4+y,-z,3/4+x'
'1/4+y,1/2-z,3/4+x'
'1/4+y,-z,1/4+x'
'3/4-x,1/2+y,1/4-z'
'3/4-x,+y,3/4-z'
'1/4-x,1/2+y,3/4-z'
'1/4-x,+y,1/4-z'
'1/2+x,3/4-z,1/4-y'
'1/2+x,1/4-z,3/4-y'
'+x,3/4-z,3/4-y'
'+x,1/4-z,1/4-y'
'1/2-z,3/4+y,1/4+x'
'1/2-z,1/4+y,3/4+x'
'-z,3/4+y,3/4+x'
'-z,1/4+y,1/4+x'
'1/2+y,3/4-x,1/4-z'
'1/2+y,1/4-x,3/4-z'
'+y,3/4-x,3/4-z'
'+y,1/4-x,1/4-z'
'1/2-x,3/4+z,1/4+y'
'1/2-x,1/4+z,3/4+y'
'-x,3/4+z,3/4+y'
'-x,1/4+z,1/4+y'
'1/2+z,3/4-y,1/4-x'
'1/2+z,1/4-y,3/4-x'
'+z,3/4-y,3/4-x'
'+z,1/4-y,1/4-x'
'1/2-y,3/4+x,1/4+z'
'1/2-y,1/4+x,3/4+z'
'-y,3/4+x,3/4+z'
'-y,1/4+x,1/4+z'
'x,1/2+z,1/2+y'
'x,+z,+y'
'1/2+x,1/2+z,+y'
'1/2+x,+z,1/2+y'
'-z,1/2-y,1/2-x'
'-z,-y,-x'
'1/2-z,1/2-y,-x'
'1/2-z,-y,1/2-x'
'y,1/2+x,1/2+z'
'y,+x,+z'
'1/2+y,1/2+x,+z'
'1/2+y,+x,1/2+z'
'-x,1/2-z,1/2-y'
'-x,-z,-y'
'1/2-x,1/2-z,-y'
'1/2-x,-z,1/2-y'
'z,1/2+y,1/2+x'
'z,+y,+x'
'1/2+z,1/2+y,+x'
'1/2+z,+y,1/2+x'
'-y,1/2-x,1/2-z'
'-y,-x,-z'
'1/2-y,1/2-x,-z'
'1/2-y,-x,1/2-z'
'3/4+z,1/4+x,1/2-y'
'3/4+z,3/4+x,-y'
'1/4+z,1/4+x,-y'
'1/4+z,3/4+x,1/2-y'
'3/4-y,1/4-z,1/2+x'
'3/4-y,3/4-z,+x'
'1/4-y,1/4-z,+x'
'1/4-y,3/4-z,1/2+x'
'3/4+x,1/4+y,1/2-z'
'3/4+x,3/4+y,-z'
'1/4+x,1/4+y,-z'
'1/4+x,3/4+y,1/2-z'
'3/4-z,1/4-x,1/2+y'
'3/4-z,3/4-x,+y'
'1/4-z,1/4-x,+y'
'1/4-z,3/4-x,1/2+y'
'3/4+y,1/4+z,1/2-x'
'3/4+y,3/4+z,-x'
'1/4+y,1/4+z,-x'
'1/4+y,3/4+z,1/2-x'
'3/4-x,1/4-y,1/2+z'
'3/4-x,3/4-y,+z'
'1/4-x,1/4-y,+z'
'1/4-x,3/4-y,1/2+z'
'-z,3/4+x,3/4+y'
'-z,1/4+x,1/4+y'
'1/2-z,3/4+x,1/4+y'
'1/2-z,1/4+x,3/4+y'
'y,3/4-z,3/4-x'
'y,1/4-z,1/4-x'
'1/2+y,3/4-z,1/4-x'
'1/2+y,1/4-z,3/4-x'
'-x,3/4+y,3/4+z'
'-x,1/4+y,1/4+z'
'1/2-x,3/4+y,1/4+z'
'1/2-x,1/4+y,3/4+z'
'z,3/4-x,3/4-y'
'z,1/4-x,1/4-y'
'1/2+z,3/4-x,1/4-y'
'1/2+z,1/4-x,3/4-y'
'-y,3/4+z,3/4+x'
'-y,1/4+z,1/4+x'
'1/2-y,3/4+z,1/4+x'
'1/2-y,1/4+z,3/4+x'
'x,3/4-y,3/4-z'
'x,1/4-y,1/4-z'
'1/2+x,3/4-y,1/4-z'
'1/2+x,1/4-y,3/4-z'
'1/4-x,1/2+z,3/4-y'
'1/4-x,+z,1/4-y'
'3/4-x,1/2+z,1/4-y'
'3/4-x,+z,3/4-y'
'1/4+z,1/2-y,3/4+x'
'1/4+z,-y,1/4+x'
'3/4+z,1/2-y,1/4+x'
'3/4+z,-y,3/4+x'
'1/4-y,1/2+x,3/4-z'
'1/4-y,+x,1/4-z'
'3/4-y,1/2+x,1/4-z'
'3/4-y,+x,3/4-z'
'1/4+x,1/2-z,3/4+y'
'1/4+x,-z,1/4+y'
'3/4+x,1/2-z,1/4+y'
'3/4+x,-z,3/4+y'
'1/4-z,1/2+y,3/4-x'
'1/4-z,+y,1/4-x'
'3/4-z,1/2+y,1/4-x'
'3/4-z,+y,3/4-x'
'1/4+y,1/2-x,3/4+z'
'1/4+y,-x,1/4+z'
'3/4+y,1/2-x,1/4+z'
'3/4+y,-x,3/4+z'
'3/4-x,3/4-z,y'
'3/4-x,1/4-z,1/2+y'
'1/4-x,3/4-z,1/2+y'
'1/4-x,1/4-z,y'
'3/4+z,3/4+y,-x'
'3/4+z,1/4+y,1/2-x'
'1/4+z,3/4+y,1/2-x'
'1/4+z,1/4+y,-x'
'3/4-y,3/4-x,z'
'3/4-y,1/4-x,1/2+z'
'1/4-y,3/4-x,1/2+z'
'1/4-y,1/4-x,z'
'3/4+x,3/4+z,-y'
'3/4+x,1/4+z,1/2-y'
'1/4+x,3/4+z,1/2-y'
'1/4+x,1/4+z,-y'
'3/4-z,3/4-y,x'
'3/4-z,1/4-y,1/2+x'
'1/4-z,3/4-y,1/2+x'
'1/4-z,1/4-y,x'
'3/4+y,3/4+x,-z'
'3/4+y,1/4+x,1/2-z'
'1/4+y,3/4+x,1/2-z'
'1/4+y,1/4+x,-z'
'-z,-x,-y'
'-z,1/2-x,1/2-y'
'1/2-z,-x,1/2-y'
'1/2-z,1/2-x,-y'
'y,z,x'
'y,1/2+z,1/2+x'
'1/2+y,z,1/2+x'
'1/2+y,1/2+z,x'
'-x,-y,-z'
'-x,1/2-y,1/2-z'
'1/2-x,-y,1/2-z'
'1/2-x,1/2-y,-z'
'z,x,y'
'z,1/2+x,1/2+y'
'1/2+z,x,1/2+y'
'1/2+z,1/2+x,y'
'-y,-z,-x'
'-y,1/2-z,1/2-x'
'1/2-y,-z,1/2-x'
'1/2-y,1/2-z,-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Fe 0.50000 0.50000 0.50000 0.00507
Si 0.12500 0.12500 0.12500 0.00342
O 0.24090 0.24090 0.24090 0.00519
================================================
FILE: pyxtal/database/cifs/GUMMUW.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_new
_audit_block_doi 10.5517/cc4y9dr
_database_code_depnum_ccdc_archive 'CCDC 147324'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b100020i 2001
2 10.1002/1521-3765(20020415)8:8<1804::AID-CHEM1804>3.0.CO;2-C 2002
_audit_update_record
;
2000-07-18 deposited with the CCDC. 2021-07-02 downloaded from the CCDC.
;
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common 'Croconic acid'
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C5 H2 O5'
_chemical_formula_weight 142.07
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M Pca21
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, z+1/2'
'x+1/2, -y, z'
'-x, -y, z+1/2'
_cell_length_a 8.7108(8)
_cell_length_b 5.1683(5)
_cell_length_c 10.9562(9)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 493.25(8)
_cell_formula_units_Z 4
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description 'hexagonal prism'
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.17
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.08
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.913
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 288
_exptl_absorpt_coefficient_mu 0.179
_exptl_absorpt_correction_type ?
_exptl_absorpt_correction_T_min 0.9736
_exptl_absorpt_correction_T_max 0.9823
_exptl_absorpt_process_details ?
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type ?
_diffrn_measurement_method ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 6525
_diffrn_reflns_av_R_equivalents 0.1141
_diffrn_reflns_av_sigmaI/netI 0.1166
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 13
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_theta_min 3.72
_diffrn_reflns_theta_max 33.88
_reflns_number_total 1838
_reflns_number_gt 1017
_reflns_threshold_expression >2sigma(I)
_computing_data_collection ?
_computing_cell_refinement ?
_computing_data_reduction ?
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics ?
_computing_publication_material ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w==1/[\s^2^(Fo^2^)+(0.0456P)^2^+0.0000P] where P==(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment mixed
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 3(3)
_refine_ls_number_reflns 1838
_refine_ls_number_parameters 91
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.1114
_refine_ls_R_factor_gt 0.0549
_refine_ls_wR_factor_ref 0.1240
_refine_ls_wR_factor_gt 0.1076
_refine_ls_goodness_of_fit_ref 0.864
_refine_ls_restrained_S_all 0.864
_refine_ls_shift/su_max 0.020
_refine_ls_shift/su_mean 0.002
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.47159(18) 1.0892(3) -0.1926(4) 0.0321(4) Uani 1 1 d . . .
O2 O 0.5740(3) 0.7892(7) 0.0256(2) 0.0287(7) Uani 1 1 d . . .
O3 O 0.7505(3) 0.3514(6) -0.0598(3) 0.0281(7) Uani 1 1 d . . .
O4 O 0.7643(3) 0.3611(6) -0.3212(2) 0.0305(7) Uani 1 1 d . . .
O5 O 0.5887(3) 0.8043(8) -0.4110(2) 0.0324(8) Uani 1 1 d . . .
C1 C 0.5469(2) 0.8937(4) -0.1934(5) 0.0225(4) Uani 1 1 d . . .
C2 C 0.6005(4) 0.7420(9) -0.0886(3) 0.0228(10) Uani 1 1 d . . .
C3 C 0.6857(4) 0.5308(8) -0.1261(3) 0.0222(9) Uani 1 1 d . . .
C4 C 0.6968(4) 0.5211(9) -0.2573(4) 0.0215(8) Uani 1 1 d . . .
C5 C 0.6080(4) 0.7509(8) -0.3043(4) 0.0213(9) Uani 1 1 d . . .
H2 H 0.5274 0.9452 0.0472 0.050 Uiso 1 1 d . . .
H3 H 0.7499 0.4053 0.0280 0.050 Uiso 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0335(9) 0.0303(8) 0.0325(8) 0.002(2) 0.0054(19) 0.0088(7)
O2 0.0348(14) 0.0362(19) 0.0150(14) -0.0028(13) 0.0019(9) 0.0088(12)
O3 0.0331(15) 0.0325(16) 0.0189(16) -0.0042(14) -0.0029(10) 0.0092(14)
O4 0.0402(16) 0.0388(17) 0.0126(15) -0.0043(13) 0.0045(11) 0.0132(14)
O5 0.0358(16) 0.040(2) 0.0210(16) 0.0093(14) 0.0010(10) 0.0108(13)
C1 0.0223(10) 0.0258(10) 0.0194(9) -0.003(2) 0.001(2) 0.0006(8)
C2 0.0201(15) 0.032(3) 0.016(2) -0.0092(16) 0.0021(13) -0.0034(15)
C3 0.0222(18) 0.031(2) 0.0132(19) 0.0042(16) -0.0017(13) -0.0005(16)
C4 0.0220(15) 0.025(2) 0.0177(19) 0.0025(15) -0.0026(15) 0.0038(15)
C5 0.0193(14) 0.025(2) 0.0196(19) -0.0054(16) 0.0021(13) 0.0043(13)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.205(2) . ?
O2 C2 1.296(4) . ?
O2 H2 0.9332 . ?
O3 C3 1.306(5) . ?
O3 H3 1.0015 . ?
O4 C4 1.233(5) . ?
O5 C5 1.213(4) . ?
C1 C2 1.466(6) . ?
C1 C5 1.518(6) . ?
C2 C3 1.382(5) . ?
C3 C4 1.442(3) . ?
C4 C5 1.508(6) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 O2 H2 119.0 . . ?
C3 O3 H3 109.5 . . ?
O1 C1 C2 128.0(5) . . ?
O1 C1 C5 127.2(5) . . ?
C2 C1 C5 104.79(17) . . ?
O2 C2 C3 122.1(4) . . ?
O2 C2 C1 126.8(4) . . ?
C3 C2 C1 111.2(3) . . ?
O3 C3 C2 128.9(4) . . ?
O3 C3 C4 120.0(4) . . ?
C2 C3 C4 111.0(4) . . ?
O4 C4 C3 128.5(5) . . ?
O4 C4 C5 125.3(4) . . ?
C3 C4 C5 106.2(4) . . ?
O5 C5 C4 125.4(4) . . ?
O5 C5 C1 127.8(4) . . ?
C4 C5 C1 106.8(4) . . ?
_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full 33.88
_diffrn_measured_fraction_theta_full 0.959
_refine_diff_density_max 0.334
_refine_diff_density_min -0.322
_refine_diff_density_rms 0.081
================================================
FILE: pyxtal/database/cifs/GeF2.cif
================================================
# generated using pymatgen
data_GeF2
_symmetry_space_group_name_H-M P2_12_12_1
_cell_length_a 4.97134300
_cell_length_b 5.23964400
_cell_length_c 8.24597100
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 19
_chemical_formula_structural GeF2
_chemical_formula_sum 'Ge4 F8'
_cell_volume 214.79160939
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 'x+1/2, -y+1/2, -z'
4 '-x, y+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ge Ge0 4 0.22608000 0.02532300 0.12401500 1
F F1 4 0.03444500 0.62701000 0.53073100 1
F F2 4 0.09464500 0.25380100 0.28527400 1
================================================
FILE: pyxtal/database/cifs/HAHCOI.cif
================================================
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################
data_CSD_CIF_HAHCOI
_audit_creation_date 1994-03-15
_audit_creation_method CSD-ConQuest-V1
_database_code_CSD HAHCOI
_database_code_depnum_ccdc_archive 'CCDC 1171543'
_chemical_formula_sum 'C12 H6 S2'
_chemical_formula_moiety
;
C12 H6 S2
;
_journal_coden_Cambridge 241
_journal_year 1993
_journal_page_first 365
_journal_name_full 'Chem.Lett. '
loop_
_publ_author_name
"K.Takimiya"
"F.Yashiki"
"Y.Aso"
"T.Otsubo"
"F.Ogura"
_chemical_name_systematic
;
Naphtho(1,8-bc:4,5-b'c')dithiophene
;
_chemical_melting_point 460.15
_cell_volume 453.272
_exptl_crystal_colour 'orange'
_exptl_crystal_density_diffrn 1.571
_exptl_special_details
;
Melts with decomposition.
;
_exptl_crystal_description 'needle'
_exptl_crystal_preparation 'chloroform/hexane'
_diffrn_ambient_temperature ?
_diffrn_special_details
;
The study was carried out at room temperature,in the range 283-303K
;
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.042
_refine_ls_wR_factor_gt 0.042
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21'
_symmetry_Int_Tables_number 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,-z
_cell_length_a 7.837(1)
_cell_length_b 4.128
_cell_length_c 14.035(4)
_cell_angle_alpha 90
_cell_angle_beta 93.35(6)
_cell_angle_gamma 90
_cell_formula_units_Z 2
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
S 1.02
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.66465(11) 0.58211 0.94070(2)
C1 C 0.80971(47) 0.3893(12) 0.87202(25)
C2 C 0.98442(49) 0.3110(14) 0.88645(28)
C3 C 1.06631(50) 0.1400(14) 0.81872(28)
C4 C 0.97754(46) 0.0477(13) 0.73275(25)
S2 S 1.03698(13) -0.16588(44) 0.63204(7)
C5 C 0.83589(52) -0.1341(17) 0.57602(26)
C6 C 0.72107(50) 0.0292(13) 0.6313(1)
C7 C 0.54110(53) 0.1138(16) 0.61855(28)
C8 C 0.46019(52) 0.2818(13) 0.68467(29)
C9 C 0.54744(43) 0.3822(13) 0.77512(25)
C10 C 0.49757(47) 0.5459(15) 0.85512(29)
C11 C 0.72390(44) 0.2979(13) 0.78703(25)
C12 C 0.80575(46) 0.1256(13) 0.71884(25)
H1 H 1.03710 0.38557 0.93674
H2 H 1.17610 0.09162 0.82903
H3 H 0.81570 -0.23800 0.52034
H4 H 0.49091 0.04585 0.56568
H5 H 0.35434 0.32937 0.66847
H6 H 0.42053 0.59755 0.86131
#END
================================================
FILE: pyxtal/database/cifs/I41amd.vasp
================================================
Sn4
1.0
5.819700 0.000000 0.000000
0.000000 5.819700 0.000000
0.000000 0.000000 3.174880
Sn
4
direct
0.000000 0.000000 0.000000 Sn
0.500000 0.500000 0.500000 Sn
0.000000 0.500000 0.250000 Sn
0.500000 0.000000 0.750000 Sn
================================================
FILE: pyxtal/database/cifs/I4_132.cif
================================================
data_global
_chemical_name_mineral 'Petzite'
loop_
_publ_author_name
'Frueh A J'
_journal_name_full 'American Mineralogist'
_journal_volume 44
_journal_year 1959
_journal_page_first 693
_journal_page_last 701
_publ_section_title
;
The crystallography of petzite, Ag3AuTe2
;
_database_code_amcsd 0000087
_chemical_formula_sum 'Ag3 Au Te2'
_chemical_formula_sum ''
_cell_length_a 10.38
_cell_length_b 10.38
_cell_length_c 10.38
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1118.387
_exptl_crystal_density_diffrn 9.215
_symmetry_space_group_name_H-M 'I 41 3 2'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'1/2+x,1/2+y,1/2+z'
'-z,1/2+x,1/2-y'
'1/2-z,+x,-y'
'-y,1/2+z,1/2-x'
'1/2-y,+z,-x'
'-x,1/2+y,1/2-z'
'1/2-x,+y,-z'
'3/4-x,1/4+z,3/4+y'
'1/4-x,3/4+z,1/4+y'
'3/4-z,1/4+y,3/4+x'
'1/4-z,3/4+y,1/4+x'
'3/4-y,1/4+x,3/4+z'
'1/4-y,3/4+x,1/4+z'
'1/4-x,1/4-z,1/4-y'
'3/4-x,3/4-z,3/4-y'
'1/4-z,1/4-y,1/4-x'
'3/4-z,3/4-y,3/4-x'
'1/4-y,1/4-x,1/4-z'
'3/4-y,3/4-x,3/4-z'
'1/2-z,-x,1/2+y'
'-z,1/2-x,+y'
'1/2-y,-z,1/2+x'
'-y,1/2-z,+x'
'1/2-x,-y,1/2+z'
'-x,1/2-y,+z'
'1/2+z,1/2-x,-y'
'+z,-x,1/2-y'
'1/2+y,1/2-z,-x'
'+y,-z,1/2-x'
'1/2+x,1/2-y,-z'
'+x,-y,1/2-z'
'3/4+x,3/4-z,1/4+y'
'1/4+x,1/4-z,3/4+y'
'3/4+z,3/4-y,1/4+x'
'1/4+z,1/4-y,3/4+x'
'3/4+y,3/4-x,1/4+z'
'1/4+y,1/4-x,3/4+z'
'1/4+x,3/4+z,3/4-y'
'3/4+x,1/4+z,1/4-y'
'1/4+z,3/4+y,3/4-x'
'3/4+z,1/4+y,1/4-x'
'1/4+y,3/4+x,3/4-z'
'3/4+y,1/4+x,1/4-z'
'z,x,y'
'1/2+z,1/2+x,1/2+y'
'y,z,x'
'1/2+y,1/2+z,1/2+x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag 0.36500 0.00000 0.25000
Au 0.12500 0.12500 0.12500
Te 0.26600 0.26600 0.26600
================================================
FILE: pyxtal/database/cifs/JAPWIH.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_final6_new_labels
_audit_block_doi 10.5517/cc8jpzf
_database_code_depnum_ccdc_archive 'CCDC 254385'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jo048010w 2005
_audit_update_record
;
2004-11-01 deposited with the CCDC. 2020-08-10 downloaded from the CCDC.
;
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
Thieno[2,3-f:5,4-f']bis[1]benzothiophene
;
_chemical_name_common Thieno(2,3-f:5,4-f')bis(1)benzothiophene
_chemical_melting_point '237-238 C'
_chemical_formula_moiety 'C16 H8 S3'
_chemical_formula_sum 'C16 H8 S3'
_chemical_formula_weight 296.40
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M Pmn2(1)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y, z+1/2'
'-x, y, z'
_cell_length_a 25.6814(5)
_cell_length_b 6.0774(1)
_cell_length_c 3.8911(1)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 607.31(2)
_cell_formula_units_Z 2
_cell_measurement_temperature 120(1)
_cell_measurement_reflns_used 6077
_cell_measurement_theta_min 3.15
_cell_measurement_theta_max 35.2
_exptl_crystal_description plate
_exptl_crystal_colour 'pale yellow'
_exptl_crystal_size_max 0.30
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.08
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.621
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 304
_exptl_absorpt_coefficient_mu 0.588
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.79
_exptl_absorpt_correction_T_max 1.00
_exptl_absorpt_process_details
SADABS;Sheldrick1996;Blessing,ActaC.1995,A51,33
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 120(1)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker Smart6000'
_diffrn_measurement_method 'omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number n.a.
_diffrn_standards_interval_count n.a.
_diffrn_standards_interval_time n.a.
_diffrn_standards_decay_% ?
_diffrn_reflns_number 3308
_diffrn_reflns_av_R_equivalents 0.0177
_diffrn_reflns_av_sigmaI/netI 0.0259
_diffrn_reflns_limit_h_min -40
_diffrn_reflns_limit_h_max 39
_diffrn_reflns_limit_k_min -8
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_l_min -1
_diffrn_reflns_limit_l_max 6
_diffrn_reflns_theta_min 3.17
_diffrn_reflns_theta_max 35.17
_reflns_number_total 1418
_reflns_number_gt 1372
_reflns_threshold_expression >2sigma(I)
_computing_data_collection 'SMART V.5.630'
_computing_cell_refinement 'SAINT V6.45A'
_computing_data_reduction 'SAINT V6.45A'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Diamond 2.1e'
_computing_publication_material ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0341P)^2^+0.1744P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens difmap
_refine_ls_hydrogen_treatment refall
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.18(17)
_refine_ls_number_reflns 1418
_refine_ls_number_parameters 105
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.0276
_refine_ls_R_factor_gt 0.0263
_refine_ls_wR_factor_ref 0.0694
_refine_ls_wR_factor_gt 0.0687
_refine_ls_goodness_of_fit_ref 1.102
_refine_ls_restrained_S_all 1.101
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S(1) S 0.165156(12) 1.50690(6) -0.36925(18) 0.01495(9) Uani 1 1 d . . .
S(2) S 0.0000 0.84417(8) 0.18015(16) 0.01419(11) Uani 1 2 d S . .
C(1) C 0.21178(6) 1.3118(3) -0.2611(5) 0.0175(3) Uani 1 1 d . . .
H(1) H 0.2473(10) 1.338(4) -0.332(9) 0.033(6) Uiso 1 1 d . . .
C(2) C 0.19166(6) 1.1295(3) -0.1125(5) 0.0163(3) Uani 1 1 d . . .
H(2) H 0.2100(9) 1.013(3) -0.031(8) 0.020(6) Uiso 1 1 d . . .
C(3) C 0.13563(6) 1.1384(3) -0.0826(5) 0.0139(3) Uani 1 1 d . . .
C(4) C 0.10180(6) 0.9796(3) 0.0519(5) 0.0148(3) Uani 1 1 d . . .
H(4) H 0.1145(8) 0.841(4) 0.146(9) 0.024(6) Uiso 1 1 d . . .
C(5) C 0.04882(6) 1.0238(2) 0.0393(5) 0.0128(3) Uani 1 1 d . . .
C(6) C 0.02834(5) 1.2209(2) -0.1017(5) 0.0122(2) Uani 1 1 d . . .
C(7) C 0.06201(5) 1.3813(3) -0.2291(5) 0.0130(3) Uani 1 1 d . . .
H(7) H 0.0483(8) 1.517(3) -0.307(8) 0.014(6) Uiso 1 1 d . . .
C(8) C 0.11539(6) 1.3383(2) -0.2170(5) 0.0131(3) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S(1) 0.01175(14) 0.01439(17) 0.01872(16) 0.00094(13) 0.00075(14) -0.00023(10)
S(2) 0.01510(19) 0.0111(2) 0.0163(2) 0.0030(2) 0.000 0.000
C(1) 0.0122(5) 0.0193(7) 0.0210(8) -0.0020(6) -0.0001(5) 0.0015(5)
C(2) 0.0125(6) 0.0168(7) 0.0197(7) -0.0004(6) -0.0016(5) 0.0028(5)
C(3) 0.0130(5) 0.0132(6) 0.0156(6) -0.0011(6) -0.0015(5) 0.0019(5)
C(4) 0.0152(6) 0.0127(7) 0.0163(7) 0.0008(5) -0.0010(5) 0.0022(5)
C(5) 0.0143(6) 0.0104(6) 0.0136(6) 0.0005(5) -0.0003(5) 0.0002(4)
C(6) 0.0118(5) 0.0114(6) 0.0133(6) 0.0005(5) -0.0002(5) 0.0003(4)
C(7) 0.0111(5) 0.0115(6) 0.0164(6) 0.0009(5) -0.0002(5) 0.0005(4)
C(8) 0.0123(5) 0.0117(7) 0.0151(6) 0.0001(5) -0.0001(5) 0.0006(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S(1) C(1) 1.7368(16) . ?
S(1) C(8) 1.7418(16) . ?
S(2) C(5) 1.7506(16) . ?
S(2) C(5) 1.7506(16) 4 ?
C(1) C(2) 1.352(2) . ?
C(1) H(1) 0.97(3) . ?
C(2) C(3) 1.444(2) . ?
C(2) H(2) 0.91(2) . ?
C(3) C(4) 1.400(2) . ?
C(3) C(8) 1.421(2) . ?
C(4) C(5) 1.388(2) . ?
C(4) H(4) 0.97(2) . ?
C(5) C(6) 1.419(2) . ?
C(6) C(7) 1.394(2) . ?
C(6) C(6) 1.456(3) 4 ?
C(7) C(8) 1.396(2) . ?
C(7) H(7) 0.94(2) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(1) S(1) C(8) 91.25(8) . . ?
C(5) S(2) C(5) 91.48(10) . 4 ?
C(2) C(1) S(1) 113.54(11) . . ?
C(2) C(1) H(1) 128.3(16) . . ?
S(1) C(1) H(1) 117.8(16) . . ?
C(1) C(2) C(3) 112.62(14) . . ?
C(1) C(2) H(2) 126.2(15) . . ?
C(3) C(2) H(2) 121.1(15) . . ?
C(4) C(3) C(8) 119.99(13) . . ?
C(4) C(3) C(2) 128.51(14) . . ?
C(8) C(3) C(2) 111.49(14) . . ?
C(5) C(4) C(3) 117.49(14) . . ?
C(5) C(4) H(4) 120.6(13) . . ?
C(3) C(4) H(4) 121.9(13) . . ?
C(4) C(5) C(6) 122.74(14) . . ?
C(4) C(5) S(2) 124.77(12) . . ?
C(6) C(5) S(2) 112.47(11) . . ?
C(7) C(6) C(5) 119.86(13) . . ?
C(7) C(6) C(6) 128.34(8) . 4 ?
C(5) C(6) C(6) 111.76(8) . 4 ?
C(6) C(7) C(8) 117.79(14) . . ?
C(6) C(7) H(7) 119.4(13) . . ?
C(8) C(7) H(7) 122.7(13) . . ?
C(7) C(8) C(3) 122.10(14) . . ?
C(7) C(8) S(1) 126.78(12) . . ?
C(3) C(8) S(1) 111.08(11) . . ?
_diffrn_measured_fraction_theta_max 0.865
_diffrn_reflns_theta_full 35.17
_diffrn_measured_fraction_theta_full 0.865
_refine_diff_density_max 0.514
_refine_diff_density_min -0.281
_refine_diff_density_rms 0.064
================================================
FILE: pyxtal/database/cifs/JVASP-119184.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Imm2'
_symmetry_Int_Tables_number 44
_symmetry_cell_setting orthorhombic
_cell_length_a 3.842552
_cell_length_b 3.897385
_cell_length_c 60.700549
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 909.045569
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 'x, -y, z'
4 '-x, y, z'
5 'x+1/2, y+1/2, z+1/2'
6 '-x+1/2, -y+1/2, z+1/2'
7 'x+1/2, -y+1/2, z+1/2'
8 '-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf 2 0.000000 0.000000 0.732549 1
Hf Hf 2 0.000000 0.000000 0.066147 1
Hf Hf 2 0.000000 0.500000 0.481474 1
Hf Hf 2 0.000000 0.500000 0.814580 1
Hf Hf 2 0.000000 0.500000 0.147980 1
Hf Hf 2 0.000000 0.000000 0.935382 1
Hf Hf 2 0.000000 0.000000 0.267600 1
Hf Hf 2 0.000000 0.000000 0.601185 1
Sc Sc 2 0.000000 0.500000 0.018034 1
Sc Sc 2 0.000000 0.000000 0.399233 1
Sc Sc 2 0.000000 0.500000 0.350684 1
Sc Sc 2 0.000000 0.500000 0.684512 1
Ga Ga 2 0.000000 0.000000 0.222001 1
Ga Ga 2 0.000000 0.500000 0.972667 1
Ga Ga 2 0.000000 0.500000 0.305348 1
Ga Ga 2 0.000000 0.500000 0.639025 1
Ga Ga 2 0.000000 0.000000 0.444484 1
Ga Ga 2 0.000000 0.000000 0.777616 1
Ga Ga 2 0.000000 0.000000 0.111224 1
Ga Ga 2 0.000000 0.500000 0.861112 1
Ga Ga 2 0.000000 0.500000 0.194619 1
Ga Ga 2 0.000000 0.500000 0.528216 1
Ga Ga 2 0.000000 0.000000 0.888749 1
Ga Ga 2 0.000000 0.000000 0.555567 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-119739.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'C2/m'
_symmetry_Int_Tables_number 12
_symmetry_cell_setting monoclinic
_cell_length_a 9.685370
_cell_length_b 5.633571
_cell_length_c 5.773884
_cell_angle_alpha 90.000000
_cell_angle_beta 124.441562
_cell_angle_gamma 90.000000
_cell_volume 259.816010
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, -z'
3 '-x, -y, -z'
4 'x, -y, z'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, y+1/2, -z'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li 4 0.250000 0.250000 0.500000 1
Fe Fe 2 0.000000 0.500000 0.000000 1
Fe Fe 4 0.250000 0.250000 0.000000 1
Co Co 2 0.000000 0.000000 0.000000 1
O O 8 0.486427 0.248883 0.205414 1
O O 4 0.738939 0.000000 0.215862 1
O O 4 0.237598 0.000000 0.215022 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-141590.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'R-3m'
_symmetry_Int_Tables_number 166
_symmetry_cell_setting trigonal
_cell_length_a 2.996808
_cell_length_b 2.996808
_cell_length_c 72.791435
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 120.000000
_cell_volume 566.146583
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'y, x, -z'
5 'x-y, -y, -z'
6 '-x, -x+y, -z'
7 '-x, -y, -z'
8 'y, -x+y, -z'
9 'x-y, x, -z'
10 '-y, -x, z'
11 '-x+y, y, z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 'y+2/3, x+1/3, -z+1/3'
17 'x-y+2/3, -y+1/3, -z+1/3'
18 '-x+2/3, -x+y+1/3, -z+1/3'
19 '-x+2/3, -y+1/3, -z+1/3'
20 'y+2/3, -x+y+1/3, -z+1/3'
21 'x-y+2/3, x+1/3, -z+1/3'
22 '-y+2/3, -x+1/3, z+1/3'
23 '-x+y+2/3, y+1/3, z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-y+1/3, x-y+2/3, z+2/3'
27 '-x+y+1/3, -x+2/3, z+2/3'
28 'y+1/3, x+2/3, -z+2/3'
29 'x-y+1/3, -y+2/3, -z+2/3'
30 '-x+1/3, -x+y+2/3, -z+2/3'
31 '-x+1/3, -y+2/3, -z+2/3'
32 'y+1/3, -x+y+2/3, -z+2/3'
33 'x-y+1/3, x+2/3, -z+2/3'
34 '-y+1/3, -x+2/3, z+2/3'
35 '-x+y+1/3, y+2/3, z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn 6 0.000000 0.000000 0.600619 1
Zn Zn 3 0.000000 0.000000 0.500000 1
Ni Ni 6 0.000000 0.000000 0.699007 1
Ni Ni 6 0.000000 0.000000 0.900149 1
Ni Ni 3 0.000000 0.000000 0.000000 1
Ni Ni 6 0.000000 0.000000 0.799525 1
O O 6 0.000000 0.000000 0.650567 1
O O 6 0.000000 0.000000 0.749992 1
O O 6 0.000000 0.000000 0.449683 1
O O 6 0.000000 0.000000 0.850611 1
O O 6 0.000000 0.000000 0.951233 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-25063.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Pmna'
_symmetry_Int_Tables_number 53
_symmetry_cell_setting orthorhombic
_cell_length_a 3.322129
_cell_length_b 30.169808
_cell_length_c 4.579330
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 458.977131
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x+1/2, y, -z+1/2'
4 'x, -y, -z'
5 '-x, -y, -z'
6 'x+1/2, y, -z+1/2'
7 'x+1/2, -y, z+1/2'
8 '-x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P 4 0.000000 0.964682 0.586695 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-28565.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Cm'
_symmetry_Int_Tables_number 8
_symmetry_cell_setting monoclinic
_cell_length_a 5.809700
_cell_length_b 3.354234
_cell_length_c 29.227006
_cell_angle_alpha 90.000000
_cell_angle_beta 90.010508
_cell_angle_gamma 90.000000
_cell_volume 569.549357
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Te Te 2 0.666712 0.000000 0.408805 1
Te Te 2 0.666593 0.000000 0.278867 1
Mo Mo 2 0.666481 0.000000 0.114581 1
Mo Mo 2 0.333320 0.000000 0.343874 1
W W 2 0.666885 0.000000 0.582526 1
Se Se 2 0.333504 0.000000 0.525262 1
Se Se 2 0.333600 0.000000 0.639696 1
S S 2 0.333097 0.000000 0.062761 1
S S 2 0.333204 0.000000 0.166468 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-28634.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Cm'
_symmetry_Int_Tables_number 8
_symmetry_cell_setting monoclinic
_cell_length_a 5.585948
_cell_length_b 3.225049
_cell_length_c 34.140684
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000337
_cell_angle_gamma 90.000000
_cell_volume 615.043027
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mo Mo 2 0.666685 0.000000 0.906546 1
W W 2 0.666683 0.000000 0.527914 1
W W 2 0.333330 0.000000 0.717520 1
W W 2 0.333301 0.000000 0.345107 1
Se Se 2 0.666656 0.000000 0.667102 1
Se Se 2 0.666672 0.000000 0.767938 1
S S 2 0.666626 0.000000 0.299323 1
S S 2 0.333352 0.000000 0.952081 1
S S 2 0.333351 0.000000 0.573744 1
S S 2 0.333352 0.000000 0.860953 1
S S 2 0.333349 0.000000 0.482099 1
S S 2 0.666643 0.000000 0.390925 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-36885.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Pm'
_symmetry_Int_Tables_number 6
_symmetry_cell_setting monoclinic
_cell_length_a 4.139160
_cell_length_b 4.139218
_cell_length_c 4.139305
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000190
_cell_angle_gamma 90.000000
_cell_volume 70.918246
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Tl Tl 1 0.990021 0.500000 0.993980 1
Co Co 1 0.489993 0.000000 0.494006 1
F F 1 0.989992 0.000000 0.494005 1
F F 1 0.489999 0.500000 0.494002 1
F F 1 0.489996 0.000000 0.994009 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-37583.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Fm-3m'
_symmetry_Int_Tables_number 225
_symmetry_cell_setting cubic
_cell_length_a 5.977442
_cell_length_b 5.977442
_cell_length_c 5.977442
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 213.572858
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, -z'
4 'x, -y, -z'
5 'z, x, y'
6 'z, -x, -y'
7 '-z, -x, y'
8 '-z, x, -y'
9 'y, z, x'
10 '-y, z, -x'
11 'y, -z, -x'
12 '-y, -z, x'
13 'y, x, -z'
14 '-y, -x, -z'
15 'y, -x, z'
16 '-y, x, z'
17 'x, z, -y'
18 '-x, z, y'
19 '-x, -z, -y'
20 'x, -z, y'
21 'z, y, -x'
22 'z, -y, x'
23 '-z, y, x'
24 '-z, -y, -x'
25 '-x, -y, -z'
26 'x, y, -z'
27 'x, -y, z'
28 '-x, y, z'
29 '-z, -x, -y'
30 '-z, x, y'
31 'z, x, -y'
32 'z, -x, y'
33 '-y, -z, -x'
34 'y, -z, x'
35 '-y, z, x'
36 'y, z, -x'
37 '-y, -x, z'
38 'y, x, z'
39 '-y, x, -z'
40 'y, -x, -z'
41 '-x, -z, y'
42 'x, -z, -y'
43 'x, z, y'
44 '-x, z, -y'
45 '-z, -y, x'
46 '-z, y, -x'
47 'z, -y, -x'
48 'z, y, x'
49 'x, y+1/2, z+1/2'
50 '-x, -y+1/2, z+1/2'
51 '-x, y+1/2, -z+1/2'
52 'x, -y+1/2, -z+1/2'
53 'z, x+1/2, y+1/2'
54 'z, -x+1/2, -y+1/2'
55 '-z, -x+1/2, y+1/2'
56 '-z, x+1/2, -y+1/2'
57 'y, z+1/2, x+1/2'
58 '-y, z+1/2, -x+1/2'
59 'y, -z+1/2, -x+1/2'
60 '-y, -z+1/2, x+1/2'
61 'y, x+1/2, -z+1/2'
62 '-y, -x+1/2, -z+1/2'
63 'y, -x+1/2, z+1/2'
64 '-y, x+1/2, z+1/2'
65 'x, z+1/2, -y+1/2'
66 '-x, z+1/2, y+1/2'
67 '-x, -z+1/2, -y+1/2'
68 'x, -z+1/2, y+1/2'
69 'z, y+1/2, -x+1/2'
70 'z, -y+1/2, x+1/2'
71 '-z, y+1/2, x+1/2'
72 '-z, -y+1/2, -x+1/2'
73 '-x, -y+1/2, -z+1/2'
74 'x, y+1/2, -z+1/2'
75 'x, -y+1/2, z+1/2'
76 '-x, y+1/2, z+1/2'
77 '-z, -x+1/2, -y+1/2'
78 '-z, x+1/2, y+1/2'
79 'z, x+1/2, -y+1/2'
80 'z, -x+1/2, y+1/2'
81 '-y, -z+1/2, -x+1/2'
82 'y, -z+1/2, x+1/2'
83 '-y, z+1/2, x+1/2'
84 'y, z+1/2, -x+1/2'
85 '-y, -x+1/2, z+1/2'
86 'y, x+1/2, z+1/2'
87 '-y, x+1/2, -z+1/2'
88 'y, -x+1/2, -z+1/2'
89 '-x, -z+1/2, y+1/2'
90 'x, -z+1/2, -y+1/2'
91 'x, z+1/2, y+1/2'
92 '-x, z+1/2, -y+1/2'
93 '-z, -y+1/2, x+1/2'
94 '-z, y+1/2, -x+1/2'
95 'z, -y+1/2, -x+1/2'
96 'z, y+1/2, x+1/2'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, z+1/2'
99 '-x+1/2, y, -z+1/2'
100 'x+1/2, -y, -z+1/2'
101 'z+1/2, x, y+1/2'
102 'z+1/2, -x, -y+1/2'
103 '-z+1/2, -x, y+1/2'
104 '-z+1/2, x, -y+1/2'
105 'y+1/2, z, x+1/2'
106 '-y+1/2, z, -x+1/2'
107 'y+1/2, -z, -x+1/2'
108 '-y+1/2, -z, x+1/2'
109 'y+1/2, x, -z+1/2'
110 '-y+1/2, -x, -z+1/2'
111 'y+1/2, -x, z+1/2'
112 '-y+1/2, x, z+1/2'
113 'x+1/2, z, -y+1/2'
114 '-x+1/2, z, y+1/2'
115 '-x+1/2, -z, -y+1/2'
116 'x+1/2, -z, y+1/2'
117 'z+1/2, y, -x+1/2'
118 'z+1/2, -y, x+1/2'
119 '-z+1/2, y, x+1/2'
120 '-z+1/2, -y, -x+1/2'
121 '-x+1/2, -y, -z+1/2'
122 'x+1/2, y, -z+1/2'
123 'x+1/2, -y, z+1/2'
124 '-x+1/2, y, z+1/2'
125 '-z+1/2, -x, -y+1/2'
126 '-z+1/2, x, y+1/2'
127 'z+1/2, x, -y+1/2'
128 'z+1/2, -x, y+1/2'
129 '-y+1/2, -z, -x+1/2'
130 'y+1/2, -z, x+1/2'
131 '-y+1/2, z, x+1/2'
132 'y+1/2, z, -x+1/2'
133 '-y+1/2, -x, z+1/2'
134 'y+1/2, x, z+1/2'
135 '-y+1/2, x, -z+1/2'
136 'y+1/2, -x, -z+1/2'
137 '-x+1/2, -z, y+1/2'
138 'x+1/2, -z, -y+1/2'
139 'x+1/2, z, y+1/2'
140 '-x+1/2, z, -y+1/2'
141 '-z+1/2, -y, x+1/2'
142 '-z+1/2, y, -x+1/2'
143 'z+1/2, -y, -x+1/2'
144 'z+1/2, y, x+1/2'
145 'x+1/2, y+1/2, z'
146 '-x+1/2, -y+1/2, z'
147 '-x+1/2, y+1/2, -z'
148 'x+1/2, -y+1/2, -z'
149 'z+1/2, x+1/2, y'
150 'z+1/2, -x+1/2, -y'
151 '-z+1/2, -x+1/2, y'
152 '-z+1/2, x+1/2, -y'
153 'y+1/2, z+1/2, x'
154 '-y+1/2, z+1/2, -x'
155 'y+1/2, -z+1/2, -x'
156 '-y+1/2, -z+1/2, x'
157 'y+1/2, x+1/2, -z'
158 '-y+1/2, -x+1/2, -z'
159 'y+1/2, -x+1/2, z'
160 '-y+1/2, x+1/2, z'
161 'x+1/2, z+1/2, -y'
162 '-x+1/2, z+1/2, y'
163 '-x+1/2, -z+1/2, -y'
164 'x+1/2, -z+1/2, y'
165 'z+1/2, y+1/2, -x'
166 'z+1/2, -y+1/2, x'
167 '-z+1/2, y+1/2, x'
168 '-z+1/2, -y+1/2, -x'
169 '-x+1/2, -y+1/2, -z'
170 'x+1/2, y+1/2, -z'
171 'x+1/2, -y+1/2, z'
172 '-x+1/2, y+1/2, z'
173 '-z+1/2, -x+1/2, -y'
174 '-z+1/2, x+1/2, y'
175 'z+1/2, x+1/2, -y'
176 'z+1/2, -x+1/2, y'
177 '-y+1/2, -z+1/2, -x'
178 'y+1/2, -z+1/2, x'
179 '-y+1/2, z+1/2, x'
180 'y+1/2, z+1/2, -x'
181 '-y+1/2, -x+1/2, z'
182 'y+1/2, x+1/2, z'
183 '-y+1/2, x+1/2, -z'
184 'y+1/2, -x+1/2, -z'
185 '-x+1/2, -z+1/2, y'
186 'x+1/2, -z+1/2, -y'
187 'x+1/2, z+1/2, y'
188 '-x+1/2, z+1/2, -y'
189 '-z+1/2, -y+1/2, x'
190 '-z+1/2, y+1/2, -x'
191 'z+1/2, -y+1/2, -x'
192 'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V 4 0.000000 0.000000 0.000000 1
Fe Fe 4 0.500000 0.500000 0.500000 1
Ru Ru 8 0.250000 0.250000 0.250000 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-42300.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'C2'
_symmetry_Int_Tables_number 5
_symmetry_cell_setting monoclinic
_cell_length_a 5.592144
_cell_length_b 8.755606
_cell_length_c 8.787107
_cell_angle_alpha 90.000000
_cell_angle_beta 108.553375
_cell_angle_gamma 90.000000
_cell_volume 407.879123
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, -z'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li 4 0.830291 0.999932 0.660557 1
Li Li 4 0.669936 0.750048 0.839888 1
Mn Mn 2 0.000000 0.000001 0.000000 1
Mn Mn 4 0.663968 0.000011 0.327931 1
Cr Cr 4 0.665334 0.249997 0.830654 1
Cr Cr 2 0.000000 0.250000 0.500000 1
O O 4 0.680300 0.024376 0.831902 1
O O 2 0.000000 0.781644 0.000000 1
O O 4 0.672387 0.220546 0.326212 1
O O 2 0.000000 0.025582 0.500000 1
O O 4 0.848388 0.975618 0.168090 1
O O 2 0.000000 0.218356 0.000000 1
O O 4 0.346165 0.779478 0.673784 1
O O 2 0.000000 0.474422 0.500000 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-43424.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'C2/c'
_symmetry_Int_Tables_number 15
_symmetry_cell_setting monoclinic
_cell_length_a 8.057950
_cell_length_b 8.090396
_cell_length_c 5.830125
_cell_angle_alpha 90.000000
_cell_angle_beta 131.704957
_cell_angle_gamma 90.000000
_cell_volume 283.758536
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 '-x, -y, -z'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, y+1/2, -z+1/2'
7 '-x+1/2, -y+1/2, -z'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li 4 0.000000 0.000000 0.000000 1
Li Li 4 0.250000 0.250000 0.000000 1
Mn Mn 4 0.000000 0.500000 0.000000 1
Cu Cu 4 0.250000 0.250000 0.500000 1
O O 8 0.718397 0.001980 0.954780 1
O O 8 0.016298 0.734366 0.021492 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-45907.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'R-3m'
_symmetry_Int_Tables_number 166
_symmetry_cell_setting trigonal
_cell_length_a 3.002400
_cell_length_b 3.002400
_cell_length_c 72.933336
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 120.000000
_cell_volume 569.368925
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'y, x, -z'
5 'x-y, -y, -z'
6 '-x, -x+y, -z'
7 '-x, -y, -z'
8 'y, -x+y, -z'
9 'x-y, x, -z'
10 '-y, -x, z'
11 '-x+y, y, z'
12 'x, x-y, z'
13 'x+2/3, y+1/3, z+1/3'
14 '-y+2/3, x-y+1/3, z+1/3'
15 '-x+y+2/3, -x+1/3, z+1/3'
16 'y+2/3, x+1/3, -z+1/3'
17 'x-y+2/3, -y+1/3, -z+1/3'
18 '-x+2/3, -x+y+1/3, -z+1/3'
19 '-x+2/3, -y+1/3, -z+1/3'
20 'y+2/3, -x+y+1/3, -z+1/3'
21 'x-y+2/3, x+1/3, -z+1/3'
22 '-y+2/3, -x+1/3, z+1/3'
23 '-x+y+2/3, y+1/3, z+1/3'
24 'x+2/3, x-y+1/3, z+1/3'
25 'x+1/3, y+2/3, z+2/3'
26 '-y+1/3, x-y+2/3, z+2/3'
27 '-x+y+1/3, -x+2/3, z+2/3'
28 'y+1/3, x+2/3, -z+2/3'
29 'x-y+1/3, -y+2/3, -z+2/3'
30 '-x+1/3, -x+y+2/3, -z+2/3'
31 '-x+1/3, -y+2/3, -z+2/3'
32 'y+1/3, -x+y+2/3, -z+2/3'
33 'x-y+1/3, x+2/3, -z+2/3'
34 '-y+1/3, -x+2/3, z+2/3'
35 '-x+y+1/3, y+2/3, z+2/3'
36 'x+1/3, x-y+2/3, z+2/3'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Zn Zn 6 0.000000 0.000000 0.100609 1
Zn Zn 3 0.000000 0.000000 0.000000 1
Ni Ni 6 0.000000 0.000000 0.800990 1
Ni Ni 6 0.000000 0.000000 0.400147 1
Ni Ni 3 0.000000 0.000000 0.500000 1
Ni Ni 6 0.000000 0.000000 0.299534 1
O O 6 0.000000 0.000000 0.150554 1
O O 6 0.000000 0.000000 0.249977 1
O O 6 0.000000 0.000000 0.050310 1
O O 6 0.000000 0.000000 0.350596 1
O O 6 0.000000 0.000000 0.451229 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-47532.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'P2/m'
_symmetry_Int_Tables_number 10
_symmetry_cell_setting monoclinic
_cell_length_a 5.343986
_cell_length_b 3.078251
_cell_length_c 7.531201
_cell_angle_alpha 90.000000
_cell_angle_beta 90.116449
_cell_angle_gamma 90.000000
_cell_volume 123.889003
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y, -z'
3 '-x, -y, -z'
4 'x, -y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mn Mn 2 0.330707 0.000000 0.662283 1
Mn Mn 1 0.500000 0.500000 0.000000 1
Mn Mn 1 0.000000 0.000000 0.000000 1
Fe Fe 2 0.835235 0.500000 0.664951 1
O O 2 0.667897 0.000000 0.829994 1
O O 2 0.166981 0.500000 0.832570 1
O O 1 0.500000 0.500000 0.500000 1
O O 1 0.000000 0.000000 0.500000 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-50935.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Pm'
_symmetry_Int_Tables_number 6
_symmetry_cell_setting monoclinic
_cell_length_a 3.275877
_cell_length_b 12.022365
_cell_length_c 3.275934
_cell_angle_alpha 90.000000
_cell_angle_beta 119.998614
_cell_angle_gamma 90.000000
_cell_volume 111.735027
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Al Al 1 0.666664 0.500000 0.333276 1
Al Al 1 0.333337 0.000000 0.666625 1
In In 2 0.999999 0.750002 1.000000 1
O O 1 0.999999 0.500000 0.999942 1
O O 1 0.000002 0.000000 0.999965 1
O O 2 0.666657 0.342073 0.333341 1
O O 2 0.333342 0.157923 0.666662 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-59313.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Ia-3d'
_symmetry_Int_Tables_number 230
_symmetry_cell_setting cubic
_cell_length_a 11.932675
_cell_length_b 11.932675
_cell_length_c 11.932675
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 1699.078623
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z+1/2'
4 'x+1/2, -y+1/2, -z'
5 'z, x, y'
6 'z+1/2, -x+1/2, -y'
7 '-z+1/2, -x, y+1/2'
8 '-z, x+1/2, -y+1/2'
9 'y, z, x'
10 '-y, z+1/2, -x+1/2'
11 'y+1/2, -z+1/2, -x'
12 '-y+1/2, -z, x+1/2'
13 'y+3/4, x+1/4, -z+1/4'
14 '-y+3/4, -x+3/4, -z+3/4'
15 'y+1/4, -x+1/4, z+3/4'
16 '-y+1/4, x+3/4, z+1/4'
17 'x+3/4, z+1/4, -y+1/4'
18 '-x+1/4, z+3/4, y+1/4'
19 '-x+3/4, -z+3/4, -y+3/4'
20 'x+1/4, -z+1/4, y+3/4'
21 'z+3/4, y+1/4, -x+1/4'
22 'z+1/4, -y+1/4, x+3/4'
23 '-z+1/4, y+3/4, x+1/4'
24 '-z+3/4, -y+3/4, -x+3/4'
25 '-x, -y, -z'
26 'x+1/2, y, -z+1/2'
27 'x, -y+1/2, z+1/2'
28 '-x+1/2, y+1/2, z'
29 '-z, -x, -y'
30 '-z+1/2, x+1/2, y'
31 'z+1/2, x, -y+1/2'
32 'z, -x+1/2, y+1/2'
33 '-y, -z, -x'
34 'y, -z+1/2, x+1/2'
35 '-y+1/2, z+1/2, x'
36 'y+1/2, z, -x+1/2'
37 '-y+1/4, -x+3/4, z+3/4'
38 'y+1/4, x+1/4, z+1/4'
39 '-y+3/4, x+3/4, -z+1/4'
40 'y+3/4, -x+1/4, -z+3/4'
41 '-x+1/4, -z+3/4, y+3/4'
42 'x+3/4, -z+1/4, -y+3/4'
43 'x+1/4, z+1/4, y+1/4'
44 '-x+3/4, z+3/4, -y+1/4'
45 '-z+1/4, -y+3/4, x+3/4'
46 '-z+3/4, y+3/4, -x+1/4'
47 'z+3/4, -y+1/4, -x+3/4'
48 'z+1/4, y+1/4, x+1/4'
49 'x+1/2, y+1/2, z+1/2'
50 '-x+1, -y+1/2, z+1'
51 '-x+1/2, y+1, -z+1'
52 'x+1, -y+1, -z+1/2'
53 'z+1/2, x+1/2, y+1/2'
54 'z+1, -x+1, -y+1/2'
55 '-z+1, -x+1/2, y+1'
56 '-z+1/2, x+1, -y+1'
57 'y+1/2, z+1/2, x+1/2'
58 '-y+1/2, z+1, -x+1'
59 'y+1, -z+1, -x+1/2'
60 '-y+1, -z+1/2, x+1'
61 'y+5/4, x+3/4, -z+3/4'
62 '-y+5/4, -x+5/4, -z+5/4'
63 'y+3/4, -x+3/4, z+5/4'
64 '-y+3/4, x+5/4, z+3/4'
65 'x+5/4, z+3/4, -y+3/4'
66 '-x+3/4, z+5/4, y+3/4'
67 '-x+5/4, -z+5/4, -y+5/4'
68 'x+3/4, -z+3/4, y+5/4'
69 'z+5/4, y+3/4, -x+3/4'
70 'z+3/4, -y+3/4, x+5/4'
71 '-z+3/4, y+5/4, x+3/4'
72 '-z+5/4, -y+5/4, -x+5/4'
73 '-x+1/2, -y+1/2, -z+1/2'
74 'x+1, y+1/2, -z+1'
75 'x+1/2, -y+1, z+1'
76 '-x+1, y+1, z+1/2'
77 '-z+1/2, -x+1/2, -y+1/2'
78 '-z+1, x+1, y+1/2'
79 'z+1, x+1/2, -y+1'
80 'z+1/2, -x+1, y+1'
81 '-y+1/2, -z+1/2, -x+1/2'
82 'y+1/2, -z+1, x+1'
83 '-y+1, z+1, x+1/2'
84 'y+1, z+1/2, -x+1'
85 '-y+3/4, -x+5/4, z+5/4'
86 'y+3/4, x+3/4, z+3/4'
87 '-y+5/4, x+5/4, -z+3/4'
88 'y+5/4, -x+3/4, -z+5/4'
89 '-x+3/4, -z+5/4, y+5/4'
90 'x+5/4, -z+3/4, -y+5/4'
91 'x+3/4, z+3/4, y+3/4'
92 '-x+5/4, z+5/4, -y+3/4'
93 '-z+3/4, -y+5/4, x+5/4'
94 '-z+5/4, y+5/4, -x+3/4'
95 'z+5/4, -y+3/4, -x+5/4'
96 'z+3/4, y+3/4, x+3/4'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca 24 0.125000 0.000000 0.250000 1
Al Al 16 0.000000 0.000000 0.000000 1
Si Si 24 0.375000 0.000000 0.250000 1
O O 96 0.151095 0.962037 0.045514 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-62168.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Pnma'
_symmetry_Int_Tables_number 62
_symmetry_cell_setting orthorhombic
_cell_length_a 5.090013
_cell_length_b 4.920858
_cell_length_c 14.490952
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 362.958239
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x+1/2, -y, z+1/2'
3 '-x, y+1/2, -z'
4 'x+1/2, -y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x+1/2, y, -z+1/2'
7 'x, -y+1/2, z'
8 '-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Hf Hf 4 0.156423 0.250000 0.598895 1
Au Au 4 0.173881 0.250000 0.195130 1
Au Au 4 0.154963 0.250000 0.400932 1
Au Au 4 0.157036 0.250000 0.798177 1
Au Au 4 0.160491 0.250000 0.998295 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-85365.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'P4/mmm'
_symmetry_Int_Tables_number 123
_symmetry_cell_setting tetragonal
_cell_length_a 5.681023
_cell_length_b 5.681023
_cell_length_c 5.667377
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 182.909016
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-y, x, z'
4 'y, -x, z'
5 '-x, y, -z'
6 'x, -y, -z'
7 'y, x, -z'
8 '-y, -x, -z'
9 '-x, -y, -z'
10 'x, y, -z'
11 'y, -x, -z'
12 '-y, x, -z'
13 'x, -y, z'
14 '-x, y, z'
15 '-y, -x, z'
16 'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Fe Fe 8 0.249779 0.249779 0.249943 1
Fe Fe 1 0.500000 0.500000 0.000000 1
Fe Fe 1 0.500000 0.500000 0.500000 1
Fe Fe 1 0.000000 0.000000 0.500000 1
Co Co 2 0.000000 0.500000 0.000000 1
Co Co 2 0.000000 0.500000 0.500000 1
Co Co 1 0.000000 0.000000 0.000000 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-86205.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Im-3'
_symmetry_Int_Tables_number 204
_symmetry_cell_setting cubic
_cell_length_a 9.442214
_cell_length_b 9.442214
_cell_length_c 9.442214
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 841.824379
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, -z'
4 'x, -y, -z'
5 'z, x, y'
6 'z, -x, -y'
7 '-z, -x, y'
8 '-z, x, -y'
9 'y, z, x'
10 '-y, z, -x'
11 'y, -z, -x'
12 '-y, -z, x'
13 '-x, -y, -z'
14 'x, y, -z'
15 'x, -y, z'
16 '-x, y, z'
17 '-z, -x, -y'
18 '-z, x, y'
19 'z, x, -y'
20 'z, -x, y'
21 '-y, -z, -x'
22 'y, -z, x'
23 '-y, z, x'
24 'y, z, -x'
25 'x+1/2, y+1/2, z+1/2'
26 '-x+1/2, -y+1/2, z+1/2'
27 '-x+1/2, y+1/2, -z+1/2'
28 'x+1/2, -y+1/2, -z+1/2'
29 'z+1/2, x+1/2, y+1/2'
30 'z+1/2, -x+1/2, -y+1/2'
31 '-z+1/2, -x+1/2, y+1/2'
32 '-z+1/2, x+1/2, -y+1/2'
33 'y+1/2, z+1/2, x+1/2'
34 '-y+1/2, z+1/2, -x+1/2'
35 'y+1/2, -z+1/2, -x+1/2'
36 '-y+1/2, -z+1/2, x+1/2'
37 '-x+1/2, -y+1/2, -z+1/2'
38 'x+1/2, y+1/2, -z+1/2'
39 'x+1/2, -y+1/2, z+1/2'
40 '-x+1/2, y+1/2, z+1/2'
41 '-z+1/2, -x+1/2, -y+1/2'
42 '-z+1/2, x+1/2, y+1/2'
43 'z+1/2, x+1/2, -y+1/2'
44 'z+1/2, -x+1/2, y+1/2'
45 '-y+1/2, -z+1/2, -x+1/2'
46 'y+1/2, -z+1/2, x+1/2'
47 '-y+1/2, z+1/2, x+1/2'
48 'y+1/2, z+1/2, -x+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Sm Sm 2 0.000000 0.000000 0.000000 1
Sb Sb 24 0.000000 0.337974 0.155972 1
Os Os 8 0.250000 0.250000 0.250000 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-97915.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Fm-3m'
_symmetry_Int_Tables_number 225
_symmetry_cell_setting cubic
_cell_length_a 17.515341
_cell_length_b 17.515341
_cell_length_c 17.515341
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 5373.481742
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x, y, -z'
4 'x, -y, -z'
5 'z, x, y'
6 'z, -x, -y'
7 '-z, -x, y'
8 '-z, x, -y'
9 'y, z, x'
10 '-y, z, -x'
11 'y, -z, -x'
12 '-y, -z, x'
13 'y, x, -z'
14 '-y, -x, -z'
15 'y, -x, z'
16 '-y, x, z'
17 'x, z, -y'
18 '-x, z, y'
19 '-x, -z, -y'
20 'x, -z, y'
21 'z, y, -x'
22 'z, -y, x'
23 '-z, y, x'
24 '-z, -y, -x'
25 '-x, -y, -z'
26 'x, y, -z'
27 'x, -y, z'
28 '-x, y, z'
29 '-z, -x, -y'
30 '-z, x, y'
31 'z, x, -y'
32 'z, -x, y'
33 '-y, -z, -x'
34 'y, -z, x'
35 '-y, z, x'
36 'y, z, -x'
37 '-y, -x, z'
38 'y, x, z'
39 '-y, x, -z'
40 'y, -x, -z'
41 '-x, -z, y'
42 'x, -z, -y'
43 'x, z, y'
44 '-x, z, -y'
45 '-z, -y, x'
46 '-z, y, -x'
47 'z, -y, -x'
48 'z, y, x'
49 'x, y+1/2, z+1/2'
50 '-x, -y+1/2, z+1/2'
51 '-x, y+1/2, -z+1/2'
52 'x, -y+1/2, -z+1/2'
53 'z, x+1/2, y+1/2'
54 'z, -x+1/2, -y+1/2'
55 '-z, -x+1/2, y+1/2'
56 '-z, x+1/2, -y+1/2'
57 'y, z+1/2, x+1/2'
58 '-y, z+1/2, -x+1/2'
59 'y, -z+1/2, -x+1/2'
60 '-y, -z+1/2, x+1/2'
61 'y, x+1/2, -z+1/2'
62 '-y, -x+1/2, -z+1/2'
63 'y, -x+1/2, z+1/2'
64 '-y, x+1/2, z+1/2'
65 'x, z+1/2, -y+1/2'
66 '-x, z+1/2, y+1/2'
67 '-x, -z+1/2, -y+1/2'
68 'x, -z+1/2, y+1/2'
69 'z, y+1/2, -x+1/2'
70 'z, -y+1/2, x+1/2'
71 '-z, y+1/2, x+1/2'
72 '-z, -y+1/2, -x+1/2'
73 '-x, -y+1/2, -z+1/2'
74 'x, y+1/2, -z+1/2'
75 'x, -y+1/2, z+1/2'
76 '-x, y+1/2, z+1/2'
77 '-z, -x+1/2, -y+1/2'
78 '-z, x+1/2, y+1/2'
79 'z, x+1/2, -y+1/2'
80 'z, -x+1/2, y+1/2'
81 '-y, -z+1/2, -x+1/2'
82 'y, -z+1/2, x+1/2'
83 '-y, z+1/2, x+1/2'
84 'y, z+1/2, -x+1/2'
85 '-y, -x+1/2, z+1/2'
86 'y, x+1/2, z+1/2'
87 '-y, x+1/2, -z+1/2'
88 'y, -x+1/2, -z+1/2'
89 '-x, -z+1/2, y+1/2'
90 'x, -z+1/2, -y+1/2'
91 'x, z+1/2, y+1/2'
92 '-x, z+1/2, -y+1/2'
93 '-z, -y+1/2, x+1/2'
94 '-z, y+1/2, -x+1/2'
95 'z, -y+1/2, -x+1/2'
96 'z, y+1/2, x+1/2'
97 'x+1/2, y, z+1/2'
98 '-x+1/2, -y, z+1/2'
99 '-x+1/2, y, -z+1/2'
100 'x+1/2, -y, -z+1/2'
101 'z+1/2, x, y+1/2'
102 'z+1/2, -x, -y+1/2'
103 '-z+1/2, -x, y+1/2'
104 '-z+1/2, x, -y+1/2'
105 'y+1/2, z, x+1/2'
106 '-y+1/2, z, -x+1/2'
107 'y+1/2, -z, -x+1/2'
108 '-y+1/2, -z, x+1/2'
109 'y+1/2, x, -z+1/2'
110 '-y+1/2, -x, -z+1/2'
111 'y+1/2, -x, z+1/2'
112 '-y+1/2, x, z+1/2'
113 'x+1/2, z, -y+1/2'
114 '-x+1/2, z, y+1/2'
115 '-x+1/2, -z, -y+1/2'
116 'x+1/2, -z, y+1/2'
117 'z+1/2, y, -x+1/2'
118 'z+1/2, -y, x+1/2'
119 '-z+1/2, y, x+1/2'
120 '-z+1/2, -y, -x+1/2'
121 '-x+1/2, -y, -z+1/2'
122 'x+1/2, y, -z+1/2'
123 'x+1/2, -y, z+1/2'
124 '-x+1/2, y, z+1/2'
125 '-z+1/2, -x, -y+1/2'
126 '-z+1/2, x, y+1/2'
127 'z+1/2, x, -y+1/2'
128 'z+1/2, -x, y+1/2'
129 '-y+1/2, -z, -x+1/2'
130 'y+1/2, -z, x+1/2'
131 '-y+1/2, z, x+1/2'
132 'y+1/2, z, -x+1/2'
133 '-y+1/2, -x, z+1/2'
134 'y+1/2, x, z+1/2'
135 '-y+1/2, x, -z+1/2'
136 'y+1/2, -x, -z+1/2'
137 '-x+1/2, -z, y+1/2'
138 'x+1/2, -z, -y+1/2'
139 'x+1/2, z, y+1/2'
140 '-x+1/2, z, -y+1/2'
141 '-z+1/2, -y, x+1/2'
142 '-z+1/2, y, -x+1/2'
143 'z+1/2, -y, -x+1/2'
144 'z+1/2, y, x+1/2'
145 'x+1/2, y+1/2, z'
146 '-x+1/2, -y+1/2, z'
147 '-x+1/2, y+1/2, -z'
148 'x+1/2, -y+1/2, -z'
149 'z+1/2, x+1/2, y'
150 'z+1/2, -x+1/2, -y'
151 '-z+1/2, -x+1/2, y'
152 '-z+1/2, x+1/2, -y'
153 'y+1/2, z+1/2, x'
154 '-y+1/2, z+1/2, -x'
155 'y+1/2, -z+1/2, -x'
156 '-y+1/2, -z+1/2, x'
157 'y+1/2, x+1/2, -z'
158 '-y+1/2, -x+1/2, -z'
159 'y+1/2, -x+1/2, z'
160 '-y+1/2, x+1/2, z'
161 'x+1/2, z+1/2, -y'
162 '-x+1/2, z+1/2, y'
163 '-x+1/2, -z+1/2, -y'
164 'x+1/2, -z+1/2, y'
165 'z+1/2, y+1/2, -x'
166 'z+1/2, -y+1/2, x'
167 '-z+1/2, y+1/2, x'
168 '-z+1/2, -y+1/2, -x'
169 '-x+1/2, -y+1/2, -z'
170 'x+1/2, y+1/2, -z'
171 'x+1/2, -y+1/2, z'
172 '-x+1/2, y+1/2, z'
173 '-z+1/2, -x+1/2, -y'
174 '-z+1/2, x+1/2, y'
175 'z+1/2, x+1/2, -y'
176 'z+1/2, -x+1/2, y'
177 '-y+1/2, -z+1/2, -x'
178 'y+1/2, -z+1/2, x'
179 '-y+1/2, z+1/2, x'
180 'y+1/2, z+1/2, -x'
181 '-y+1/2, -x+1/2, z'
182 'y+1/2, x+1/2, z'
183 '-y+1/2, x+1/2, -z'
184 'y+1/2, -x+1/2, -z'
185 '-x+1/2, -z+1/2, y'
186 'x+1/2, -z+1/2, -y'
187 'x+1/2, z+1/2, y'
188 '-x+1/2, z+1/2, -y'
189 '-z+1/2, -y+1/2, x'
190 '-z+1/2, y+1/2, -x'
191 'z+1/2, -y+1/2, -x'
192 'z+1/2, y+1/2, x'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ba Ba 32 0.894851 0.894851 0.894851 1
Ba Ba 24 0.293124 0.000000 0.000000 1
Na Na 24 0.000000 0.250000 0.250000 1
Na Na 32 0.328951 0.328951 0.328951 1
Li Li 4 0.000000 0.000000 0.000000 1
N N 24 0.149745 0.000000 0.000000 1
#END
================================================
FILE: pyxtal/database/cifs/JVASP-98225.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 1.1.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at U. North Carolina at Charlotte #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'P21/c'
_symmetry_Int_Tables_number 14
_symmetry_cell_setting monoclinic
_cell_length_a 14.224691
_cell_length_b 7.296352
_cell_length_c 13.439607
_cell_angle_alpha 90.000000
_cell_angle_beta 113.310367
_cell_angle_gamma 90.000000
_cell_volume 1281.017720
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
K K 4 0.844917 0.125438 0.557464 1
K K 4 0.885334 0.633868 0.359678 1
K K 4 0.397361 0.296066 0.039071 1
K K 4 0.345421 0.568666 0.307267 1
Bi Bi 4 0.925982 0.353570 0.822632 1
Bi Bi 4 0.116599 0.386377 0.371659 1
Bi Bi 4 0.386988 0.060897 0.271849 1
Bi Bi 4 0.580017 0.291310 0.391448 1
#END
================================================
FILE: pyxtal/database/cifs/LAGNAL.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_III
_audit_block_doi 10.5517/cc1krrbd
_database_code_depnum_ccdc_archive 'CCDC 1452794'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1107/S2056989016002516 2016
_audit_update_record
;
2016-02-10 deposited with the CCDC. 2020-08-10 downloaded from the CCDC.
;
_publcif_datablock.id {e36841c8-0f44-4f8c-8b4e-16409682ab03}
# clave Lab: Bis-Iminas IV-R
# clave original: bimivr (ICUAP)
# clave refinamiento: BIM-IV-R_MO (IFUAP)
_database_code_CAS ?
_database_code_CSD ?
_audit_creation_method SHELXL-2014/7
_shelx_SHELXL_version_number 2014/7
_audit_creation_date 2016-01-07
_chemical_name_systematic
;
2,5-Bis[((R)-(-)-(4-fluoro)phenylethyl)iminomethyl]thiophene
;
_chemical_name_common ?
_chemical_melting_point 420
_chemical_formula_moiety 'C22 H20 F2 N2 S'
_chemical_formula_sum 'C22 H20 F2 N2 S'
_chemical_formula_weight 382.46
_chemical_compound_source ?
_chemical_absolute_configuration ad
_chemical_optical_rotation '[\a]^20^~D~ = -542.5 (c=1, CHCl~3~)'
_chemical_properties_physical ?
_chemical_properties_biological ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_space_group_crystal_system orthorhombic
_space_group_IT_number 18
_space_group_name_H-M_alt 'P 21 21 2'
_space_group_name_Hall 'P 2 2ab'
_shelx_space_group_comment ?
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
_cell_length_a 21.1153(16)
_cell_length_b 7.7846(6)
_cell_length_c 6.1343(5)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1008.32(14)
_cell_formula_units_Z 2
_cell_measurement_temperature 298(2)
_cell_measurement_reflns_used 2744
_cell_measurement_theta_max 23.1870
_cell_measurement_theta_min 3.8190
_exptl_crystal_description prism
_exptl_crystal_colour colourless
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_density_diffrn 1.260
_exptl_crystal_F_000 400
_exptl_transmission_factor_min ?
_exptl_transmission_factor_max ?
_exptl_crystal_size_max 0.8923
_exptl_crystal_size_mid 0.4743
_exptl_crystal_size_min 0.3253
_exptl_absorpt_coefficient_mu 0.186
_shelx_estimated_absorpt_T_min ?
_shelx_estimated_absorpt_T_max ?
_exptl_absorpt_correction_type analytical
_exptl_absorpt_correction_T_min 0.904
_exptl_absorpt_correction_T_max 0.958
_exptl_absorpt_process_details 'CrysAlisPro, (Agilent, 2013)'
_diffrn_ambient_temperature 298(2)
_diffrn_ambient_environment air
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_source 'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Agilent Xcalibur (Atlas, Gemini)'
_diffrn_detector 'CCD plate'
_diffrn_detector_type Atlas
_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean 10.5564
_diffrn_reflns_number 12336
_diffrn_reflns_av_unetI/netI 0.0421
_diffrn_reflns_av_R_equivalents 0.0578
_diffrn_reflns_limit_h_min -26
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_l_min -7
_diffrn_reflns_limit_l_max 7
_diffrn_reflns_theta_min 3.842
_diffrn_reflns_theta_max 26.368
_diffrn_reflns_theta_full 25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_orient_matrix_UB_11 -0.0295565000
_diffrn_orient_matrix_UB_12 0.0379686000
_diffrn_orient_matrix_UB_13 0.0263684000
_diffrn_orient_matrix_UB_21 0.0141479000
_diffrn_orient_matrix_UB_22 0.0825776000
_diffrn_orient_matrix_UB_23 -0.0037781000
_diffrn_orient_matrix_UB_31 -0.0073881000
_diffrn_orient_matrix_UB_32 0.0061226000
_diffrn_orient_matrix_UB_33 -0.1125503000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
1 omega -60.00 -14.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- -11.2235 -57.0000 -150.0000 46
#__ type_ start__ end____ width___ exp.time_
2 omega -1.00 80.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 13.2548 38.0000 -180.0000 81
#__ type_ start__ end____ width___ exp.time_
3 omega -100.00 -53.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- -11.2235 178.0000 -120.0000 47
#__ type_ start__ end____ width___ exp.time_
4 omega -90.00 22.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- -11.2235 -77.0000 -30.0000 112
#__ type_ start__ end____ width___ exp.time_
5 omega -25.00 55.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 13.2548 -99.0000 -120.0000 80
#__ type_ start__ end____ width___ exp.time_
6 omega -63.00 1.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 13.2548 -38.0000 0.0000 64
#__ type_ start__ end____ width___ exp.time_
7 omega -25.00 55.00 1.0000 1.0000
omega____ theta____ kappa____ phi______ frames
- 13.2548 -99.0000 150.0000 80
;
_reflns_number_total 2067
_reflns_number_gt 1591
_reflns_threshold_expression 'I > 2\s(I)'
_reflns_Friedel_coverage 0.678
_reflns_Friedel_fraction_max 1.000
_reflns_Friedel_fraction_full 1.000
_reflns_special_details ?
_computing_data_collection 'CrysAlis PRO (Agilent, 2013)'
_computing_cell_refinement 'CrysAlis PRO'
_computing_data_reduction 'CrysAlis PRO'
_computing_structure_solution 'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics 'MERCURY (Macrae et al., 2008)'
_computing_publication_material SHELXL-2014/7
_refine_special_details ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0384P)^2^+0.0613P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef .
_refine_ls_abs_structure_details
;
Flack x determined using 518 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons et al., 2013).
;
_refine_ls_abs_structure_Flack 0.07(6)
_refine_ls_number_reflns 2067
_refine_ls_number_parameters 124
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0704
_refine_ls_R_factor_gt 0.0439
_refine_ls_wR_factor_ref 0.0918
_refine_ls_wR_factor_gt 0.0820
_refine_ls_goodness_of_fit_ref 1.061
_refine_ls_restrained_S_all 1.061
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.5000 0.0000 1.06817(15) 0.0479(3) Uani 1 2 d S T P . .
F1 F 0.85802(10) 0.3203(3) 0.5731(5) 0.1163(9) Uani 1 1 d . . . . .
N1 N 0.58698(11) 0.3119(3) 1.0120(4) 0.0498(6) Uani 1 1 d . . . . .
C2 C 0.56853(13) 0.2830(4) 1.2046(5) 0.0479(8) Uani 1 1 d . . . . .
H2A H 0.5795 0.3610 1.3130 0.057 Uiso 1 1 calc R U . . .
C3 C 0.53102(13) 0.1344(4) 1.2646(4) 0.0461(8) Uani 1 1 d . . . . .
C4 C 0.51751(14) 0.0774(4) 1.4690(4) 0.0556(8) Uani 1 1 d . . . . .
H4A H 0.5300 0.1342 1.5953 0.067 Uiso 1 1 calc R U . . .
C5 C 0.62513(14) 0.4679(4) 0.9770(5) 0.0568(8) Uani 1 1 d . . . . .
H5A H 0.6336 0.5216 1.1185 0.068 Uiso 1 1 calc R U . . .
C6 C 0.58661(16) 0.5931(5) 0.8368(7) 0.0829(12) Uani 1 1 d . . . . .
H6A H 0.5476 0.6200 0.9094 0.124 Uiso 1 1 calc R U . . .
H6B H 0.5777 0.5412 0.6983 0.124 Uiso 1 1 calc R U . . .
H6C H 0.6105 0.6967 0.8149 0.124 Uiso 1 1 calc R U . . .
C7 C 0.68777(14) 0.4223(3) 0.8702(5) 0.0462(7) Uani 1 1 d . . . . .
C8 C 0.74419(15) 0.4799(4) 0.9563(5) 0.0577(8) Uani 1 1 d . . . . .
H8A H 0.7436 0.5427 1.0852 0.069 Uiso 1 1 calc R U . . .
C9 C 0.80144(15) 0.4470(4) 0.8567(7) 0.0697(10) Uani 1 1 d . . . . .
H9A H 0.8391 0.4873 0.9163 0.084 Uiso 1 1 calc R U . . .
C10 C 0.80134(17) 0.3551(5) 0.6707(7) 0.0689(10) Uani 1 1 d . . . . .
C11 C 0.74733(18) 0.2932(4) 0.5777(5) 0.0654(9) Uani 1 1 d . . . . .
H11A H 0.7489 0.2301 0.4491 0.078 Uiso 1 1 calc R U . . .
C12 C 0.69042(15) 0.3265(4) 0.6789(5) 0.0543(8) Uani 1 1 d . . . . .
H12A H 0.6532 0.2843 0.6184 0.065 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0499(6) 0.0559(6) 0.0379(5) 0.000 0.000 -0.0056(6)
F1 0.0687(14) 0.1167(19) 0.164(2) -0.030(2) 0.0485(15) -0.0047(14)
N1 0.0452(14) 0.0502(15) 0.0540(16) -0.0028(11) 0.0032(11) -0.0082(12)
C2 0.0405(16) 0.054(2) 0.0489(18) -0.0073(16) -0.0043(14) -0.0028(15)
C3 0.0388(15) 0.0544(19) 0.0452(17) -0.0024(14) -0.0013(13) -0.0011(15)
C4 0.056(2) 0.071(2) 0.0396(15) -0.0040(14) -0.0020(13) -0.0115(15)
C5 0.0545(18) 0.0513(19) 0.0647(18) -0.0111(16) 0.0112(15) -0.0104(16)
C6 0.065(2) 0.060(2) 0.123(3) 0.016(2) 0.023(2) 0.0111(19)
C7 0.0468(17) 0.0403(15) 0.0514(17) 0.0001(13) 0.0002(14) -0.0063(14)
C8 0.0576(19) 0.0492(17) 0.0662(19) -0.0104(18) 0.0002(16) -0.0090(17)
C9 0.047(2) 0.064(2) 0.099(3) -0.007(2) -0.0023(19) -0.0114(17)
C10 0.054(2) 0.058(2) 0.095(3) 0.001(2) 0.021(2) -0.0009(18)
C11 0.075(2) 0.063(2) 0.0577(19) -0.0053(18) 0.011(2) 0.000(2)
C12 0.0499(18) 0.0573(19) 0.0557(18) -0.0020(16) -0.0063(16) -0.0058(17)
_geom_special_details ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C3 1.725(3) 2_655 ?
S1 C3 1.725(3) . ?
F1 C10 1.365(4) . ?
N1 C2 1.264(4) . ?
N1 C5 1.473(4) . ?
C2 C3 1.450(4) . ?
C2 H2A 0.9300 . ?
C3 C4 1.360(4) . ?
C4 C4 1.414(6) 2_655 ?
C4 H4A 0.9300 . ?
C5 C7 1.518(4) . ?
C5 C6 1.533(5) . ?
C5 H5A 0.9800 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.378(4) . ?
C7 C12 1.392(4) . ?
C8 C9 1.378(4) . ?
C8 H8A 0.9300 . ?
C9 C10 1.347(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.363(5) . ?
C11 C12 1.377(4) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 S1 C3 91.4(2) 2_655 . ?
C2 N1 C5 116.8(3) . . ?
N1 C2 C3 123.2(3) . . ?
N1 C2 H2A 118.4 . . ?
C3 C2 H2A 118.4 . . ?
C4 C3 C2 127.5(3) . . ?
C4 C3 S1 111.5(2) . . ?
C2 C3 S1 120.9(2) . . ?
C3 C4 C4 112.81(18) . 2_655 ?
C3 C4 H4A 123.6 . . ?
C4 C4 H4A 123.6 2_655 . ?
N1 C5 C7 110.3(2) . . ?
N1 C5 C6 108.4(2) . . ?
C7 C5 C6 111.6(2) . . ?
N1 C5 H5A 108.8 . . ?
C7 C5 H5A 108.8 . . ?
C6 C5 H5A 108.8 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 C12 117.6(3) . . ?
C8 C7 C5 120.8(3) . . ?
C12 C7 C5 121.6(3) . . ?
C7 C8 C9 121.9(3) . . ?
C7 C8 H8A 119.1 . . ?
C9 C8 H8A 119.1 . . ?
C10 C9 C8 118.2(3) . . ?
C10 C9 H9A 120.9 . . ?
C8 C9 H9A 120.9 . . ?
C9 C10 C11 122.9(3) . . ?
C9 C10 F1 118.4(3) . . ?
C11 C10 F1 118.7(3) . . ?
C10 C11 C12 118.4(3) . . ?
C10 C11 H11A 120.8 . . ?
C12 C11 H11A 120.8 . . ?
C11 C12 C7 121.1(3) . . ?
C11 C12 H12A 119.5 . . ?
C7 C12 H12A 119.5 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C2 C3 -179.6(2) . . . . ?
N1 C2 C3 C4 168.6(3) . . . . ?
N1 C2 C3 S1 -8.7(4) . . . . ?
C3 S1 C3 C4 -0.29(16) 2_655 . . . ?
C3 S1 C3 C2 177.4(3) 2_655 . . . ?
C2 C3 C4 C4 -176.7(3) . . . 2_655 ?
S1 C3 C4 C4 0.8(4) . . . 2_655 ?
C2 N1 C5 C7 124.5(3) . . . . ?
C2 N1 C5 C6 -113.0(3) . . . . ?
N1 C5 C7 C8 -129.0(3) . . . . ?
C6 C5 C7 C8 110.4(3) . . . . ?
N1 C5 C7 C12 53.2(4) . . . . ?
C6 C5 C7 C12 -67.4(4) . . . . ?
C12 C7 C8 C9 1.0(5) . . . . ?
C5 C7 C8 C9 -176.9(3) . . . . ?
C7 C8 C9 C10 -0.4(5) . . . . ?
C8 C9 C10 C11 -0.2(5) . . . . ?
C8 C9 C10 F1 -179.1(3) . . . . ?
C9 C10 C11 C12 0.0(6) . . . . ?
F1 C10 C11 C12 179.0(3) . . . . ?
C10 C11 C12 C7 0.6(5) . . . . ?
C8 C7 C12 C11 -1.1(4) . . . . ?
C5 C7 C12 C11 176.7(3) . . . . ?
_refine_diff_density_max 0.149
_refine_diff_density_min -0.249
_refine_diff_density_rms 0.038
_shelx_res_file
;
BIM-IV-R_MO.res created by SHELXL-2014/7
TITL BIM-IV-R_MO in P21212 #18
REM reset to P21212 #18
CELL 0.71073 21.1153 7.7846 6.1343 90 90 90
ZERR 2 0.0016 0.0006 0.0005 0 0 0
LATT -1
SYMM -X,-Y,+Z
SYMM 0.5+X,0.5-Y,-Z
SYMM 0.5-X,0.5+Y,-Z
SFAC C H F N S
UNIT 44 40 4 4 2
OMIT 1 0 1
OMIT 0 0 1
OMIT 2 1 0
ACTA
L.S. 12
BOND $H
CONF
FMAP 2
PLAN 15
WGHT 0.038400 0.061300
FVAR 11.02408
S1 5 0.500000 0.000000 1.068167 10.50000 0.04993 0.05588 =
0.03792 0.00000 0.00000 -0.00556
F1 3 0.858016 0.320337 0.573105 11.00000 0.06868 0.11669 =
0.16362 -0.03014 0.04849 -0.00469
N1 4 0.586978 0.311885 1.012008 11.00000 0.04521 0.05016 =
0.05399 -0.00282 0.00324 -0.00819
C2 1 0.568525 0.283027 1.204566 11.00000 0.04045 0.05436 =
0.04890 -0.00726 -0.00435 -0.00280
AFIX 43
H2A 2 0.579544 0.360959 1.313033 11.00000 -1.20000
AFIX 0
C3 1 0.531019 0.134367 1.264617 11.00000 0.03878 0.05440 =
0.04520 -0.00239 -0.00127 -0.00111
C4 1 0.517507 0.077394 1.469024 11.00000 0.05600 0.07117 =
0.03957 -0.00405 -0.00204 -0.01152
AFIX 43
H4A 2 0.529973 0.134205 1.595299 11.00000 -1.20000
AFIX 0
C5 1 0.625129 0.467931 0.977008 11.00000 0.05445 0.05126 =
0.06472 -0.01110 0.01119 -0.01045
AFIX 13
H5A 2 0.633617 0.521634 1.118516 11.00000 -1.20000
AFIX 0
C6 1 0.586614 0.593148 0.836801 11.00000 0.06514 0.06016 =
0.12337 0.01586 0.02303 0.01107
AFIX 137
H6A 2 0.547578 0.619981 0.909444 11.00000 -1.50000
H6B 2 0.577652 0.541203 0.698258 11.00000 -1.50000
H6C 2 0.610499 0.696654 0.814923 11.00000 -1.50000
AFIX 0
C7 1 0.687770 0.422324 0.870220 11.00000 0.04681 0.04032 =
0.05138 0.00010 0.00022 -0.00631
C8 1 0.744187 0.479883 0.956277 11.00000 0.05760 0.04920 =
0.06625 -0.01036 0.00019 -0.00901
AFIX 43
H8A 2 0.743621 0.542688 1.085227 11.00000 -1.20000
AFIX 0
C9 1 0.801439 0.447035 0.856703 11.00000 0.04691 0.06382 =
0.09850 -0.00688 -0.00229 -0.01139
AFIX 43
H9A 2 0.839117 0.487273 0.916337 11.00000 -1.20000
AFIX 0
C10 1 0.801342 0.355078 0.670680 11.00000 0.05383 0.05770 =
0.09504 0.00058 0.02089 -0.00091
C11 1 0.747330 0.293209 0.577684 11.00000 0.07542 0.06290 =
0.05775 -0.00530 0.01136 0.00015
AFIX 43
H11A 2 0.748873 0.230086 0.449078 11.00000 -1.20000
AFIX 0
C12 1 0.690416 0.326497 0.678899 11.00000 0.04991 0.05729 =
0.05567 -0.00200 -0.00625 -0.00575
AFIX 43
H12A 2 0.653151 0.284258 0.618422 11.00000 -1.20000
AFIX 0
HKLF 4
REM BIM-IV-R_MO in P21212 #18
REM R1 = 0.0439 for 1591 Fo > 4sig(Fo) and 0.0704 for all 2067 data
REM 124 parameters refined using 0 restraints
END
WGHT 0.0378 0.0621
REM Highest difference peak 0.149, deepest hole -0.249, 1-sigma level 0.038
Q1 1 0.5000 0.0000 0.7900 10.50000 0.05 0.15
Q2 1 0.5000 0.5000 1.2515 10.50000 0.05 0.14
Q3 1 0.5395 0.6393 1.1882 11.00000 0.05 0.13
Q4 1 0.8320 0.3653 0.4237 11.00000 0.05 0.13
Q5 1 0.5572 -0.0226 1.8101 11.00000 0.05 0.12
Q6 1 0.5994 0.2743 1.1107 11.00000 0.05 0.12
Q7 1 0.5706 0.7959 0.9902 11.00000 0.05 0.11
Q8 1 0.8327 0.4371 1.0937 11.00000 0.05 0.11
Q9 1 0.5609 0.0622 1.5638 11.00000 0.05 0.11
Q10 1 0.7514 0.1299 0.5004 11.00000 0.05 0.11
Q11 1 0.7194 0.6138 1.1183 11.00000 0.05 0.11
Q12 1 0.8127 0.4799 0.4204 11.00000 0.05 0.11
Q13 1 0.6340 0.2493 0.4688 11.00000 0.05 0.10
Q14 1 0.5492 0.5294 1.3019 11.00000 0.05 0.10
Q15 1 0.5415 0.0616 1.3461 11.00000 0.05 0.10
;
_shelx_res_checksum 63132
_shelx_hkl_file
;
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0 0 1 1732.69 2658.21 2
0 0 -1 10031.1 3408.11 5
0 0 -2 229323. 4390.98 7
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0 0 -3 13151.2 1320.89 5
0 0 -3 15234.9 1481.96 7
0 0 3 15321.7 1378.22 5
0 0 3 13980.7 1023.89 2
0 0 4 2463.55 961.690 3
0 0 4 2296.18 697.949 4
0 0 -4 1580.90 708.096 5
0 0 4 1990.28 776.153 5
0 0 -4 1903.01 775.080 7
0 0 4 3066.26 880.414 7
0 0 4 2707.79 586.409 2
0 0 4 2722.26 641.580 1
0 0 -5 844.596 971.088 5
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0 0 -5 464.044 848.094 7
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0 0 5 279.731 763.283 4
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0 0 -6-159.188 672.266 5
0 0 7-863.469 914.019 4
0 0 7 132.924 638.884 1
0 0 -7 416.182 1070.50 5
0 -1 -1 942576. 4476.71 2
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0 1 5 15649.6 1626.82 4
0 1 5 17901.7 1815.63 1
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0 -1 -5 16919.9 2103.74 5
0 -1 5 15784.1 1593.54 2
0 1 5 15723.2 1233.36 2
0 1 6 709.694 695.952 4
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0 -1 -7 1309.30 1288.74 5
0 -1 7 761.692 1088.89 4
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0 -2 -4 1530.81 379.217 2
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0 -2 -7 2000.67 1344.52 5
0 -2 7 1849.20 1235.92 4
0 2 7 2454.97 1200.08 1
0 -2 7 1853.38 726.875 2
0 -3 0 12.0036 320.196 6
0 3 0-43.1807 269.040 1
0 -3 0 126.993 151.662 3
0 -3 0 167.513 221.289 1
0 3 -1 30549.6 1400.92 7
0 -3 -1 30621.6 1210.49 4
0 -3 -1 30809.0 1647.00 5
0 -3 -1 28547.2 1556.42 6
0 -3 1 28253.6 1148.98 1
0 3 -1 30195.9 1127.12 1
0 -3 2 325405. 2987.85 1
0 -3 -2 322007. 6200.62 5
0 -3 -2 313265. 3222.28 4
0 3 2 329975. 4920.65 3
0 3 -2 310522. 5301.20 7
0 3 2 324464. 4628.12 6
0 3 2 322619. 3521.24 4
0 -3 2 312278. 5220.14 7
0 -3 -2 326110. 4550.10 6
0 3 3 31849.8 2194.18 1
0 -3 3 31638.1 1983.75 7
0 3 3 30614.3 2169.12 3
0 -3 3 27072.9 711.145 1
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0 -3 -3 28292.7 1456.00 2
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0 3 4 15398.5 1749.34 1
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0 -3 4 15553.6 631.983 1
0 -3 4 16055.4 1924.65 6
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22 -1 -4 138.658 632.168 7
22 1 4 3007.55 1046.74 4
-22 1 -4 2889.46 991.449 6
-22 -1 4 950.189 688.253 2
-22 -2 -3-623.840 1630.86 3
22 2 -3-257.561 937.851 7
22 -2 3 70.7048 1165.86 4
-22 2 3 1259.30 1145.70 2
-22 -2 -3 1714.31 938.087 6
-22 2 3 2139.03 990.505 6
-22 2 2-1759.56 1371.72 2
22 2 -2-339.898 1028.07 7
22 -2 2-607.388 946.988 4
-22 -2 -2 317.641 740.614 2
-22 2 2 1799.56 902.143 6
-22 -2 -2-1374.45 918.119 6
22 2 -2 1230.26 1029.09 4
22 -2 1 1545.17 510.298 7
22 2 -1 871.797 955.475 7
22 -2 1 1004.03 858.876 4
-22 -2 -1 306.554 720.214 2
-22 2 1 1346.31 1141.12 6
22 2 -1 1376.24 989.511 4
22 -2 0 863.875 477.924 7
22 -2 0 583.242 855.695 4
-22 2 0-1422.84 1121.09 6
22 2 0 1506.49 1112.68 4
-22 -2 0 831.662 861.376 2
22 -2 -1 1538.51 651.703 7
22 -2 -1 984.233 743.828 4
-22 2 -1 1142.56 634.589 6
22 2 1 2150.12 1207.13 4
-22 -2 1 957.110 829.483 2
-22 2 -2 477.086 1396.49 3
22 -2 -2 39.0130 624.961 7
-22 2 -2-77.6586 673.010 6
22 2 2-9.67614 1113.45 4
22 -2 -2 118.859 505.868 4
-22 -2 2 548.975 901.145 2
-22 2 -3-1196.93 1338.44 3
22 -2 -3 26.1283 622.751 5
22 -2 -3-477.761 739.116 7
-22 2 -3 492.706 1126.34 6
22 2 3 1974.30 1204.63 4
22 -2 -3 1981.20 1046.23 4
-22 -2 3 1214.98 1166.64 2
-22 -3 -3 2295.32 1568.93 3
22 3 -3 2922.04 1010.70 7
22 -3 3 2071.79 1011.75 4
-22 3 3 4303.19 1452.65 6
22 3 -2 700.095 765.704 7
22 -3 2 168.719 983.484 4
-22 -3 -2-154.238 809.907 2
-22 3 2-29.8201 1185.47 6
22 3 -2-60.0408 849.290 4
22 3 -1 29.3460 900.859 7
22 -3 1-122.579 729.972 4
-22 3 1-1656.16 1169.61 6
-22 -3 -1 432.679 781.457 2
22 3 -1 532.919 1008.57 4
22 -3 0-409.342 783.093 4
-22 3 0 839.050 539.311 6
22 3 0-1622.20 1175.33 4
-22 -3 0-1097.49 814.990 2
-22 -3 1 704.611 1118.72 2
22 -3 -1-2392.53 1141.36 4
-22 3 -1-1267.97 993.984 6
22 3 1-1429.32 1142.02 4
-22 -3 2 203.323 1076.63 2
-22 3 -2 746.722 897.770 3
-22 3 -2 356.841 491.946 6
22 3 2 1634.10 1111.67 4
22 -3 -2 837.557 626.909 4
-22 -3 3 213.016 952.758 2
-22 3 -3 2685.78 1424.70 3
22 -3 -3 3563.62 948.814 5
-22 3 -3 2021.50 1110.37 6
22 3 3 777.601 1068.02 4
22 4 -2 38.0330 994.747 7
22 -4 2-522.700 1357.78 4
-22 4 2-37.6055 930.936 6
22 4 -2 1040.43 1067.17 4
22 4 -1 258.699 873.154 7
22 -4 1-77.6776 1059.52 4
-22 4 1 594.944 675.404 6
22 4 -1 147.600 978.052 4
-22 -4 -1-2088.53 1042.84 2
-22 -4 0-1631.94 1146.28 2
22 -4 0 166.930 395.498 4
-22 4 0 384.145 744.909 6
22 4 0 716.968 1013.00 4
-22 -4 1-753.505 842.955 2
-22 4 -1-415.507 1474.30 3
22 -4 -1 617.643 908.610 4
-22 4 -1 790.507 1215.81 6
22 4 1 2217.10 1261.04 4
-22 -4 2 3579.90 1133.38 2
-22 4 -2 1711.93 1403.70 3
-22 4 -2 1320.06 1135.18 6
22 4 2 1321.67 1301.53 4
-22 -5 -1-1321.37 936.405 2
22 5 -1 2999.75 1147.35 7
22 -5 1 956.586 956.618 4
-22 5 1 2537.56 1279.03 6
22 5 -1-159.388 1251.50 4
-22 -5 0-1311.09 976.562 2
22 -5 0-1912.41 1168.61 4
-22 5 0-1088.43 998.953 6
22 5 0-1962.79 1496.57 4
-22 5 -1-1282.29 906.915 3
-22 -5 1-628.650 770.108 2
-22 5 -1 1936.23 786.808 6
22 5 1 2117.82 1255.69 4
23 0 0 425.628 668.496 7
-23 0 0 464.535 622.669 2
23 0 0 405.996 682.953 4
-23 0 0 696.522 854.444 6
23 0 -1 897.154 656.772 7
23 0 1 931.073 1193.91 4
-23 0 1 911.066 1026.87 2
-23 0 -1 769.139 812.498 6
23 0 -1 678.257 948.326 4
23 0 -2-1479.60 882.470 7
23 0 2-1398.49 1404.01 4
-23 0 -2-1263.77 977.046 6
-23 0 2-149.771 1145.09 2
23 0 -2-125.118 657.758 4
-23 0 -3 4632.54 2077.94 3
23 0 -3 4654.40 1312.52 7
23 0 3 4661.16 1617.60 4
-23 0 -3 2331.99 1255.67 6
-23 0 3 1446.80 1390.19 2
23 0 -3 6713.01 1550.35 4
-23 -1 -3 1186.64 1574.45 3
23 1 -3 1075.52 1157.11 7
23 -1 3 308.502 1001.35 4
-23 1 3-813.225 1110.35 2
-23 -1 -3 2046.77 806.119 6
-23 1 3 1811.18 952.998 6
23 1 -3 889.175 1009.30 4
23 1 -2-273.033 870.401 7
23 -1 2-38.4892 688.577 4
-23 1 2 472.334 556.285 2
-23 -1 -2 209.735 903.108 6
-23 1 2 159.175 1324.62 6
23 1 -2 347.387 1245.19 4
23 1 -1 3675.54 1203.56 7
23 -1 1 4031.22 990.649 7
-23 1 1 3075.96 1345.92 2
-23 -1 -1 3809.50 1217.29 2
23 -1 1 2607.10 1388.33 4
-23 1 1 1443.00 1238.80 6
-23 -1 -1 2938.29 1175.00 6
23 1 -1 3173.08 1335.03 4
23 -1 0 530.072 535.556 7
23 1 0-24.3133 468.166 7
23 -1 0 153.639 706.666 4
-23 -1 0 303.710 618.912 2
23 1 0-297.228 1032.46 4
-23 1 0-176.498 1098.97 6
23 -1 -1 3734.95 1099.00 7
23 1 1 3447.95 1347.00 4
-23 1 -1 3865.57 1316.42 6
23 -1 -1 3527.48 1329.77 4
-23 -1 1 4974.10 1481.16 2
23 -1 -2-634.787 706.925 7
23 1 2 893.336 1181.32 4
-23 1 -2-2318.42 1289.18 6
23 -1 -2-558.095 782.167 4
-23 -1 2-194.940 970.577 2
-23 1 -2 958.104 1014.81 3
-23 1 -3 1883.84 1736.61 3
23 -1 -3-1528.46 626.378 5
23 -1 -3 859.339 892.333 7
23 1 3 2332.91 1384.70 4
-23 1 -3 3133.89 1227.52 6
-23 -1 3 1750.43 1036.42 2
23 -1 -3 102.828 876.811 4
-23 -2 -3 1813.37 1447.83 3
23 2 -3 578.602 1026.03 7
23 -2 3 1720.26 1057.25 4
-23 2 3-314.810 672.943 2
-23 -2 -3 251.684 294.281 6
-23 2 3-1564.69 1142.04 6
23 2 -2 2392.17 1187.21 7
23 -2 2 3284.04 1292.36 4
-23 -2 -2 3469.12 1136.66 2
-23 2 2 4215.67 1844.38 6
-23 -2 -2 3686.68 1190.49 6
23 2 -2 727.627 989.043 4
23 2 -1-47.0158 887.936 7
23 -2 1 2141.60 768.279 4
-23 -2 -1 234.533 718.049 2
-23 2 1 241.013 1031.58 6
23 2 -1-119.165 718.348 4
23 -2 0-29.4875 1032.23 4
-23 2 0 594.775 1215.33 6
23 2 0-308.487 1298.70 4
-23 -2 0 1754.90 1111.46 2
23 -2 -1 1490.39 493.736 7
23 -2 -1 1040.87 773.615 4
23 2 1 1427.10 948.855 4
-23 -2 1 712.988 467.513 2
-23 2 -2 3147.59 1781.05 3
23 -2 -2 5326.38 1095.99 7
-23 2 -2 2303.12 1384.98 6
23 2 2 3181.00 1480.77 4
23 -2 -2 1749.48 1053.50 4
-23 -2 2 4001.05 1391.84 2
-23 2 -3 58.8408 1439.59 3
23 -2 -3 135.985 775.340 5
23 -2 -3 834.769 616.802 7
-23 2 -3 759.294 547.249 6
23 2 3-348.225 1294.61 4
23 -2 -3-230.265 1098.14 4
-23 -2 3 1525.51 736.901 2
23 3 -2 252.006 1316.40 7
23 -3 2 2350.41 1203.70 4
-23 3 2 4333.82 1541.46 6
23 3 -2 4131.38 1310.89 4
23 3 -1 2459.56 1124.77 7
23 -3 1 3734.55 1181.81 4
-23 3 1 1613.94 1421.88 6
-23 -3 -1 2102.71 1223.95 2
23 3 -1 3056.98 1535.11 4
23 -3 0 2992.66 1204.11 4
-23 3 0 2541.76 1086.86 6
23 3 0-416.516 1253.05 4
-23 -3 0 1437.38 1073.23 2
-23 3 -1 2945.06 1385.25 6
23 -3 -1 3215.77 1226.23 4
23 3 1 3343.68 1636.47 4
-23 -3 1 6565.21 1452.40 2
-23 -3 2 3078.15 1572.79 2
-23 3 -2 2912.95 1784.36 3
-23 3 -2 752.808 1100.04 6
23 3 2 2179.33 1316.00 4
23 -3 -2 2101.13 1031.39 4
23 4 -2 1264.65 833.778 7
23 -4 2 1860.84 828.187 4
-23 4 2 780.041 642.617 6
23 4 -2 1032.39 1204.94 4
23 4 -1 363.626 977.114 7
23 -4 1 2818.76 1082.95 4
-23 4 1 2305.66 1184.86 6
-23 -4 -1-24.4480 308.686 2
23 4 -1 1750.30 1236.77 4
-23 -4 0-97.3684 669.813 2
23 -4 0-605.785 828.281 4
-23 4 0-930.190 1175.01 6
23 4 0-1552.62 1215.54 4
-23 -4 1 956.525 731.592 2
-23 4 -1-504.867 1914.93 3
-23 4 -1 497.978 517.060 6
23 -4 -1 269.008 449.280 4
23 4 1 1173.18 1253.67 4
-23 -4 2-1455.04 1169.54 2
-23 4 -2-2039.16 1346.01 3
-23 4 -2 721.653 539.593 6
23 4 2 721.205 1424.55 4
24 0 0 810.752 785.540 7
-24 0 0-1892.05 1240.84 2
24 0 0 482.207 1013.67 4
-24 0 0 1801.88 1042.34 6
24 0 -1 10025.9 1587.39 7
24 0 1 9820.84 1926.40 4
-24 0 1 10757.8 1973.62 2
-24 0 -1 7747.19 1928.57 6
24 0 -1 10825.0 2041.07 4
-24 0 1 9524.86 2092.87 6
24 0 -2 3783.49 1283.16 7
24 0 2 2479.70 1231.23 4
-24 0 2 5042.92 1679.47 2
-24 0 -2 6242.84 1785.29 6
24 0 -2 7104.41 1673.04 4
-24 0 -3-763.250 1754.22 3
24 0 -3 4903.85 1453.55 7
24 0 3 3957.84 1635.54 4
-24 0 -3 2024.29 1268.57 6
-24 0 3 4685.51 1727.36 2
24 0 -3 3808.25 1263.55 4
-24 -1 -3 2534.23 1362.64 3
24 1 -3-221.769 769.418 7
24 -1 3 1024.92 1086.90 4
-24 1 3-740.488 900.402 2
-24 -1 -3-3059.28 1333.37 6
-24 1 3-48.0706 389.432 6
24 1 -3 2218.98 1433.62 4
24 1 -2 3218.56 1124.13 7
24 -1 2 1941.22 1211.15 4
-24 1 2 674.626 1190.44 2
-24 -1 -2 4409.98 1442.87 6
-24 1 2 4380.93 1665.37 6
24 1 -2 1841.77 1211.51 4
24 1 -1 2411.23 796.212 7
24 -1 1 420.034 401.430 7
-24 1 1 1076.48 843.699 2
-24 -1 -1-921.312 1020.40 2
24 -1 1 1239.51 1103.51 4
-24 1 1 4004.32 1297.42 6
-24 -1 -1-2218.76 1104.17 6
24 1 -1-649.983 660.710 4
24 -1 0 143.651 562.683 7
24 1 0 97.3935 624.166 7
24 -1 0 1208.67 1039.96 4
-24 -1 0 994.036 830.939 2
24 1 0 300.627 1068.24 4
-24 1 0-1584.74 1326.78 6
24 -1 -1-789.659 686.736 7
24 1 1-621.843 1381.20 4
-24 1 -1 323.960 554.817 6
24 -1 -1 119.391 960.915 4
-24 -1 1 547.740 861.594 2
24 -1 -2 3498.85 1041.31 7
24 1 2 1420.29 1442.75 4
-24 1 -2 1605.76 1063.30 6
-24 -1 2 1103.80 1428.68 2
24 -1 -2 2651.51 1189.56 4
-24 1 -2 4712.65 1694.07 3
-24 1 -3 2486.09 1360.48 3
24 -1 -3 1254.49 594.330 5
24 -1 -3 1943.84 1220.00 7
24 1 3 787.183 1207.72 4
-24 1 -3 413.055 1118.85 6
-24 -1 3-1016.73 1151.56 2
24 -1 -3 1363.87 946.010 4
-24 -2 -2-405.646 706.333 2
24 2 -2-617.820 821.112 7
24 -2 2-30.5892 896.156 4
-24 2 2 792.625 678.279 6
-24 -2 -2-241.088 688.263 6
24 2 -2 1622.07 992.318 4
24 2 -1 1897.11 1086.53 7
24 -2 1 3230.25 1293.02 4
-24 -2 -1 4197.11 1088.24 2
-24 2 1 1991.55 1381.02 6
24 2 -1 3498.52 1484.32 4
24 -2 0 3972.83 1534.15 4
-24 2 0 5573.96 1735.88 6
-24 -2 0 2531.87 1415.33 2
24 2 0 4700.95 1399.70 4
-24 2 -1 6228.82 1659.60 6
24 -2 -1 1976.03 1077.68 4
24 2 1 2971.31 1415.88 4
-24 -2 1 3902.05 1155.23 2
-24 2 -2-4103.76 2082.39 3
-24 2 -2-522.118 964.959 6
24 2 2-2235.43 1614.87 4
24 -2 -2-2278.40 1071.72 4
-24 -2 2-1373.10 1151.66 2
24 3 -2 4.79142 1130.36 7
24 -3 2 1253.55 922.446 4
-24 3 2 1300.72 1280.23 6
-24 -3 -2-246.851 660.819 6
24 3 -2 2874.35 1341.96 4
24 3 -1-220.260 1115.23 7
24 -3 1-434.601 861.131 4
-24 3 1-479.427 1228.81 6
-24 -3 -1 3352.81 1090.61 2
24 3 -1 925.242 1155.36 4
24 -3 0-456.330 647.929 4
-24 3 0 575.027 863.447 6
24 3 0-1942.85 1242.76 4
-24 -3 0-1929.02 1212.58 2
-24 3 -1 2564.12 1247.69 6
24 -3 -1 870.191 762.466 4
24 3 1-190.573 1147.35 4
-24 -3 1-61.9132 503.041 2
-24 3 -2-2785.54 1430.49 3
-24 3 -2 483.527 881.084 6
24 3 2-175.696 1291.38 4
24 -3 -2-1144.97 877.733 4
-24 -3 2 1047.67 1226.59 2
24 -4 0 1979.39 1234.21 4
-24 4 0 766.760 1240.53 6
24 4 0 1678.67 1596.15 4
-24 -4 0 3311.35 1094.42 2
25 0 0-753.654 674.989 7
-25 0 0 446.946 1004.96 2
25 0 0 1137.33 689.770 4
-25 0 0-317.478 671.165 6
25 0 -1 2316.40 744.983 7
-25 0 1 2085.75 1111.06 2
25 0 1 2045.63 1126.15 4
-25 0 -1-519.726 1416.16 6
-25 0 1-384.714 1194.69 6
25 0 -1-194.075 683.040 4
25 0 -2 1574.33 897.509 7
25 0 2 2155.85 1277.05 4
-25 0 2 1674.24 986.641 2
-25 0 -2 1790.24 1327.74 6
25 0 -2 3125.95 1444.31 4
25 1 -2 542.272 577.416 7
-25 1 2 21.1153 950.071 2
25 -1 2-464.565 1212.32 4
-25 -1 -2-1589.83 1202.23 6
-25 1 2 2517.96 1196.83 6
25 1 -2 1015.49 1160.02 4
-25 1 1 352.917 940.736 2
25 1 -1 1614.49 851.818 7
-25 -1 -1 920.775 989.161 2
25 -1 1 524.926 1165.02 4
-25 1 1 4584.27 1504.36 6
-25 -1 -1 1229.15 977.822 6
25 1 -1 2577.57 1006.89 4
25 1 0-650.967 706.413 7
-25 -1 0-690.250 798.017 2
25 -1 0 316.564 932.520 4
-25 1 0 1840.23 1267.36 6
25 1 0-350.208 1262.34 4
-25 -1 0 84.7675 1073.15 6
25 -1 -1 1047.77 892.942 7
25 1 1 2110.96 1297.93 4
-25 1 -1 625.072 1072.71 6
-25 -1 1-715.270 1270.01 2
25 -1 -1-1569.87 1649.02 4
25 -1 -2 1276.78 652.023 7
25 1 2 338.863 845.288 4
-25 1 -2 559.420 1208.00 6
-25 -1 2-2408.46 1405.24 2
25 -1 -2 1469.25 1040.08 4
-25 1 -2-2294.25 1709.87 3
25 2 -1-1260.98 868.612 7
25 -2 1 2507.23 1119.54 4
-25 -2 -1 3050.14 863.837 2
-25 2 1 2618.28 1365.58 6
-25 -2 -1 1000.29 756.601 6
25 2 -1 2289.10 1344.10 4
25 2 0 212.285 671.782 7
25 -2 0 968.171 967.722 4
-25 2 0 422.010 484.941 6
25 2 0-184.243 939.809 4
-25 2 -1 3997.17 1340.14 6
25 -2 -1 134.945 842.893 4
25 2 1 1824.22 1316.74 4
-25 -2 1 1811.90 1008.79 2
25 -3 0-173.252 1208.25 4
-25 3 0-983.789 1535.07 6
25 3 0-937.674 1729.89 4
-25 -3 0 2087.53 1056.68 2
-26 0 0 2748.76 1109.53 2
26 0 0 3181.49 997.010 7
26 0 0 1057.47 1028.08 4
-26 0 0 4597.66 1631.72 6
26 0 -1 2061.68 1094.34 7
26 0 1 2056.43 815.460 7
-26 0 1 3619.12 1204.38 2
26 0 1 2884.10 1409.94 4
-26 0 -1 1549.27 1339.45 6
-26 0 1 1308.48 1090.40 6
26 0 -1 3036.81 1194.05 4
-26 -1 -1 663.278 1176.77 2
26 1 -1 1231.52 928.474 7
26 -1 1 1044.88 817.205 4
-26 1 1 1028.04 1218.45 6
-26 -1 -1 1737.14 1133.54 6
26 1 -1 2230.28 1328.23 4
26 1 0-598.694 1117.09 7
-26 -1 0 2335.90 1060.67 2
26 -1 0 2962.50 916.814 4
-26 1 0 1086.88 944.971 6
26 1 0-1151.24 1310.86 4
-26 -1 0 909.743 1192.59 6
-26 -1 1 1833.51 1151.73 2
26 1 1 3697.39 1229.16 4
-26 1 -1 1098.80 930.025 6
26 -1 -1 2211.39 910.116 4
0 0 0 0.00 0.00 0
TITL BIM-IV-R_MO in P2(1)2(1)2
REM P2(1)2(1)2 (#18, found as P22(1)2(1) in -cba setting)
CELL 0.71073 21.115285 7.784572 6.134271 90.0000 90.0000 90.0000
ZERR 2.00 0.001561 0.000638 0.000451 0.0000 0.0000 0.0000
LATT -1
SYMM -x,-y, z
SYMM -x+1/2, y+1/2,-z
SYMM x+1/2,-y+1/2,-z
SFAC C H N F S
UNIT 44.00 40.00 4.00 4.00 2.00
TREF
HKLF 4
END
;
_shelx_hkl_checksum 56706
================================================
FILE: pyxtal/database/cifs/LUFHAW.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_mw062
_audit_block_doi 10.5517/cct0g6g
_database_code_depnum_ccdc_archive 'CCDC 745215'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jo900590u 2009
_audit_update_record
;
2009-08-24 deposited with the CCDC. 2020-08-14 downloaded from the CCDC.
;
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C20 H14 S2'
_chemical_formula_weight 318.43
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/n'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x+1/2, -y+1/2, z+1/2'
_cell_length_a 8.5007(15)
_cell_length_b 5.7259(9)
_cell_length_c 15.333(2)
_cell_angle_alpha 90.000(5)
_cell_angle_beta 96.413(9)
_cell_angle_gamma 90.000(5)
_cell_volume 741.7(2)
_cell_formula_units_Z 2
_cell_measurement_temperature 173(2)
_cell_measurement_reflns_used 2036
_cell_measurement_theta_min 2.62
_cell_measurement_theta_max 27.46
_exptl_crystal_description plate
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.50
_exptl_crystal_size_mid 0.35
_exptl_crystal_size_min 0.03
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.426
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 332
_exptl_absorpt_coefficient_mu 0.351
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.704
_exptl_absorpt_correction_T_max 0.990
_exptl_absorpt_process_details ?
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 173(2)
_diffrn_radiation_wavelength 0.71069
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'Bruker X8 APEX II'
_diffrn_measurement_method 'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 7417
_diffrn_reflns_av_R_equivalents 0.0368
_diffrn_reflns_av_sigmaI/netI 0.0369
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_k_max 7
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_theta_min 2.62
_diffrn_reflns_theta_max 27.96
_reflns_number_total 1784
_reflns_number_gt 1363
_reflns_threshold_expression >2sigma(I)
_computing_data_collection ?
_computing_cell_refinement ?
_computing_data_reduction ?
_computing_structure_solution ?
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics ?
_computing_publication_material ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+0.5900P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment constr
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 1784
_refine_ls_number_parameters 100
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0604
_refine_ls_R_factor_gt 0.0397
_refine_ls_wR_factor_ref 0.1001
_refine_ls_wR_factor_gt 0.0900
_refine_ls_goodness_of_fit_ref 1.025
_refine_ls_restrained_S_all 1.025
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.0308(2) 0.4781(4) 0.71684(13) 0.0273(5) Uani 1 1 d . . .
C2 C 1.1287(2) 0.3848(4) 0.78330(12) 0.0262(4) Uani 1 1 d . . .
H2 H 1.1876 0.2456 0.7777 0.031 Uiso 1 1 calc R . .
C3 C 1.1346(2) 0.5166(4) 0.86280(12) 0.0230(4) Uani 1 1 d . . .
C4 C 1.0384(2) 0.7120(3) 0.85382(11) 0.0211(4) Uani 1 1 d . . .
C5 C 1.2205(2) 0.4675(4) 0.94579(12) 0.0250(4) Uani 1 1 d . . .
H5 H 1.2888 0.3359 0.9524 0.030 Uiso 1 1 calc R . .
C6 C 1.2053(2) 0.6077(4) 1.01543(12) 0.0239(4) Uani 1 1 d . . .
H6 H 1.2635 0.5721 1.0704 0.029 Uiso 1 1 calc R . .
C7 C 1.1045(2) 0.8068(3) 1.00861(11) 0.0203(4) Uani 1 1 d . . .
C8 C 1.0182(2) 0.8637(3) 0.92561(11) 0.0200(4) Uani 1 1 d . . .
C9 C 0.9171(2) 1.0545(3) 0.91918(11) 0.0211(4) Uani 1 1 d . . .
H9 H 0.8610 1.0917 0.8638 0.025 Uiso 1 1 calc R . .
C10 C 0.9959(3) 0.3910(5) 0.62466(13) 0.0382(6) Uani 1 1 d . . .
H10A H 0.9202 0.4960 0.5916 0.057 Uiso 1 1 calc PR . .
H10B H 0.9507 0.2337 0.6253 0.057 Uiso 1 1 calc PR . .
H10C H 1.0941 0.3863 0.5967 0.057 Uiso 1 1 calc PR . .
S1 S 0.94261(6) 0.73226(9) 0.74878(3) 0.02655(16) Uani 1 1 d . . .
================================================
FILE: pyxtal/database/cifs/LiCs.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 0.1.6)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Pc'
_symmetry_Int_Tables_number 7
_symmetry_cell_setting monoclinic
_cell_length_a 4.805546
_cell_length_b 6.765981
_cell_length_c 8.043214
_cell_angle_alpha 90.000000
_cell_angle_beta 151.317203
_cell_angle_gamma 90.000000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cs Cs 2 0.055653 0.477892 0.612204 1
Cs Cs 2 0.073133 0.026548 0.428173 1
Li Li 2 0.446473 0.882359 0.525852 1
Li Li 2 0.479772 0.575346 0.968157 1
Cs Cs 2 0.623667 0.263436 0.942333 1
Cs Cs 2 0.624587 0.232741 0.725793 1
Li Li 2 0.196982 0.376045 -0.009698 1
Cs Cs 2 0.201161 0.133393 0.211244 1
Li Li 2 0.812269 0.821504 0.018980 1
Li Li 2 0.795451 0.652229 0.806644 1
#END
================================================
FILE: pyxtal/database/cifs/MERQIM.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_150907
_audit_block_doi 10.5517/ccdc.csd.cc1q83gk
_database_code_depnum_ccdc_archive 'CCDC 1586718'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C7TC05317G 2018
_audit_update_record
;
2017-11-20 deposited with the CCDC. 2020-08-14 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum 'C16 H14 S4'
_chemical_formula_moiety 'C16 H14 S4'
_chemical_formula_weight 334.53
_chemical_melting_point ?
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system monoclinic
_space_group_name_H-M_alt 'P 1 21/a 1'
_space_group_name_Hall '-P 2yab'
_space_group_IT_number 14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,+Z
#------------------------------------------------------------------------------
_cell_length_a 8.7379(2)
_cell_length_b 6.35286(10)
_cell_length_c 13.4028(3)
_cell_angle_alpha 90.0000
_cell_angle_beta 90.3908(10)
_cell_angle_gamma 90.0000
_cell_volume 743.98(3)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 8460
_cell_measurement_theta_min 3.30
_cell_measurement_theta_max 68.25
_cell_measurement_temperature 100
#------------------------------------------------------------------------------
_exptl_crystal_description platelet
_exptl_crystal_colour yellow
_exptl_crystal_size_max 0.500
_exptl_crystal_size_mid 0.300
_exptl_crystal_size_min 0.100
_exptl_crystal_density_diffrn 1.493
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 348.00
_exptl_absorpt_coefficient_mu 5.730
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details 'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min 0.414
_exptl_absorpt_correction_T_max 0.564
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_ambient_temperature 100
_diffrn_radiation_type 'Cu K\a'
_diffrn_radiation_wavelength 1.54187
_diffrn_measurement_device_type 'Rigaku R-AXIS RAPID'
_diffrn_measurement_method \w
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number 12646
_diffrn_reflns_av_R_equivalents 0.0838
_diffrn_reflns_theta_max 68.252
_diffrn_reflns_theta_min 3.298
_diffrn_reflns_theta_full 67.687
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min -10
_diffrn_reflns_limit_h_max 10
_diffrn_reflns_limit_k_min -7
_diffrn_reflns_limit_k_max 7
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_limit_l_max 16
_diffrn_standards_number 0
_diffrn_standards_interval_count .
_diffrn_standards_decay_% ?
_reflns_number_total 1362
_reflns_number_gt 1222
_reflns_threshold_expression F^2^>2.0\s(F^2^)
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_max .
_reflns_Friedel_fraction_full .
#==============================================================================
# REFINEMENT DATA
_refine_special_details
;
Refinement was performed using all reflections. The weighted
R-factor (wR) and goodness of fit (S) are based on F^2^.
R-factor (gt) are based on F. The threshold expression of
F^2^ > 2.0 sigma(F^2^) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all 0.0423
_refine_ls_R_factor_gt 0.0389
_refine_ls_wR_factor_ref 0.1152
_refine_ls_wR_factor_gt 0.1106
_refine_ls_number_restraints 0
_refine_ls_hydrogen_treatment constr
_refine_ls_number_reflns 1362
_refine_ls_number_parameters 92
_refine_ls_goodness_of_fit_ref 1.048
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0718P)^2^+0.2191P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_refine_ls_shift/su_max 0.000
_refine_diff_density_max 0.49
_refine_diff_density_min -0.32
_refine_ls_extinction_method SHELXL
_refine_ls_extinction_coef 0.0094(15)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
S S 0.3331 0.5567
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.56438(7) 0.23926(8) 0.19148(4) 0.0481(3) Uani 1 1 d . . . . .
S2 S 0.42140(7) 0.38006(10) 0.38241(4) 0.0555(3) Uani 1 1 d . . . . .
C1 C 0.3929(2) 0.5751(3) 0.19621(15) 0.0383(5) Uani 1 1 d . . . . .
C2 C 0.4395(2) 0.5513(3) 0.09422(15) 0.0364(5) Uani 1 1 d . . . . .
C3 C 0.5360(2) 0.3740(3) 0.07935(15) 0.0384(5) Uani 1 1 d . . . . .
C4 C 0.5963(2) 0.3203(3) -0.01193(15) 0.0402(5) Uani 1 1 d . . . . .
H4 H 0.6601 0.2002 -0.0190 0.048 Uiso 1 1 calc R U . . .
C5 C 0.4496(2) 0.4183(3) 0.25505(15) 0.0412(5) Uani 1 1 d . . . . .
C6 C 0.2935(3) 0.7496(3) 0.23379(17) 0.0473(6) Uani 1 1 d . . . . .
H6A H 0.1865 0.7224 0.2128 0.057 Uiso 1 1 calc R U . . .
H6B H 0.3262 0.8834 0.2026 0.057 Uiso 1 1 calc R U . . .
C7 C 0.2991(4) 0.7742(4) 0.3462(2) 0.0669(8) Uani 1 1 d . . . . .
H7A H 0.4001 0.8326 0.3655 0.080 Uiso 1 1 calc R U . . .
H7B H 0.2201 0.8772 0.3663 0.080 Uiso 1 1 calc R U . . .
C8 C 0.2740(4) 0.5744(5) 0.4020(2) 0.0675(8) Uani 1 1 d . . . . .
H8A H 0.1742 0.5140 0.3815 0.081 Uiso 1 1 calc R U . . .
H8B H 0.2686 0.6066 0.4742 0.081 Uiso 1 1 calc R U . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0563(4) 0.0450(4) 0.0431(4) 0.0091(2) 0.0033(3) 0.0141(2)
S2 0.0659(5) 0.0603(4) 0.0403(4) 0.0075(2) 0.0075(3) 0.0071(3)
C1 0.0337(10) 0.0389(10) 0.0423(11) -0.0006(8) 0.0014(8) -0.0025(8)
C2 0.0334(10) 0.0351(10) 0.0406(11) 0.0010(8) 0.0003(8) -0.0001(8)
C3 0.0399(11) 0.0349(10) 0.0403(11) 0.0037(8) -0.0005(8) 0.0033(8)
C4 0.0393(11) 0.0362(10) 0.0450(11) 0.0019(9) 0.0010(8) 0.0068(8)
C5 0.0420(11) 0.0425(11) 0.0390(11) 0.0015(8) 0.0031(9) -0.0018(9)
C6 0.0492(13) 0.0447(12) 0.0482(13) -0.0028(9) 0.0062(10) 0.0050(9)
C7 0.077(2) 0.0652(17) 0.0589(16) -0.0135(12) 0.0049(14) 0.0161(13)
C8 0.0749(18) 0.0805(19) 0.0475(14) -0.0035(13) 0.0144(12) 0.0108(15)
#==============================================================================
_computing_data_collection 'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement 'RAPID AUTO'
_computing_data_reduction 'RAPID AUTO'
_computing_structure_solution 'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement 'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material 'CrystalStructure 4.2.1 (Rigaku, 2016)'
_computing_molecular_graphics 'CrystalStructure 4.2.1'
#==============================================================================
# MOLECULAR GEOMETRY
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C5 1.743(2) . ?
S1 C3 1.746(2) . ?
S2 C5 1.743(2) . ?
S2 C8 1.804(3) . ?
C1 C5 1.361(3) . ?
C1 C2 1.437(3) . ?
C1 C6 1.498(3) . ?
C2 C4 1.405(3) 3_665 ?
C2 C3 1.422(3) . ?
C3 C4 1.378(3) . ?
C4 C2 1.405(3) 3_665 ?
C4 H4 0.9500 . ?
C6 C7 1.515(4) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.491(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 S1 C3 91.25(10) . . ?
C5 S2 C8 98.81(12) . . ?
C5 C1 C2 111.72(19) . . ?
C5 C1 C6 123.8(2) . . ?
C2 C1 C6 124.48(18) . . ?
C4 C2 C3 118.61(19) 3_665 . ?
C4 C2 C1 128.52(19) 3_665 . ?
C3 C2 C1 112.86(17) . . ?
C4 C3 C2 123.46(18) . . ?
C4 C3 S1 126.13(16) . . ?
C2 C3 S1 110.42(15) . . ?
C3 C4 C2 117.93(19) . 3_665 ?
C3 C4 H4 121.0 . . ?
C2 C4 H4 121.0 3_665 . ?
C1 C5 S1 113.73(17) . . ?
C1 C5 S2 128.02(18) . . ?
S1 C5 S2 118.25(12) . . ?
C1 C6 C7 113.3(2) . . ?
C1 C6 H6A 108.9 . . ?
C7 C6 H6A 108.9 . . ?
C1 C6 H6B 108.9 . . ?
C7 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C8 C7 C6 114.1(2) . . ?
C8 C7 H7A 108.7 . . ?
C6 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 S2 113.7(2) . . ?
C7 C8 H8A 108.8 . . ?
S2 C8 H8A 108.8 . . ?
C7 C8 H8B 108.8 . . ?
S2 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C4 179.6(2) . . . 3_665 ?
C6 C1 C2 C4 -0.1(3) . . . 3_665 ?
C5 C1 C2 C3 -1.4(2) . . . . ?
C6 C1 C2 C3 178.94(19) . . . . ?
C4 C2 C3 C4 -0.2(3) 3_665 . . . ?
C1 C2 C3 C4 -179.33(19) . . . . ?
C4 C2 C3 S1 179.94(15) 3_665 . . . ?
C1 C2 C3 S1 0.8(2) . . . . ?
C5 S1 C3 C4 -179.9(2) . . . . ?
C5 S1 C3 C2 -0.05(15) . . . . ?
C2 C3 C4 C2 0.2(3) . . . 3_665 ?
S1 C3 C4 C2 -179.96(15) . . . 3_665 ?
C2 C1 C5 S1 1.4(2) . . . . ?
C6 C1 C5 S1 -178.97(17) . . . . ?
C2 C1 C5 S2 -179.03(15) . . . . ?
C6 C1 C5 S2 0.6(3) . . . . ?
C3 S1 C5 C1 -0.77(17) . . . . ?
C3 S1 C5 S2 179.58(13) . . . . ?
C8 S2 C5 C1 9.7(2) . . . . ?
C8 S2 C5 S1 -170.67(15) . . . . ?
C5 C1 C6 C7 17.0(3) . . . . ?
C2 C1 C6 C7 -163.4(2) . . . . ?
C1 C6 C7 C8 -50.3(3) . . . . ?
C6 C7 C8 S2 64.4(3) . . . . ?
C5 S2 C8 C7 -39.9(2) . . . . ?
================================================
FILE: pyxtal/database/cifs/MPWO.cif
================================================
# generated using pymatgen
data_MgPb2WO6
_symmetry_space_group_name_H-M Pnma
_cell_length_a 11.60754700
_cell_length_b 8.05258500
_cell_length_c 5.80099800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 62
_chemical_formula_structural MgPb2WO6
_chemical_formula_sum 'Mg4 Pb8 W4 O24'
_cell_volume 542.22368520
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x+1/2, -y, z+1/2'
4 'x+1/2, y, -z+1/2'
5 'x+1/2, -y+1/2, -z+1/2'
6 '-x+1/2, y+1/2, z+1/2'
7 '-x, y+1/2, -z'
8 'x, -y+1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg Mg0 4 0.12027800 0.75000000 0.25567000 1
Pb Pb1 8 0.14533100 0.00529900 0.79126500 1
W W2 4 0.11660700 0.25000000 0.25399000 1
O O3 8 0.13389300 0.00834300 0.22913300 1
O O4 4 0.00132300 0.25000000 0.01499000 1
O O5 4 0.01026200 0.25000000 0.49539200 1
O O6 4 0.23550300 0.25000000 0.97740000 1
O O7 4 0.24854000 0.75000000 0.96264200 1
================================================
FILE: pyxtal/database/cifs/NaCl.cif
================================================
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000041
loop_
_publ_author_name
'Abrahams, S C'
'Bernstein, J L'
_publ_section_title
;
Accuracy of an automatic diffractometer. measurement of the sodium
chloride structure factors
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 926
_journal_page_last 932
_journal_paper_doi 10.1107/S0365110X65002244
_journal_volume 18
_journal_year 1965
_chemical_formula_structural 'Na Cl'
_chemical_formula_sum 'Cl Na'
_chemical_name_systematic 'Sodium chloride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.64167
_cell_length_b 5.64167
_cell_length_c 5.64167
_cell_volume 177.5
_refine_ls_R_factor_all 0.022
_cod_database_code 1000041
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
y,z,x
z,x,y
x,z,y
y,x,z
z,y,x
x,-y,-z
y,-z,-x
z,-x,-y
x,-z,-y
y,-x,-z
z,-y,-x
-x,y,-z
-y,z,-x
-z,x,-y
-x,z,-y
-y,x,-z
-z,y,-x
-x,-y,z
-y,-z,x
-z,-x,y
-x,-z,y
-y,-x,z
-z,-y,x
-x,-y,-z
-y,-z,-x
-z,-x,-y
-x,-z,-y
-y,-x,-z
-z,-y,-x
-x,y,z
-y,z,x
-z,x,y
-x,z,y
-y,x,z
-z,y,x
x,-y,z
y,-z,x
z,-x,y
x,-z,y
y,-x,z
z,-y,x
x,y,-z
y,z,-x
z,x,-y
x,z,-y
y,x,-z
z,y,-x
x,1/2+y,1/2+z
1/2+x,y,1/2+z
1/2+x,1/2+y,z
y,1/2+z,1/2+x
1/2+y,z,1/2+x
1/2+y,1/2+z,x
z,1/2+x,1/2+y
1/2+z,x,1/2+y
1/2+z,1/2+x,y
x,1/2+z,1/2+y
1/2+x,z,1/2+y
1/2+x,1/2+z,y
y,1/2+x,1/2+z
1/2+y,x,1/2+z
1/2+y,1/2+x,z
z,1/2+y,1/2+x
1/2+z,y,1/2+x
1/2+z,1/2+y,x
x,1/2-y,1/2-z
1/2+x,-y,1/2-z
1/2+x,1/2-y,-z
y,1/2-z,1/2-x
1/2+y,-z,1/2-x
1/2+y,1/2-z,-x
z,1/2-x,1/2-y
1/2+z,-x,1/2-y
1/2+z,1/2-x,-y
x,1/2-z,1/2-y
1/2+x,-z,1/2-y
1/2+x,1/2-z,-y
y,1/2-x,1/2-z
1/2+y,-x,1/2-z
1/2+y,1/2-x,-z
z,1/2-y,1/2-x
1/2+z,-y,1/2-x
1/2+z,1/2-y,-x
-x,1/2+y,1/2-z
1/2-x,y,1/2-z
1/2-x,1/2+y,-z
-y,1/2+z,1/2-x
1/2-y,z,1/2-x
1/2-y,1/2+z,-x
-z,1/2+x,1/2-y
1/2-z,x,1/2-y
1/2-z,1/2+x,-y
-x,1/2+z,1/2-y
1/2-x,z,1/2-y
1/2-x,1/2+z,-y
-y,1/2+x,1/2-z
1/2-y,x,1/2-z
1/2-y,1/2+x,-z
-z,1/2+y,1/2-x
1/2-z,y,1/2-x
1/2-z,1/2+y,-x
-x,1/2-y,1/2+z
1/2-x,-y,1/2+z
1/2-x,1/2-y,z
-y,1/2-z,1/2+x
1/2-y,-z,1/2+x
1/2-y,1/2-z,x
-z,1/2-x,1/2+y
1/2-z,-x,1/2+y
1/2-z,1/2-x,y
-x,1/2-z,1/2+y
1/2-x,-z,1/2+y
1/2-x,1/2-z,y
-y,1/2-x,1/2+z
1/2-y,-x,1/2+z
1/2-y,1/2-x,z
-z,1/2-y,1/2+x
1/2-z,-y,1/2+x
1/2-z,1/2-y,x
-x,1/2-y,1/2-z
1/2-x,-y,1/2-z
1/2-x,1/2-y,-z
-y,1/2-z,1/2-x
1/2-y,-z,1/2-x
1/2-y,1/2-z,-x
-z,1/2-x,1/2-y
1/2-z,-x,1/2-y
1/2-z,1/2-x,-y
-x,1/2-z,1/2-y
1/2-x,-z,1/2-y
1/2-x,1/2-z,-y
-y,1/2-x,1/2-z
1/2-y,-x,1/2-z
1/2-y,1/2-x,-z
-z,1/2-y,1/2-x
1/2-z,-y,1/2-x
1/2-z,1/2-y,-x
-x,1/2+y,1/2+z
1/2-x,y,1/2+z
1/2-x,1/2+y,z
-y,1/2+z,1/2+x
1/2-y,z,1/2+x
1/2-y,1/2+z,x
-z,1/2+x,1/2+y
1/2-z,x,1/2+y
1/2-z,1/2+x,y
-x,1/2+z,1/2+y
1/2-x,z,1/2+y
1/2-x,1/2+z,y
-y,1/2+x,1/2+z
1/2-y,x,1/2+z
1/2-y,1/2+x,z
-z,1/2+y,1/2+x
1/2-z,y,1/2+x
1/2-z,1/2+y,x
x,1/2-y,1/2+z
1/2+x,-y,1/2+z
1/2+x,1/2-y,z
y,1/2-z,1/2+x
1/2+y,-z,1/2+x
1/2+y,1/2-z,x
z,1/2-x,1/2+y
1/2+z,-x,1/2+y
1/2+z,1/2-x,y
x,1/2-z,1/2+y
1/2+x,-z,1/2+y
1/2+x,1/2-z,y
y,1/2-x,1/2+z
1/2+y,-x,1/2+z
1/2+y,1/2-x,z
z,1/2-y,1/2+x
1/2+z,-y,1/2+x
1/2+z,1/2-y,x
x,1/2+y,1/2-z
1/2+x,y,1/2-z
1/2+x,1/2+y,-z
y,1/2+z,1/2-x
1/2+y,z,1/2-x
1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
1/2+x,z,1/2-y
1/2+x,1/2+z,-y
y,1/2+x,1/2-z
1/2+y,x,1/2-z
1/2+y,1/2+x,-z
z,1/2+y,1/2-x
1/2+z,y,1/2-x
1/2+z,1/2+y,-x
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Cl1- -1.000
================================================
FILE: pyxtal/database/cifs/NaSb3F10.cif
================================================
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_chemical_name_common 'New structure'
_cell_length_a 8.28500
_cell_length_b 8.28500
_cell_length_c 7.60000
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_space_group_name_H-M_alt 'P 63'
_space_group_IT_number 173
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, z+1/2'
'y, -x+y, z+1/2'
'x-y, x, z+1/2'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_B_iso_or_equiv
_atom_site_type_symbol
Sb 1.0 -0.116300 0.224300 0.550000 Biso 1.000000 Sb
Na 1.0 0.333333 0.666667 0.467000 Biso 1.000000 Na
F 1.0 0.035000 0.491000 0.581000 Biso 1.000000 F
F 1.0 0.204000 0.393000 0.294000 Biso 1.000000 F
F 1.0 0.111000 0.229000 0.640000 Biso 1.000000 F
F 1.0 0.666667 0.333333 0.545000 Biso 1.000000 F
================================================
FILE: pyxtal/database/cifs/NbO2.cif
================================================
# generated using pymatgen
data_NbO2
_symmetry_space_group_name_H-M I4_1/a
_cell_length_a 9.80017200
_cell_length_b 9.80017200
_cell_length_c 6.08831200
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 88
_chemical_formula_structural NbO2
_chemical_formula_sum 'Nb16 O32'
_cell_volume 584.74200958
_cell_formula_units_Z 16
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x, z+3/4'
3 '-x, -y, z'
4 'y+1/2, -x, z+3/4'
5 '-x+1/2, -y, -z+3/4'
6 'y, -x, -z'
7 'x+1/2, y, -z+3/4'
8 '-y, x, -z'
9 'x+1/2, y+1/2, z+1/2'
10 '-y, x+1/2, z+1/4'
11 '-x+1/2, -y+1/2, z+1/2'
12 'y, -x+1/2, z+1/4'
13 '-x, -y+1/2, -z+1/4'
14 'y+1/2, -x+1/2, -z+1/2'
15 'x, y+1/2, -z+1/4'
16 '-y+1/2, x+1/2, -z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Nb Nb0 16 0.01353150 0.24283950 0.84862150 1
O O1 16 0.10418550 0.34800750 0.13414850 1
O O2 16 0.10688600 0.36493400 0.60970500 1
================================================
FILE: pyxtal/database/cifs/NiS-Cm.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 0.1.8)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Cm'
_symmetry_Int_Tables_number 8
_symmetry_cell_setting monoclinic
_cell_length_a 5.669311
_cell_length_b 9.988657
_cell_length_c 3.073181
_cell_angle_alpha 90.000000
_cell_angle_beta 106.153678
_cell_angle_gamma 90.000000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ni Ni 4 0.362645 0.637032 0.388564 1
Ni Ni 2 0.246987 0.000000 0.643177 1
S S 4 0.206580 0.841872 0.105715 1
S S 2 0.646058 0.000000 0.771561 1
#END
================================================
FILE: pyxtal/database/cifs/P3_112.cif
================================================
data_global
_amcsd_formula_title 'Ag2 H O4 P'
loop_
_publ_author_name
'Tordjman I'
'Boudjada A'
'Guitel J'
'Masse R'
_journal_name_full 'Acta Crystallographica, Section B'
_journal_volume 34
_journal_year 1978
_journal_page_first 3723
_journal_page_last 3725
_publ_section_title
;
Structure de l'Hydrogenophosphate D'Argent
_cod_database_code 1008168
;
_database_code_amcsd 0016108
_chemical_formula_sum 'Ag2 P O4 H'
_chemical_formula_sum ''
_cell_length_a 6.190
_cell_length_b 6.190
_cell_length_c 9.015
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 299.142
_exptl_crystal_density_diffrn 5.191
_symmetry_space_group_name_H-M 'P 31 1 2'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'-x+y,y,1/3-z'
'-y,x-y,1/3+z'
'-y,-x,2/3-z'
'-x+y,-x,2/3+z'
'x,x-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ag1 -0.08180 0.08180 0.33333
Ag2 0.20510 -0.20510 0.33333
P1 0.50870 -0.50870 0.33333
O1 0.26670 0.41230 0.41470
O2 0.46090 0.27500 0.22470
H1 0.62000 0.24000 0.16667
================================================
FILE: pyxtal/database/cifs/P4_332.cif
================================================
data_global
_amcsd_formula_title 'Ge3 O8 Zn2'
loop_
_publ_author_name
'Joubert J'
'Durif A'
_journal_name_full 'Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences'
_journal_volume 256
_journal_year 1963
_journal_page_first 4403
_journal_page_last 4405
_publ_section_title
;
Preparation de spinelles lacunaires par reaction d'echange a l'etat solide.
_cod_database_code 1007256
;
_database_code_amcsd 0015937
_chemical_formula_sum 'Ge3 Zn2 O8'
_chemical_formula_sum ''
_cell_length_a 8.213
_cell_length_b 8.213
_cell_length_c 8.213
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 553.995
_exptl_crystal_density_diffrn 5.714
_symmetry_space_group_name_H-M 'P 43 3 2'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'-z,1/2+x,1/2-y'
'-y,1/2+z,1/2-x'
'-x,1/2+y,1/2-z'
'3/4-x,1/4+z,3/4+y'
'3/4-z,1/4+y,3/4+x'
'3/4-y,1/4+x,3/4+z'
'1/4-x,1/4-z,1/4-y'
'1/4-z,1/4-y,1/4-x'
'1/4-y,1/4-x,1/4-z'
'1/2-z,-x,1/2+y'
'1/2-y,-z,1/2+x'
'1/2-x,-y,1/2+z'
'1/2+z,1/2-x,-y'
'1/2+y,1/2-z,-x'
'1/2+x,1/2-y,-z'
'3/4+x,3/4-z,1/4+y'
'3/4+z,3/4-y,1/4+x'
'3/4+y,3/4-x,1/4+z'
'1/4+x,3/4+z,3/4-y'
'1/4+z,3/4+y,3/4-x'
'1/4+y,3/4+x,3/4-z'
'z,x,y'
'y,z,x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ge1 0.12500 0.36300 -0.11300
Zn1 0.00800 0.00800 0.00800
O1 0.13700 0.13700 0.38700
O2 0.38700 0.38700 0.38700
================================================
FILE: pyxtal/database/cifs/P4nmm.vasp
================================================
Sn2 O2
1.0
3.802900 0.000000 0.000000
0.000000 3.802900 0.000000
0.000000 0.000000 4.838200
Sn O
2 2
direct
0.500000 0.000000 0.238300 Sn
0.000000 0.500000 0.761700 Sn
0.000000 0.000000 0.000000 O
0.500000 0.500000 0.000000 O
================================================
FILE: pyxtal/database/cifs/P6_422.cif
================================================
data_global
_chemical_name_mineral 'Eucryptite'
loop_
_publ_author_name
'Pillars W W'
'Peacor D R'
_journal_name_full 'American Mineralogist'
_journal_volume 58
_journal_year 1973
_journal_page_first 681
_journal_page_last 690
_publ_section_title
;
The crystal structure of beta eucryptite as a function of temperature
T = 484 C
;
_database_code_amcsd 0000380
_chemical_formula_sum 'Si Al Li O4'
_chemical_formula_sum ''
_cell_length_a 5.251
_cell_length_b 5.251
_cell_length_c 11.192
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 267.253
_exptl_crystal_density_diffrn 2.349
_symmetry_space_group_name_H-M 'P 64 2 2'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'x,x-y,2/3-z'
'x-y,x,2/3+z'
'y,x,1/3-z'
'-y,x-y,1/3+z'
'-x+y,y,-z'
'-x,-y,z'
'-x,-x+y,2/3-z'
'-x+y,-x,2/3+z'
'-y,-x,1/3-z'
'y,-x+y,1/3+z'
'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Si 0.50000 0.00000 0.00000 0.01254
Al 0.50000 0.00000 0.50000 0.01191
Li 0.00000 0.00000 0.00000 0.08992
O 0.21050 0.40460 0.74560 0.03040
================================================
FILE: pyxtal/database/cifs/PAHYON01.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_VIII
_audit_block_doi 10.5517/cc9lxpg
_database_code_depnum_ccdc_archive 'CCDC 286306'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1107/S0108768105016563 2005
_audit_update_record
;
2005-10-12 deposited with the CCDC. 2021-05-12 downloaded from the CCDC.
;
_audit_creation_method CRYSTALS_ver_12-03-99
_chemical_formula_moiety ' C3 H4 N2 O2 '
_chemical_formula_sum ' C3 H4 N2 O2 '
_chemical_formula_weight 100.08
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M 'C 1 2/c 1 '
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
x+1/2,-y+1/2,z+1/2
_cell_length_a 9.3538(7)
_cell_length_b 12.1757(11)
_cell_length_c 7.2286(6)
_cell_angle_alpha 90
_cell_angle_beta 104.593(4)
_cell_angle_gamma 90
_cell_volume 796.70(11)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 730
_cell_measurement_theta_min 5
_cell_measurement_theta_max 27
_cell_measurement_temperature 190
_exptl_crystal_description ' plate '
_exptl_crystal_colour ' colourless '
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.02
_exptl_crystal_density_diffrn 1.669
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 416.000
_exptl_absorpt_coefficient_mu 0.142
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_absorpt_correction_T_min 0.99
_exptl_absorpt_correction_T_max 1.00
_diffrn_ambient_temperature 190
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method \w
_diffrn_reflns_number 1593
_diffrn_reflns_av_R_equivalents 0.02
_diffrn_reflns_theta_min 5.506
_diffrn_reflns_theta_max 27.442
_diffrn_reflns_theta_full 21.679
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.979
_diffrn_reflns_limit_h_min -12
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_limit_l_max 9
_diffrn_standards_number 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_decay_% 0.00
_reflns_number_total 886
_reflns_number_gt 886
_reflns_threshold_expression I>-10.00u(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all 0.0611
_refine_ls_R_factor_gt 0.0611
_refine_ls_wR_factor_all 0.1313
_refine_ls_wR_factor_gt 0.1313
_refine_ls_wR_factor_ref 0.1313
_refine_ls_goodness_of_fit_ref 1.1316
_refine_ls_number_reflns 886
_refine_ls_number_parameters 77
_refine_ls_number_restraints 0
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
p=P(6)*max(Fo^2,0) + (1-P(6))Fc^2
Method = SHELXL 97 (Sheldrick, 1997)
W = 1. / [Sigma^2(F*)+(P(1)p)^2+P(2)p+P(4)+P(5)Sin(theta) ]
P(i) are:
0.00 1.89 0.00 0.00 0.00 0.333
;
_refine_ls_shift/su_max 0.000095
_refine_diff_density_max 0.27
_refine_diff_density_min -0.25
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_structure_solution
;
SIR92 (Altomare et al, 1994)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2001)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2001)
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_type_symbol
C1 0.7974(3) 0.00484(19) 0.8218(3) 0.0271 Uani . 1.0000 C
N2 0.6630(2) 0.01532(16) 0.6856(3) 0.0271 Uani . 1.0000 N
C3 0.6326(3) 0.12247(19) 0.6338(3) 0.0280 Uani . 1.0000 C
C4 0.7522(3) 0.1883(2) 0.7508(4) 0.0326 Uani . 1.0000 C
N5 0.8510(3) 0.10869(19) 0.8685(3) 0.0374 Uani . 1.0000 N
O6 0.5237(2) 0.15458(14) 0.5136(3) 0.0376 Uani . 1.0000 O
O7 0.8518(2) -0.08264(14) 0.8866(3) 0.0366 Uani . 1.0000 O
H41 0.802(3) 0.224(3) 0.685(5) 0.0388 Uiso . 1.0000 H
H42 0.723(3) 0.236(3) 0.815(5) 0.0388 Uiso . 1.0000 H
H51 0.943(3) 0.119(2) 0.959(4) 0.0309 Uiso . 1.0000 H
H2 0.610(4) -0.038(3) 0.623(5) 0.0500 Uiso . 1.0000 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
C1 0.0268(12) 0.0249(11) 0.0285(11) -0.0012(9) 0.0050(9) 0.0002(9)
N2 0.0270(10) 0.0198(9) 0.0303(11) -0.0027(7) -0.0006(8) -0.0005(7)
C3 0.0328(12) 0.0236(11) 0.0255(12) -0.0033(9) 0.0035(9) 0.0005(8)
C4 0.0474(15) 0.0179(11) 0.0314(13) -0.0030(10) 0.0077(11) 0.0001(9)
N5 0.0327(12) 0.0373(12) 0.0362(13) -0.0040(10) -0.0030(10) -0.0052(9)
O6 0.0437(11) 0.0257(9) 0.0350(10) 0.0016(7) -0.0063(8) 0.0020(7)
O7 0.0360(10) 0.0262(9) 0.0417(11) 0.0036(7) -0.0009(8) 0.0020(7)
================================================
FILE: pyxtal/database/cifs/PPO.cif
================================================
# generated using pymatgen
data_P2Pb3O8
_symmetry_space_group_name_H-M C2/c
_cell_length_a 11.17927600
_cell_length_b 8.89390600
_cell_length_c 9.02647447
_cell_angle_alpha 90.00000000
_cell_angle_beta 113.30179428
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 15
_chemical_formula_structural P2Pb3O8
_chemical_formula_sum 'P8 Pb12 O32'
_cell_volume 824.27536727
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y, -z+1/2'
4 'x, -y, z+1/2'
5 'x+1/2, y+1/2, z'
6 '-x+1/2, -y+1/2, -z'
7 '-x+1/2, y+1/2, -z+1/2'
8 'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
P P0 8 0.21193100 0.29718100 0.69853800 1
Pb Pb1 8 0.14950100 0.04598000 0.93976800 1
Pb Pb2 4 0.00000000 0.41342300 0.25000000 1
O O3 8 0.13607100 0.20005600 0.23768800 1
O O4 8 0.15506150 0.13874650 0.64268300 1
O O5 8 0.15805250 0.41685050 0.56066500 1
O O6 8 0.17199950 0.34300750 0.84093300 1
================================================
FILE: pyxtal/database/cifs/PVO.cif
================================================
# generated using pymatgen
data_V2Pb3O8
_symmetry_space_group_name_H-M P2_1/c
_cell_length_a 7.50825400
_cell_length_b 6.57058900
_cell_length_c 9.53470756
_cell_angle_alpha 90.00000000
_cell_angle_beta 114.52196743
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 14
_chemical_formula_structural V2Pb3O8
_chemical_formula_sum 'V4 Pb6 O16'
_cell_volume 427.95452489
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, -z'
3 '-x, y+1/2, -z+1/2'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
V V0 4 0.19933300 0.01873300 0.40018100 1
Pb Pb1 4 0.38511500 0.61186200 0.28659500 1
Pb Pb2 2 0.00000000 0.00000000 0.00000000 1
O O3 4 0.04244300 0.53952400 0.22925200 1
O O4 4 0.24199400 0.69777500 0.02067900 1
O O5 4 0.27174300 0.23401600 0.51446600 1
O O6 4 0.32793500 0.52516900 0.78339300 1
================================================
FILE: pyxtal/database/cifs/Pm3.cif
================================================
data_global
_amcsd_formula_title 'Hg N3 O6 Rb'
loop_
_publ_author_name
'Ferrari A'
'Colla C'
_journal_name_full 'Gazzetta Chimica Italiana'
_journal_volume 65
_journal_year 1935
_journal_page_first 789
_journal_page_last 797
_publ_section_title
;
Mercurinitriti di metalli monovalenti
_cod_database_code 1010349
;
_database_code_amcsd 0017275
_chemical_formula_sum 'Rb Hg N3 O6'
_chemical_formula_sum ''
_cell_length_a 5.45
_cell_length_b 5.45
_cell_length_c 5.45
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 161.879
_exptl_crystal_density_diffrn 4.350
_symmetry_space_group_name_H-M 'P m 3'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'z,x,-y'
'z,-x,y'
'-z,x,y'
'-z,-x,-y'
'y,-z,-x'
'-y,-z,x'
'-y,z,-x'
'y,z,x'
'x,-y,z'
'-x,y,z'
'x,y,-z'
'-x,-y,-z'
'-z,-x,y'
'-z,x,-y'
'z,-x,-y'
'z,x,y'
'-y,z,x'
'y,z,-x'
'y,-z,x'
'-y,-z,-x'
'-x,y,-z'
'x,-y,-z'
'-x,-y,z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Rb1 0.00000 0.00000 0.00000
Hg1 0.50000 0.50000 0.50000
N1 0.00000 0.50000 0.50000
O1 0.00000 0.24000 0.50000
================================================
FILE: pyxtal/database/cifs/Pmmn.vasp
================================================
Cu2 Te2
1.0
3.100000 0.000000 0.000000
0.000000 4.020000 0.000000
0.000000 0.000000 6.860000
Cu Te
2 2
direct
0.000000 0.500000 0.449000 Cu
0.500000 0.000000 0.551000 Cu
0.000000 0.000000 0.223000 Te
0.500000 0.500000 0.777000 Te
================================================
FILE: pyxtal/database/cifs/Pn3.vasp
================================================
Cu4 O2
1.0
4.269600 0.000000 0.000000
0.000000 4.269600 0.000000
0.000000 0.000000 4.269600
Cu O
4 2
direct
0.250000 0.250000 0.250000 Cu
0.750000 0.750000 0.250000 Cu
0.750000 0.250000 0.750000 Cu
0.250000 0.750000 0.750000 Cu
0.000000 0.000000 0.000000 O
0.500000 0.500000 0.500000 O
================================================
FILE: pyxtal/database/cifs/Pn3m.vasp
================================================
Cu4 O2
1.0
4.268500 0.000000 0.000000
0.000000 4.268500 0.000000
0.000000 0.000000 4.268500
Cu O
4 2
direct
0.250000 0.250000 0.250000 Cu
0.750000 0.250000 0.750000 Cu
0.250000 0.750000 0.750000 Cu
0.750000 0.750000 0.250000 Cu
0.000000 0.000000 0.000000 O
0.500000 0.500000 0.500000 O
================================================
FILE: pyxtal/database/cifs/R-3.cif
================================================
data_global
_chemical_name_mineral 'Akimotoite'
loop_
_publ_author_name
'Horiuchi H'
'Hirano M'
'Ito E'
'Matsui Y'
_journal_name_full 'American Mineralogist'
_journal_volume 67
_journal_year 1982
_journal_page_first 788
_journal_page_last 793
_publ_section_title
;
MgSiO3 (ilmenite-type): Single crystal X-ray diffraction study
;
_database_code_amcsd 0000870
_chemical_formula_sum 'Si Mg O3'
_chemical_formula_sum ''
_cell_length_a 4.7284
_cell_length_b 4.7284
_cell_length_c 13.5591
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 262.537
_exptl_crystal_density_diffrn 3.810
_symmetry_space_group_name_H-M 'R -3'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'2/3+x,1/3+y,1/3+z'
'1/3+x,2/3+y,2/3+z'
'y,-x+y,-z'
'2/3+y,1/3-x+y,1/3-z'
'1/3+y,2/3-x+y,2/3-z'
'-x+y,-x,z'
'2/3-x+y,1/3-x,1/3+z'
'1/3-x+y,2/3-x,2/3+z'
'-x,-y,-z'
'2/3-x,1/3-y,1/3-z'
'1/3-x,2/3-y,2/3-z'
'-y,x-y,z'
'2/3-y,1/3+x-y,1/3+z'
'1/3-y,2/3+x-y,2/3+z'
'x-y,x,-z'
'2/3+x-y,1/3+x,1/3-z'
'1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.00000 0.00000 0.15768
Mg 0.00000 0.00000 0.35970
O 0.32140 0.03610 0.24077
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si 0.00535 0.00535 0.00531 0.00268 0.00000 0.00000
Mg 0.00849 0.00849 0.00550 0.00425 0.00000 0.00000
O 0.00578 0.00510 0.00745 0.00289 -0.00028 0.00028
================================================
FILE: pyxtal/database/cifs/R-3c.cif
================================================
data_global
_chemical_name_mineral 'Hematite'
loop_
_publ_author_name
'Blake R L'
'Hessevick R E'
'Zoltai T'
'Finger L W'
_journal_name_full 'American Mineralogist'
_journal_volume 51
_journal_year 1966
_journal_page_first 123
_journal_page_last 129
_publ_section_title
;
Refinement of the hematite structure
;
_database_code_amcsd 0000143
_chemical_compound_source 'Elba, Italy'
_chemical_formula_sum 'Fe2 O3'
_chemical_formula_sum ''
_cell_length_a 5.038
_cell_length_b 5.038
_cell_length_c 13.772
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 302.722
_exptl_crystal_density_diffrn 5.256
_symmetry_space_group_name_H-M 'R -3 c'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'2/3+x,1/3+y,1/3+z'
'1/3+x,2/3+y,2/3+z'
'x,x-y,1/2+z'
'2/3+x,1/3+x-y,5/6+z'
'1/3+x,2/3+x-y,1/6+z'
'y,x,1/2-z'
'2/3+y,1/3+x,5/6-z'
'1/3+y,2/3+x,1/6-z'
'-x+y,y,1/2+z'
'2/3-x+y,1/3+y,5/6+z'
'1/3-x+y,2/3+y,1/6+z'
'-x,-x+y,1/2-z'
'2/3-x,1/3-x+y,5/6-z'
'1/3-x,2/3-x+y,1/6-z'
'-y,-x,1/2+z'
'2/3-y,1/3-x,5/6+z'
'1/3-y,2/3-x,1/6+z'
'x-y,-y,1/2-z'
'2/3+x-y,1/3-y,5/6-z'
'1/3+x-y,2/3-y,1/6-z'
'y,-x+y,-z'
'2/3+y,1/3-x+y,1/3-z'
'1/3+y,2/3-x+y,2/3-z'
'-x+y,-x,z'
'2/3-x+y,1/3-x,1/3+z'
'1/3-x+y,2/3-x,2/3+z'
'-x,-y,-z'
'2/3-x,1/3-y,1/3-z'
'1/3-x,2/3-y,2/3-z'
'-y,x-y,z'
'2/3-y,1/3+x-y,1/3+z'
'1/3-y,2/3+x-y,2/3+z'
'x-y,x,-z'
'2/3+x-y,1/3+x,1/3-z'
'1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Fe 0.00000 0.00000 0.35530
O 0.30590 0.00000 0.25000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Fe 0.00772 0.00772 0.00279 0.00386 0.00000 0.00000
O 0.00656 0.00800 0.00442 0.00405 0.00177 0.00365
================================================
FILE: pyxtal/database/cifs/R32.cif
================================================
data_global
_chemical_name_mineral 'Heazlewoodite'
loop_
_publ_author_name
'Fleet M E'
_journal_name_full 'American Mineralogist'
_journal_volume 62
_journal_year 1977
_journal_page_first 341
_journal_page_last 345
_publ_section_title
;
The crystal structure of heazlewoodite, and metallic bonds in sulfide minerals
;
_database_code_amcsd 0000575
_chemical_formula_sum 'Ni3 S2'
_chemical_formula_sum ''
_cell_length_a 4.0821
_cell_length_b 4.0821
_cell_length_c 4.0821
_cell_angle_alpha 89.475
_cell_angle_beta 89.475
_cell_angle_gamma 89.475
_cell_volume 68.014
_exptl_crystal_density_diffrn 5.864
_symmetry_space_group_name_H-M 'R 3 2'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'-x,-z,-y'
'z,x,y'
'-y,-x,-z'
'y,z,x'
'-z,-y,-x'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ni 0.50000 0.24700 -0.24700 0.01431
S 0.25500 0.25500 0.25500 0.00063
================================================
FILE: pyxtal/database/cifs/TMPPIO03.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_TMPPIO03
#This CIF has been generated from an entry in the Cambridge Structural Database
_database_code_depnum_ccdc_archive 'CCDC 1272628'
_database_code_CSD TMPPIO03
loop_
_citation_id
_citation_doi
_citation_year
1 10.1107/S0567740881006560 1981
_audit_creation_method 'Created from the CSD'
_audit_update_record
;
2021-07-03 downloaded from the CCDC.
;
_database_code_NBS 538265
_chemical_name_common Tanane
_chemical_formula_moiety 'C9 H18 N1 O1'
_chemical_name_systematic '2,2,6,6-Tetramethylpiperidine-1-oxyl radical'
_chemical_absolute_configuration unk
_diffrn_ambient_temperature 295
_exptl_crystal_density_diffrn 1.052
#These two values have been output from a single CSD field.
_refine_ls_R_factor_gt 0.06
_refine_ls_wR_factor_gt 0.06
_diffrn_radiation_probe neutron
_diffrn_source 'neutron radiation'
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'F d d 2'
_symmetry_Int_Tables_number 43
_space_group_name_Hall 'F 2 -2d'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 x,1/2+y,1/2+z
3 1/2+x,y,1/2+z
4 1/2+x,1/2+y,z
5 1/4-x,1/4+y,1/4+z
6 1/4-x,3/4+y,3/4+z
7 3/4-x,1/4+y,3/4+z
8 3/4-x,3/4+y,1/4+z
9 1/4+x,1/4-y,1/4+z
10 1/4+x,3/4-y,3/4+z
11 3/4+x,1/4-y,3/4+z
12 3/4+x,3/4-y,1/4+z
13 1/2-x,-y,1/2+z
14 1/2-x,1/2-y,z
15 -x,-y,z
16 -x,1/2-y,1/2+z
_cell_length_a 22.64(2)
_cell_length_b 21.71(2)
_cell_length_c 8.030(6)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 3946.86
_cell_formula_units_Z 16
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
N1 N 0.38150 -0.12710 -0.17690
O1 O 0.33930 -0.08920 -0.15820
C1 C 0.37200 -0.17830 -0.29950
C2 C 0.43130 -0.20540 -0.34740
C3 C 0.46970 -0.22160 -0.19690
C4 C 0.48310 -0.15940 -0.10980
C5 C 0.42790 -0.12770 -0.04670
C6 C 0.34120 -0.15160 -0.45060
C7 C 0.33060 -0.22650 -0.21820
C8 C 0.44240 -0.06030 -0.00250
C9 C 0.40310 -0.16240 0.10390
H1 H 0.45390 -0.17630 -0.42340
H2 H 0.42050 -0.24860 -0.41330
H3 H 0.45260 -0.25260 -0.11760
H4 H 0.50940 -0.23510 -0.24180
H5 H 0.51080 -0.16750 -0.00320
H6 H 0.50360 -0.13060 -0.19040
H7 H 0.36580 -0.11570 -0.50650
H8 H 0.29920 -0.13450 -0.41930
H9 H 0.33900 -0.18510 -0.54290
H10 H 0.31650 -0.25630 -0.31730
H11 H 0.35300 -0.25160 -0.12490
H12 H 0.29180 -0.20280 -0.18090
H13 H 0.45350 -0.03810 -0.11170
H14 H 0.40330 -0.03880 0.05540
H15 H 0.47770 -0.06040 0.08010
H16 H 0.36170 -0.13870 0.14130
H17 H 0.39870 -0.20210 0.09100
H18 H 0.43030 -0.15330 0.20690
#END
================================================
FILE: pyxtal/database/cifs/WEXBOS.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_r080122c
_audit_block_doi 10.5517/ccthsqs
_database_code_depnum_ccdc_archive 'CCDC 759956'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C3NJ40909K 2013
_audit_update_record
;
2009-12-30 deposited with the CCDC. 2020-08-10 downloaded from the CCDC.
;
#TrackingRef '3.cif'
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C30 H20 S2'
_chemical_formula_weight 444.58
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M P2(1)/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 6.1134(12)
_cell_length_b 12.529(3)
_cell_length_c 14.622(3)
_cell_angle_alpha 90.00
_cell_angle_beta 92.51(3)
_cell_angle_gamma 90.00
_cell_volume 1118.9(4)
_cell_formula_units_Z 2
_cell_measurement_temperature 113(2)
_cell_measurement_reflns_used 3173
_cell_measurement_theta_min 3.228
_cell_measurement_theta_max 27.876
_exptl_crystal_description ?
_exptl_crystal_colour ?
_exptl_crystal_size_max 0.12
_exptl_crystal_size_mid 0.10
_exptl_crystal_size_min 0.06
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.320
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 464
_exptl_absorpt_coefficient_mu 0.254
_exptl_absorpt_correction_type MULTI-SCAN
_exptl_absorpt_correction_T_min 0.9702
_exptl_absorpt_correction_T_max 0.9849
_exptl_absorpt_process_details crystalclear
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 113(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'rotating anode'
_diffrn_radiation_monochromator confocal
_diffrn_measurement_device_type 'rigaku saturn'
_diffrn_measurement_method '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number 0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time 0
_diffrn_standards_decay_% 0
_diffrn_reflns_number 11099
_diffrn_reflns_av_R_equivalents 0.0382
_diffrn_reflns_av_sigmaI/netI 0.0251
_diffrn_reflns_limit_h_min -7
_diffrn_reflns_limit_h_max 7
_diffrn_reflns_limit_k_min -14
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_theta_min 3.23
_diffrn_reflns_theta_max 25.02
_reflns_number_total 1971
_reflns_number_gt 1790
_reflns_threshold_expression >2sigma(I)
_computing_data_collection crystalclear
_computing_cell_refinement crystalclear
_computing_data_reduction crystalclear
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'Bruker SHELXTL'
_computing_publication_material 'Bruker SHELXTL'
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+0.8557P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment CONSTR
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_number_reflns 1971
_refine_ls_number_parameters 145
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0481
_refine_ls_R_factor_gt 0.0444
_refine_ls_wR_factor_ref 0.1179
_refine_ls_wR_factor_gt 0.1151
_refine_ls_goodness_of_fit_ref 1.103
_refine_ls_restrained_S_all 1.103
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.22534(8) 0.53581(4) 0.40313(3) 0.0216(2) Uani 1 1 d . . .
C1 C 0.2657(3) 0.40127(16) 0.43257(14) 0.0207(5) Uani 1 1 d . . .
C2 C 0.4304(3) 0.34219(17) 0.38299(13) 0.0215(5) Uani 1 1 d . . .
C3 C 0.6212(3) 0.39254(18) 0.35633(14) 0.0232(5) Uani 1 1 d . . .
H3 H 0.6457 0.4635 0.3723 0.028 Uiso 1 1 calc R . .
C4 C 0.7740(4) 0.33929(19) 0.30674(14) 0.0277(5) Uani 1 1 d . . .
H4 H 0.9004 0.3742 0.2899 0.033 Uiso 1 1 calc R . .
C5 C 0.7388(4) 0.23372(19) 0.28209(15) 0.0310(5) Uani 1 1 d . . .
H5 H 0.8413 0.1974 0.2487 0.037 Uiso 1 1 calc R . .
C6 C 0.5497(4) 0.18253(18) 0.30750(15) 0.0297(5) Uani 1 1 d . . .
H6 H 0.5262 0.1116 0.2909 0.036 Uiso 1 1 calc R . .
C7 C 0.3956(4) 0.23536(17) 0.35712(15) 0.0256(5) Uani 1 1 d . . .
H7 H 0.2691 0.2002 0.3733 0.031 Uiso 1 1 calc R . .
C8 C 0.1249(3) 0.36778(16) 0.49696(14) 0.0194(4) Uani 1 1 d . . .
C9 C 0.1156(3) 0.25999(16) 0.53958(13) 0.0208(5) Uani 1 1 d . . .
C10 C 0.2961(4) 0.21768(18) 0.58838(14) 0.0256(5) Uani 1 1 d . . .
H10 H 0.4259 0.2564 0.5934 0.031 Uiso 1 1 calc R . .
C11 C 0.2837(4) 0.11852(19) 0.62939(15) 0.0302(5) Uani 1 1 d . . .
H11 H 0.4047 0.0913 0.6624 0.036 Uiso 1 1 calc R . .
C12 C 0.0938(4) 0.05990(18) 0.62164(16) 0.0307(5) Uani 1 1 d . . .
H12 H 0.0870 -0.0073 0.6484 0.037 Uiso 1 1 calc R . .
C13 C -0.0885(4) 0.10163(18) 0.57352(15) 0.0279(5) Uani 1 1 d . . .
H13 H -0.2178 0.0625 0.5686 0.034 Uiso 1 1 calc R . .
C14 C -0.0777(3) 0.20061(17) 0.53320(14) 0.0237(5) Uani 1 1 d . . .
H14 H -0.2002 0.2282 0.5014 0.028 Uiso 1 1 calc R . .
C15 C 0.0176(3) 0.54750(16) 0.47789(14) 0.0204(5) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0254(3) 0.0195(3) 0.0202(3) 0.00227(19) 0.0029(2) 0.0018(2)
C1 0.0244(11) 0.0188(10) 0.0185(10) 0.0013(8) -0.0020(8) 0.0011(8)
C2 0.0260(11) 0.0232(11) 0.0150(10) 0.0015(8) -0.0037(8) 0.0063(9)
C3 0.0260(11) 0.0250(11) 0.0179(10) 0.0017(8) -0.0040(8) 0.0003(9)
C4 0.0249(11) 0.0378(13) 0.0202(11) 0.0017(9) -0.0011(9) 0.0026(10)
C5 0.0325(13) 0.0377(13) 0.0227(11) -0.0050(10) 0.0002(9) 0.0090(10)
C6 0.0400(13) 0.0234(12) 0.0252(12) -0.0050(9) -0.0028(10) 0.0069(10)
C7 0.0292(12) 0.0234(11) 0.0237(11) 0.0000(9) -0.0033(9) 0.0014(9)
C8 0.0221(10) 0.0158(10) 0.0196(10) -0.0030(8) -0.0054(8) 0.0036(8)
C9 0.0262(11) 0.0196(10) 0.0168(10) -0.0024(8) 0.0017(8) 0.0038(8)
C10 0.0279(11) 0.0245(12) 0.0240(11) 0.0000(9) -0.0035(9) 0.0035(9)
C11 0.0340(13) 0.0308(13) 0.0250(12) 0.0015(10) -0.0052(9) 0.0093(10)
C12 0.0443(14) 0.0222(11) 0.0259(12) 0.0028(9) 0.0053(10) 0.0072(10)
C13 0.0302(12) 0.0258(12) 0.0283(12) -0.0039(9) 0.0060(9) -0.0022(9)
C14 0.0259(11) 0.0222(11) 0.0230(11) -0.0010(9) 0.0005(9) 0.0049(9)
C15 0.0226(11) 0.0211(10) 0.0175(10) 0.0004(8) -0.0003(8) 0.0006(8)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C15 1.718(2) . ?
S1 C1 1.755(2) . ?
C1 C8 1.369(3) . ?
C1 C2 1.467(3) . ?
C2 C3 1.396(3) . ?
C2 C7 1.405(3) . ?
C3 C4 1.380(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.383(3) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C15 1.432(3) 3_566 ?
C8 C9 1.490(3) . ?
C9 C10 1.393(3) . ?
C9 C14 1.396(3) . ?
C10 C11 1.383(3) . ?
C10 H10 0.9300 . ?
C11 C12 1.374(3) . ?
C11 H11 0.9300 . ?
C12 C13 1.394(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.376(3) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C15 1.376(4) 3_566 ?
C15 C8 1.431(3) 3_566 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C15 S1 C1 91.47(10) . . ?
C8 C1 C2 130.63(19) . . ?
C8 C1 S1 112.17(15) . . ?
C2 C1 S1 117.11(15) . . ?
C3 C2 C7 118.3(2) . . ?
C3 C2 C1 120.66(19) . . ?
C7 C2 C1 121.0(2) . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.8(2) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 119.6(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C7 C6 C5 120.9(2) . . ?
C7 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
C6 C7 C2 119.9(2) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C1 C8 C15 110.95(18) . 3_566 ?
C1 C8 C9 127.04(18) . . ?
C15 C8 C9 121.99(18) 3_566 . ?
C10 C9 C14 118.74(19) . . ?
C10 C9 C8 121.03(19) . . ?
C14 C9 C8 120.21(18) . . ?
C11 C10 C9 120.5(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.4(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.1(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.5(2) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C15 C15 C8 114.3(2) 3_566 3_566 ?
C15 C15 S1 111.1(2) 3_566 . ?
C8 C15 S1 134.59(16) 3_566 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C15 S1 C1 C8 0.01(16) . . . . ?
C15 S1 C1 C2 176.93(16) . . . . ?
C8 C1 C2 C3 -148.4(2) . . . . ?
S1 C1 C2 C3 35.3(2) . . . . ?
C8 C1 C2 C7 34.8(3) . . . . ?
S1 C1 C2 C7 -141.46(17) . . . . ?
C7 C2 C3 C4 -0.7(3) . . . . ?
C1 C2 C3 C4 -177.58(19) . . . . ?
C2 C3 C4 C5 0.3(3) . . . . ?
C3 C4 C5 C6 0.1(3) . . . . ?
C4 C5 C6 C7 0.0(3) . . . . ?
C5 C6 C7 C2 -0.4(3) . . . . ?
C3 C2 C7 C6 0.8(3) . . . . ?
C1 C2 C7 C6 177.63(19) . . . . ?
C2 C1 C8 C15 -176.1(2) . . . 3_566 ?
S1 C1 C8 C15 0.3(2) . . . 3_566 ?
C2 C1 C8 C9 5.2(4) . . . . ?
S1 C1 C8 C9 -178.39(16) . . . . ?
C1 C8 C9 C10 59.3(3) . . . . ?
C15 C8 C9 C10 -119.3(2) 3_566 . . . ?
C1 C8 C9 C14 -122.4(2) . . . . ?
C15 C8 C9 C14 59.0(3) 3_566 . . . ?
C14 C9 C10 C11 0.2(3) . . . . ?
C8 C9 C10 C11 178.52(19) . . . . ?
C9 C10 C11 C12 0.7(3) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C11 C12 C13 C14 0.6(3) . . . . ?
C12 C13 C14 C9 0.3(3) . . . . ?
C10 C9 C14 C13 -0.7(3) . . . . ?
C8 C9 C14 C13 -179.06(19) . . . . ?
C1 S1 C15 C15 -0.3(2) . . . 3_566 ?
C1 S1 C15 C8 -179.6(2) . . . 3_566 ?
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full 25.02
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max 1.100
_refine_diff_density_min -0.375
_refine_diff_density_rms 0.055
================================================
FILE: pyxtal/database/cifs/YICMOP.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_171207_fpt_o
_audit_block_doi 10.5517/ccdc.csd.cc1zqndr
_database_code_depnum_ccdc_archive 'CCDC 1839025'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8TA03753A 2018
loop_
_audit_author_name
_audit_author_address
'Shuixing Li'
;Zhejiang University
China
;
_audit_update_record
;
2018-04-23 deposited with the CCDC. 2020-08-11 downloaded from the CCDC.
;
_audit_creation_date 2017-12-07
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number 2016/6
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C16 H12 F2 O2 S2'
_chemical_formula_sum 'C16 H12 F2 O2 S2'
_chemical_formula_weight 338.38
_chemical_melting_point ?
_chemical_oxdiff_formula 'C H N O S'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_H-M_alt 'P 1 21/n 1'
_space_group_name_Hall '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
_cell_length_a 5.5646(6)
_cell_length_b 6.9441(8)
_cell_length_c 18.902(2)
_cell_angle_alpha 90
_cell_angle_beta 98.039(12)
_cell_angle_gamma 90
_cell_volume 723.22(15)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 1412
_cell_measurement_temperature 150
_cell_measurement_theta_max 29.2899
_cell_measurement_theta_min 3.1227
_shelx_estimated_absorpt_T_max 0.962
_shelx_estimated_absorpt_T_min 0.871
_exptl_absorpt_coefficient_mu 0.394
_exptl_absorpt_correction_T_max 1.00000
_exptl_absorpt_correction_T_min 0.90430
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details ?
_exptl_crystal_colour colourless
_exptl_crystal_colour_primary colourless
_exptl_crystal_density_diffrn 1.554
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description needle
_exptl_crystal_F_000 348
_exptl_crystal_size_max 0.36
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.1
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0446
_diffrn_reflns_av_unetI/netI 0.0455
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max 6
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_k_max 8
_diffrn_reflns_limit_k_min -6
_diffrn_reflns_limit_l_max 22
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_number 4341
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.346
_diffrn_reflns_theta_min 3.129
_diffrn_ambient_temperature 150
_diffrn_detector_area_resol_mean 10.3592
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
1 omega -43.00 32.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -11.4683 82.0000 162.0000 75
#__ type_ start__ end____ width___ exp.time_
2 omega -89.00 19.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- -11.4683 -77.0000 30.0000 108
#__ type_ start__ end____ width___ exp.time_
3 omega -12.00 83.00 1.0000 3.0000
omega____ theta____ kappa____ phi______ frames
- 11.7808 38.0000 -30.0000 95
;
_diffrn_measurement_device_type 'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method '\w scans'
_diffrn_orient_matrix_UB_11 -0.0849732000
_diffrn_orient_matrix_UB_12 -0.0762612000
_diffrn_orient_matrix_UB_13 -0.0066228000
_diffrn_orient_matrix_UB_21 -0.0512797000
_diffrn_orient_matrix_UB_22 0.0451494000
_diffrn_orient_matrix_UB_23 -0.0322472000
_diffrn_orient_matrix_UB_31 0.0820705000
_diffrn_orient_matrix_UB_32 -0.0507383000
_diffrn_orient_matrix_UB_33 -0.0187424000
_diffrn_radiation_monochromator graphite
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage 0.000
_reflns_Friedel_fraction_full .
_reflns_Friedel_fraction_max .
_reflns_number_gt 1052
_reflns_number_total 1326
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta 26.32
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement 'ShelXL (Sheldrick, 2015)'
_computing_structure_solution 'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max 0.350
_refine_diff_density_min -0.323
_refine_diff_density_rms 0.065
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.059
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 101
_refine_ls_number_reflns 1326
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0605
_refine_ls_R_factor_gt 0.0449
_refine_ls_restrained_S_all 1.059
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0454P)^2^+0.6891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1040
_refine_ls_wR_factor_ref 0.1151
_refine_special_details ?
_olex2_refinement_description
;
1. Fixed Uiso
At 1.2 times of:
All C(H) groups
At 1.5 times of:
All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
C1(H1), C2(H2), C3(H3)
2.b Idealised Me refined as rotating group:
C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.87928(14) 0.36755(12) 0.69599(4) 0.0361(3) Uani 1 1 d . . . . .
F1 F 0.7303(3) 0.1706(2) 0.47265(8) 0.0288(4) Uani 1 1 d . . . . .
O1 O 0.3882(3) 0.3033(3) 0.37282(9) 0.0241(5) Uani 1 1 d . . . . .
C1 C 1.1403(6) 0.2406(4) 0.71533(17) 0.0365(8) Uani 1 1 d . . . . .
H1 H 1.211257 0.208324 0.762493 0.044 Uiso 1 1 calc R . . . .
C2 C 1.2358(5) 0.1906(4) 0.65633(17) 0.0349(7) Uani 1 1 d . . . . .
H2 H 1.382931 0.120332 0.657869 0.042 Uiso 1 1 calc R . . . .
C3 C 1.0969(5) 0.2523(4) 0.59171(14) 0.0214(6) Uani 1 1 d . . . . .
H3 H 1.139058 0.229242 0.545452 0.026 Uiso 1 1 calc R . . . .
C4 C 0.8880(5) 0.3523(4) 0.60527(14) 0.0232(6) Uani 1 1 d . . . . .
C5 C 0.6911(5) 0.4285(4) 0.55247(14) 0.0208(6) Uani 1 1 d . . . . .
C6 C 0.6201(5) 0.3379(4) 0.48725(14) 0.0216(6) Uani 1 1 d . . . . .
C7 C 0.4381(5) 0.4038(4) 0.43583(13) 0.0209(6) Uani 1 1 d . . . . .
C8 C 0.1991(6) 0.1629(4) 0.37483(16) 0.0352(7) Uani 1 1 d . . . . .
H8A H 0.167357 0.097109 0.328593 0.053 Uiso 1 1 calc GR . . . .
H8B H 0.050853 0.227400 0.384818 0.053 Uiso 1 1 calc GR . . . .
H8C H 0.250283 0.068422 0.412459 0.053 Uiso 1 1 calc GR . . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0384(5) 0.0420(5) 0.0258(4) -0.0043(3) -0.0023(3) 0.0067(4)
F1 0.0322(9) 0.0238(8) 0.0297(9) -0.0053(7) 0.0016(7) 0.0081(7)
O1 0.0281(10) 0.0247(10) 0.0195(10) -0.0038(8) 0.0037(8) -0.0036(8)
C1 0.0375(17) 0.0368(17) 0.0310(17) 0.0021(14) -0.0097(14) -0.0022(14)
C2 0.0212(15) 0.0335(17) 0.049(2) 0.0041(15) 0.0006(14) -0.0012(13)
C3 0.0186(13) 0.0215(14) 0.0234(14) 0.0027(11) -0.0002(10) -0.0006(11)
C4 0.0255(15) 0.0199(14) 0.0236(15) 0.0012(11) 0.0018(11) -0.0051(11)
C5 0.0220(14) 0.0199(13) 0.0206(13) 0.0025(11) 0.0035(11) -0.0017(11)
C6 0.0223(14) 0.0175(13) 0.0255(15) -0.0003(11) 0.0053(11) 0.0019(11)
C7 0.0249(14) 0.0214(13) 0.0174(13) -0.0013(11) 0.0061(11) -0.0055(11)
C8 0.0437(19) 0.0315(16) 0.0307(17) -0.0067(13) 0.0056(14) -0.0128(14)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.695(3) . ?
S1 C4 1.726(3) . ?
F1 C6 1.360(3) . ?
O1 C7 1.375(3) . ?
O1 C8 1.439(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.346(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.417(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.408(4) . ?
C4 C5 1.474(4) . ?
C5 C6 1.391(4) . ?
C5 C7 1.402(4) 3_666 ?
C6 C7 1.380(4) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C4 92.29(14) . . ?
C7 O1 C8 112.4(2) . . ?
S1 C1 H1 123.8 . . ?
C2 C1 S1 112.4(2) . . ?
C2 C1 H1 123.8 . . ?
C1 C2 H2 123.1 . . ?
C1 C2 C3 113.9(3) . . ?
C3 C2 H2 123.1 . . ?
C2 C3 H3 124.5 . . ?
C4 C3 C2 110.9(3) . . ?
C4 C3 H3 124.5 . . ?
C3 C4 S1 110.48(19) . . ?
C3 C4 C5 127.5(2) . . ?
C5 C4 S1 122.0(2) . . ?
C6 C5 C4 122.0(2) . . ?
C6 C5 C7 115.3(2) . 3_666 ?
C7 C5 C4 122.7(2) 3_666 . ?
F1 C6 C5 119.1(2) . . ?
F1 C6 C7 116.6(2) . . ?
C7 C6 C5 124.3(2) . . ?
O1 C7 C5 120.8(2) . 3_666 ?
O1 C7 C6 118.8(2) . . ?
C6 C7 C5 120.4(2) . 3_666 ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
_shelx_res_file
;
TITL 171207_fpt_o_a.res in P2(1)/n
171207_fpt_o.res
created by SHELXL-2016/6 at 12:54:18 on 07-Dec-2017
REM Old TITL 171207_FPT_O in P21/n #14
REM SHELXT solution in P2(1)/n
REM R1 0.137, Rweak 0.553, Alpha 0.015, Orientation as input
REM Formula found by SHELXT: C8 O2 S
CELL 0.71073 5.5646 6.9441 18.9022 90 98.039 90
ZERR 2 0.0006 0.0008 0.0024 0 0.012 0
LATT 1
SYMM 0.5-X,0.5+Y,0.5-Z
SFAC C H F O S
UNIT 32 24 4 4 4
L.S. 6
PLAN 20
SIZE 0.1 0.18 0.36
TEMP -123.15
BOND $H
htab
list 4
fmap 2
acta
SHEL 999 0.83
REM
REM
REM
WGHT 0.045400 0.689100
FVAR 1.04322
S1 5 0.879281 0.367555 0.695985 11.00000 0.03841 0.04205 =
0.02583 -0.00431 -0.00230 0.00671
F1 3 0.730341 0.170568 0.472653 11.00000 0.03222 0.02378 =
0.02971 -0.00533 0.00155 0.00812
O1 4 0.388158 0.303313 0.372816 11.00000 0.02812 0.02468 =
0.01947 -0.00379 0.00367 -0.00363
C1 1 1.140310 0.240584 0.715325 11.00000 0.03752 0.03676 =
0.03102 0.00210 -0.00971 -0.00218
AFIX 43
H1 2 1.211257 0.208324 0.762493 11.00000 -1.20000
AFIX 0
C2 1 1.235801 0.190588 0.656330 11.00000 0.02117 0.03348 =
0.04869 0.00412 0.00065 -0.00115
AFIX 43
H2 2 1.382931 0.120332 0.657869 11.00000 -1.20000
AFIX 0
C3 1 1.096888 0.252288 0.591707 11.00000 0.01858 0.02148 =
0.02338 0.00271 -0.00021 -0.00063
AFIX 43
H3 2 1.139058 0.229242 0.545452 11.00000 -1.20000
AFIX 0
C4 1 0.888029 0.352310 0.605266 11.00000 0.02552 0.01995 =
0.02363 0.00119 0.00178 -0.00512
C5 1 0.691060 0.428519 0.552469 11.00000 0.02199 0.01994 =
0.02061 0.00247 0.00347 -0.00170
C6 1 0.620084 0.337920 0.487248 11.00000 0.02229 0.01748 =
0.02551 -0.00029 0.00525 0.00189
C7 1 0.438110 0.403755 0.435833 11.00000 0.02488 0.02140 =
0.01743 -0.00131 0.00614 -0.00547
C8 1 0.199084 0.162860 0.374832 11.00000 0.04368 0.03150 =
0.03067 -0.00665 0.00559 -0.01280
AFIX 137
H8A 2 0.167357 0.097109 0.328593 11.00000 -1.50000
H8B 2 0.050853 0.227400 0.384818 11.00000 -1.50000
H8C 2 0.250283 0.068422 0.412459 11.00000 -1.50000
AFIX 0
HKLF 4
REM 171207_fpt_o_a.res in P2(1)/n
REM R1 = 0.0449 for 1052 Fo > 4sig(Fo) and 0.0605 for all 1326 data
REM 101 parameters refined using 0 restraints
END
WGHT 0.0454 0.6909
REM Instructions for potential hydrogen bonds
EQIV $2 x-1/2, -y+1/2, z-1/2
HTAB C8 S1_$2
EQIV $3 x-1, y, z
HTAB C8 F1_$3
REM Highest difference peak 0.350, deepest hole -0.323, 1-sigma level 0.065
Q1 1 0.9968 0.2482 0.5975 11.00000 0.05 0.35
Q2 1 1.1793 0.2761 0.6144 11.00000 0.05 0.32
Q3 1 1.1177 0.1983 0.6170 11.00000 0.05 0.31
Q4 1 1.0895 0.2231 0.5777 11.00000 0.05 0.30
Q5 1 1.0712 0.3385 0.7185 11.00000 0.05 0.24
Q6 1 1.2268 0.2825 0.6829 11.00000 0.05 0.23
Q7 1 0.3622 0.4641 0.3600 11.00000 0.05 0.22
Q8 1 0.5858 0.4730 0.5672 11.00000 0.05 0.22
Q9 1 1.2092 0.2579 0.7148 11.00000 0.05 0.21
Q10 1 0.4607 0.3303 0.3384 11.00000 0.05 0.20
Q11 1 0.0955 0.1993 0.2587 11.00000 0.05 0.19
Q12 1 0.0868 0.1799 0.4145 11.00000 0.05 0.19
Q13 1 0.3057 0.3589 0.3266 11.00000 0.05 0.19
Q14 1 0.8349 0.3964 0.5794 11.00000 0.05 0.19
Q15 1 1.1562 0.2135 0.7843 11.00000 0.05 0.18
Q16 1 0.7082 0.4205 0.5183 11.00000 0.05 0.18
Q17 1 0.8901 0.4859 0.7425 11.00000 0.05 0.17
Q18 1 0.6723 0.5309 0.5482 11.00000 0.05 0.17
Q19 1 0.1245 -0.1152 0.3159 11.00000 0.05 0.16
Q20 1 1.1217 0.1581 0.6800 11.00000 0.05 0.16
;
_shelx_res_checksum 42163
_shelx_hkl_file
;
0 0 3 0.02 1.25
0 0 4 735.73 17.29
0 0 4 732.34 22.55
0 0 -5 -0.92 1.74
0 0 5 1.90 3.78
0 0 -6 262.93 12.55
0 0 6 247.94 16.13
0 0 7 -2.72 3.32
0 0 -7 -0.72 2.39
0 0 -8 96.73 8.86
0 0 8 99.64 12.30
0 0 9 4.91 4.50
0 0 9 -0.70 4.43
0 0 -9 1.22 2.09
0 0 -10 1105.90 33.33
0 0 10 1032.38 43.08
0 0 11 2.41 5.27
0 0 -11 8.56 3.91
0 0 -12 1770.04 45.43
0 0 12 1605.81 59.87
0 0 12 1657.40 60.06
0 0 -13 14.30 4.94
0 0 13 16.39 7.92
0 0 13 17.32 9.00
0 0 -14 2.40 1.94
0 0 14 3.02 4.90
0 0 14 -3.48 5.33
0 0 15 7.56 7.94
0 0 15 4.65 5.48
0 0 -15 0.99 2.54
0 0 -16 202.51 17.71
0 0 16 187.58 24.63
0 0 -17 7.42 3.88
0 0 17 -2.15 5.17
0 0 -18 19.04 5.82
0 0 18 208.24 27.24
0 0 19 -3.66 7.39
0 0 20 47.11 14.41
0 0 21 6.55 6.99
0 0 22 64.70 18.00
0 0 23 -5.27 7.62
0 0 24 5.20 7.11
0 0 25 12.14 10.43
0 1 -1 1874.38 24.18
0 1 -2 709.20 14.41
0 -1 2 670.70 19.89
0 1 2 730.58 20.96
0 1 -3 130.43 7.31
0 -1 3 144.11 10.08
0 1 3 144.24 10.71
0 -1 -3 120.95 7.01
0 1 4 4167.28 62.12
0 -1 4 4123.45 56.60
0 1 -4 4159.96 47.72
0 1 -5 174.45 11.23
0 -1 5 163.12 10.76
0 1 5 160.93 13.66
0 -1 5 183.36 12.86
0 1 -6 1320.11 35.35
0 -1 6 1291.59 35.44
0 -1 6 1343.20 34.02
0 1 6 1341.48 41.53
0 -1 7 1791.95 43.47
0 -1 7 1686.84 41.76
0 1 7 1753.41 50.30
0 1 -7 1783.88 43.18
0 -1 8 3141.11 63.15
0 -1 8 3265.96 61.95
0 1 8 3305.87 73.24
0 1 -8 3259.98 60.69
0 -1 8 3272.67 62.80
0 1 9 18.65 9.06
0 -1 9 5.38 4.01
0 -1 9 4.73 3.70
0 -1 9 11.78 4.41
0 -1 -9 9.73 3.13
0 1 -9 13.61 5.36
0 1 -10 2264.70 54.52
0 -1 10 2166.38 60.16
0 -1 10 2315.67 56.44
0 -1 10 2276.96 59.74
0 1 10 2283.81 67.72
0 -1 -10 2317.43 42.37
0 -1 -11 80.33 8.46
0 -1 -11 59.07 11.83
0 -1 11 73.41 12.29
0 -1 11 83.45 11.28
0 1 11 87.73 14.62
0 1 -11 88.85 11.65
0 -1 -12 53.40 11.51
0 -1 -12 36.32 5.98
0 1 12 55.14 12.46
0 -1 12 53.38 8.83
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5 -2 -2 583.59 38.97
-5 2 1 36.87 12.57
-5 2 1 21.59 6.75
5 2 -1 18.50 10.09
5 -2 -1 24.03 8.77
-5 2 0 442.94 27.92
5 2 0 406.19 38.85
-5 2 0 395.45 39.18
5 -2 0 401.98 31.20
-5 2 -1 -2.29 6.41
-5 2 -1 6.46 2.70
5 -2 1 2.53 3.19
5 2 1 10.14 6.59
-5 2 -2 204.49 17.78
5 2 2 244.11 30.60
5 -2 2 229.11 23.09
-5 2 -2 221.40 30.95
5 -2 3 45.68 10.02
-5 2 -3 71.44 17.92
5 2 3 69.80 17.10
-5 2 -4 175.38 27.79
5 2 4 189.96 27.13
5 -2 4 138.37 17.44
5 2 5 47.33 14.56
-5 2 -5 32.70 12.36
5 -2 5 12.02 5.89
-5 2 -6 164.00 27.76
5 2 6 173.12 24.55
5 -2 6 141.53 17.45
-5 2 -7 49.31 16.23
5 2 7 32.30 10.76
5 -2 7 34.80 8.96
-5 2 -8 78.50 19.90
5 2 8 78.96 16.93
5 -2 8 81.31 13.59
-5 2 -9 23.13 12.53
5 2 9 23.29 9.22
-5 2 -10 70.48 19.69
5 2 10 62.62 15.95
-5 2 -11 49.93 17.36
5 2 11 30.28 11.18
-5 2 -12 237.07 36.61
5 2 12 182.18 27.59
-5 2 -13 43.73 16.39
5 2 13 5.46 6.79
5 2 14 44.79 13.85
5 2 15 59.80 17.25
5 2 16 -6.77 8.79
-5 3 18 -8.51 9.36
5 3 -17 58.16 18.44
-5 3 17 10.01 7.46
5 3 -16 8.84 7.90
-5 3 16 5.12 6.93
-5 3 15 14.45 9.62
5 3 -15 -12.11 8.85
-5 3 14 65.68 17.80
5 3 -14 93.02 22.06
-5 3 13 111.22 22.09
5 3 -13 75.33 20.54
5 3 -12 47.30 16.10
-5 3 12 36.36 12.62
-5 3 11 4.10 3.62
5 3 -11 -4.08 6.23
5 3 -10 142.11 25.47
-5 3 10 136.55 22.95
-5 3 10 135.52 18.26
5 3 -9 15.81 8.61
-5 3 9 37.89 10.14
5 -3 -9 19.92 9.92
-5 3 9 17.11 6.84
-5 3 8 31.58 9.28
5 -3 -8 18.76 8.57
-5 3 8 27.67 10.91
5 3 -8 31.88 11.88
-5 3 7 6.19 5.08
5 -3 -7 6.97 3.99
-5 3 7 11.11 7.31
5 3 -7 14.83 8.46
-5 3 6 10.73 6.56
-5 3 6 -2.35 5.20
5 3 -6 -5.29 6.55
5 -3 -6 -0.62 4.63
-5 3 5 65.45 14.99
-5 3 5 58.05 12.56
5 -3 -5 35.05 11.12
5 3 -5 64.34 16.57
-5 3 4 8.15 5.01
-5 3 4 1.28 2.37
5 -3 -4 3.21 3.81
-5 3 4 4.35 4.58
5 3 -4 10.90 8.59
-5 3 3 28.03 10.66
-5 3 3 15.02 6.62
-5 3 3 21.69 6.44
5 3 -3 31.90 11.72
5 -3 -3 28.08 8.77
5 -3 -2 241.93 24.28
-5 3 2 228.69 21.12
5 3 -2 262.88 32.85
-5 3 2 266.92 32.00
5 3 -1 193.07 28.70
-5 3 1 190.03 26.86
5 -3 -1 165.08 19.47
-5 3 0 10.24 6.88
5 -3 0 9.29 5.50
5 3 0 7.83 7.20
-5 3 -1 1.38 6.31
5 -3 1 4.92 5.09
5 3 1 -7.09 9.15
-5 3 -2 110.00 22.06
-5 3 -2 137.17 11.87
5 3 2 164.04 26.26
5 -3 2 157.78 17.16
-5 3 -3 0.42 6.31
5 3 3 14.62 8.93
5 -3 3 4.65 4.63
5 3 4 335.25 37.83
-5 3 -4 330.52 39.25
5 -3 4 303.20 22.11
-5 3 -5 -1.06 6.69
5 3 5 0.79 6.67
-5 3 -6 17.56 11.58
5 3 6 2.23 6.82
-5 3 -7 392.68 44.58
5 3 7 465.42 43.54
-5 3 -8 434.79 47.44
5 3 8 479.80 45.01
-5 3 -9 41.74 15.64
5 3 9 43.56 14.42
-5 3 -10 16.46 8.79
5 3 10 37.37 14.01
-5 3 -11 14.42 10.19
5 3 11 17.06 9.87
5 3 12 -2.50 6.00
5 3 13 -1.36 9.26
5 3 14 169.49 29.65
-5 4 17 -31.60 13.81
-5 4 16 4.77 6.44
-5 4 15 9.32 7.91
5 4 -15 23.84 12.06
5 4 -14 -9.75 8.19
-5 4 14 -8.77 8.10
5 4 -13 123.46 25.48
-5 4 13 106.54 22.57
5 4 -12 23.74 12.43
-5 4 12 34.91 11.79
5 4 -11 55.68 16.79
-5 4 11 41.20 13.52
-5 4 10 264.32 31.81
-5 4 10 304.24 27.51
5 4 -10 298.25 37.59
-5 4 9 28.58 8.93
-5 4 9 32.29 12.35
5 4 -9 23.25 10.19
-5 4 8 12.09 6.45
-5 4 8 9.32 7.44
5 4 -8 5.04 8.10
-5 4 7 55.27 13.70
-5 4 7 50.14 13.61
5 4 -7 38.72 13.71
-5 4 6 -3.32 5.28
-5 4 6 2.54 4.92
5 4 -6 7.39 4.68
-5 4 5 118.43 20.24
-5 4 5 115.84 16.77
5 4 -5 142.21 25.69
-5 4 4 42.06 12.00
5 4 -4 39.05 13.77
-5 4 4 38.72 9.20
-5 4 3 -14.38 8.27
5 4 -3 1.06 9.56
-5 4 3 -1.35 3.29
-5 4 2 51.00 14.42
5 4 -2 38.79 14.11
-5 4 1 46.28 13.96
5 4 -1 52.69 15.31
-5 4 0 9.38 9.16
5 4 0 7.73 6.43
-5 4 -1 122.95 23.00
5 4 1 101.19 21.51
-5 4 -2 -2.37 5.26
5 4 2 11.98 9.02
5 4 3 252.56 34.32
-5 4 -3 250.92 34.38
-5 4 -4 126.60 24.59
5 4 4 138.67 25.93
-5 4 -5 96.96 22.27
5 4 5 92.25 21.27
-5 4 -6 44.66 15.92
5 4 6 28.66 11.86
-5 4 -7 -19.47 11.19
5 4 7 0.67 5.64
-5 4 -8 -28.86 13.31
5 4 8 -1.55 6.29
-5 4 -9 16.82 10.46
5 4 9 31.35 12.79
5 4 10 23.47 11.42
5 4 11 96.97 23.18
-5 5 16 22.42 12.33
-5 5 15 -9.13 7.95
-5 5 14 13.48 9.91
5 5 -13 17.74 9.98
-5 5 13 1.85 7.03
5 5 -12 149.59 28.76
-5 5 12 169.32 26.96
-5 5 11 175.87 26.02
5 5 -11 231.67 34.76
5 5 -10 -17.73 10.45
-5 5 10 4.03 5.01
-5 5 9 -20.09 9.14
5 5 -9 -2.67 6.49
5 5 -8 34.72 13.17
-5 5 8 24.85 8.93
-5 5 7 13.37 6.58
5 5 -7 28.44 12.37
-5 5 6 -1.14 3.77
5 5 -6 2.29 5.38
-5 5 5 6.69 6.98
5 5 -5 7.87 7.52
-5 5 4 22.70 9.12
5 5 -4 13.41 9.11
5 5 -3 207.10 32.30
-5 5 3 204.66 28.79
-5 5 2 -4.23 5.84
5 5 -2 -11.06 9.90
-5 5 1 57.34 15.97
5 5 -1 96.36 22.71
-5 5 0 113.55 23.37
5 5 0 120.81 24.70
-5 5 -1 15.26 9.41
5 5 1 0.73 5.95
-5 5 -2 -16.04 9.99
5 5 2 19.31 11.14
-5 5 -3 12.95 9.00
5 5 3 17.25 10.62
-5 5 -4 19.08 10.43
5 5 4 9.14 7.25
-5 5 -5 173.61 30.49
5 5 5 274.65 37.64
-5 5 -6 21.86 13.39
5 5 6 12.71 9.27
-5 5 -7 27.96 13.08
5 5 7 -0.35 9.90
5 6 -8 79.32 22.10
5 6 -7 -1.26 5.50
5 6 -6 116.99 24.36
-5 6 6 92.85 18.68
5 6 -5 16.81 10.47
-5 6 5 2.48 3.88
5 6 -4 76.49 20.49
-5 6 4 28.14 11.02
5 6 -3 6.63 9.71
-5 6 3 0.08 3.58
-5 6 2 0.04 3.70
5 6 -2 2.22 8.17
-5 6 1 178.86 29.34
5 6 -1 207.37 33.89
-5 6 0 -3.18 5.03
5 6 0 78.29 21.34
-5 6 -1 -13.18 8.49
5 6 1 -14.40 10.24
-5 6 -2 33.93 13.29
-5 6 -3 5.56 6.51
-5 7 4 26.51 10.95
-5 7 3 -10.51 7.22
-5 7 2 193.36 30.40
-5 7 1 49.92 16.24
6 0 -15 -13.59 9.50
6 0 -14 23.48 13.50
6 0 -13 1.50 6.56
6 0 -12 18.40 10.61
6 0 -11 11.65 6.90
6 0 -10 250.68 34.52
6 0 -9 -12.66 8.40
6 0 -8 3.58 7.15
6 0 -7 -14.57 8.96
6 0 -6 230.86 30.96
6 0 -5 -2.32 5.22
6 0 -4 1.47 4.41
6 0 -3 -0.19 7.50
6 0 -2 6.14 6.79
6 0 -1 4.84 8.45
6 0 0 218.93 28.82
6 0 1 6.41 6.68
6 0 2 137.16 23.07
6 0 3 1.46 5.07
6 0 4 113.05 20.97
6 0 5 -1.35 4.82
6 0 6 172.03 25.76
6 0 7 2.35 4.64
6 0 8 3.69 4.86
-6 0 -9 20.40 12.67
6 0 9 14.43 8.59
6 0 10 56.14 15.58
6 -1 -15 53.51 17.39
6 1 -14 16.07 11.60
6 -1 -14 2.06 5.11
6 -1 -13 -3.16 6.03
6 1 -13 -0.86 4.44
6 -1 -12 141.37 26.64
6 1 -12 126.72 25.74
6 -1 -11 21.85 12.02
6 1 -11 27.68 11.62
6 -1 -10 14.14 9.87
6 1 -10 2.74 4.06
6 -1 -9 65.27 16.92
6 1 -9 67.20 18.31
6 1 -8 16.33 10.49
6 -1 -8 34.16 12.47
6 1 -7 113.44 22.96
6 -1 -7 109.50 20.90
6 1 -6 -1.49 7.00
6 -1 -6 12.00 8.34
6 1 -5 82.50 19.82
6 -1 -5 66.43 16.43
6 -1 -4 159.91 25.25
6 1 -4 145.27 25.40
6 -1 -3 42.07 12.75
6 1 -3 41.88 13.85
6 -1 -2 13.87 7.54
6 1 -2 4.43 6.46
6 -1 -1 96.80 18.70
6 1 -1 142.88 24.30
6 -1 0 148.35 22.47
6 1 0 224.18 30.60
6 1 1 119.58 22.45
6 -1 1 76.04 16.47
-6 1 -2 101.66 23.22
6 1 2 93.23 20.34
6 -1 2 56.06 14.07
-6 1 -3 -15.43 9.74
6 1 3 -5.20 8.33
6 -1 3 2.70 5.95
-6 1 -4 12.12 9.38
6 1 4 11.26 9.07
6 -1 4 8.04 5.71
-6 1 -5 6.99 8.05
6 1 5 13.32 8.37
6 -1 5 19.85 8.79
-6 1 -6 145.44 29.49
6 1 6 133.61 24.33
6 -1 6 102.28 18.12
-6 1 -7 6.00 7.47
6 1 7 9.68 7.87
6 -1 7 24.70 9.91
-6 1 -8 -16.63 11.30
6 1 8 3.11 5.42
6 1 9 11.69 6.45
6 1 10 87.89 20.49
6 1 11 87.02 20.39
6 1 12 147.24 27.03
-6 2 16 22.38 14.17
-6 2 15 42.62 17.51
-6 2 14 59.45 16.75
6 -2 -14 15.46 9.46
-6 2 13 38.52 14.01
6 -2 -13 16.84 10.34
6 2 -13 52.27 16.31
6 -2 -12 11.51 8.48
6 2 -12 -6.23 8.17
6 2 -11 113.50 24.74
6 -2 -11 105.81 23.33
-6 2 10 -2.42 3.55
6 -2 -10 10.25 7.39
6 2 -10 5.16 8.39
-6 2 9 -7.64 5.57
6 -2 -9 6.57 6.80
-6 2 8 8.56 6.47
6 2 -8 -5.30 6.37
6 2 -7 138.09 26.07
-6 2 7 128.81 22.42
6 -2 -7 141.26 23.89
-6 2 6 5.94 5.85
6 -2 -6 -3.53 4.64
6 -2 -5 22.20 9.48
6 2 -5 31.46 11.73
6 2 -4 3.69 6.18
6 -2 -4 1.52 4.18
6 2 -3 384.63 41.52
-6 2 3 345.19 39.16
6 -2 -3 279.79 30.60
-6 2 2 120.70 23.97
6 2 -2 111.29 22.44
6 -2 -2 101.00 18.43
-6 2 1 3.62 7.67
6 2 -1 -13.96 8.94
6 -2 -1 3.06 4.96
-6 2 0 72.12 18.86
6 -2 0 29.56 10.05
6 2 0 50.50 15.52
6 -2 1 6.78 5.06
6 2 1 -0.96 4.58
-6 2 -2 -2.14 5.61
6 -2 2 -7.47 5.16
6 2 2 6.13 5.17
-6 2 -3 139.93 27.41
6 -2 3 130.87 19.73
6 2 3 135.19 24.67
-6 2 -4 62.72 18.68
6 2 4 54.27 16.85
-6 2 -5 -5.78 7.52
6 2 5 7.89 7.32
-6 2 -6 4.44 7.75
6 2 6 -12.45 8.94
-6 2 -7 110.48 25.72
6 2 7 73.90 19.32
6 2 8 24.91 11.50
6 2 9 9.34 7.69
6 2 10 44.20 15.96
6 2 11 16.89 11.95
-6 3 15 19.57 11.43
-6 3 14 22.72 11.75
-6 3 13 49.89 16.17
-6 3 12 16.79 9.62
6 3 -11 174.05 30.84
-6 3 11 165.63 27.71
6 3 -10 155.13 29.57
-6 3 10 150.66 26.23
6 -3 -10 143.71 25.66
6 -3 -9 69.72 17.71
-6 3 9 89.46 18.25
6 3 -9 66.00 19.74
-6 3 9 91.20 20.28
6 3 -8 23.00 12.13
-6 3 8 22.77 9.10
6 -3 -8 24.87 8.85
-6 3 8 33.91 12.90
-6 3 7 73.37 17.96
-6 3 7 55.53 14.67
6 3 -7 70.08 19.55
6 -3 -7 56.46 14.82
-6 3 6 -6.92 6.74
-6 3 6 -2.11 6.01
6 -3 -6 -1.81 4.85
6 3 -6 2.99 6.21
-6 3 5 98.76 20.42
-6 3 5 83.05 16.55
6 -3 -5 52.70 14.09
6 3 -5 84.33 20.58
-6 3 4 19.28 11.09
6 3 -4 25.79 11.95
6 -3 -4 27.36 9.88
6 3 -3 -4.08 6.05
6 -3 -3 -17.40 7.79
-6 3 2 60.10 17.10
6 3 -2 77.80 20.80
6 -3 -2 54.03 12.83
-6 3 1 83.36 20.84
6 3 -1 100.00 22.39
-6 3 0 135.44 25.68
6 3 0 95.98 22.16
-6 3 -1 64.27 17.26
6 3 1 113.39 23.72
-6 3 -2 16.52 10.05
6 3 2 -2.51 6.98
-6 3 -3 26.33 12.46
6 3 3 9.48 9.06
-6 3 -4 96.69 22.57
6 3 4 92.31 22.12
-6 3 -5 -4.77 7.66
6 3 5 -0.10 6.04
-6 3 -6 -2.46 5.37
6 3 6 -1.92 5.82
6 3 7 29.92 12.73
6 3 8 21.64 11.48
6 3 10 6.49 8.83
-6 4 14 14.35 10.44
-6 4 13 15.49 10.50
-6 4 12 40.64 14.17
6 4 -8 56.75 18.42
-6 4 7 -9.01 5.93
6 4 -7 -9.01 9.06
-6 4 6 24.70 10.21
6 4 -6 28.68 14.60
-6 4 5 38.09 13.01
6 4 -5 42.38 14.80
-6 4 4 34.59 12.87
6 4 -4 33.71 13.22
-6 4 3 13.77 9.00
6 4 -3 9.89 6.21
-6 4 2 140.01 25.96
6 4 -2 156.02 28.60
-6 4 1 62.23 17.74
6 4 -1 25.17 12.28
-6 4 0 -15.60 9.40
6 4 0 -6.12 7.12
-6 4 -1 1.93 4.07
6 4 1 18.61 8.93
-6 4 -2 73.89 19.84
6 4 2 74.55 19.94
-6 4 -3 132.34 26.97
6 4 3 118.70 25.73
-6 5 6 9.24 6.28
-6 5 5 34.85 12.67
-6 5 4 46.51 14.76
-6 5 3 -4.26 6.37
-6 5 2 55.70 16.67
-6 5 1 31.48 13.12
-6 5 0 141.72 27.42
-6 5 -1 87.26 22.91
7 0 -9 118.70 25.98
7 0 -8 -0.92 4.09
7 0 -7 174.71 30.44
7 0 -6 -2.11 5.49
7 0 -5 8.73 7.60
7 0 -4 -14.20 9.58
7 0 -3 54.29 17.07
7 0 -2 -6.96 6.92
7 0 -1 39.95 13.95
7 0 0 -0.90 7.73
7 0 1 -0.90 3.97
7 0 2 -0.04 4.46
7 0 3 70.07 18.94
7 0 4 32.07 12.60
7 0 5 177.67 28.83
7 -1 -10 -18.12 10.85
-7 1 9 25.27 10.90
7 -1 -9 45.65 15.73
7 -1 -8 50.24 16.30
-7 1 8 88.19 20.52
7 1 -8 84.69 22.67
-7 1 7 -6.14 6.40
7 1 -7 -6.84 7.78
7 -1 -7 2.47 5.68
-7 1 6 18.88 10.64
7 -1 -6 24.21 11.51
7 1 -5 65.27 18.56
-7 1 5 29.75 12.71
7 -1 -5 68.70 18.86
7 1 -4 20.94 11.15
-7 1 4 24.06 11.25
7 1 -3 33.23 13.78
-7 1 3 61.10 18.21
7 -1 -3 39.55 13.39
-7 1 2 -3.45 5.63
7 -1 -2 8.54 11.39
7 1 -2 13.36 7.44
7 -1 -1 12.72 8.25
7 1 -1 16.64 10.21
-7 1 0 40.19 14.61
7 -1 0 37.12 13.47
7 1 0 28.72 11.67
7 -1 1 25.58 11.01
7 1 1 13.85 9.16
7 1 2 22.76 10.28
7 1 3 11.11 8.44
7 1 4 39.68 14.74
7 1 5 61.87 19.26
7 1 6 6.42 7.84
-7 2 12 -14.84 10.61
7 -2 -11 -15.92 8.92
7 -2 -10 26.40 13.27
7 -2 -9 14.37 9.61
-7 2 8 30.92 11.79
7 -2 -8 72.03 18.92
-7 2 7 -4.30 4.72
7 -2 -7 25.89 11.95
-7 2 6 18.10 9.81
7 -2 -6 8.51 7.92
-7 2 5 7.01 7.59
7 -2 -5 22.16 11.95
7 -2 -4 22.30 11.09
-7 2 4 10.23 8.15
7 2 -3 2.07 6.14
7 -2 -3 -12.12 8.29
-7 2 2 61.02 17.23
7 2 -2 73.68 20.74
-7 2 1 1.94 5.40
7 2 -1 5.60 8.63
7 2 0 58.11 18.42
7 2 1 -5.66 8.36
7 -3 -9 -5.01 6.51
-7 3 6 24.09 10.75
-7 3 5 12.58 8.52
-7 3 4 68.68 18.97
-7 3 3 76.82 20.74
-7 3 2 18.79 11.08
0 0 0 0.00 0.00
_computing_structure_solution 'SHELXT 2014/5 (Sheldrick, 2014)'
;
_shelx_hkl_checksum 45405
_olex2_submission_special_instructions 'No special instructions were received'
================================================
FILE: pyxtal/database/cifs/__init__.py
================================================
================================================
FILE: pyxtal/database/cifs/anthracene.cif
================================================
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################
data_ANTCEN24
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/c'
_symmetry_Int_Tables_number 14
_space_group_name_Hall '-P 2ybc'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,1/2+y,1/2-z
3 -x,-y,-z
4 x,1/2-y,1/2+z
_cell_length_a 9.3056(6)
_cell_length_b 5.9879(3)
_cell_length_c 8.4252(5)
_cell_angle_alpha 90
_cell_angle_beta 102.620(6)
_cell_angle_gamma 90
_cell_volume 458.119
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
C1 C 0.58950(11) 0.36625(19) 0.62036(13) 0.0215 Uani
C2 C 0.68314(13) 0.2371(2) 0.74332(13) 0.0256 Uani
H1 H 0.6486(14) 0.094(3) 0.7692(16) 0.0290 Uiso
C3 C 0.81698(14) 0.3147(2) 0.82163(15) 0.0304 Uani
H2 H 0.8792(18) 0.222(3) 0.903(2) 0.0430 Uiso
C4 C 0.86753(14) 0.5265(2) 0.78125(15) 0.0310 Uani
H3 H 0.9696(16) 0.579(2) 0.8432(16) 0.0330 Uiso
C5 C 0.78184(13) 0.6554(2) 0.66477(14) 0.0263 Uani
H4 H 0.8154(14) 0.807(3) 0.6335(17) 0.0360 Uiso
C6 C 0.63965(12) 0.5817(2) 0.58077(12) 0.0215 Uani
C7 C 0.54864(12) 0.71035(19) 0.46170(13) 0.0224 Uani
H5 H 0.5853(15) 0.856(2) 0.4363(15) 0.0240 Uiso
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0233(6) 0.0226(6) 0.0199(6) -0.0010(4) 0.0075(4) 0.0014(4)
C2 0.0287(6) 0.0245(6) 0.0246(6) 0.0032(5) 0.0079(5) 0.0028(5)
C3 0.0278(7) 0.0369(7) 0.0253(6) 0.0036(5) 0.0033(5) 0.0062(5)
C4 0.0243(6) 0.0386(8) 0.0290(6) -0.0036(5) 0.0033(4) -0.0007(5)
C5 0.0250(6) 0.0271(7) 0.0270(6) -0.0029(5) 0.0062(4) -0.0026(5)
C6 0.0227(6) 0.0226(6) 0.0203(6) -0.0031(4) 0.0073(4) -0.0003(4)
C7 0.0260(6) 0.0205(6) 0.0221(6) -0.0009(5) 0.0083(4) -0.0012(5)
#END
================================================
FILE: pyxtal/database/cifs/aspirin-c.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 0.2.0)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_from_pyxtal
#Energy: -18.62258295 eV/cell
_symmetry_space_group_name_H-M 'P21/c'
_symmetry_Int_Tables_number 14
_symmetry_cell_setting monoclinic
_cell_length_a 6.236361
_cell_length_b 16.898537
_cell_length_c 10.389847
_cell_angle_alpha 90.000000
_cell_angle_beta 53.698230
_cell_angle_gamma 90.000000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
C C 4 0.637000 0.654000 0.485000 1
C C 4 0.615000 0.743000 0.484000 1
O O 4 0.787000 0.786000 0.377000 1
O O 4 0.391000 0.770000 0.623000 1
C C 4 0.324000 0.848000 0.655000 1
C C 4 0.331000 0.883000 0.776000 1
C C 4 0.270000 0.963000 0.815000 1
C C 4 0.199000 1.009000 0.734000 1
C C 4 0.192000 0.975000 0.613000 1
C C 4 0.251000 0.894000 0.574000 1
C C 4 0.236000 0.861000 0.445000 1
O O 4 0.256000 0.901000 0.341000 1
O O 4 0.133000 0.789000 0.469000 1
H H 4 0.723000 0.638000 0.547000 1
H H 4 0.439000 0.627000 0.546000 1
H H 4 0.762000 0.632000 0.362000 1
H H 4 0.388000 0.846000 0.837000 1
H H 4 0.281000 0.989000 0.906000 1
H H 4 0.155000 1.072000 0.761000 1
H H 4 0.143000 1.012000 0.548000 1
H H 4 0.097000 0.790000 0.389000 1
#END
================================================
FILE: pyxtal/database/cifs/aspirin.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_asp100
_audit_block_doi 10.5517/cc66zzb
_database_code_depnum_ccdc_archive 'CCDC 185472'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/b203379h 2003
_audit_update_record
;
2002-05-09 deposited with the CCDC. 2020-02-22 downloaded from the CCDC.
;
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
2-(acetoyloxy)benzoic acid
;
_chemical_name_common Aspirin
_chemical_formula_sum 'C9 H8 O4'
_chemical_formula_weight 180.16
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_length_neutron
_atom_type_scat_source
C C 6.646 'International Tables Vol C Table 4.4.4.1'
H H -3.739 'International Tables Vol C Table 4.4.4.1'
O O 5.803 'International Tables Vol C Table 4.4.4.1'
_symmetry_cell_setting Monoclinic
_symmetry_space_group_name_H-M P21/c
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
_cell_length_a 11.233(3)
_cell_length_b 6.5440(10)
_cell_length_c 11.231(3)
_cell_angle_alpha 90.00
_cell_angle_beta 95.89(2)
_cell_angle_gamma 90.00
_cell_volume 821.2(3)
_cell_formula_units_Z 4
_cell_measurement_temperature 100(1)
_cell_measurement_reflns_used 25
_cell_measurement_theta_min ?
_exptl_crystal_description 'irregular prism'
_exptl_crystal_colour colourless
_exptl_crystal_size_max 8
_exptl_crystal_size_mid 4
_exptl_crystal_size_min 1.5
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.456
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 21
_exptl_absorpt_coefficient_mu '1.0550, at 1 Angstrom'
_exptl_absorpt_correction_type empirical
_exptl_absorpt_correction_T_min 0.45
_exptl_absorpt_correction_T_max 0.75
_exptl_absorpt_process_details
;
The linear absorption coefficient is wavelength dependent
and it is calculated as:
mu = 0.80 + 0.75 * lambda [cm^-1]
;
_exptl_special_details
;
For peak integration a local UB matrix refined for each frame,
using approximately 25 reflections.
Hence _cell_measurement_reflns_used 25
For final cell dimensions an average of all local
cells was performed and estimated standard uncertainties
were obtained from the spread of the local observations
Because of the nature of the experiment, it is not possible to give values of
theta_min and theta_max for the cell determination.
Instead, we can give values of
#_cell_measurement_sin(theta)/lambda_min 0.20
#_cell_measurement_sin(theta)/lambda_max 0.75
The same applies for the wavelength used for the experiment.
The range of wavelengths used was 0.5-5.0 Angstroms,
BUT the bulk of the diffraction information is obtained from
wavelengths in the range 0.7-2.5 Angstroms.
The data collection procedures on the SXD instrument used
for the single crystal neutron data collection are most
recently summarised in the Appendix to the following paper
Wilson, C.C. (1997). J. Mol. Struct. 405, 207-217.
;
_diffrn_ambient_temperature 100(2)
_diffrn_radiation_wavelength 0.5-5.0
_diffrn_radiation_type neutron
_diffrn_radiation_source 'ISIS spallation source'
_diffrn_measurement_device SXD
_diffrn_measurement_method 'time-of-flight LAUE diffraction'
_diffrn_reflns_number 3971
_diffrn_reflns_av_R_equivalents 0.068
_diffrn_reflns_av_sigmaI/netI 0.0414
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 14
_diffrn_reflns_limit_l_min -16
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_theta_min ?
_diffrn_reflns_theta_max ?
_reflns_number_total 1151
_reflns_number_gt 1151
_reflns_threshold_expression >2sigma(I)
_computing_data_collection ?
_computing_cell_refinement ?
_computing_data_reduction ?
_computing_structure_solution ?
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics 'ORTEP (Johnson, 1994)'
_computing_publication_material ?
_refine_special_details
;
These data are by no means complete.
They were collected in a very restricted geometry due
to the microwave apparatus also installed at the time.
The data/parameter ratio is also rather small, however
the refinements are stable and supportive of the
observations presented in the paper.
The microwave source was switched OFF for these data.
The variable wavelength nature of the data collection
procedure means that sensible values of
#_diffrn_reflns_theta_min & _diffrn_reflns_theta_max
cannot be given
It is also difficult to estimate realistic values of
maximum sin(theta)/lambda values for two reasons:
(i) Different sin(theta)/lambda ranges are accessed
in different parts of the detectors
(ii) The nature of the data collection occasionally
allows some reflections at very high sin(theta)/lambda
to be observed even when no real attempt has been
made to measure data in this region.
However, we can attempt to estimate the sin(theta)/lambda limits as follows:
#_diffrn_reflns_sin(theta)/lambda_min 0.05
#_diffrn_reflns_sin(theta)/lambda_max 0.75
Note also that reflections for which the standard profile fitting integration
procedure fails are excluded from the data set, thus resulting in a high
elimination rate of weak or "unobserved" peaks from the final data set.
The extinction coefficient reported in _refine_ls_extinction_coef is in this
case the refined value of the mosaic spread in units of 10^-4 rad^-1
The reference for the extinction method used is:
Becker, P. & Coppens, P. (1974). Acta Cryst. A30, 129-148.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0763P)^2^+0.3996P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment refall
_refine_ls_extinction_method 'Becker-Coppens Lorentzian model'
_refine_ls_extinction_coef 0.06
_refine_ls_number_reflns 1151
_refine_ls_number_parameters 190
_refine_ls_number_restraints 0
_refine_ls_R_factor_all 0.0958
_refine_ls_R_factor_gt 0.0958
_refine_ls_wR_factor_ref 0.2369
_refine_ls_wR_factor_gt 0.2369
_refine_ls_goodness_of_fit_ref 1.468
_refine_ls_restrained_S_all 1.468
_refine_ls_shift/su_max 0.001
_refine_ls_shift/su_mean 0.000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1537(4) 0.5603(6) 0.0665(6) 0.0115(9) Uani 1 1 d . . .
C2 C 0.2473(4) 0.4838(6) 0.0088(5) 0.0118(10) Uani 1 1 d . . .
C3 C 0.2998(4) 0.2977(7) 0.0414(7) 0.0174(12) Uani 1 1 d . . .
C4 C 0.2609(4) 0.1876(7) 0.1352(7) 0.0199(12) Uani 1 1 d . . .
C5 C 0.1686(4) 0.2620(7) 0.1942(7) 0.0174(12) Uani 1 1 d . . .
C6 C 0.1158(4) 0.4463(7) 0.1614(6) 0.0158(11) Uani 1 1 d . . .
C7 C 0.0903(4) 0.7562(7) 0.0372(5) 0.0113(9) Uani 1 1 d . . .
C8 C 0.3674(4) 0.7373(7) -0.0623(6) 0.0137(10) Uani 1 1 d . . .
C9 C 0.3993(5) 0.8399(9) -0.1740(7) 0.0214(12) Uani 1 1 d . . .
O1 O 0.1235(5) 0.8590(10) -0.0527(9) 0.0201(15) Uani 1 1 d . . .
O2 O 0.0098(6) 0.8130(9) 0.0966(8) 0.0205(13) Uani 1 1 d . . .
O3 O 0.2886(5) 0.5827(8) -0.0890(7) 0.0136(11) Uani 1 1 d . . .
O4 O 0.4029(6) 0.7815(11) 0.0367(8) 0.0248(16) Uani 1 1 d . . .
H1 H 0.3698(11) 0.2377(19) -0.0095(17) 0.035(3) Uani 1 1 d . . .
H2 H 0.3016(12) 0.0396(16) 0.1593(16) 0.033(3) Uani 1 1 d . . .
H3 H 0.1406(11) 0.174(2) 0.2688(19) 0.040(4) Uani 1 1 d . . .
H4 H 0.0433(10) 0.507(2) 0.2083(16) 0.031(3) Uani 1 1 d . . .
H5 H 0.4618(18) 0.960(3) -0.145(3) 0.059(6) Uani 1 1 d . . .
H6 H 0.3200(16) 0.897(5) -0.224(3) 0.088(12) Uani 1 1 d . . .
H7 H 0.434(3) 0.735(4) -0.240(3) 0.072(7) Uani 1 1 d . . .
H8 H 0.0713(10) 0.9855(18) -0.0642(15) 0.030(3) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0116(13) 0.0103(15) 0.013(3) 0.0003(14) 0.0039(19) 0.0000(11)
C2 0.0125(14) 0.0133(17) 0.010(3) -0.0038(14) 0.0035(19) 0.0000(11)
C3 0.0186(17) 0.0144(19) 0.020(4) -0.0003(18) 0.007(2) 0.0048(13)
C4 0.0183(18) 0.0138(19) 0.028(4) 0.0034(19) 0.006(2) 0.0039(13)
C5 0.0132(15) 0.0177(19) 0.022(4) 0.0047(19) 0.006(2) 0.0016(13)
C6 0.0143(15) 0.0155(18) 0.018(3) 0.0037(17) 0.005(2) 0.0013(13)
C7 0.0127(14) 0.0126(18) 0.009(3) 0.0005(15) 0.0044(17) 0.0025(11)
C8 0.0103(13) 0.0199(19) 0.012(3) -0.0024(17) 0.0050(18) -0.0027(12)
C9 0.023(2) 0.029(3) 0.013(4) 0.003(2) 0.006(3) -0.0061(17)
O1 0.0166(19) 0.022(2) 0.023(5) 0.008(2) 0.006(3) 0.0058(16)
O2 0.025(2) 0.018(2) 0.021(4) 0.006(2) 0.012(3) 0.0093(17)
O3 0.0163(18) 0.014(2) 0.011(3) -0.0052(18) 0.002(2) -0.0008(14)
O4 0.027(3) 0.032(3) 0.015(5) -0.007(3) 0.006(3) -0.013(2)
H1 0.033(5) 0.031(6) 0.040(10) 0.001(5) 0.005(6) 0.010(4)
H2 0.047(6) 0.018(4) 0.036(10) 0.009(4) 0.010(7) 0.011(4)
H3 0.028(5) 0.041(6) 0.052(12) 0.030(7) 0.009(7) 0.007(4)
H4 0.027(4) 0.039(6) 0.028(9) 0.006(5) 0.009(6) 0.004(4)
H5 0.062(9) 0.054(10) 0.063(19) -0.002(9) 0.017(12) -0.026(7)
H6 0.040(8) 0.115(18) 0.10(3) 0.081(19) -0.030(12) -0.016(9)
H7 0.13(2) 0.072(14) 0.024(15) -0.007(9) 0.045(15) -0.004(12)
H8 0.031(4) 0.030(5) 0.031(9) 0.009(5) 0.009(6) 0.009(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.385(7) . ?
C1 C6 1.402(9) . ?
C1 C7 1.487(6) . ?
C2 C3 1.386(6) . ?
C2 O3 1.394(10) . ?
C3 C4 1.384(10) . ?
C3 H1 1.091(16) . ?
C4 C5 1.376(9) . ?
C4 H2 1.093(11) . ?
C5 C6 1.377(7) . ?
C5 H3 1.091(17) . ?
C6 H4 1.089(16) . ?
C7 O2 1.235(9) . ?
C7 O1 1.299(10) . ?
C8 O4 1.177(11) . ?
C8 O3 1.358(7) . ?
C8 C9 1.499(10) . ?
C9 H5 1.083(18) . ?
C9 H6 1.069(17) . ?
C9 H7 1.11(3) . ?
O1 H8 1.016(12) . ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 C1 C6 117.9(4) . . ?
C2 C1 C7 125.3(5) . . ?
C6 C1 C7 116.8(4) . . ?
C1 C2 C3 121.1(5) . . ?
C1 C2 O3 122.1(5) . . ?
C3 C2 O3 116.7(5) . . ?
C4 C3 C2 120.0(5) . . ?
C4 C3 H1 120.8(9) . . ?
C2 C3 H1 119.2(10) . . ?
C5 C4 C3 119.7(5) . . ?
C5 C4 H2 120.7(11) . . ?
C3 C4 H2 119.6(10) . . ?
C4 C5 C6 120.4(6) . . ?
C4 C5 H3 118.2(9) . . ?
C6 C5 H3 121.3(9) . . ?
C5 C6 C1 120.9(5) . . ?
C5 C6 H4 120.8(9) . . ?
C1 C6 H4 118.3(8) . . ?
O2 C7 O1 123.3(5) . . ?
O2 C7 C1 120.0(5) . . ?
O1 C7 C1 116.7(5) . . ?
O4 C8 O3 122.8(7) . . ?
O4 C8 C9 126.4(6) . . ?
O3 C8 C9 110.8(6) . . ?
C8 C9 H5 105.8(16) . . ?
C8 C9 H6 109.5(15) . . ?
H5 C9 H6 113(2) . . ?
C8 C9 H7 114.4(15) . . ?
H5 C9 H7 113(2) . . ?
H6 C9 H7 101(3) . . ?
C7 O1 H8 108.2(11) . . ?
C8 O3 C2 115.7(6) . . ?
_refine_diff_density_max 0.174
_refine_diff_density_min -0.169
_refine_diff_density_rms 0.041
================================================
FILE: pyxtal/database/cifs/benzene.cif
================================================
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################
data_BENZEN
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'P b c a'
_symmetry_Int_Tables_number 61
_space_group_name_Hall '-P 2ac 2ab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,-y,1/2+z
3 1/2+x,1/2-y,-z
4 -x,1/2+y,1/2-z
5 -x,-y,-z
6 1/2+x,y,1/2-z
7 1/2-x,1/2+y,z
8 x,1/2-y,1/2+z
_cell_length_a 7.440
_cell_length_b 9.550
_cell_length_c 6.920
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 491.68
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C -0.05690 0.13870 -0.00540
C2 C -0.13350 0.04600 0.12640
C3 C 0.07740 0.09250 -0.12950
H1 H -0.09760 0.24470 -0.01770
H2 H -0.24090 0.07940 0.22180
H3 H 0.13710 0.16310 -0.23120
#END
================================================
FILE: pyxtal/database/cifs/bug.vasp
================================================
C
1.0000000000000000
2.5647769999999999 0.0000000000000002 0.0000000000000002
0.0000000000000000 4.1088129999999996 0.0000000000000003
0.0000000000000000 0.0000000000000000 9.6028400000000005
C
8
Direct
0.0000000000000000 0.0000000000000000 0.2725510000000000
0.5000000000000000 0.5000000000000000 0.7150860000000000
0.0000000000000000 0.0000000000000000 0.7150860000000000
0.5000000000000000 0.5000000000000000 0.2849140000000000
0.5000000000000000 0.0000000000000000 0.7849139999999998
0.0000000000000000 0.5000000000000000 0.2150860000000000
0.5000000000000000 0.0000000000000000 0.2027230000000000
0.0000000000000000 0.5000000000000000 0.7849139999999998
================================================
FILE: pyxtal/database/cifs/c_bug.vasp
================================================
C
1.0000000000000000
4.1896699999999996 0.0000000000000003 0.0000000000000003
0.0000000000000000 5.9243990000000002 0.0000000000000004
0.0000000000000000 0.0000000000000000 5.9243949999999996
C
16
Cartesian
3.1422524999999997 0.7405202530050002 1.4810987500000001
-3.1422524999999997 -0.7405202530050002 1.4810987499999997
-3.1422524999999997 0.7405202530049999 -1.4810987500000001
3.1422524999999997 -0.7405202530049999 -1.4810987499999997
5.2370874999999995 3.7027197530050002 1.4810987500000004
-1.0474174999999999 2.2216792469950004 1.4810987499999999
-1.0474174999999999 3.7027197530049998 -1.4810987499999997
5.2370874999999995 2.2216792469950004 -1.4810987499999995
0.0000000000000000 0.0000000000000000 5.1838160030249991
0.0000000000000000 0.0000000000000000 -5.1838160030249991
2.0948349999999998 2.9621995000000001 5.1838160030250009
2.0948349999999998 2.9621995000000001 -5.1838160030249991
0.0000000000000000 2.9621995000000001 3.7027824213699998
0.0000000000000000 2.9621995000000001 -3.7027824213699994
2.0948349999999998 5.9243990000000002 3.7027824213699998
2.0948349999999998 5.9243990000000002 -3.7027824213699989
================================================
FILE: pyxtal/database/cifs/c_bug2.vasp
================================================
C
1.0000000000000000
8.5033854756483755 0.0000000000000000 0.0000000000000000
0.0000000000000000 8.6029826114743475 0.0000000000000000
-4.1863778586472247 0.0000000000000000 4.2881075098659860
C
28
Cartesian
0.0854925514737253 8.5942204736845600 4.2827473754786523
-3.1297313316973261 7.5833872228015471 3.2125215031663004
0.0555787782448595 6.4599538340082523 2.1613905735953804
2.1786814807973376 0.0087621377897869 2.1386936205456597
3.2151503354504740 5.3210866944099742 1.0684677482333074
6.4004604453926603 6.4445200832032690 0.0173368186623873
2.2202396384378775 4.4154076999870098 4.2873399386217201
0.1114587507761341 6.4354482380394664 4.2066163147484925
2.0854444328988992 6.4305015230378695 2.2167414653327300
4.2360849769630384 0.1048832625077887 2.1462878589456320
4.3134285677614903 4.1875749114873377 2.1432861836887263
6.4563404179239345 6.4690256791720548 2.0625625598154986
8.4303261000466989 6.4739723941736518 0.0726877103997371
6.3292739062866508 8.4980993489665586 0.0022341040126392
-4.1662001863504621 4.2927291679473871 4.2827473754786523
1.1219614061268617 3.2818959170643729 3.2125215031663004
4.3072715160690480 2.1584625282710785 2.1613905735953804
-2.0730112570268497 4.3102534435269604 2.1386936205456597
-1.0365424023737129 1.0195953886728006 1.0684677482333074
2.1487677075684717 2.1430287774660952 0.0173368186623873
-2.0314530993863102 0.1139163942498368 4.2873399386217201
4.3631514886003222 2.1339569323022940 4.2066163147484925
6.3371371707230857 2.1290102173006962 2.2167414653327300
-0.0156077608611481 4.4063745682449627 2.1462878589456320
0.0617358299373028 8.4890662172245115 2.1432861836887263
2.2046476800997468 2.1675343734348798 2.0625625598154986
4.1786333622225103 2.1724810884364776 0.0726877103997371
2.0775811684624643 4.1966080432293849 0.0022341040126392
================================================
FILE: pyxtal/database/cifs/coumarin.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_COUMARIN
_audit_block_doi 10.5517/cc8xw89
_database_code_depnum_ccdc_archive 'CCDC 266081'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jp046388s 2005
_audit_update_record
;
2005-03-11 deposited with the CCDC. 2021-05-12 downloaded from the CCDC.
;
_chemical_name_systematic
;
2H-chromene-2-one
;
_chemical_formula_moiety 'C9 H6 O2'
_exptl_crystal_description block
_exptl_crystal_colour colorless
_exptl_crystal_size_max 0.60
_exptl_crystal_size_mid 0.17
_exptl_crystal_size_min 0.09
_chemical_formula_sum 'C9 H6 O2'
_chemical_name_common coumarin
_chemical_formula_weight 146.14
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'P c 21 b'
_symmetry_space_group_name_Hall 'P -2bc -2c'
_cell_length_a 5.6091(13)
_cell_length_b 7.7343(19)
_cell_length_c 15.478(4)
_cell_angle_alpha 90.000
_cell_angle_beta 90.000
_cell_angle_gamma 90.000
_cell_volume 671.5(3)
_cell_formula_units_Z 4
_exptl_crystal_density_diffrn 1.446
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 +X,1/2+Y,1/2-Z
3 -X,+Y,1/2+Z
4 -X,1/2+Y,-Z
_cell_measurement_reflns_used 8441
_cell_measurement_theta_min 2.63
_cell_measurement_theta_max 49.43
_cell_measurement_temperature 90.0(2)
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_exptl_absorpt_coefficient_mu 0.103
_exptl_crystal_F_000 304
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.8510
_exptl_absorpt_correction_T_max 0.9908
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_special_details
;
Multipole refinement.
Crystal to Detector distance was 6.03 cm, \w range is 0.3 \% and
exposure time was 20s, 40s and 60s in three batches respectively.
;
_diffrn_measurement_device 'CCD area detector Bruker Axs SMART APEX'
_diffrn_measurement_method '\w scans'
_diffrn_reflns_number 33367
_reflns_number_total 6288
_reflns_number_gt 5742
_reflns_threshold_expression >3sigma(I)
_diffrn_reflns_av_R_equivalents 0.0312
_diffrn_reflns_theta_min 2.63
_diffrn_reflns_theta_max 50.16
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 33
_diffrn_reflns_theta_full 50.16
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_standards_number ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 0
_refine_ls_structure_factor_coef F
_refine_ls_matrix_type full
_refine_ls_R_factor_gt 0.0243
_refine_ls_R_factor_all 0.0278
_refine_ls_wR_factor_ref 0.0251
_refine_ls_hydrogen_treatment refall
_refine_ls_number_restraints 0
_refine_ls_number_reflns 5742
_refine_ls_number_parameters 391
_refine_ls_goodness_of_fit_ref 2.0971
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
;
calc w1 = Fo*sqrt(w2) + sqrt(Fo^2^w2^2^ + sqrt(w2^2^))
where
calc w2 = q/[s^2^(Fo^2^) + (0.00 P)^2^ + 0.00 P + 0.00 + 0.00 sin(th)]
where P = (0.3333 Fo^2^ + 0.6667 Fc^2^)
q = 1.0
;
_refine_ls_shift/su_max 0.0000
_refine_ls_shift/su_mean 0.0000
_refine_diff_density_max 0.174
_refine_diff_density_min -0.241
_refine_ls_extinction_method none
_refine_ls_abs_structure_details
;
Flack H D (1983), Acta Cryst. A39, 876-881,
Flack,H.D. & Bernardinelli, G. (1999) Acta Cryst. A55,
908-915 and (2000) J. Appl. Cryst., 33, 1143-1148.
;
_refine_ls_abs_structure_Flack 0.04(3)
_chemical_absolute_configuration unk
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection 'Bruker SMART'
_computing_cell_refinement 'Bruker SMART'
_computing_data_reduction 'Bruker SAINT'
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement 'Koritsanszky et al, (2003)'
_computing_molecular_graphics 'Koritsanszky et al, (2003)'
_computing_publication_material 'Koritsanszky et al, (2003)'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
O(1) -0.0093(1) 0.3905 0.65508(4) 1.0000 0.014
O(2) -0.1083(1) 0.4838(1) 0.78495(4) 1.0000 0.019
C(8) 0.14305(6) 0.30639(11) 0.59989(2) 1.0000 0.012
C(3) 0.40510(7) 0.24149(12) 0.72104(2) 1.0000 0.014
C(7) 0.08085(7) 0.30390(12) 0.51272(2) 1.0000 0.014
C(9) 0.35298(6) 0.22949(11) 0.63011(2) 1.0000 0.012
C(4) 0.50270(7) 0.14533(11) 0.57062(3) 1.0000 0.014
C(1) 0.03586(6) 0.40415(12) 0.74185(2) 1.0000 0.014
C(2) 0.25249(7) 0.32433(12) 0.77450(3) 1.0000 0.015
C(6) 0.23144(8) 0.22004(12) 0.45497(3) 1.0000 0.016
C(5) 0.44115(8) 0.13997(12) 0.48381(3) 1.0000 0.016
H(2) 0.28146 0.33888 0.84310 1.0000 0.023(4)
H(6) 0.18089 0.21105 0.38779 1.0000 0.043(4)
H(5) 0.55424 0.07186 0.43874 1.0000 0.038(4)
H(7) -0.07996 0.36385 0.48873 1.0000 0.033(4)
H(3) 0.56483 0.18016 0.74510 1.0000 0.041(5)
H(4) 0.66476 0.08596 0.59384 1.0000 0.036(5)
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
O(1) 0.0125(2) 0.0155(2) 0.0140(2) 0.0034(2) 0.0001(2) 0.0004(2)
O(2) 0.0177(2) 0.0216(2) 0.0185(2) 0.0043(2) 0.0043(2) -0.0036(2)
C(8) 0.0113(1) 0.0116(1) 0.0119(1) 0.0009(1) -0.0001(1) 0.0007(1)
C(3) 0.0132(1) 0.0140(1) 0.0134(1) 0.0016(1) -0.0020(1) -0.0002(1)
C(7) 0.0151(1) 0.0152(1) 0.0126(1) 0.0011(1) -0.0015(1) 0.0009(1)
C(9) 0.0113(1) 0.0115(1) 0.0125(1) 0.0012(1) 0.0000(1) 0.0006(1)
C(4) 0.0140(1) 0.0142(1) 0.0150(2) 0.0028(1) 0.0014(1) 0.0000(1)
C(1) 0.0136(1) 0.0135(1) 0.0140(1) 0.0012(1) 0.0019(1) -0.0008(1)
C(2) 0.0157(1) 0.0152(1) 0.0129(1) 0.0011(1) -0.0011(1) -0.0014(1)
C(6) 0.0197(1) 0.0155(1) 0.0121(1) 0.0004(1) 0.0001(1) -0.0001(1)
C(5) 0.0187(2) 0.0152(1) 0.0147(1) 0.0024(1) 0.0028(1) -0.0009(1)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O(1) C(8) 1.3721(8) 1_555 1_555 yes
O(1) C(1) 1.3708(8) 1_555 1_555 yes
O(2) C(1) 1.2160(7) 1_555 1_555 yes
C(8) C(7) 1.3937(5) 1_555 1_555 yes
C(8) C(9) 1.3997(4) 1_555 1_555 yes
C(3) C(9) 1.4404(5) 1_555 1_555 yes
C(3) C(2) 1.3521(5) 1_555 1_555 yes
C(3) H(3) 1.0800 1_555 1_555 yes
C(7) C(6) 1.3904(6) 1_555 1_555 yes
C(7) H(7) 1.0800 1_555 1_555 yes
C(9) C(4) 1.4060(5) 1_555 1_555 yes
C(4) C(5) 1.3879(6) 1_555 1_555 yes
C(4) H(4) 1.0800 1_555 1_555 yes
C(1) C(2) 1.4536(5) 1_555 1_555 yes
C(2) H(2) 1.0800 1_555 1_555 yes
C(6) C(5) 1.4023(6) 1_555 1_555 yes
C(6) H(6) 1.0800 1_555 1_555 yes
C(5) H(5) 1.0800 1_555 1_555 yes
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C(8) O(1) C(1) 122.11(5) 1_555 1_555 1_555 yes
O(1) C(8) C(7) 116.96(4) 1_555 1_555 1_555 yes
O(1) C(8) C(9) 121.15(4) 1_555 1_555 1_555 yes
C(7) C(8) C(9) 121.88(3) 1_555 1_555 1_555 yes
C(9) C(3) C(2) 120.00(3) 1_555 1_555 1_555 yes
C(9) C(3) H(3) 118.49 1_555 1_555 1_555 yes
C(2) C(3) H(3) 121.48 1_555 1_555 1_555 yes
C(8) C(7) C(6) 118.47(4) 1_555 1_555 1_555 yes
C(8) C(7) H(7) 122.41 1_555 1_555 1_555 yes
C(6) C(7) H(7) 119.12 1_555 1_555 1_555 yes
C(8) C(9) C(3) 118.02(3) 1_555 1_555 1_555 yes
C(8) C(9) C(4) 118.71(3) 1_555 1_555 1_555 yes
C(3) C(9) C(4) 123.26(3) 1_555 1_555 1_555 yes
C(9) C(4) C(5) 119.95(4) 1_555 1_555 1_555 yes
C(9) C(4) H(4) 118.79 1_555 1_555 1_555 yes
C(5) C(4) H(4) 121.26 1_555 1_555 1_555 yes
O(1) C(1) O(2) 116.99(5) 1_555 1_555 1_555 yes
O(1) C(1) C(2) 117.53(4) 1_555 1_555 1_555 yes
O(2) C(1) C(2) 125.48(5) 1_555 1_555 1_555 yes
C(3) C(2) C(1) 121.18(4) 1_555 1_555 1_555 yes
C(3) C(2) H(2) 123.77 1_555 1_555 1_555 yes
C(1) C(2) H(2) 115.04 1_555 1_555 1_555 yes
C(7) C(6) C(5) 120.73(4) 1_555 1_555 1_555 yes
C(7) C(6) H(6) 119.31 1_555 1_555 1_555 yes
C(5) C(6) H(6) 119.88 1_555 1_555 1_555 yes
C(4) C(5) C(6) 120.24(4) 1_555 1_555 1_555 yes
C(4) C(5) H(5) 119.59 1_555 1_555 1_555 yes
C(6) C(5) H(5) 120.17 1_555 1_555 1_555 yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C(8) O(1) C(1) O(2) 178.8(1) 1_555 1_555 1_555 1_555 yes
C(1) O(1) C(8) C(7) -178.7(1) 1_555 1_555 1_555 1_555 yes
C(1) O(1) C(8) C(9) 0.3(1) 1_555 1_555 1_555 1_555 yes
C(8) O(1) C(1) C(2) -0.6(1) 1_555 1_555 1_555 1_555 yes
O(1) C(8) C(7) C(6) 179.9(1) 1_555 1_555 1_555 1_555 yes
O(1) C(8) C(7) H(7) -0.5 1_555 1_555 1_555 1_555 yes
O(1) C(8) C(9) C(3) -0.2(1) 1_555 1_555 1_555 1_555 yes
O(1) C(8) C(9) C(4) -179.9(1) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(3) 178.8(1) 1_555 1_555 1_555 1_555 yes
C(7) C(8) C(9) C(4) -1.0(1) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(7) C(6) 0.9(1) 1_555 1_555 1_555 1_555 yes
C(9) C(8) C(7) H(7) -179.4 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(9) C(8) 0.4(1) 1_555 1_555 1_555 1_555 yes
C(2) C(3) C(9) C(4) -179.9(1) 1_555 1_555 1_555 1_555 yes
C(9) C(3) C(2) C(1) -0.7(1) 1_555 1_555 1_555 1_555 yes
C(9) C(3) C(2) H(2) -179.5 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(9) C(8) 178.7 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(9) C(4) -1.6 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(2) C(1) -179.0 1_555 1_555 1_555 1_555 yes
H(3) C(3) C(2) H(2) 2.2 1_555 1_555 1_555 1_555 yes
C(8) C(7) C(6) C(5) -0.1(1) 1_555 1_555 1_555 1_555 yes
C(8) C(7) C(6) H(6) 176.7 1_555 1_555 1_555 1_555 yes
H(7) C(7) C(6) C(5) -179.7 1_555 1_555 1_555 1_555 yes
H(7) C(7) C(6) H(6) -2.9 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(4) C(5) 0.1(1) 1_555 1_555 1_555 1_555 yes
C(8) C(9) C(4) H(4) 180.0 1_555 1_555 1_555 1_555 yes
C(3) C(9) C(4) C(5) -179.6(1) 1_555 1_555 1_555 1_555 yes
C(3) C(9) C(4) H(4) 0.3 1_555 1_555 1_555 1_555 yes
C(9) C(4) C(5) C(6) 0.8(1) 1_555 1_555 1_555 1_555 yes
C(9) C(4) C(5) H(5) -178.2 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(5) C(6) -179.1 1_555 1_555 1_555 1_555 yes
H(4) C(4) C(5) H(5) 1.9 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(2) C(3) 0.8(1) 1_555 1_555 1_555 1_555 yes
O(1) C(1) C(2) H(2) 179.7 1_555 1_555 1_555 1_555 yes
O(2) C(1) C(2) C(3) -178.5(1) 1_555 1_555 1_555 1_555 yes
O(2) C(1) C(2) H(2) 0.4 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(5) C(4) -0.8(1) 1_555 1_555 1_555 1_555 yes
C(7) C(6) C(5) H(5) 178.2 1_555 1_555 1_555 1_555 yes
H(6) C(6) C(5) C(4) -177.5 1_555 1_555 1_555 1_555 yes
H(6) C(6) C(5) H(5) 1.4 1_555 1_555 1_555 1_555 yes
loop_
_atom_rho_multipole_label
_atom_rho_multipole_coeff_Pv
_atom_rho_multipole_coeff_P00
_atom_rho_multipole_coeff_P11
_atom_rho_multipole_coeff_P1-1
_atom_rho_multipole_coeff_P10
_atom_rho_multipole_coeff_P20
_atom_rho_multipole_coeff_P21
_atom_rho_multipole_coeff_P2-1
_atom_rho_multipole_coeff_P22
_atom_rho_multipole_coeff_P2-2
_atom_rho_multipole_coeff_P30
_atom_rho_multipole_coeff_P31
_atom_rho_multipole_coeff_P3-1
_atom_rho_multipole_coeff_P32
_atom_rho_multipole_coeff_P3-2
_atom_rho_multipole_coeff_P33
_atom_rho_multipole_coeff_P3-3
_atom_rho_multipole_coeff_P40
_atom_rho_multipole_coeff_P41
_atom_rho_multipole_coeff_P4-1
_atom_rho_multipole_coeff_P42
_atom_rho_multipole_coeff_P4-2
_atom_rho_multipole_coeff_P43
_atom_rho_multipole_coeff_P4-3
_atom_rho_multipole_coeff_P44
_atom_rho_multipole_coeff_P4-4
_atom_rho_multipole_kappa_prime
_atom_rho_multipole_kappa_dprime0
_atom_rho_multipole_kappa_dprime1
_atom_rho_multipole_kappa_dprime2
_atom_rho_multipole_kappa_dprime3
_atom_rho_multipole_kappa_dprime4
O(1) 6.64(3) 0.00 -0.003(15) -0.057(12) -0.047(13) -0.059(15) -0.009(14)
0.070(13) -0.006(13) 0.004(13) 0.052(8) 0.004(9) 0.022(8) 0.032(8) -0.008(7)
-0.001(7) -0.014(9) 0.026(11) -0.004(10) 0.016(9) -0.003(10) -0.033(10)
-0.043(9) -0.002(10) 0.059(9) -0.060(9) 0.99 1.42 1.42 1.42 1.42 1.42
O(2) 6.51(3) 0.00 0.046(18) -0.021(15) -0.041(15) 0.021(16) 0.037(15)
-0.059(14) -0.088(15) 0.030(17) 0.003(11) -0.007(9) -0.011(11) 0.028(11)
-0.022(10) -0.001(11) 0.021(10) 0.026(12) -0.017(11) -0.006(11) -0.034(12)
-0.085(11) -0.012(12) 0.039(12) 0.040(12) 0.021(12) 1.00 1.21 1.21 1.21 1.21
1.21
C(8) 3.78(6) 0.00 -0.03(3) 0.08(3) -0.19(3) 0.00(2) 0.019(19) 0.05(2) -0.22(2)
0.00(2) 0.36(3) -0.04(2) -0.13(3) 0.18(3) 0.00(3) -0.01(2) -0.09(3) 0.11(3)
-0.07(3) 0.00(4) -0.01(3) 0.05(3) -0.11(3) -0.08(3) 0.05(3) 0.00(3) 1.06 0.86
0.86 0.86 0.86 0.86
C(3) 3.96(6) 0.00 0.00(3) -0.04(3) -0.02(4) 0.14(3) -0.01(2) -0.05(2) -0.21(2)
0.04(2) 0.35(3) 0.02(2) 0.00(3) 0.25(3) -0.03(3) 0.00(3) 0.06(3) 0.10(4)
-0.04(2) 0.03(4) -0.16(3) 0.05(3) 0.01(3) 0.00(3) 0.04(3) -0.01(3) 1.06 0.86
0.86 0.86 0.86 0.86
C(7) 3.99(6) 0.00 0.05(3) 0.04(4) -0.03(4) 0.15(3) -0.03(2) -0.03(3) -0.12(2)
-0.06(2) 0.33(3) 0.02(2) -0.15(3) 0.19(3) 0.01(3) -0.01(3) -0.02(3) 0.01(4)
0.07(2) -0.05(4) -0.13(3) -0.04(3) 0.01(3) -0.03(3) 0.02(3) -0.01(3) 1.06 0.86
0.86 0.86 0.86 0.86
C(9) 3.67(6) 0.00 -0.04(3) 0.08(3) -0.01(3) 0.14(3) 0.07(2) -0.05(2) -0.11(2)
-0.04(2) 0.30(3) 0.03(2) -0.05(3) 0.22(3) 0.03(3) 0.01(2) -0.01(3) 0.09(4)
0.04(3) -0.11(4) 0.03(3) -0.03(4) 0.02(3) -0.05(3) -0.01(3) 0.00(3) 1.06 0.86
0.86 0.86 0.86 0.86
C(4) 4.17(6) 0.00 0.06(3) 0.05(4) -0.04(4) 0.15(3) 0.04(2) -0.06(3) -0.17(2)
0.02(3) 0.29(3) 0.00(2) 0.18(3) 0.32(3) -0.01(3) 0.02(3) -0.05(3) 0.00(4)
0.04(3) -0.08(4) -0.12(3) 0.05(3) -0.04(3) -0.03(3) 0.05(3) -0.03(3) 1.06 0.86
0.86 0.86 0.86 0.86
C(1) 4.01(5) 0.00 -0.08(3) -0.01(2) 0.05(3) 0.37(2) -0.02(2) 0.16(2) -0.15(2)
0.03(2) 0.41(3) 0.04(2) -0.06(3) 0.33(3) -0.07(2) 0.02(3) -0.05(2) -0.03(4)
0.02(3) 0.17(4) -0.08(3) -0.03(3) -0.01(3) -0.06(3) 0.10(3) -0.02(3) 1.06 0.86
0.86 0.86 0.86 0.86
C(2) 3.89(6) 0.00 0.01(3) 0.07(3) 0.10(3) -0.01(3) -0.04(2) -0.09(2) -0.14(2)
0.01(2) 0.31(3) 0.00(3) 0.06(3) 0.16(3) -0.04(2) 0.00(2) 0.04(3) 0.09(4)
-0.05(3) 0.03(3) 0.04(3) -0.04(3) -0.03(3) 0.03(3) 0.03(3) -0.06(3) 1.06 0.86
0.86 0.86 0.86 0.86
C(6) 3.95(6) 0.00 0.05(3) 0.02(4) 0.01(4) 0.02(3) -0.05(2) -0.03(2) -0.18(2)
-0.01(2) 0.34(3) -0.02(3) 0.09(3) 0.21(3) 0.07(3) -0.02(3) -0.02(3) 0.01(4)
-0.06(3) -0.02(3) -0.02(3) -0.02(3) 0.07(3) 0.04(3) 0.02(3) 0.09(3) 1.06 0.86
0.86 0.86 0.86 0.86
C(5) 4.00(6) 0.00 0.01(4) -0.06(4) 0.02(4) -0.02(3) -0.026(19) 0.15(3) -0.21(3)
-0.03(3) 0.29(3) 0.07(2) -0.12(3) 0.23(3) 0.05(3) -0.02(3) 0.01(3) 0.10(4)
0.01(2) 0.09(4) -0.05(3) -0.06(3) 0.14(3) 0.00(3) 0.03(3) 0.03(3) 1.06 0.86
0.86 0.86 0.86 0.86
H(2) 0.75(5) 0.00 0.00 0.00 0.16(3) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20
1.20 1.20 1.20
H(6) 1.02(6) 0.00 0.00 0.00 0.25(3) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20
1.20 1.20 1.20
H(5) 0.96(6) 0.00 0.00 0.00 0.18(3) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20
1.20 1.20 1.20
H(7) 0.91(5) 0.00 0.00 0.00 0.16(3) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20
1.20 1.20 1.20
H(3) 0.89(5) 0.00 0.00 0.00 0.23(3) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20
1.20 1.20 1.20
H(4) 0.91(6) 0.00 0.00 0.00 0.17(3) 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00
0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 1.20 1.20 1.20
1.20 1.20 1.20
loop_
_atom_local_axes_label
_atom_local_axes_atom0
_atom_local_axes_ax1
_atom_local_axes_atom1
_atom_local_axes_atom2
_atom_local_axes_ax2
O(1) C(1) Z O(1) C(8) Y
O(2) C(1) Z O(2) O(1) Y
C(8) O(1) Z C(8) C(7) Y
C(3) H(3) Z C(3) C(2) Y
C(7) H(7) Z C(7) C(6) Y
C(9) C(8) Z C(9) C(4) Y
C(4) H(4) Z C(4) C(5) Y
C(1) O(2) Z C(1) O(1) Y
C(2) H(2) Z C(2) C(3) Y
C(6) H(6) Z C(6) C(7) Y
C(5) H(5) Z C(5) C(4) Y
H(2) C(2) Z H(2) C(3) Y
H(6) C(6) Z H(6) C(7) Y
H(5) C(5) Z H(5) C(4) Y
H(7) C(7) Z H(7) C(8) Y
H(3) C(3) Z H(3) C(2) Y
H(4) C(4) Z H(4) C(9) Y
================================================
FILE: pyxtal/database/cifs/dist_6_0.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 0.4.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Pm'
_symmetry_Int_Tables_number 6
_symmetry_cell_setting monoclinic
_cell_length_a 6.561267
_cell_length_b 3.770591
_cell_length_c 6.597092
_cell_angle_alpha 90.000000
_cell_angle_beta 119.210833
_cell_angle_gamma 90.000000
_cell_volume 142.455520
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr 1 0.334543 0.000000 0.664694 1
Pr Pr 1 0.660463 0.500000 0.324056 1
H H 1 0.141141 0.500000 0.285537 1
H H 1 0.135930 0.500000 0.853727 1
H H 1 0.281900 0.000000 0.140007 1
H H 1 0.719630 0.500000 0.857542 1
H H 1 0.859733 0.000000 0.141102 1
H H 1 0.858620 0.000000 0.688219 1
O O 1 0.087839 0.500000 0.688604 1
O O 1 0.307855 0.500000 0.394058 1
O O 1 0.392211 0.000000 0.081682 1
O O 1 0.603340 0.500000 0.908420 1
O O 1 0.689823 0.000000 0.592402 1
O O 1 0.911375 0.000000 0.307002 1
#END
================================================
FILE: pyxtal/database/cifs/dist_6_1.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 0.4.1)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Pm'
_symmetry_Int_Tables_number 6
_symmetry_cell_setting monoclinic
_cell_length_a 6.552521
_cell_length_b 3.746938
_cell_length_c 6.574206
_cell_angle_alpha 90.000000
_cell_angle_beta 119.133402
_cell_angle_gamma 90.000000
_cell_volume 140.989071
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 'x, -y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Pr Pr 1 0.671517 0.000000 0.328734 1
Pr Pr 1 0.330775 0.500000 0.663204 1
H H 1 0.845421 0.500000 0.700867 1
H H 1 0.858107 0.500000 0.121573 1
H H 1 0.708558 0.000000 0.849799 1
H H 1 0.293448 0.500000 0.142286 1
H H 1 0.143953 0.000000 0.869053 1
H H 1 0.156897 0.000000 0.291312 1
O O 1 0.914160 0.500000 0.598961 1
O O 1 0.692279 0.500000 0.074340 1
O O 1 0.602685 0.000000 0.682542 1
O O 1 0.399633 0.500000 0.309400 1
O O 1 0.310063 0.000000 0.917436 1
O O 1 0.088101 0.000000 0.393138 1
#END
================================================
FILE: pyxtal/database/cifs/gdh.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_20GLY_29_RIGIDGLY2_phase_1
_audit_block_doi 10.5517/ccdc.csd.cc1mvtdp
_database_code_depnum_ccdc_archive 'CCDC 1515323'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1002/anie.201610977 2017
_audit_update_record
;
2016-11-04 deposited with the CCDC. 2021-04-14 downloaded from the CCDC.
;
_pd_block_id
2016-11-01T01:40|20GLY_29_RIGIDGLY2_phase1|Wenqian_Xu||
# Histograms for phase 1
loop_
_pd_block_diffractogram_id
2016-11-01T01:40|20GLY_29_RIGIDGLY2_H_01|Wenqian_Xu|17-BM
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA
_pd_char_particle_morphology ?
_chemical_name_systematic 'glycine dihydrate'
_chemical_name_common 'glycine dihydrate'
_chemical_formula_moiety 'C2H5NO2 * 2H2O'
_chemical_formula_structural ?
_chemical_formula_analytical ?
_chemical_melting_point ?
_chemical_compound_source ? # for minerals and
# natural products
_symmetry_space_group_name_Hall ?
_exptl_crystal_F_000 ?
_exptl_crystal_density_diffrn ?
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_cell_measurement_temperature 208
_cell_special_details
; ?
;
_geom_special_details ?
# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution ?
#==============================================================================
# 8. Phase information from GSAS
_pd_phase_name
'from C:/GSAS/MyWork/2016-1/Chunhua/20Gly-29/20Gly_d250_R-00029.cif'
_cell_length_a 8.9585(9)
_cell_length_b 8.2166(8)
_cell_length_c 7.6142(6)
_cell_angle_alpha 90.0
_cell_angle_beta 104.262(7)
_cell_angle_gamma 90.0
_cell_volume 543.20(8)
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/c 1'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z+1/2
-1 -x,-y,-z
-2 +x,-y+1/2,+z+1/2
# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
O O1 0.3959(4) 0.7533(4) 0.9633(4) 1.0 Uiso 0.0408(33) 4
O O2 0.1508(4) 0.8496(4) 0.9160(4) 1.0 Uiso 0.0408(33) 4
N N1 0.2924(4) 0.4371(4) 0.9486(4) 1.0 Uiso 0.0408(33) 4
H H1A 0.3559(4) 0.4338(4) 1.0604(4) 1.0 Uiso 0.061(5) 4
H H1B 0.3478(4) 0.4540(4) 0.8665(4) 1.0 Uiso 0.061(5) 4
H H1C 0.2416(4) 0.3420(4) 0.9250(4) 1.0 Uiso 0.061(5) 4
C C1 0.2523(4) 0.7429(4) 0.9388(4) 1.0 Uiso 0.0408(33) 4
C C2 0.1797(4) 0.5720(4) 0.9386(4) 1.0 Uiso 0.0408(33) 4
H H2A 0.1333(4) 0.5636(4) 1.0421(4) 1.0 Uiso 0.061(5) 4
H H2B 0.0972(4) 0.5594(4) 0.8279(4) 1.0 Uiso 0.061(5) 4
O O3 0.4917(13) 0.4990(17) 0.7151(14) 1.0 Uiso 0.056(4) 4
H H3A 0.5268(13) 0.4287(17) 0.6573(14) 1.0 Uiso 0.084(5) 4
H H3B 0.4590(13) 0.5808(17) 0.6522(14) 1.0 Uiso 0.084(5) 4
O O4 0.1548(11) 0.3365(12) 0.5273(11) 1.0 Uiso 0.056(4) 4
H H4A 0.0866(11) 0.3301(12) 0.5863(11) 1.0 Uiso 0.084(5) 4
H H4B 0.1525(11) 0.4316(12) 0.4828(11) 1.0 Uiso 0.084(5) 4
loop_
_atom_type_symbol
_atom_type_number_in_cell
O 16.0
N 4.0
H 36.0
C 8.0
# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum 'C2 H9 N O4'
_chemical_formula_weight 111.10
_cell_formula_units_Z 4
# MOLECULAR GEOMETRY
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.25719(13) . 1_555 N
O1 H3A 1.927(13) . 2_656 N
O1 H3B 1.961(13) . -2_565 N
O2 C1 1.24389(9) . 1_555 N
O2 H4B 1.867(11) . -2_565 N
N1 H1A 0.90043(8) . 1_555 N
N1 H1B 0.89970(6) . 1_555 N
N1 H1C 0.90009(7) . 1_555 N
N1 C2 1.48822(10) . 1_555 N
N1 H2A 2.02958(14) . 1_555 N
N1 H2B 2.02956(16) . 1_555 N
H1A N1 0.90043(8) . 1_555 N
H1A H1B 1.46967(11) . 1_555 N
H1A H1C 1.47004(11) . 1_555 N
H1A C2 1.97985(15) . 1_555 N
H1A O3 1.986(12) . -1_667 N
H1B N1 0.89970(6) . 1_555 N
H1B H1A 1.46967(11) . 1_555 N
H1B H1C 1.46960(9) . 1_555 N
H1B C2 1.97914(14) . 1_555 N
H1B O3 1.964(9) . 1_555 N
H1C N1 0.90009(7) . 1_555 N
H1C H1A 1.47004(11) . 1_555 N
H1C H1B 1.46960(9) . 1_555 N
H1C C2 1.97934(17) . 1_555 N
H1C O4 1.914(9) . -2_555 N
C1 O1 1.25719(13) . 1_555 N
C1 O2 1.24389(9) . 1_555 N
C1 C2 1.54774(12) . 1_555 N
C1 H2A 2.08312(13) . 1_555 N
C1 H2B 2.08314(14) . 1_555 N
C2 N1 1.48822(10) . 1_555 N
C2 H1A 1.97985(15) . 1_555 N
C2 H1B 1.97914(14) . 1_555 N
C2 H1C 1.97934(17) . 1_555 N
C2 C1 1.54774(12) . 1_555 N
C2 H2A 0.97988(7) . 1_555 N
C2 H2B 0.97992(9) . 1_555 N
H2A N1 2.02958(14) . 1_555 N
H2A C1 2.08312(13) . 1_555 N
H2A C2 0.97988(7) . 1_555 N
H2A H2B 1.58269(12) . 1_555 N
H2B N1 2.02956(16) . 1_555 N
H2B C1 2.08314(14) . 1_555 N
H2B C2 0.97992(9) . 1_555 N
H2B H2A 1.58269(12) . 1_555 N
O3 H1A 1.986(12) . -1_667 N
O3 H1B 1.964(9) . 1_555 N
O3 H3A 0.83316(5) . 1_555 N
O3 H3B 0.83577(6) . 1_555 N
H3A O1 1.927(13) . 2_646 N
H3A O3 0.83316(5) . 1_555 N
H3A H3B 1.38593(11) . 1_555 N
H3B O1 1.961(13) . -2_564 N
H3B O3 0.83577(6) . 1_555 N
H3B H3A 1.38593(11) . 1_555 N
O4 H1C 1.914(9) . -2_554 N
O4 H4A 0.84428(7) . 1_555 N
O4 H4B 0.84991(7) . 1_555 N
H4A O4 0.84428(7) . 1_555 N
H4A H4B 1.37627(8) . 1_555 N
H4B O2 1.867(11) . -2_564 N
H4B O4 0.84991(7) . 1_555 N
H4B H4A 1.37627(8) . 1_555 N
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A N1 H1B 109.456(7) 1_555 . 1_555 N
H1A N1 H1C 109.463(4) 1_555 . 1_555 N
H1A N1 C2 109.490(4) 1_555 . 1_555 N
H1B N1 H1C 109.4793(32) 1_555 . 1_555 N
H1B N1 C2 109.473(5) 1_555 . 1_555 N
H1C N1 C2 109.467(7) 1_555 . 1_555 N
N1 H1A H1B 35.256(4) 1_555 . 1_555 N
N1 H1A H1C 35.261(4) 1_555 . 1_555 N
H1B H1A H1C 59.988(5) 1_555 . 1_555 N
N1 H1B H1A 35.289(4) 1_555 . 1_555 N
N1 H1B H1C 35.2690(26) 1_555 . 1_555 N
H1A H1B H1C 60.018(4) 1_555 . 1_555 N
N1 H1C H1A 35.2765(16) 1_555 . 1_555 N
N1 H1C H1B 35.2517(25) 1_555 . 1_555 N
H1A H1C H1B 59.993(5) 1_555 . 1_555 N
O1 C1 O2 131.270(4) 1_555 . 1_555 N
O1 C1 C2 118.4154(25) 1_555 . 1_555 N
O2 C1 C2 110.305(7) 1_555 . 1_555 N
N1 C2 C1 113.350(7) 1_555 . 1_555 N
N1 C2 H2A 108.889(4) 1_555 . 1_555 N
N1 C2 H2B 108.885(5) 1_555 . 1_555 N
C1 C2 H2A 108.9243(26) 1_555 . 1_555 N
C1 C2 H2B 108.9230(27) 1_555 . 1_555 N
H2A C2 H2B 107.720(7) 1_555 . 1_555 N
H3A O3 H3B 112.286(6) 1_555 . 1_555 N
O3 H3A H3B 33.9171(27) 1_555 . 1_555 N
O3 H3B H3A 33.7968(32) 1_555 . 1_555 N
H4A O4 H4B 108.6509(22) 1_555 . 1_555 N
O4 H4A H4B 35.8112(29) 1_555 . 1_555 N
O4 H4B H4A 35.5378(22) 1_555 . 1_555 N
_diffrn_ambient_temperature 208
================================================
FILE: pyxtal/database/cifs/ht_KNbBO.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 0.5.2)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'P-62m'
_symmetry_Int_Tables_number 189
_symmetry_cell_setting hexagonal
_cell_length_a 8.943192
_cell_length_b 8.943192
_cell_length_c 3.966009
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 120.000000
_cell_volume 274.706845
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z'
3 '-x+y, -x, z'
4 'x, y, -z'
5 '-y, x-y, -z'
6 '-x+y, -x, -z'
7 'y, x, -z'
8 'x-y, -y, -z'
9 '-x, -x+y, -z'
10 'y, x, z'
11 'x-y, -y, z'
12 '-x, -x+y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B 2 0.333333 0.666667 0.000000 1
O O 6 0.314491 0.504123 0.000000 1
O O 3 0.177932 0.000000 0.000000 1
O O 3 0.735635 0.000000 0.500000 1
K K 3 0.404144 0.000000 0.500000 1
Nb Nb 3 0.752986 0.000000 0.000000 1
#END
================================================
FILE: pyxtal/database/cifs/ht_cristobalite.cif
================================================
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M Fd-3m
_cell_length_a 7.46086800
_cell_length_b 7.46086800
_cell_length_c 7.46086800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 227
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si8 O16'
_cell_volume 415.30586963
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/4, x+1/4, z+1/4'
3 '-x, -y+1/2, z+1/2'
4 'y+3/4, -x+1/4, z+3/4'
5 'x, -y, -z'
6 '-y+1/4, -x+3/4, -z+3/4'
7 '-x, y+1/2, -z+1/2'
8 'y+3/4, x+3/4, -z+1/4'
9 'z, x, y'
10 'z+1/4, -y+1/4, x+1/4'
11 'z+1/2, -x, -y+1/2'
12 'z+3/4, y+3/4, -x+1/4'
13 '-z, x, -y'
14 '-z+3/4, -y+1/4, -x+3/4'
15 '-z+1/2, -x, y+1/2'
16 '-z+1/4, y+3/4, x+3/4'
17 'y, z, x'
18 'x+1/4, z+1/4, -y+1/4'
19 '-y+1/2, z+1/2, -x'
20 '-x+1/4, z+3/4, y+3/4'
21 '-y, -z, x'
22 '-x+3/4, -z+3/4, -y+1/4'
23 'y+1/2, -z+1/2, -x'
24 'x+3/4, -z+1/4, y+3/4'
25 '-x+1/4, -y+1/4, -z+1/4'
26 'y, -x, -z'
27 'x+1/4, y+3/4, -z+3/4'
28 '-y+1/2, x, -z+1/2'
29 '-x+1/4, y+1/4, z+1/4'
30 'y, x+1/2, z+1/2'
31 'x+1/4, -y+3/4, z+3/4'
32 '-y+1/2, -x+1/2, z'
33 '-z+1/4, -x+1/4, -y+1/4'
34 '-z, y, -x'
35 '-z+3/4, x+1/4, y+3/4'
36 '-z+1/2, -y+1/2, x'
37 'z+1/4, -x+1/4, y+1/4'
38 'z+1/2, y, x+1/2'
39 'z+3/4, x+1/4, -y+3/4'
40 'z, -y+1/2, -x+1/2'
41 '-y+1/4, -z+1/4, -x+1/4'
42 '-x, -z, y'
43 'y+3/4, -z+3/4, x+1/4'
44 'x, -z+1/2, -y+1/2'
45 'y+1/4, z+1/4, -x+1/4'
46 'x+1/2, z+1/2, y'
47 '-y+3/4, z+3/4, x+1/4'
48 '-x+1/2, z, -y+1/2'
49 'x+1/2, y+1/2, z'
50 '-y+3/4, x+3/4, z+1/4'
51 '-x+1/2, -y, z+1/2'
52 'y+1/4, -x+3/4, z+3/4'
53 'x+1/2, -y+1/2, -z'
54 '-y+3/4, -x+1/4, -z+3/4'
55 '-x+1/2, y, -z+1/2'
56 'y+1/4, x+1/4, -z+1/4'
57 'z+1/2, x+1/2, y'
58 'z+3/4, -y+3/4, x+1/4'
59 'z, -x+1/2, -y+1/2'
60 'z+1/4, y+1/4, -x+1/4'
61 '-z+1/2, x+1/2, -y'
62 '-z+1/4, -y+3/4, -x+3/4'
63 '-z, -x+1/2, y+1/2'
64 '-z+3/4, y+1/4, x+3/4'
65 'y+1/2, z+1/2, x'
66 'x+3/4, z+3/4, -y+1/4'
67 '-y, z, -x'
68 '-x+3/4, z+1/4, y+3/4'
69 '-y+1/2, -z+1/2, x'
70 '-x+1/4, -z+1/4, -y+1/4'
71 'y, -z, -x'
72 'x+1/4, -z+3/4, y+3/4'
73 '-x+3/4, -y+3/4, -z+1/4'
74 'y+1/2, -x+1/2, -z'
75 'x+3/4, y+1/4, -z+3/4'
76 '-y, x+1/2, -z+1/2'
77 '-x+3/4, y+3/4, z+1/4'
78 'y+1/2, x, z+1/2'
79 'x+3/4, -y+1/4, z+3/4'
80 '-y, -x, z'
81 '-z+3/4, -x+3/4, -y+1/4'
82 '-z+1/2, y+1/2, -x'
83 '-z+1/4, x+3/4, y+3/4'
84 '-z, -y, x'
85 'z+3/4, -x+3/4, y+1/4'
86 'z, y+1/2, x+1/2'
87 'z+1/4, x+3/4, -y+3/4'
88 'z+1/2, -y, -x+1/2'
89 '-y+3/4, -z+3/4, -x+1/4'
90 '-x+1/2, -z+1/2, y'
91 'y+1/4, -z+1/4, x+1/4'
92 'x+1/2, -z, -y+1/2'
93 'y+3/4, z+3/4, -x+1/4'
94 'x, z, y'
95 '-y+1/4, z+1/4, x+1/4'
96 '-x, z+1/2, -y+1/2'
97 'x+1/2, y, z+1/2'
98 '-y+3/4, x+1/4, z+3/4'
99 '-x+1/2, -y+1/2, z'
100 'y+1/4, -x+1/4, z+1/4'
101 'x+1/2, -y, -z+1/2'
102 '-y+3/4, -x+3/4, -z+1/4'
103 '-x+1/2, y+1/2, -z'
104 'y+1/4, x+3/4, -z+3/4'
105 'z+1/2, x, y+1/2'
106 'z+3/4, -y+1/4, x+3/4'
107 'z, -x, -y'
108 'z+1/4, y+3/4, -x+3/4'
109 '-z+1/2, x, -y+1/2'
110 '-z+1/4, -y+1/4, -x+1/4'
111 '-z, -x, y'
112 '-z+3/4, y+3/4, x+1/4'
113 'y+1/2, z, x+1/2'
114 'x+3/4, z+1/4, -y+3/4'
115 '-y, z+1/2, -x+1/2'
116 '-x+3/4, z+3/4, y+1/4'
117 '-y+1/2, -z, x+1/2'
118 '-x+1/4, -z+3/4, -y+3/4'
119 'y, -z+1/2, -x+1/2'
120 'x+1/4, -z+1/4, y+1/4'
121 '-x+3/4, -y+1/4, -z+3/4'
122 'y+1/2, -x, -z+1/2'
123 'x+3/4, y+3/4, -z+1/4'
124 '-y, x, -z'
125 '-x+3/4, y+1/4, z+3/4'
126 'y+1/2, x+1/2, z'
127 'x+3/4, -y+3/4, z+1/4'
128 '-y, -x+1/2, z+1/2'
129 '-z+3/4, -x+1/4, -y+3/4'
130 '-z+1/2, y, -x+1/2'
131 '-z+1/4, x+1/4, y+1/4'
132 '-z, -y+1/2, x+1/2'
133 'z+3/4, -x+1/4, y+3/4'
134 'z, y, x'
135 'z+1/4, x+1/4, -y+1/4'
136 'z+1/2, -y+1/2, -x'
137 '-y+3/4, -z+1/4, -x+3/4'
138 '-x+1/2, -z, y+1/2'
139 'y+1/4, -z+3/4, x+3/4'
140 'x+1/2, -z+1/2, -y'
141 'y+3/4, z+1/4, -x+3/4'
142 'x, z+1/2, y+1/2'
143 '-y+1/4, z+3/4, x+3/4'
144 '-x, z, -y'
145 'x, y+1/2, z+1/2'
146 '-y+1/4, x+3/4, z+3/4'
147 '-x, -y, z'
148 'y+3/4, -x+3/4, z+1/4'
149 'x, -y+1/2, -z+1/2'
150 '-y+1/4, -x+1/4, -z+1/4'
151 '-x, y, -z'
152 'y+3/4, x+1/4, -z+3/4'
153 'z, x+1/2, y+1/2'
154 'z+1/4, -y+3/4, x+3/4'
155 'z+1/2, -x+1/2, -y'
156 'z+3/4, y+1/4, -x+3/4'
157 '-z, x+1/2, -y+1/2'
158 '-z+3/4, -y+3/4, -x+1/4'
159 '-z+1/2, -x+1/2, y'
160 '-z+1/4, y+1/4, x+1/4'
161 'y, z+1/2, x+1/2'
162 'x+1/4, z+3/4, -y+3/4'
163 '-y+1/2, z, -x+1/2'
164 '-x+1/4, z+1/4, y+1/4'
165 '-y, -z+1/2, x+1/2'
166 '-x+3/4, -z+1/4, -y+3/4'
167 'y+1/2, -z, -x+1/2'
168 'x+3/4, -z+3/4, y+1/4'
169 '-x+1/4, -y+3/4, -z+3/4'
170 'y, -x+1/2, -z+1/2'
171 'x+1/4, y+1/4, -z+1/4'
172 '-y+1/2, x+1/2, -z'
173 '-x+1/4, y+3/4, z+3/4'
174 'y, x, z'
175 'x+1/4, -y+1/4, z+1/4'
176 '-y+1/2, -x, z+1/2'
177 '-z+1/4, -x+3/4, -y+3/4'
178 '-z, y+1/2, -x+1/2'
179 '-z+3/4, x+3/4, y+1/4'
180 '-z+1/2, -y, x+1/2'
181 'z+1/4, -x+3/4, y+3/4'
182 'z+1/2, y+1/2, x'
183 'z+3/4, x+3/4, -y+1/4'
184 'z, -y, -x'
185 '-y+1/4, -z+3/4, -x+3/4'
186 '-x, -z+1/2, y+1/2'
187 'y+3/4, -z+1/4, x+3/4'
188 'x, -z, -y'
189 'y+1/4, z+3/4, -x+3/4'
190 'x+1/2, z, y+1/2'
191 '-y+3/4, z+1/4, x+3/4'
192 '-x+1/2, z+1/2, -y'
loop_
_atom_type_symbol
_atom_type_oxidation_number
Si4+ 4.0
O2- -2.0
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si4+ Si0 8 0.00000000 0.00000000 0.00000000 1
O2- O1 16 0.12500000 0.12500000 0.12500000 1
================================================
FILE: pyxtal/database/cifs/ht_quartz.cif
================================================
data_global
_chemical_name_mineral 'Quartz'
loop_
_publ_author_name
'Kihara K'
_journal_name_full 'European Journal of Mineralogy'
_journal_volume 2
_journal_year 1990
_journal_page_first 63
_journal_page_last 77
_publ_section_title
;
An X-ray study of the temperature dependence of the quartz structure
Sample: at T = 848 K
;
_database_code_amcsd 0006370
_chemical_formula_sum 'Si O2'
_cell_length_a 4.9965
_cell_length_b 4.9965
_cell_length_c 5.4570
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 117.982
_exptl_crystal_density_diffrn 2.537
_symmetry_space_group_name_H-M 'P 62 2 2'
loop_
_space_group_symop_operation_xyz
'x,y,z'
'x,x-y,1/3-z'
'x-y,x,1/3+z'
'y,x,2/3-z'
'-y,x-y,2/3+z'
'-x+y,y,-z'
'-x,-y,z'
'-x,-x+y,1/3-z'
'-x+y,-x,1/3+z'
'-y,-x,2/3-z'
'y,-x+y,2/3+z'
'x-y,-y,-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si 0.50000 0.00000 0.00000
O 0.41520 0.20760 0.16667
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Si 0.02646 0.02011 0.01991 0.01005 0.00000 0.00000
O 0.04942 0.05464 0.05853 0.02471 0.00000 -0.03218
================================================
FILE: pyxtal/database/cifs/ice.cif
================================================
# generated using pymatgen
data_H2O
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.45238200
_cell_length_b 7.70757000
_cell_length_c 7.27885800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural H2O
_chemical_formula_sum 'H16 O8'
_cell_volume 249.78890432
_cell_formula_units_Z 8
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
H H0 1 0.50000000 0.16268400 0.30287500 1
H H1 1 0.50000000 0.83731600 0.80287500 1
H H2 1 0.50000000 0.04022400 0.48041700 1
H H3 1 0.50000000 0.95977600 0.98041700 1
H H4 1 0.67871250 0.76954250 0.51677400 1
H H5 1 0.32128750 0.76954250 0.51677400 1
H H6 1 0.32128750 0.23045750 0.01677400 1
H H7 1 0.67871250 0.23045750 0.01677400 1
H H8 1 0.00000000 0.66268400 0.30287500 1
H H9 1 0.00000000 0.33731600 0.80287500 1
H H10 1 0.00000000 0.54022400 0.48041700 1
H H11 1 0.00000000 0.45977600 0.98041700 1
H H12 1 0.17871250 0.26954250 0.51677400 1
H H13 1 0.82128750 0.26954250 0.51677400 1
H H14 1 0.82128750 0.73045750 0.01677400 1
H H15 1 0.17871250 0.73045750 0.01677400 1
O O16 1 0.50000000 0.16460900 0.43975100 1
O O17 1 0.50000000 0.83539100 0.93975100 1
O O18 1 0.50000000 0.83344400 0.56540900 1
O O19 1 0.50000000 0.16655600 0.06540900 1
O O20 1 0.00000000 0.66460900 0.43975100 1
O O21 1 0.00000000 0.33539100 0.93975100 1
O O22 1 0.00000000 0.33344400 0.56540900 1
O O23 1 0.00000000 0.66655600 0.06540900 1
================================================
FILE: pyxtal/database/cifs/lt_KNbBO.cif
================================================
#############################################################
# ______ _ _ _ #
# (_____ \ \ \ / / | | #
# _____) ) _ \ \/ / |_ ____| | #
# | ____/ | | | ) (| _)/ _ | | #
# | | | |_| |/ /\ \ |_( (_| | |___ #
# |_| \__ /_/ \_\___)__|_|_____) #
# (____/ #
#---------------------(version 0.5.2)--------------------#
# A Python package for random crystal generation #
# url: https://github.com/qzhu2017/pyxtal #
# @Zhu's group at University of Nevada Las Vegas #
#############################################################
data_from_pyxtal
_symmetry_space_group_name_H-M 'Pmc21'
_symmetry_Int_Tables_number 26
_symmetry_cell_setting orthorhombic
_cell_length_a 15.431269
_cell_length_b 4.050160
_cell_length_c 17.805399
_cell_angle_alpha 90.000000
_cell_angle_beta 90.000000
_cell_angle_gamma 90.000000
_cell_volume 1112.821563
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-x, -y, z+1/2'
3 'x, -y, z+1/2'
4 '-x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
B B 4 0.166738 0.009101 0.717226 1
B B 4 0.333339 0.996626 0.967119 1
O O 2 0.000000 0.999656 0.557119 1
O O 4 0.252202 0.006797 0.499274 1
O O 4 0.089573 0.995916 0.922402 1
O O 4 0.752192 0.020018 0.749443 1
O O 4 0.593969 0.975969 0.011749 1
O O 4 0.841585 0.008675 0.640218 1
O O 4 0.589643 0.987378 0.172279 1
O O 2 0.500000 0.520736 0.586057 1
O O 4 0.369201 0.481834 0.282516 1
O O 4 0.658205 0.020783 0.890312 1
O O 4 0.130819 0.493145 0.032452 1
O O 2 0.500000 0.988943 0.306962 1
O O 2 0.000000 0.499645 0.836279 1
O O 4 0.094015 0.000215 0.261954 1
K K 2 0.500000 0.506828 0.418920 1
K K 4 0.798347 0.496866 0.866351 1
K K 4 0.298499 0.491382 0.616163 1
K K 2 0.000000 0.485267 0.668947 1
Nb Nb 4 0.123539 0.964534 0.528996 1
Nb Nb 4 0.376444 0.024311 0.278993 1
Nb Nb 2 0.000000 0.957299 0.843643 1
Nb Nb 2 0.500000 0.021607 0.093445 1
#END
================================================
FILE: pyxtal/database/cifs/lt_cristobalite.cif
================================================
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M P4_12_12
_cell_length_a 5.08470100
_cell_length_b 5.08470100
_cell_length_c 7.09857900
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 92
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si4 O8'
_cell_volume 183.52796945
_cell_formula_units_Z 4
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y+1/2, x+1/2, z+1/4'
3 '-x, -y, z+1/2'
4 'y+1/2, -x+1/2, z+3/4'
5 'x+1/2, -y+1/2, -z+3/4'
6 '-y, -x, -z+1/2'
7 '-x+1/2, y+1/2, -z+1/4'
8 'y, x, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 4 0.20555000 0.79445000 0.25000000 1
O O1 8 0.09410300 0.24102200 0.82564100 1
================================================
FILE: pyxtal/database/cifs/lt_quartz.cif
================================================
# generated using pymatgen
data_SiO2
_symmetry_space_group_name_H-M P3_221
_cell_length_a 5.02778205
_cell_length_b 5.02778205
_cell_length_c 5.51891800
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000000
_symmetry_Int_Tables_number 154
_chemical_formula_structural SiO2
_chemical_formula_sum 'Si3 O6'
_cell_volume 120.81961853
_cell_formula_units_Z 3
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
2 '-y, x-y, z+2/3'
3 '-x+y, -x, z+1/3'
4 'y, x, -z'
5 'x-y, -y, -z+1/3'
6 '-x, -x+y, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Si Si0 3 0.00000000 0.47729000 0.33333333 1
O O1 6 0.16074000 0.74570300 0.53733367 1
================================================
FILE: pyxtal/database/cifs/naphthalene.cif
================================================
#######################################################################
#
# Cambridge Crystallographic Data Centre
# CCDC
#
#######################################################################
#
# If this CIF has been generated from an entry in the Cambridge
# Structural Database, then it will include bibliographic, chemical,
# crystal, experimental, refinement or atomic coordinate data resulting
# from the CCDC's data processing and validation procedures.
#
#######################################################################
data_NAPHTA04
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 21/a'
_symmetry_Int_Tables_number 14
_space_group_name_Hall '-P 2yab'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 1/2-x,1/2+y,-z
3 -x,-y,-z
4 1/2+x,1/2-y,z
_cell_length_a 8.098(7)
_cell_length_b 5.953(5)
_cell_length_c 8.652(7)
_cell_angle_alpha 90
_cell_angle_beta 124.400(5)
_cell_angle_gamma 90
_cell_volume 344.147
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
C1 C 0.08232 0.01856 0.32836
C2 C 0.11295 0.16384 0.22289
C3 C 0.04799 0.10518 0.03714
C4 C 0.07656 0.25183 -0.07582
C5 C -0.01320 -0.19021 0.25460
H1 H 0.12420 0.05890 0.45540
H2 H 0.17870 0.30560 0.27110
H3 H 0.14180 0.39070 -0.02360
H4 H -0.03330 -0.29520 0.33130
#END
================================================
FILE: pyxtal/database/cifs/resorcinol.cif
================================================
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_Resorcinol_epsilon
_audit_block_doi 10.5517/ccdc.csd.cc209zs3
_database_code_depnum_ccdc_archive 'CCDC 1856645'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1021/jacs.6b01120 2016
loop_
_audit_author_name
_audit_author_address
'Alexander Shtukenberg'
;New York University
United States of America
;
_audit_update_record
;
2018-07-18 deposited with the CCDC. 2021-04-12 downloaded from the CCDC.
;
_chemical_name_systematic
; Resorcinol
;
_chemical_name_common Resorcinol
_chemical_formula_moiety C6
_chemical_formula_iupac Benzene-1,3-diol
_chemical_formula_sum 'C6 H6 O2'
_chemical_formula_weight 110.1
_chemical_melting_point 371
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00000 0.00100
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00300 0.00400
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
_symmetry_cell_setting Orthorhombic
_symmetry_space_group_name_H-M 'P 21 21 21'
_symmetry_space_group_name_Hall 'P 2ac 2ab'
loop_
_symmetry_equiv_pos_as_xyz #<--must include 'x,y,z'
x,y,z
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
_cell_length_a 17.8998(2)
_cell_length_b 10.56800(12)
_cell_length_c 5.72211(6)
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1082.43(2)
_cell_formula_units_Z 8
_cell_measurement_temperature 298
# The next three fields give the specimen dimensions in mm. The equatorial
# plane contains the incident and diffracted beam.
_pd_spec_size_axial 1 # perpendicular to
# equatorial plane
_pd_spec_size_equat 1 # parallel to
# scattering vector
# in transmission
_pd_spec_mounting
; glass calippary
;
_pd_spec_mount_mode transmission
_pd_spec_shape cylinder
_pd_char_colour white
_pd_instr_location
; ESRF, ID22, Grenoble
;
_diffrn_ambient_temperature 298
_diffrn_source synchrotron
_diffrn_radiation_type X-ray
_diffrn_radiation_wavelength 0.410660
_pd_proc_ls_prof_R_factor 5.4570
_pd_proc_ls_prof_wR_factor 7.7410
_pd_proc_ls_prof_wR_expected 8.4560
# The following profile R-factors are CORRECTED for background
# The sum is extended to all non-excluded points.
# These items are not in the current CIF standard, but are defined above
_pd_proc_ls_prof_cR_factor 25.8653
_pd_proc_ls_prof_cwR_factor 21.2720
_pd_proc_ls_prof_cwR_expected 23.2370
# The following items are not in the CIF standard, but are defined above
_pd_proc_ls_prof_chi2 0.8380
_pd_proc_ls_prof_echi2 0.9348
# Items related to LS refinement
_refine_ls_R_I_factor 8.5430
_refine_ls_number_reflns 332
_refine_ls_number_parameters 25
_refine_ls_number_restraints 0
_computing_structure_solution USPEX
_computing_structure_refinement FULLPROF
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type # Not in version 2.0.1
_atom_site_type_symbol
Re1 0.98823 1.02316 1.06015 0.00000 1.00000 Uiso C
Re2 0.92803 1.01778 0.90507 0.00000 1.00000 Uiso C
Re3 1.04917 0.94162 1.03664 0.00000 1.00000 Uiso C
Re4 0.92882 0.92843 0.72523 0.00000 1.00000 Uiso C
Re5 1.04889 0.85395 0.85462 0.00000 1.00000 Uiso C
Re6 0.98929 0.84596 0.69838 0.00000 1.00000 Uiso C
Re7 0.98996 1.11030 1.24008 0.00000 1.00000 Uiso O
Re8 0.86822 0.92548 0.57735 0.00000 1.00000 Uiso O
Re9 0.93881 1.14199 1.27295 0.00000 1.00000 Uiso H
Re10 0.88034 1.08055 0.92607 0.00000 1.00000 Uiso H
Re11 1.09544 0.94668 1.15951 0.00000 1.00000 Uiso H
Re12 1.09606 0.78984 0.83539 0.00000 1.00000 Uiso H
Re13 0.98955 0.77636 0.55879 0.00000 1.00000 Uiso H
Re14 0.87369 0.85661 0.45905 0.00000 1.00000 Uiso H
Rs1 0.21749 0.71685 1.12950 0.00000 1.00000 Uiso C
Rs2 0.26939 0.69843 0.95033 0.00000 1.00000 Uiso C
Rs3 0.22651 0.81466 1.29190 0.00000 1.00000 Uiso C
Rs4 0.33166 0.77810 0.93661 0.00000 1.00000 Uiso C
Rs5 0.28891 0.89304 1.27415 0.00000 1.00000 Uiso C
Rs6 0.34202 0.87590 1.09837 0.00000 1.00000 Uiso C
Rs7 0.15634 0.63921 1.15314 0.00000 1.00000 Uiso O
Rs8 0.38187 0.75569 0.76031 0.00000 1.00000 Uiso O
Rs9 0.15727 0.56413 1.04701 0.00000 1.00000 Uiso H
Rs10 0.26263 0.62132 0.82580 0.00000 1.00000 Uiso H
Rs11 0.18589 0.82724 1.43151 0.00000 1.00000 Uiso H
Rs12 0.29639 0.96859 1.40137 0.00000 1.00000 Uiso H
Rs13 0.39121 0.93630 1.08888 0.00000 1.00000 Uiso H
Rs14 0.42646 0.81156 0.77063 0.00000 1.00000 Uiso H
#loop_
# _geom_bond_atom_site_label_1
# _geom_bond_atom_site_label_2
# _geom_bond_distance
# _geom_bond_site_symmetry_2
# _geom_bond_publ_flag
#---------------------------needed------------------------------------
#loop_
# _geom_angle_atom_site_label_1
# _geom_angle_atom_site_label_2
# _geom_angle_atom_site_label_3
# _geom_angle
# _geom_angle_site_symmetry_1
# _geom_angle_site_symmetry_3
# _geom_angle_publ_flag
#---------------------------needed------------------------------------
_pd_meas_2theta_range_min 2.200000
_pd_meas_2theta_range_max 18.000000
_pd_meas_2theta_range_inc 0.002000
_pd_proc_2theta_range_min 2.199340
_pd_proc_2theta_range_max 17.999340
_pd_proc_2theta_range_inc 0.002000
loop_
_pd_proc_point_id
_pd_proc_2theta_corrected
_pd_proc_intensity_total
_pd_calc_intensity_total
_pd_proc_intensity_bkg_calc
1 2.1993 263(16) 251.4289 251.4289
2 2.2013 261(16) 251.3482 251.3482
3 2.2033 271(16) 251.2676 251.2676
4 2.2053 256(16) 251.1870 251.1870
5 2.2073 261(16) 251.1064 251.1064
6 2.2093 265(16) 251.0258 251.0258
7 2.2113 280(17) 250.9453 250.9453
8 2.2133 263(16) 250.8649 250.8649
9 2.2153 246(16) 250.7844 250.7844
10 2.2173 263(16) 250.7041 250.7041
11 2.2193 261(16) 250.6237 250.6237
12 2.2213 256(16) 250.5433 250.5433
13 2.2233 259(16) 250.4630 250.4630
14 2.2253 259(16) 250.3828 250.3828
15 2.2273 250(16) 250.3026 250.3026
16 2.2293 253(16) 250.2224 250.2224
17 2.2313 249(16) 250.1422 250.1422
18 2.2333 254(16) 250.0620 250.0620
19 2.2353 262(16) 249.9820 249.9820
20 2.2373 264(16) 249.9019 249.9019
21 2.2393 265(16) 249.8219 249.8219
22 2.2413 266(16) 249.7419 249.7419
23 2.2433 262(16) 249.6619 249.6619
24 2.2453 280(17) 249.5820 249.5820
25 2.2473 256(16) 249.5021 249.5021
26 2.2493 255(16) 249.4222 249.4222
27 2.2513 251(16) 249.3424 249.3424
28 2.2533 271(16) 249.2626 249.2626
29 2.2553 261(16) 249.1829 249.1829
30 2.2573 249(16) 249.1031 249.1031
31 2.2593 259(16) 249.0235 249.0235
32 2.2613 258(16) 248.9438 248.9438
33 2.2633 260(16) 248.8642 248.8642
34 2.2653 266(16) 248.7846 248.7846
35 2.2673 265(16) 248.7051 248.7051
36 2.2693 254(16) 248.6255 248.6255
37 2.2713 268(16) 248.5461 248.5461
38 2.2733 252(16) 248.4666 248.4666
39 2.2753 256(16) 248.3872 248.3872
40 2.2773 255(16) 248.3078 248.3078
41 2.2793 243(16) 248.2284 248.2284
42 2.2813 241(16) 248.1491 248.1491
43 2.2833 252(16) 248.0698 248.0698
44 2.2853 258(16) 247.9906 247.9906
45 2.2873 254(16) 247.9114 247.9114
46 2.2893 251(16) 247.8322 247.8322
47 2.2913 266(16) 247.7531 247.7531
48 2.2933 258(16) 247.6739 247.6739
49 2.2953 244(16) 247.5948 247.5948
50 2.2973 247(16) 247.5158 247.5158
51 2.2993 274(17) 247.4368 247.4368
52 2.3013 239(15) 247.3578 247.3578
53 2.3033 258(16) 247.2788 247.2788
54 2.3053 249(16) 247.1999 247.1999
55 2.3073 252(16) 247.1210 247.1210
56 2.3093 250(16) 247.0422 247.0422
57 2.3113 258(16) 246.9634 246.9634
58 2.3133 251(16) 246.8846 246.8846
59 2.3153 246(16) 246.8058 246.8058
60 2.3173 257(16) 246.7271 246.7271
61 2.3193 253(16) 246.6484 246.6484
62 2.3213 257(16) 246.5698 246.5698
63 2.3233 253(16) 246.4911 246.4911
64 2.3253 258(16) 246.4126 246.4126
65 2.3273 245(16) 246.3340 246.3340
66 2.3293 251(16) 246.2555 246.2555
67 2.3313 258(16) 246.1770 246.1770
68 2.3333 261(16) 246.0986 246.0986
69 2.3353 245(16) 246.0202 246.0202
70 2.3373 241(16) 245.9418 245.9418
71 2.3393 252(16) 245.8634 245.8634
72 2.3413 257(16) 245.7851 245.7851
73 2.3433 247(16) 245.7068 245.7068
74 2.3453 250(16) 245.6286 245.6286
75 2.3473 245(16) 245.5503 245.5503
76 2.3493 253(16) 245.4722 245.4722
77 2.3513 247(16) 245.3940 245.3940
78 2.3533 255(16) 245.3159 245.3159
79 2.3553 245(16) 245.2378 245.2378
80 2.3573 257(16) 245.1598 245.1598
81 2.3593 253(16) 245.0817 245.0817
82 2.3613 251(16) 245.0037 245.0037
83 2.3633 250(16) 244.9258 244.9258
84 2.3653 263(16) 244.8479 244.8479
85 2.3673 257(16) 244.7699 244.7699
86 2.3693 255(16) 244.6921 244.6921
87 2.3713 255(16) 244.6143 244.6143
88 2.3733 241(16) 244.5365 244.5365
89 2.3753 244(16) 244.4587 244.4587
90 2.3773 245(16) 244.3810 244.3810
91 2.3793 252(16) 244.3033 244.3033
92 2.3813 236(15) 244.2256 244.2256
93 2.3833 251(16) 244.1480 244.1480
94 2.3853 231(15) 244.0704 244.0704
95 2.3873 248(16) 243.9928 243.9928
96 2.3893 259(16) 243.9153 243.9153
97 2.3913 254(16) 243.8378 243.8378
98 2.3933 237(15) 243.7603 243.7603
99 2.3953 253(16) 243.6829 243.6829
100 2.3973 256(16) 243.6055 243.6055
101 2.3993 247(16) 243.5281 243.5281
102 2.4013 249(16) 243.4508 243.4508
103 2.4033 244(16) 243.3735 243.3735
104 2.4053 248(16) 243.2962 243.2962
105 2.4073 244(16) 243.2190 243.2190
106 2.4093 240(16) 243.1418 243.1418
107 2.4113 252(16) 243.0646 243.0646
108 2.4133 246(16) 242.9875 242.9875
109 2.4153 248(16) 242.9104 242.9104
110 2.4173 244(16) 242.8333 242.8333
111 2.4193 247(16) 242.7562 242.7562
112 2.4213 250(16) 242.6792 242.6792
113 2.4233 242(16) 242.6023 242.6023
114 2.4253 251(16) 242.5253 242.5253
115 2.4273 249(16) 242.4484 242.4484
116 2.4293 250(16) 242.3715 242.3715
117 2.4313 248(16) 242.2946 242.2946
118 2.4333 249(16) 242.2178 242.2178
119 2.4353 237(15) 242.1410 242.1410
120 2.4373 245(16) 242.0643 242.0643
121 2.4393 240(15) 241.9876 241.9876
122 2.4413 248(16) 241.9109 241.9109
123 2.4433 244(16) 241.8342 241.8342
124 2.4453 247(16) 241.7576 241.7576
125 2.4473 233(15) 241.6810 241.6810
126 2.4493 245(16) 241.6044 241.6044
127 2.4513 243(16) 241.5279 241.5279
128 2.4533 248(16) 241.4514 241.4514
129 2.4553 249(16) 241.3750 241.3750
130 2.4573 244(16) 241.2985 241.2985
131 2.4593 231(15) 241.2221 241.2221
132 2.4613 237(15) 241.1457 241.1457
133 2.4633 241(16) 241.0694 241.0694
134 2.4653 242(16) 240.9931 240.9931
135 2.4673 243(16) 240.9168 240.9168
136 2.4693 233(15) 240.8406 240.8406
137 2.4713 246(16) 240.7644 240.7644
138 2.4733 257(16) 240.6882 240.6882
139 2.4753 236(15) 240.6120 240.6120
140 2.4773 251(16) 240.5359 240.5359
141 2.4793 229(15) 240.4598 240.4598
142 2.4813 239(15) 240.3838 240.3838
143 2.4833 233(15) 240.3078 240.3078
144 2.4853 238(15) 240.2318 240.2318
145 2.4873 230(15) 240.1558 240.1558
146 2.4893 235(15) 240.0799 240.0799
147 2.4913 234(15) 240.0040 240.0040
148 2.4933 238(15) 240.4081 239.9282
149 2.4953 239(15) 240.3537 239.8523
150 2.4973 236(15) 240.3007 239.7765
151 2.4993 237(15) 240.2494 239.7008
152 2.5013 245(16) 240.1998 239.6250
153 2.5033 243(16) 240.1522 239.5493
154 2.5053 240(15) 240.1067 239.4736
155 2.5073 240(16) 240.0636 239.3980
156 2.5093 242(16) 240.0231 239.3224
157 2.5113 244(16) 239.9855 239.2468
158 2.5133 235(15) 239.9511 239.1713
159 2.5153 223(15) 239.9202 239.0958
160 2.5173 231(15) 239.8933 239.0203
161 2.5193 238(15) 239.8708 238.9448
162 2.5213 258(16) 239.8533 238.8694
163 2.5233 243(16) 239.8415 238.7940
164 2.5253 243(16) 239.8360 238.7187
165 2.5273 242(16) 239.8377 238.6433
166 2.5293 242(16) 239.8477 238.5681
167 2.5313 247(16) 239.8672 238.4928
168 2.5333 231(15) 239.8976 238.4175
169 2.5353 237(15) 239.9406 238.3424
170 2.5373 227(15) 240.5168 238.2672
171 2.5393 228(15) 240.6149 238.1921
172 2.5413 244(16) 240.7350 238.1170
173 2.5433 250(16) 240.8809 238.0419
174 2.5453 235(15) 241.0572 237.9668
175 2.5473 233(15) 241.2699 237.8918
176 2.5493 239(15) 241.5255 237.8168
177 2.5513 227(15) 241.8320 237.7419
178 2.5533 231(15) 242.1979 237.6670
179 2.5553 240(15) 242.6325 237.5921
180 2.5573 240(16) 243.1474 237.5172
181 2.5593 238(15) 243.7621 237.4424
182 2.5613 245(16) 244.5200 237.3676
183 2.5633 254(16) 245.5238 237.2928
184 2.5653 247(16) 247.0101 237.2181
185 2.5673 249(16) 249.5121 237.1434
186 2.5693 253(16) 254.2551 237.0688
187 2.5713 249(16) 264.1875 236.9941
188 2.5733 293(17) 286.1768 236.9195
189 2.5753 336(18) 333.2971 236.8449
190 2.5773 402(20) 421.1605 236.7704
191 2.5793 477(22) 549.6290 236.6959
192 2.5813 587(24) 677.7179 236.6214
193 2.5833 615(25) 727.1694 236.5469
194 2.5853 538(23) 642.3267 236.4725
195 2.5873 426(21) 470.0775 236.3981
196 2.5893 341(18) 326.1014 236.3237
197 2.5913 280(17) 262.2223 236.2494
198 2.5933 276(17) 251.8093 236.1751
199 2.5953 255(16) 255.9946 236.1009
200 2.5973 255(16) 257.8763 236.0266
201 2.5993 235(15) 256.8071 235.9524
202 2.6013 239(15) 255.1819 235.8782
203 2.6033 244(16) 253.8781 235.8041
204 2.6053 234(15) 252.9440 235.7299
205 2.6073 241(16) 252.4800 235.6559
206 2.6093 237(15) 252.8381 235.5818
207 2.6113 251(16) 254.7454 235.5078
208 2.6133 255(16) 259.8198 235.4338
209 2.6153 270(16) 271.9677 235.3599
210 2.6173 281(17) 300.0316 235.2859
211 2.6193 339(18) 359.5229 235.2120
212 2.6213 427(21) 465.2682 235.1382
213 2.6233 541(23) 607.9835 235.0643
214 2.6253 736(27) 730.9774 234.9905
215 2.6273 835(29) 748.5980 234.9167
216 2.6293 656(26) 623.9166 234.8430
217 2.6313 404(20) 437.6739 234.7693
218 2.6333 318(18) 306.0910 234.6956
219 2.6353 272(16) 256.8308 234.6219
220 2.6373 250(16) 251.7522 234.5483
221 2.6393 247(16) 254.9209 234.4747
222 2.6413 253(16) 254.7270 234.4011
223 2.6433 243(16) 252.3400 234.3276
224 2.6453 240(15) 249.8264 234.2541
225 2.6473 241(16) 247.6293 234.1806
226 2.6493 234(15) 245.6522 234.1072
227 2.6513 228(15) 243.8779 234.0338
228 2.6533 231(15) 242.3501 233.9604
229 2.6553 229(15) 241.0847 233.8871
230 2.6573 228(15) 240.0562 233.8137
231 2.6593 240(15) 239.2192 233.7404
232 2.6613 232(15) 238.5287 233.6672
233 2.6633 222(15) 237.9479 233.5939
234 2.6653 248(16) 237.4497 233.5207
235 2.6673 228(15) 237.0153 233.4476
236 2.6693 236(15) 236.6312 233.3744
237 2.6713 224(15) 236.2879 233.3013
238 2.6733 231(15) 235.9782 233.2283
239 2.6753 229(15) 235.6966 233.1552
240 2.6773 220(15) 235.4388 233.0822
241 2.6793 221(15) 234.7332 233.0092
242 2.6813 223(15) 234.5321 232.9362
243 2.6833 221(15) 234.3448 232.8633
244 2.6853 235(15) 234.1693 232.7904
245 2.6873 229(15) 234.0041 232.7175
246 2.6893 223(15) 233.8479 232.6447
247 2.6913 229(15) 233.6995 232.5719
248 2.6933 214(15) 233.5581 232.4991
249 2.6953 235(15) 233.4228 232.4264
250 2.6973 224(15) 233.2928 232.3536
251 2.6993 228(15) 233.1677 232.2809
252 2.7013 226(15) 233.0468 232.2083
253 2.7033 230(15) 232.9299 232.1357
254 2.7053 212(15) 232.8163 232.0630
255 2.7073 229(15) 232.7059 231.9905
256 2.7093 224(15) 232.5983 231.9179
257 2.7113 225(15) 232.4932 231.8454
258 2.7133 222(15) 232.3904 231.7729
259 2.7153 222(15) 232.2898 231.7005
260 2.7173 232(15) 232.1910 231.6281
261 2.7193 228(15) 232.0940 231.5557
262 2.7213 234(15) 231.9986 231.4833
263 2.7233 227(15) 231.4110 231.4110
264 2.7253 214(15) 231.3387 231.3387
265 2.7273 226(15) 231.2664 231.2664
266 2.7293 230(15) 231.1942 231.1942
267 2.7313 224(15) 231.1219 231.1219
268 2.7333 230(15) 231.0498 231.0498
269 2.7353 214(15) 230.9776 230.9776
270 2.7373 224(15) 230.9055 230.9055
271 2.7393 222(15) 230.8334 230.8334
272 2.7413 226(15) 230.7614 230.7614
273 2.7433 226(15) 230.6893 230.6893
274 2.7453 213(15) 230.6173 230.6173
275 2.7473 215(15) 230.5453 230.5453
276 2.7493 229(15) 230.4734 230.4734
277 2.7513 223(15) 230.4015 230.4015
278 2.7533 220(15) 230.3296 230.3296
279 2.7553 218(15) 230.2577 230.2577
280 2.7573 236(15) 230.1859 230.1859
281 2.7593 208(14) 230.1141 230.1141
282 2.7613 214(15) 230.0423 230.0423
283 2.7633 221(15) 229.9706 229.9706
284 2.7653 220(15) 229.8988 229.8988
285 2.7673 215(15) 229.8272 229.8272
286 2.7693 215(15) 229.7555 229.7555
287 2.7713 221(15) 229.6839 229.6839
288 2.7733 224(15) 229.6123 229.6123
289 2.7753 223(15) 229.5408 229.5408
290 2.7773 216(15) 229.4692 229.4692
291 2.7793 218(15) 229.3977 229.3977
292 2.7813 219(15) 229.3263 229.3263
293 2.7833 219(15) 229.2548 229.2548
294 2.7853 217(15) 229.1834 229.1834
295 2.7873 223(15) 229.1120 229.1120
296 2.7893 214(15) 229.0406 229.0406
297 2.7913 222(15) 228.9693 228.9693
298 2.7933 221(15) 228.8980 228.8980
299 2.7953 239(15) 228.8267 228.8267
300 2.7973 225(15) 228.7555 228.7555
301 2.7993 222(15) 228.6843 228.6843
302 2.8013 224(15) 228.6131 228.6131
303 2.8033 226(15) 228.5419 228.5419
304 2.8053 204(14) 228.4708 228.4708
305 2.8073 220(15) 228.3997 228.3997
306 2.8093 219(15) 228.3286 228.3286
307 2.8113 218(15) 228.2576 228.2576
308 2.8133 213(15) 228.1866 228.1866
309 2.8153 218(15) 228.1156 228.1156
310 2.8173 236(15) 228.0446 228.0446
311 2.8193 216(15) 227.9737 227.9737
312 2.8213 211(15) 227.9028 227.9028
313 2.8233 222(15) 227.8320 227.8320
314 2.8253 229(15) 227.7611 227.7611
315 2.8273 223(15) 227.6903 227.6903
316 2.8293 231(15) 227.6196 227.6196
317 2.8313 225(15) 227.5488 227.5488
318 2.8333 212(15) 227.4781 227.4781
319 2.8353 215(15) 227.4074 227.4074
320 2.8373 219(15) 227.3367 227.3367
321 2.8393 226(15) 227.2661 227.2661
322 2.8413 219(15) 227.1955 227.1955
323 2.8433 225(15) 227.1249 227.1249
324 2.8453 214(15) 227.0544 227.0544
325 2.8473 211(15) 226.9839 226.9839
326 2.8493 215(15) 226.9134 226.9134
327 2.8513 217(15) 226.8429 226.8429
328 2.8533 213(15) 226.7725 226.7725
329 2.8553 228(15) 226.7021 226.7021
330 2.8573 226(15) 226.6317 226.6317
331 2.8593 208(14) 226.5613 226.5613
332 2.8613 219(15) 226.4910 226.4910
333 2.8633 228(15) 226.4207 226.4207
334 2.8653 227(15) 226.3504 226.3504
335 2.8673 215(15) 226.2802 226.2802
336 2.8693 214(15) 226.2100 226.2100
337 2.8713 215(15) 226.1398 226.1398
338 2.8733 219(15) 226.0697 226.0697
339 2.8753 220(15) 225.9996 225.9996
340 2.8773 226(15) 225.9295 225.9295
341 2.8793 216(15) 225.8594 225.8594
342 2.8813 216(15) 225.7894 225.7894
343 2.8833 216(15) 225.7194 225.7194
344 2.8853 215(15) 225.6494 225.6494
345 2.8873 214(15) 225.5795 225.5795
346 2.8893 215(15) 225.5095 225.5095
347 2.8913 222(15) 225.4396 225.4396
348 2.8933 216(15) 225.3698 225.3698
349 2.8953 220(15) 225.3000 225.3000
350 2.8973 226(15) 225.2301 225.2301
351 2.8993 226(15) 225.1604 225.1604
352 2.9013 223(15) 225.0906 225.0906
353 2.9033 229(15) 225.0209 225.0209
354 2.9053 227(15) 224.9512 224.9512
355 2.9073 222(15) 224.8816 224.8816
356 2.9093 217(15) 224.8119 224.8119
357 2.9113 228(15) 224.7423 224.7423
358 2.9133 227(15) 224.6727 224.6727
359 2.9153 225(15) 224.6032 224.6032
360 2.9173 207(14) 224.5336 224.5336
361 2.9193 226(15) 224.4642 224.4642
362 2.9213 223(15) 224.3947 224.3947
363 2.9233 217(15) 224.3252 224.3252
364 2.9253 228(15) 224.2558 224.2558
365 2.9273 232(15) 224.1865 224.1865
366 2.9293 213(15) 224.1171 224.1171
367 2.9313 222(15) 224.0478 224.0478
368 2.9333 215(15) 223.9785 223.9785
369 2.9353 218(15) 223.9092 223.9092
370 2.9373 226(15) 223.8400 223.8400
371 2.9393 212(15) 223.7707 223.7707
372 2.9413 228(15) 223.7016 223.7016
373 2.9433 203(14) 223.6324 223.6324
374 2.9453 217(15) 223.5633 223.5633
375 2.9473 221(15) 223.4942 223.4942
376 2.9493 211(15) 223.4251 223.4251
377 2.9513 216(15) 223.3560 223.3560
378 2.9533 213(15) 223.2870 223.2870
379 2.9553 222(15) 223.2180 223.2180
380 2.9573 231(15) 223.1491 223.1491
381 2.9593 217(15) 223.0801 223.0801
382 2.9613 220(15) 223.0112 223.0112
383 2.9633 220(15) 222.9424 222.9424
384 2.9653 219(15) 222.8735 222.8735
385 2.9673 224(15) 222.8047 222.8047
386 2.9693 223(15) 222.7359 222.7359
387 2.9713 228(15) 222.6671 222.6671
388 2.9733 216(15) 222.5984 222.5984
389 2.9753 228(15) 222.5297 222.5297
390 2.9773 215(15) 222.4610 222.4610
391 2.9793 234(15) 222.3923 222.3923
392 2.9813 207(14) 222.3237 222.3237
393 2.9833 208(14) 222.2551 222.2551
394 2.9853 218(15) 222.1865 222.1865
395 2.9873 221(15) 222.1180 222.1180
396 2.9893 221(15) 222.0495 222.0495
397 2.9913 211(15) 221.9810 221.9810
398 2.9933 217(15) 221.9125 221.9125
399 2.9953 219(15) 221.8441 221.8441
400 2.9973 212(15) 221.7757 221.7757
401 2.9993 219(15) 221.7073 221.7073
402 3.0013 216(15) 221.6389 221.6389
403 3.0033 224(15) 221.5706 221.5706
404 3.0053 226(15) 221.5023 221.5023
405 3.0073 230(15) 221.4340 221.4340
406 3.0093 220(15) 221.3658 221.3658
407 3.0113 219(15) 221.2976 221.2976
408 3.0133 218(15) 221.2294 221.2294
409 3.0153 234(15) 221.1612 221.1612
410 3.0173 226(15) 221.0931 221.0931
411 3.0193 229(15) 221.0250 221.0250
412 3.0213 221(15) 220.9569 220.9569
413 3.0233 215(15) 220.8888 220.8888
414 3.0253 219(15) 220.8208 220.8208
415 3.0273 218(15) 220.7528 220.7528
416 3.0293 210(14) 220.6848 220.6848
417 3.0313 221(15) 220.6169 220.6169
418 3.0333 218(15) 220.5490 220.5490
419 3.0353 216(15) 220.4811 220.4811
420 3.0373 216(15) 220.4132 220.4132
421 3.0393 223(15) 220.3454 220.3454
422 3.0413 227(15) 220.2776 220.2776
423 3.0433 216(15) 220.2098 220.2098
424 3.0453 217(15) 220.1421 220.1421
425 3.0473 217(15) 220.0744 220.0744
426 3.0493 211(15) 220.0067 220.0067
427 3.0513 215(15) 219.9390 219.9390
428 3.0533 223(15) 219.8714 219.8714
429 3.0553 218(15) 219.8037 219.8037
430 3.0573 210(14) 219.7361 219.7361
431 3.0593 218(15) 219.6686 219.6686
432 3.0613 223(15) 219.6011 219.6011
433 3.0633 225(15) 219.5335 219.5335
434 3.0653 229(15) 219.4661 219.4661
435 3.0673 217(15) 219.3986 219.3986
436 3.0693 224(15) 219.3312 219.3312
437 3.0713 226(15) 219.2638 219.2638
438 3.0733 217(15) 219.1964 219.1964
439 3.0753 217(15) 219.1291 219.1291
440 3.0773 223(15) 219.0618 219.0618
441 3.0793 225(15) 218.9945 218.9945
442 3.0813 219(15) 218.9272 218.9272
443 3.0833 217(15) 218.8600 218.8600
444 3.0853 222(15) 218.7928 218.7928
445 3.0873 215(15) 218.7256 218.7256
446 3.0893 213(15) 218.6584 218.6584
447 3.0913 220(15) 218.5913 218.5913
448 3.0933 226(15) 218.5242 218.5242
449 3.0953 222(15) 218.4571 218.4571
450 3.0973 215(15) 218.3901 218.3901
451 3.0993 228(15) 218.3231 218.3231
452 3.1013 223(15) 218.2560 218.2560
453 3.1033 216(15) 218.1891 218.1891
454 3.1053 226(15) 218.1222 218.1222
455 3.1073 219(15) 218.0552 218.0552
456 3.1093 232(15) 217.9883 217.9883
457 3.1113 214(15) 217.9215 217.9215
458 3.1133 224(15) 217.8546 217.8546
459 3.1153 219(15) 217.7878 217.7878
460 3.1173 221(15) 217.7211 217.7211
461 3.1193 218(15) 217.6543 217.6543
462 3.1213 205(14) 217.5876 217.5876
463 3.1233 222(15) 217.5209 217.5209
464 3.1253 208(14) 217.4542 217.4542
465 3.1273 204(14) 217.3875 217.3875
466 3.1293 205(14) 217.3209 217.3209
467 3.1313 205(14) 217.2543 217.2543
468 3.1333 219(15) 217.1878 217.1878
469 3.1353 220(15) 217.1212 217.1212
470 3.1373 229(15) 217.0547 217.0547
471 3.1393 216(15) 216.9882 216.9882
472 3.1413 217(15) 216.9218 216.9218
473 3.1433 224(15) 216.8553 216.8553
474 3.1453 212(15) 216.7889 216.7889
475 3.1473 222(15) 216.7225 216.7225
476 3.1493 221(15) 216.6562 216.6562
477 3.1513 211(15) 216.5899 216.5899
478 3.1533 232(15) 216.5235 216.5235
479 3.1553 220(15) 216.4573 216.4573
480 3.1573 214(15) 216.3910 216.3910
481 3.1593 222(15) 216.3248 216.3248
482 3.1613 218(15) 216.2586 216.2586
483 3.1633 218(15) 216.1924 216.1924
484 3.1653 211(15) 216.1263 216.1263
485 3.1673 226(15) 216.0602 216.0602
486 3.1693 214(15) 215.9941 215.9941
487 3.1713 212(15) 215.9280 215.9280
488 3.1733 211(15) 215.8620 215.8620
489 3.1753 204(14) 215.7959 215.7959
490 3.1773 214(15) 215.7300 215.7300
491 3.1793 222(15) 215.6640 215.6640
492 3.1813 222(15) 215.5981 215.5981
493 3.1833 217(15) 215.5322 215.5322
494 3.1853 217(15) 215.4663 215.4663
495 3.1873 214(15) 215.4004 215.4004
496 3.1893 223(15) 215.3346 215.3346
497 3.1913 209(14) 215.2688 215.2688
498 3.1933 214(15) 215.2030 215.2030
499 3.1953 213(15) 215.1373 215.1373
500 3.1973 227(15) 215.0715 215.0715
501 3.1993 216(15) 215.0058 215.0058
502 3.2013 222(15) 214.9402 214.9402
503 3.2033 208(14) 214.8745 214.8745
504 3.2053 215(15) 214.8089 214.8089
505 3.2073 220(15) 214.7433 214.7433
506 3.2093 206(14) 214.6777 214.6777
507 3.2113 209(14) 214.6122 214.6122
508 3.2133 213(15) 214.5467 214.5467
509 3.2153 223(15) 214.4812 214.4812
510 3.2173 213(15) 214.4157 214.4157
511 3.2193 223(15) 214.3503 214.3503
512 3.2213 214(15) 214.2849 214.2849
513 3.2233 220(15) 214.2195 214.2195
514 3.2253 211(15) 214.1541 214.1541
515 3.2273 220(15) 214.0888 214.0888
516 3.2293 231(15) 214.0235 214.0235
517 3.2313 208(14) 213.9582 213.9582
518 3.2333 214(15) 213.8929 213.8929
519 3.2353 203(14) 213.8277 213.8277
520 3.2373 220(15) 213.7625 213.7625
521 3.2393 217(15) 213.6973 213.6973
522 3.2413 214(15) 213.6321 213.6321
523 3.2433 212(15) 213.5670 213.5670
524 3.2453 216(15) 213.5019 213.5019
525 3.2473 205(14) 213.4369 213.4369
526 3.2493 217(15) 213.3718 213.3718
527 3.2513 213(15) 213.3068 213.3068
528 3.2533 219(15) 213.2418 213.2418
529 3.2553 212(15) 213.1768 213.1768
530 3.2573 216(15) 213.1118 213.1118
531 3.2593 213(15) 213.0469 213.0469
532 3.2613 219(15) 212.9820 212.9820
533 3.2633 216(15) 212.9171 212.9171
534 3.2653 221(15) 212.8523 212.8523
535 3.2673 213(15) 212.7875 212.7875
536 3.2693 214(15) 212.7227 212.7227
537 3.2713 211(15) 212.6579 212.6579
538 3.2733 221(15) 212.5932 212.5932
539 3.2753 193(14) 212.5284 212.5284
540 3.2773 205(14) 212.4638 212.4638
541 3.2793 210(14) 212.3991 212.3991
542 3.2813 222(15) 212.3345 212.3345
543 3.2833 204(14) 212.2698 212.2698
544 3.2853 202(14) 212.2052 212.2052
545 3.2873 213(15) 212.1407 212.1407
546 3.2893 219(15) 212.0761 212.0761
547 3.2913 215(15) 212.0116 212.0116
548 3.2933 215(15) 211.9471 211.9471
549 3.2953 211(15) 211.8827 211.8827
550 3.2973 209(14) 211.8182 211.8182
551 3.2993 215(15) 211.7538 211.7538
552 3.3013 205(14) 211.6894 211.6894
553 3.3033 198(14) 211.6251 211.6251
554 3.3053 215(15) 211.5607 211.5607
555 3.3073 215(15) 211.4964 211.4964
556 3.3093 221(15) 211.4321 211.4321
557 3.3113 215(15) 211.3679 211.3679
558 3.3133 206(14) 211.3036 211.3036
559 3.3153 219(15) 211.2394 211.2394
560 3.3173 209(14) 211.1752 211.1752
561 3.3193 210(15) 211.1111 211.1111
562 3.3213 217(15) 211.0470 211.0470
563 3.3233 207(14) 210.9828 210.9828
564 3.3253 222(15) 210.9187 210.9187
565 3.3273 221(15) 210.8547 210.8547
566 3.3293 211(15) 210.7907 210.7907
567 3.3313 204(14) 210.7267 210.7267
568 3.3333 217(15) 210.6627 210.6627
569 3.3353 214(15) 210.5987 210.5987
570 3.3373 216(15) 210.5348 210.5348
571 3.3393 207(14) 210.4709 210.4709
572 3.3413 216(15) 210.4070 210.4070
573 3.3433 210(14) 210.3431 210.3431
574 3.3453 210(14) 210.2793 210.2793
575 3.3473 209(14) 210.2155 210.2155
576 3.3493 212(15) 210.1517 210.1517
577 3.3513 220(15) 210.0880 210.0880
578 3.3533 215(15) 210.0242 210.0242
579 3.3553 233(15) 211.4224 209.9605
580 3.3573 240(15) 211.4254 209.8968
581 3.3593 211(15) 211.4332 209.8332
582 3.3613 226(15) 211.4460 209.7695
583 3.3633 218(15) 211.4646 209.7059
584 3.3653 218(15) 211.4893 209.6423
585 3.3673 225(15) 211.5208 209.5788
586 3.3693 227(15) 211.5600 209.5153
587 3.3713 221(15) 211.6074 209.4517
588 3.3733 231(15) 211.6641 209.3883
589 3.3753 233(15) 211.7312 209.3248
590 3.3773 218(15) 211.8099 209.2614
591 3.3793 226(15) 211.9015 209.1980
592 3.3813 230(15) 212.0077 209.1346
593 3.3833 233(15) 212.1304 209.0712
594 3.3853 249(16) 212.2717 209.0079
595 3.3873 239(15) 212.4341 208.9446
596 3.3893 235(15) 212.6208 208.8813
597 3.3913 229(15) 212.8353 208.8180
598 3.3933 236(15) 213.0817 208.7548
599 3.3953 245(16) 213.3653 208.6916
600 3.3973 258(16) 213.6921 208.6284
601 3.3993 248(16) 214.0695 208.5652
602 3.4013 252(16) 214.5067 208.5021
603 3.4033 260(16) 215.0150 208.4390
604 3.4053 267(16) 215.6078 208.3759
605 3.4073 258(16) 216.3021 208.3128
606 3.4093 256(16) 217.1187 208.2498
607 3.4113 264(16) 218.0818 208.1868
608 3.4133 274(17) 219.2202 208.1238
609 3.4153 275(17) 220.5672 208.0608
610 3.4173 283(17) 222.1645 207.9979
611 3.4193 263(16) 224.0748 207.9350
612 3.4213 279(17) 226.4189 207.8721
613 3.4233 287(17) 229.4605 207.8092
614 3.4253 285(17) 233.7882 207.7464
615 3.4273 291(17) 240.7395 207.6836
616 3.4293 300(17) 253.4626 207.6208
617 3.4313 331(18) 279.6741 207.5580
618 3.4333 388(20) 337.4965 207.4953
619 3.4353 565(24) 461.8015 207.4325
620 3.4373 761(28) 695.1264 207.3699
621 3.4393 1097(33) 1040.4265 207.3072
622 3.4413 1629(40) 1395.0244 207.2445
623 3.4433 1782(42) 1556.4731 207.1819
624 3.4453 1474(38) 1373.6370 207.1193
625 3.4473 1025(32) 954.5764 207.0567
626 3.4493 649(25) 583.6512 206.9942
627 3.4513 481(22) 390.3245 206.9317
628 3.4533 385(20) 320.2890 206.8692
629 3.4553 315(18) 292.9696 206.8067
630 3.4573 251(16) 273.9515 206.7442
631 3.4593 265(16) 259.1285 206.6818
632 3.4613 244(16) 248.8838 206.6194
633 3.4633 244(16) 241.6726 206.5571
634 3.4653 211(15) 235.9725 206.4947
635 3.4673 219(15) 231.1895 206.4324
636 3.4693 225(15) 227.2113 206.3700
637 3.4713 235(15) 223.9865 206.3078
638 3.4733 219(15) 221.4083 206.2455
639 3.4753 211(15) 219.3438 206.1833
640 3.4773 203(14) 217.6699 206.1211
641 3.4793 207(14) 216.2890 206.0589
642 3.4813 213(15) 215.1296 205.9967
643 3.4833 211(15) 214.1414 205.9346
644 3.4853 215(15) 213.2887 205.8725
645 3.4873 209(14) 212.5451 205.8104
646 3.4893 210(15) 211.8911 205.7483
647 3.4913 214(15) 211.3118 205.6863
648 3.4933 211(15) 210.7949 205.6243
649 3.4953 194(14) 210.3307 205.5623
650 3.4973 217(15) 209.9117 205.5003
651 3.4993 211(15) 209.5311 205.4384
652 3.5013 209(14) 209.1838 205.3764
653 3.5033 212(15) 208.8652 205.3146
654 3.5053 208(14) 208.5717 205.2527
655 3.5073 201(14) 208.3002 205.1909
656 3.5093 202(14) 208.0478 205.1290
657 3.5113 209(14) 207.8125 205.0672
658 3.5133 219(15) 207.5921 205.0055
659 3.5153 207(14) 207.3851 204.9437
660 3.5173 199(14) 207.1900 204.8820
661 3.5193 206(14) 207.0056 204.8203
662 3.5213 211(15) 206.8307 204.7586
663 3.5233 216(15) 206.6643 204.6969
664 3.5253 209(14) 206.5057 204.6353
665 3.5273 210(14) 206.3542 204.5737
666 3.5293 208(14) 206.2089 204.5121
667 3.5313 211(15) 206.0695 204.4506
668 3.5333 207(14) 205.9353 204.3890
669 3.5353 205(14) 205.8059 204.3275
670 3.5373 206(14) 204.2660 204.2660
671 3.5393 211(15) 204.2045 204.2045
672 3.5413 211(15) 204.1431 204.1431
673 3.5433 199(14) 204.0817 204.0817
674 3.5453 194(14) 204.0203 204.0203
675 3.5473 210(14) 203.9589 203.9589
676 3.5493 211(15) 203.8976 203.8976
677 3.5513 209(14) 203.8363 203.8363
678 3.5533 204(14) 203.7749 203.7749
679 3.5553 196(14) 203.7137 203.7137
680 3.5573 202(14) 203.6524 203.6524
681 3.5593 201(14) 203.5912 203.5912
682 3.5613 213(15) 203.5300 203.5300
683 3.5633 212(15) 203.4688 203.4688
684 3.5653 209(14) 203.4077 203.4077
685 3.5673 208(14) 203.3465 203.3465
686 3.5693 206(14) 203.2854 203.2854
687 3.5713 197(14) 203.2243 203.2243
688 3.5733 200(14) 203.1633 203.1633
689 3.5753 208(14) 203.1022 203.1022
690 3.5773 195(14) 203.0412 203.0412
691 3.5793 201(14) 202.9802 202.9802
692 3.5813 204(14) 202.9193 202.9193
693 3.5833 211(15) 202.8583 202.8583
694 3.5853 217(15) 202.7974 202.7974
695 3.5873 207(14) 202.7365 202.7365
696 3.5893 208(14) 202.6756 202.6756
697 3.5913 193(14) 202.6148 202.6148
698 3.5933 215(15) 202.5540 202.5540
699 3.5953 205(14) 202.4931 202.4931
700 3.5973 195(14) 202.4324 202.4324
701 3.5993 201(14) 202.3716 202.3716
702 3.6013 203(14) 202.3109 202.3109
703 3.6033 187(14) 202.2502 202.2502
704 3.6053 201(14) 202.1895 202.1895
705 3.6073 197(14) 202.1288 202.1288
706 3.6093 191(14) 202.0682 202.0682
707 3.6113 192(14) 202.0076 202.0076
708 3.6133 203(14) 201.9469 201.9469
709 3.6153 191(14) 201.8864 201.8864
710 3.6173 207(14) 201.8258 201.8258
711 3.6193 201(14) 201.7653 201.7653
712 3.6213 198(14) 201.7048 201.7048
713 3.6233 211(15) 201.6443 201.6443
714 3.6253 206(14) 201.5839 201.5839
715 3.6273 188(14) 201.5234 201.5234
716 3.6293 192(14) 201.4630 201.4630
717 3.6313 206(14) 201.4027 201.4027
718 3.6333 208(14) 201.3423 201.3423
719 3.6353 216(15) 201.2820 201.2820
720 3.6373 210(14) 201.2216 201.2216
721 3.6393 206(14) 201.1613 201.1613
722 3.6413 192(14) 201.1011 201.1011
723 3.6433 202(14) 201.0408 201.0408
724 3.6453 200(14) 200.9806 200.9806
725 3.6473 202(14) 200.9204 200.9204
726 3.6493 205(14) 200.8602 200.8602
727 3.6513 187(14) 200.8001 200.8001
728 3.6533 198(14) 200.7399 200.7399
729 3.6553 216(15) 200.6798 200.6798
730 3.6573 198(14) 200.6198 200.6198
731 3.6593 196(14) 200.5597 200.5597
732 3.6613 201(14) 200.4996 200.4996
733 3.6633 209(14) 200.4396 200.4396
734 3.6653 198(14) 200.3797 200.3797
735 3.6673 199(14) 200.3197 200.3197
736 3.6693 214(15) 200.2598 200.2598
737 3.6713 194(14) 200.1998 200.1998
738 3.6733 196(14) 200.1399 200.1399
739 3.6753 196(14) 200.0800 200.0800
740 3.6773 199(14) 200.0202 200.0202
741 3.6793 197(14) 199.9603 199.9603
742 3.6813 192(14) 199.9005 199.9005
743 3.6833 200(14) 199.8408 199.8408
744 3.6853 213(15) 199.7810 199.7810
745 3.6873 197(14) 199.7212 199.7212
746 3.6893 194(14) 199.6615 199.6615
747 3.6913 199(14) 199.6018 199.6018
748 3.6933 208(14) 199.5421 199.5421
749 3.6953 194(14) 199.4825 199.4825
750 3.6973 190(14) 199.4229 199.4229
751 3.6993 187(14) 199.3633 199.3633
752 3.7013 191(14) 199.3037 199.3037
753 3.7033 186(14) 199.2441 199.2441
754 3.7053 197(14) 199.1846 199.1846
755 3.7073 206(14) 199.1251 199.1251
756 3.7093 204(14) 199.0656 199.0656
757 3.7113 192(14) 199.0061 199.0061
758 3.7133 193(14) 198.9467 198.9467
759 3.7153 193(14) 198.8873 198.8873
760 3.7173 190(14) 198.8279 198.8279
761 3.7193 202(14) 198.7685 198.7685
762 3.7213 191(14) 198.7091 198.7091
763 3.7233 199(14) 198.6498 198.6498
764 3.7253 196(14) 198.5905 198.5905
765 3.7273 194(14) 198.5312 198.5312
766 3.7293 206(14) 198.4720 198.4720
767 3.7313 193(14) 198.4127 198.4127
768 3.7333 190(14) 198.3535 198.3535
769 3.7353 199(14) 198.2943 198.2943
770 3.7373 195(14) 198.2351 198.2351
771 3.7393 198(14) 198.1759 198.1759
772 3.7413 189(14) 198.1168 198.1168
773 3.7433 192(14) 198.0577 198.0577
774 3.7453 190(14) 197.9986 197.9986
775 3.7473 187(14) 197.9396 197.9396
776 3.7493 195(14) 197.8806 197.8806
777 3.7513 200(14) 197.8215 197.8215
778 3.7533 204(14) 197.7625 197.7625
779 3.7553 202(14) 197.7036 197.7036
780 3.7573 200(14) 197.6446 197.6446
781 3.7593 197(14) 197.5857 197.5857
782 3.7613 197(14) 197.5268 197.5268
783 3.7633 180(13) 197.4679 197.4679
784 3.7653 193(14) 197.4090 197.4090
785 3.7673 185(14) 197.3502 197.3502
786 3.7693 192(14) 197.2914 197.2914
787 3.7713 196(14) 197.2326 197.2326
788 3.7733 188(14) 197.1738 197.1738
789 3.7753 200(14) 197.1151 197.1151
790 3.7773 195(14) 197.0564 197.0564
791 3.7793 191(14) 196.9977 196.9977
792 3.7813 184(14) 196.9390 196.9390
793 3.7833 206(14) 196.8803 196.8803
794 3.7853 199(14) 196.8217 196.8217
795 3.7873 198(14) 196.7631 196.7631
796 3.7893 190(14) 196.7045 196.7045
797 3.7913 197(14) 196.6459 196.6459
798 3.7933 187(14) 196.5874 196.5874
799 3.7953 197(14) 196.5288 196.5288
800 3.7973 197(14) 196.4703 196.4703
801 3.7993 194(14) 196.4118 196.4118
802 3.8013 209(14) 196.3534 196.3534
803 3.8033 191(14) 196.2950 196.2950
804 3.8053 200(14) 196.2365 196.2365
805 3.8073 196(14) 196.1781 196.1781
806 3.8093 192(14) 196.1198 196.1198
807 3.8113 194(14) 196.0614 196.0614
808 3.8133 201(14) 196.0031 196.0031
809 3.8153 196(14) 195.9448 195.9448
810 3.8173 188(14) 195.8865 195.8865
811 3.8193 191(14) 195.8282 195.8282
812 3.8213 189(14) 195.7700 195.7700
813 3.8233 194(14) 195.7118 195.7118
814 3.8253 192(14) 195.6536 195.6536
815 3.8273 195(14) 195.5954 195.5954
816 3.8293 186(14) 195.5373 195.5373
817 3.8313 195(14) 195.4792 195.4792
818 3.8333 204(14) 195.4211 195.4211
819 3.8353 192(14) 195.3630 195.3630
820 3.8373 192(14) 195.3049 195.3049
821 3.8393 202(14) 195.2469 195.2469
822 3.8413 198(14) 195.1889 195.1889
823 3.8433 193(14) 195.1309 195.1309
824 3.8453 193(14) 195.0729 195.0729
825 3.8473 185(14) 195.0149 195.0149
826 3.8493 192(14) 194.9570 194.9570
827 3.8513 188(14) 194.8991 194.8991
828 3.8533 184(14) 194.8412 194.8412
829 3.8553 199(14) 194.7834 194.7834
830 3.8573 192(14) 194.7255 194.7255
831 3.8593 198(14) 194.6677 194.6677
832 3.8613 188(14) 194.6099 194.6099
833 3.8633 190(14) 194.5521 194.5521
834 3.8653 186(14) 194.4944 194.4944
835 3.8673 193(14) 194.4366 194.4366
836 3.8693 190(14) 194.3789 194.3789
837 3.8713 194(14) 194.3212 194.3212
838 3.8733 197(14) 194.2635 194.2635
839 3.8753 195(14) 194.2059 194.2059
840 3.8773 190(14) 194.1483 194.1483
841 3.8793 180(13) 194.0907 194.0907
842 3.8813 192(14) 194.0331 194.0331
843 3.8833 188(14) 193.9755 193.9755
844 3.8853 196(14) 193.9180 193.9180
845 3.8873 195(14) 193.8605 193.8605
846 3.8893 187(14) 193.8030 193.8030
847 3.8913 192(14) 193.7455 193.7455
848 3.8933 182(13) 193.6880 193.6880
849 3.8953 198(14) 193.6306 193.6306
850 3.8973 196(14) 193.5732 193.5732
851 3.8993 189(14) 193.5158 193.5158
852 3.9013 191(14) 193.4585 193.4585
853 3.9033 183(14) 193.4011 193.4011
854 3.9053 184(14) 193.3438 193.3438
855 3.9073 195(14) 193.2865 193.2865
856 3.9093 183(14) 193.2292 193.2292
857 3.9113 183(14) 193.1720 193.1720
858 3.9133 191(14) 193.1147 193.1147
859 3.9153 190(14) 193.0575 193.0575
860 3.9173 189(14) 193.0003 193.0003
861 3.9193 194(14) 192.9431 192.9431
862 3.9213 188(14) 192.8860 192.8860
863 3.9233 185(14) 192.8288 192.8288
864 3.9253 184(14) 192.7717 192.7717
865 3.9273 195(14) 192.7147 192.7147
866 3.9293 188(14) 192.6576 192.6576
867 3.9313 197(14) 192.6006 192.6006
868 3.9333 189(14) 192.5435 192.5435
869 3.9353 193(14) 192.4865 192.4865
870 3.9373 188(14) 192.4296 192.4296
871 3.9393 187(14) 192.3726 192.3726
872 3.9413 188(14) 192.3157 192.3157
873 3.9433 198(14) 192.2587 192.2587
874 3.9453 189(14) 192.2018 192.2018
875 3.9473 200(14) 192.1450 192.1450
876 3.9493 196(14) 192.0881 192.0881
877 3.9513 186(14) 192.0313 192.0313
878 3.9533 179(13) 191.9745 191.9745
879 3.9553 203(14) 191.9177 191.9177
880 3.9573 193(14) 191.8609 191.8609
881 3.9593 183(14) 191.8042 191.8042
882 3.9613 184(14) 191.7475 191.7475
883 3.9633 191(14) 191.6908 191.6908
884 3.9653 182(13) 191.6341 191.6341
885 3.9673 186(14) 191.5774 191.5774
886 3.9693 181(13) 191.5208 191.5208
887 3.9713 195(14) 191.4642 191.4642
888 3.9733 180(13) 191.4076 191.4076
889 3.9753 195(14) 191.3510 191.3510
890 3.9773 189(14) 191.2944 191.2944
891 3.9793 185(14) 191.2379 191.2379
892 3.9813 184(14) 191.1814 191.1814
893 3.9833 181(13) 191.1249 191.1249
894 3.9853 185(14) 191.0684 191.0684
895 3.9873 182(13) 191.0120 191.0120
896 3.9893 194(14) 190.9556 190.9556
897 3.9913 178(13) 190.8992 190.8992
898 3.9933 177(13) 190.8427 190.8427
899 3.9953 187(14) 190.7864 190.7864
900 3.9973 188(14) 190.7300 190.7300
901 3.9993 193(14) 190.6737 190.6737
902 4.0013 189(14) 190.6174 190.6174
903 4.0033 188(14) 190.5611 190.5611
904 4.0053 193(14) 190.5049 190.5049
905 4.0073 189(14) 190.4486 190.4486
906 4.0093 187(14) 190.3924 190.3924
907 4.0113 180(13) 190.3362 190.3362
908 4.0133 187(14) 190.2801 190.2801
909 4.0153 187(14) 190.2239 190.2239
910 4.0173 197(14) 190.1677 190.1677
911 4.0193 183(14) 190.1117 190.1117
912 4.0213 191(14) 190.0555 190.0555
913 4.0233 197(14) 189.9995 189.9995
914 4.0253 185(14) 189.9434 189.9434
915 4.0273 179(13) 189.8874 189.8874
916 4.0293 189(14) 189.8314 189.8314
917 4.0313 193(14) 189.7754 189.7754
918 4.0333 185(14) 189.7194 189.7194
919 4.0353 189(14) 189.6635 189.6635
920 4.0373 183(14) 189.6076 189.6076
921 4.0393 188(14) 189.5517 189.5517
922 4.0413 191(14) 189.4958 189.4958
923 4.0433 196(14) 189.4399 189.4399
924 4.0453 177(13) 189.3841 189.3841
925 4.0473 183(14) 189.3282 189.3282
926 4.0493 186(14) 189.2725 189.2725
927 4.0513 192(14) 189.2167 189.2167
928 4.0533 187(14) 189.1609 189.1609
929 4.0553 194(14) 189.1052 189.1052
930 4.0573 183(14) 189.0495 189.0495
931 4.0593 184(14) 188.9937 188.9937
932 4.0613 175(13) 188.9381 188.9381
933 4.0633 188(14) 188.8824 188.8824
934 4.0653 189(14) 188.8268 188.8268
935 4.0673 184(14) 188.7712 188.7712
936 4.0693 187(14) 188.7156 188.7156
937 4.0713 186(14) 188.6600 188.6600
938 4.0733 185(14) 188.6044 188.6044
939 4.0753 191(14) 188.5489 188.5489
940 4.0773 183(14) 188.4934 188.4934
941 4.0793 196(14) 188.4379 188.4379
942 4.0813 195(14) 188.3824 188.3824
943 4.0833 195(14) 188.3270 188.3270
944 4.0853 188(14) 188.2716 188.2716
945 4.0873 189(14) 188.2161 188.2161
946 4.0893 186(14) 188.1608 188.1608
947 4.0913 184(14) 188.1054 188.1054
948 4.0933 191(14) 188.0501 188.0501
949 4.0953 185(14) 187.9947 187.9947
950 4.0973 193(14) 187.9394 187.9394
951 4.0993 199(14) 187.8841 187.8841
952 4.1013 184(14) 187.8289 187.8289
953 4.1033 195(14) 187.7736 187.7736
954 4.1053 178(13) 187.7184 187.7184
955 4.1073 180(13) 187.6632 187.6632
956 4.1093 189(14) 187.6080 187.6080
957 4.1113 191(14) 187.5529 187.5529
958 4.1133 194(14) 187.4977 187.4977
959 4.1153 190(14) 187.4426 187.4426
960 4.1173 183(14) 187.3875 187.3875
961 4.1193 181(13) 187.3324 187.3324
962 4.1213 186(14) 187.2774 187.2774
963 4.1233 189(14) 187.2223 187.2223
964 4.1253 189(14) 187.1673 187.1673
965 4.1273 200(14) 187.1123 187.1123
966 4.1293 191(14) 187.0573 187.0573
967 4.1313 193(14) 187.0023 187.0023
968 4.1333 189(14) 186.9474 186.9474
969 4.1353 196(14) 186.8925 186.8925
970 4.1373 195(14) 186.8376 186.8376
971 4.1393 185(14) 186.7827 186.7827
972 4.1413 191(14) 186.7278 186.7278
973 4.1433 196(14) 186.6730 186.6730
974 4.1453 195(14) 186.6182 186.6182
975 4.1473 180(13) 186.5634 186.5634
976 4.1493 187(14) 186.5086 186.5086
977 4.1513 185(14) 186.4538 186.4538
978 4.1533 186(14) 186.3991 186.3991
979 4.1553 187(14) 186.3444 186.3444
980 4.1573 184(14) 186.2897 186.2897
981 4.1593 184(14) 186.2350 186.2350
982 4.1613 186(14) 186.1804 186.1804
983 4.1633 198(14) 186.1257 186.1257
984 4.1653 192(14) 186.0711 186.0711
985 4.1673 196(14) 186.0165 186.0165
986 4.1693 183(14) 185.9619 185.9619
987 4.1713 186(14) 185.9074 185.9074
988 4.1733 185(14) 185.8529 185.8529
989 4.1753 190(14) 185.7983 185.7983
990 4.1773 196(14) 185.7438 185.7438
991 4.1793 198(14) 185.6894 185.6894
992 4.1813 190(14) 185.6349 185.6349
993 4.1833 191(14) 185.5805 185.5805
994 4.1853 191(14) 185.5260 185.5260
995 4.1873 188(14) 185.4716 185.4716
996 4.1893 184(14) 185.4173 185.4173
997 4.1913 188(14) 185.3629 185.3629
998 4.1933 187(14) 185.3086 185.3086
999 4.1953 194(14) 185.2543 185.2543
1000 4.1973 197(14) 185.2000 185.2000
1001 4.1993 184(14) 185.1457 185.1457
1002 4.2013 186(14) 185.0914 185.0914
1003 4.2033 192(14) 185.0372 185.0372
1004 4.2053 195(14) 184.9830 184.9830
1005 4.2073 179(13) 184.9288 184.9288
1006 4.2093 193(14) 184.8746 184.8746
1007 4.2113 189(14) 184.8205 184.8205
1008 4.2133 185(14) 184.7663 184.7663
1009 4.2153 190(14) 184.7122 184.7122
1010 4.2173 190(14) 184.6581 184.6581
1011 4.2193 194(14) 184.6040 184.6040
1012 4.2213 183(14) 184.5500 184.5500
1013 4.2233 179(13) 184.4959 184.4959
1014 4.2253 185(14) 184.4605 184.4419
1015 4.2273 193(14) 184.4073 184.3879
1016 4.2293 187(14) 184.3542 184.3339
1017 4.2313 185(14) 184.3012 184.2800
1018 4.2333 183(14) 184.2483 184.2260
1019 4.2353 192(14) 184.1955 184.1721
1020 4.2373 194(14) 184.1427 184.1182
1021 4.2393 183(14) 184.0901 184.0643
1022 4.2413 178(13) 184.0376 184.0105
1023 4.2433 183(14) 183.9852 183.9566
1024 4.2453 185(14) 183.9330 183.9028
1025 4.2473 180(13) 183.8809 183.8490
1026 4.2493 177(13) 183.8290 183.7952
1027 4.2513 182(14) 183.7773 183.7415
1028 4.2533 176(13) 183.7257 183.6877
1029 4.2553 199(14) 183.6745 183.6340
1030 4.2573 177(13) 183.6235 183.5803
1031 4.2593 190(14) 183.5727 183.5266
1032 4.2613 191(14) 183.5224 183.4730
1033 4.2633 191(14) 183.4724 183.4193
1034 4.2653 187(14) 183.4228 183.3657
1035 4.2673 193(14) 183.3737 183.3121
1036 4.2693 190(14) 183.3252 183.2585
1037 4.2713 186(14) 183.2774 183.2050
1038 4.2733 184(14) 183.2304 183.1514
1039 4.2753 195(14) 183.1843 183.0979
1040 4.2773 188(14) 183.1393 183.0444
1041 4.2793 190(14) 183.0957 182.9909
1042 4.2813 198(14) 183.0536 182.9374
1043 4.2833 179(13) 183.0134 182.8840
1044 4.2853 188(14) 182.9755 182.8305
1045 4.2873 185(14) 182.9403 182.7771
1046 4.2893 181(13) 182.9084 182.7237
1047 4.2913 178(13) 182.8807 182.6704
1048 4.2933 174(13) 182.8588 182.6170
1049 4.2953 180(13) 182.8462 182.5637
1050 4.2973 176(13) 182.8497 182.5104
1051 4.2993 182(13) 182.8853 182.4571
1052 4.3013 188(14) 182.9892 182.4038
1053 4.3033 193(14) 183.2487 182.3506
1054 4.3053 187(14) 183.8605 182.2973
1055 4.3073 190(14) 185.1867 182.2441
1056 4.3093 191(14) 187.6677 182.1909
1057 4.3113 177(13) 191.3882 182.1377
1058 4.3133 190(14) 195.4590 182.0846
1059 4.3153 187(14) 197.9500 182.0314
1060 4.3173 192(14) 197.0502 181.9783
1061 4.3193 197(14) 193.0721 181.9252
1062 4.3213 185(14) 188.6214 181.8721
1063 4.3233 174(13) 185.6159 181.8191
1064 4.3253 182(13) 184.0573 181.7660
1065 4.3273 181(13) 183.2509 181.7130
1066 4.3293 180(13) 182.7436 181.6600
1067 4.3313 186(14) 182.3927 181.6070
1068 4.3333 170(13) 182.1537 181.5541
1069 4.3353 177(13) 181.9844 181.5011
1070 4.3373 191(14) 181.8502 181.4482
1071 4.3393 192(14) 181.7333 181.3953
1072 4.3413 176(13) 181.6279 181.3424
1073 4.3433 181(13) 181.5323 181.2896
1074 4.3453 177(13) 181.4449 181.2367
1075 4.3473 173(13) 181.3644 181.1839
1076 4.3493 183(14) 181.2892 181.1310
1077 4.3513 185(14) 181.2182 181.0782
1078 4.3533 187(14) 181.1502 181.0255
1079 4.3553 177(13) 181.0847 180.9727
1080 4.3573 173(13) 181.0211 180.9200
1081 4.3593 181(13) 181.0672 180.8673
1082 4.3613 186(14) 181.0111 180.8146
1083 4.3633 182(14) 180.9564 180.7619
1084 4.3653 182(13) 180.9028 180.7093
1085 4.3673 177(13) 180.8504 180.6566
1086 4.3693 178(13) 180.7991 180.6040
1087 4.3713 182(13) 180.7487 180.5514
1088 4.3733 185(14) 180.6993 180.4988
1089 4.3753 191(14) 180.6509 180.4463
1090 4.3773 190(14) 180.6034 180.3937
1091 4.3793 184(14) 180.5569 180.3412
1092 4.3813 180(13) 180.5114 180.2887
1093 4.3833 183(14) 180.4670 180.2362
1094 4.3853 188(14) 180.4237 180.1837
1095 4.3873 171(13) 180.3817 180.1313
1096 4.3893 180(13) 180.3410 180.0788
1097 4.3913 200(14) 180.3017 180.0264
1098 4.3933 189(14) 180.2641 179.9741
1099 4.3953 173(13) 180.2283 179.9217
1100 4.3973 181(13) 180.1945 179.8693
1101 4.3993 187(14) 180.1631 179.8170
1102 4.4013 187(14) 180.1342 179.7647
1103 4.4033 185(14) 180.1084 179.7124
1104 4.4053 193(14) 180.0860 179.6601
1105 4.4073 180(13) 180.0677 179.6078
1106 4.4093 183(14) 180.0542 179.5556
1107 4.4113 180(13) 180.0463 179.5034
1108 4.4133 180(13) 180.0275 179.4512
1109 4.4153 171(13) 180.0348 179.3990
1110 4.4173 171(13) 180.0517 179.3468
1111 4.4193 179(13) 180.0798 179.2947
1112 4.4213 180(13) 180.1215 179.2426
1113 4.4233 198(14) 180.1795 179.1905
1114 4.4253 191(14) 180.2573 179.1384
1115 4.4273 185(14) 180.3605 179.0863
1116 4.4293 179(13) 180.4994 179.0342
1117 4.4313 189(14) 180.6946 178.9822
1118 4.4333 188(14) 180.9896 178.9302
1119 4.4353 187(14) 182.7334 178.8782
1120 4.4373 198(14) 183.6964 178.8262
1121 4.4393 205(14) 185.6076 178.7743
1122 4.4413 192(14) 189.6385 178.7223
1123 4.4433 215(15) 197.9050 178.6704
1124 4.4453 232(15) 212.9169 178.6185
1125 4.4473 240(15) 235.1009 178.5666
1126 4.4493 235(15) 259.3245 178.5148
1127 4.4513 237(15) 274.5710 178.4629
1128 4.4533 234(15) 270.3670 178.4111
1129 4.4553 232(15) 248.0792 178.3593
1130 4.4573 231(15) 222.3364 178.3075
1131 4.4593 213(15) 204.5077 178.2558
1132 4.4613 210(14) 195.1156 178.2040
1133 4.4633 209(14) 190.3475 178.1523
1134 4.4653 217(15) 187.5338 178.1005
1135 4.4673 199(14) 185.7574 178.0488
1136 4.4693 179(13) 184.7169 177.9971
1137 4.4713 177(13) 184.1459 177.9455
1138 4.4733 187(14) 183.8257 177.8939
1139 4.4753 183(14) 183.6433 177.8422
1140 4.4773 194(14) 183.5613 177.7906
1141 4.4793 187(14) 183.5716 177.7391
1142 4.4813 176(13) 183.6717 177.6875
1143 4.4833 186(14) 183.8595 177.6360
1144 4.4853 189(14) 184.1347 177.5844
1145 4.4873 186(14) 184.5000 177.5329
1146 4.4893 184(14) 184.9619 177.4814
1147 4.4913 179(13) 185.5313 177.4299
1148 4.4933 190(14) 186.2234 177.3785
1149 4.4953 192(14) 187.0576 177.3270
1150 4.4973 182(13) 188.0583 177.2756
1151 4.4993 197(14) 189.2565 177.2242
1152 4.5013 199(14) 190.6951 177.1729
1153 4.5033 190(14) 192.4446 177.1215
1154 4.5053 202(14) 194.6349 177.0702
1155 4.5073 200(14) 197.5331 177.0188
1156 4.5093 210(14) 201.7012 176.9675
1157 4.5113 216(15) 208.3870 176.9162
1158 4.5133 227(15) 220.4966 176.8650
1159 4.5153 255(16) 244.8775 176.8137
1160 4.5173 320(18) 296.2492 176.7625
1161 4.5193 434(21) 399.8562 176.7112
1162 4.5213 624(25) 582.2971 176.6601
1163 4.5233 851(29) 840.9996 176.6089
1164 4.5253 1177(34) 1107.7679 176.5577
1165 4.5273 1413(38) 1254.8000 176.5066
1166 4.5293 1316(36) 1176.2482 176.4554
1167 4.5313 965(31) 910.6813 176.4044
1168 4.5333 634(25) 627.1603 176.3533
1169 4.5353 455(21) 437.1731 176.3022
1170 4.5373 369(19) 336.7101 176.2511
1171 4.5393 302(17) 283.6929 176.2001
1172 4.5413 250(16) 251.1891 176.1491
1173 4.5433 237(15) 230.1661 176.0981
1174 4.5453 219(15) 217.1900 176.0471
1175 4.5473 208(14) 209.1339 175.9962
1176 4.5493 193(14) 203.5231 175.9452
1177 4.5513 193(14) 199.0301 175.8943
1178 4.5533 179(13) 195.4328 175.8434
1179 4.5553 189(14) 192.4833 175.7925
1180 4.5573 192(14) 190.0896 175.7416
1181 4.5593 184(14) 188.1514 175.6908
1182 4.5613 180(13) 186.5723 175.6399
1183 4.5633 179(13) 185.2690 175.5891
1184 4.5653 179(13) 184.1773 175.5383
1185 4.5673 180(13) 183.2496 175.4876
1186 4.5693 188(14) 182.4513 175.4368
1187 4.5713 175(13) 181.7572 175.3861
1188 4.5733 177(13) 181.1485 175.3353
1189 4.5753 178(13) 180.6105 175.2846
1190 4.5773 187(14) 180.1317 175.2339
1191 4.5793 173(13) 179.7029 175.1833
1192 4.5813 182(13) 181.0199 175.1326
1193 4.5833 176(13) 180.7434 175.0820
1194 4.5853 170(13) 180.5031 175.0314
1195 4.5873 171(13) 180.2956 174.9808
1196 4.5893 179(13) 180.1176 174.9302
1197 4.5913 175(13) 179.9668 174.8797
1198 4.5933 190(14) 179.8413 174.8291
1199 4.5953 188(14) 179.7396 174.7786
1200 4.5973 174(13) 179.6608 174.7281
1201 4.5993 173(13) 179.6042 174.6776
1202 4.6013 181(13) 179.5695 174.6271
1203 4.6033 179(13) 179.5566 174.5767
1204 4.6053 179(13) 179.5660 174.5262
1205 4.6073 185(14) 179.5983 174.4758
1206 4.6093 181(13) 179.6545 174.4254
1207 4.6113 178(13) 179.7361 174.3750
1208 4.6133 185(14) 179.8448 174.3247
1209 4.6153 177(13) 179.9831 174.2743
1210 4.6173 186(14) 180.1541 174.2240
1211 4.6193 190(14) 180.3618 174.1737
1212 4.6213 198(14) 180.6124 174.1234
1213 4.6233 185(14) 180.9150 174.0731
1214 4.6253 186(14) 181.2858 174.0229
1215 4.6273 178(13) 180.5826 173.9726
1216 4.6293 181(13) 181.2635 173.9224
1217 4.6313 197(14) 182.2409 173.8722
1218 4.6333 194(14) 183.7480 173.8220
1219 4.6353 194(14) 186.0569 173.7719
1220 4.6373 192(14) 189.2276 173.7217
1221 4.6393 190(14) 192.7639 173.6716
1222 4.6413 200(14) 195.5779 173.6215
1223 4.6433 195(14) 196.6029 173.5714
1224 4.6453 192(14) 195.9120 173.5213
1225 4.6473 195(14) 194.9869 173.4712
1226 4.6493 191(14) 195.1445 173.4212
1227 4.6513 205(14) 196.6559 173.3712
1228 4.6533 193(14) 199.3826 173.3212
1229 4.6553 191(14) 203.4876 173.2712
1230 4.6573 204(14) 209.8188 173.2212
1231 4.6593 220(15) 220.4825 173.1712
1232 4.6613 232(15) 240.4625 173.1213
1233 4.6633 287(17) 281.2398 173.0714
1234 4.6653 349(19) 366.0906 173.0215
1235 4.6673 481(22) 530.8587 172.9716
1236 4.6693 763(28) 805.2821 172.9217
1237 4.6713 1158(34) 1167.8628 172.8719
1238 4.6733 1649(41) 1506.8359 172.8221
1239 4.6753 1835(43) 1648.8075 172.7723
1240 4.6773 1593(40) 1483.3206 172.7225
1241 4.6793 1104(33) 1106.9448 172.6727
1242 4.6813 711(27) 744.1241 172.6229
1243 4.6833 447(21) 509.9786 172.5732
1244 4.6853 324(18) 384.5855 172.5235
1245 4.6873 280(17) 315.3273 172.4738
1246 4.6893 243(16) 271.9731 172.4241
1247 4.6913 216(15) 244.2517 172.3744
1248 4.6933 208(14) 227.3245 172.3247
1249 4.6953 194(14) 216.7503 172.2751
1250 4.6973 192(14) 209.3204 172.2255
1251 4.6993 193(14) 203.4816 172.1759
1252 4.7013 192(14) 198.6927 172.1263
1253 4.7033 185(14) 194.7689 172.0767
1254 4.7053 182(13) 191.5821 172.0272
1255 4.7073 186(14) 188.9979 171.9777
1256 4.7093 181(13) 186.8882 171.9282
1257 4.7113 174(13) 185.1446 171.8787
1258 4.7133 177(13) 183.6826 171.8292
1259 4.7153 178(13) 182.4405 171.7797
1260 4.7173 181(13) 181.3721 171.7303
1261 4.7193 174(13) 180.4441 171.6808
1262 4.7213 181(13) 179.6310 171.6314
1263 4.7233 176(13) 178.9134 171.5821
1264 4.7253 172(13) 178.2759 171.5327
1265 4.7273 186(14) 177.7061 171.4833
1266 4.7293 170(13) 177.1940 171.4340
1267 4.7313 185(14) 176.7317 171.3847
1268 4.7333 177(13) 176.3121 171.3354
1269 4.7353 168(13) 175.9296 171.2861
1270 4.7373 178(13) 175.5794 171.2368
1271 4.7393 180(13) 175.2574 171.1876
1272 4.7413 179(13) 174.9488 171.1383
1273 4.7433 175(13) 174.6740 171.0891
1274 4.7453 183(14) 174.4187 171.0399
1275 4.7473 177(13) 174.1807 170.9907
1276 4.7493 163(13) 173.9581 170.9416
1277 4.7513 173(13) 173.7492 170.8924
1278 4.7533 181(13) 173.5526 170.8433
1279 4.7553 171(13) 173.3671 170.7942
1280 4.7573 170(13) 173.1918 170.7451
1281 4.7593 178(13) 173.0255 170.6960
1282 4.7613 172(13) 174.6111 170.6469
1283 4.7633 178(13) 174.5340 170.5979
1284 4.7653 161(13) 174.4686 170.5489
1285 4.7673 171(13) 174.4145 170.4999
1286 4.7693 169(13) 174.3717 170.4509
1287 4.7713 178(13) 174.3404 170.4019
1288 4.7733 179(13) 174.3205 170.3529
1289 4.7753 174(13) 172.6788 170.3040
1290 4.7773 167(13) 172.7473 170.2551
1291 4.7793 187(14) 172.8249 170.2062
1292 4.7813 169(13) 172.9122 170.1573
1293 4.7833 173(13) 173.1388 170.1084
1294 4.7853 181(13) 173.2545 170.0596
1295 4.7873 164(13) 173.3839 170.0107
1296 4.7893 172(13) 173.5288 169.9619
1297 4.7913 161(13) 173.6908 169.9131
1298 4.7933 180(13) 173.8721 169.8643
1299 4.7953 186(14) 174.0752 169.8155
1300 4.7973 174(13) 174.3027 169.7668
1301 4.7993 169(13) 174.5580 169.7181
1302 4.8013 177(13) 174.8448 169.6693
1303 4.8033 180(13) 175.1678 169.6207
1304 4.8053 183(14) 175.5324 169.5720
1305 4.8073 178(13) 175.9448 169.5233
1306 4.8093 179(13) 176.4129 169.4747
1307 4.8113 165(13) 176.9457 169.4260
1308 4.8133 191(14) 177.5545 169.3774
1309 4.8153 185(14) 178.2529 169.3288
1310 4.8173 189(14) 179.0574 169.2802
1311 4.8193 184(14) 179.9886 169.2317
1312 4.8213 186(14) 181.0704 169.1831
1313 4.8233 181(13) 182.3315 169.1346
1314 4.8253 178(13) 183.8067 169.0861
1315 4.8273 176(13) 185.5388 169.0376
1316 4.8293 186(14) 187.5850 168.9891
1317 4.8313 179(13) 190.0346 168.9406
1318 4.8333 188(14) 193.0437 168.8922
1319 4.8353 201(14) 196.9190 168.8438
1320 4.8373 197(14) 202.2825 168.7953
1321 4.8393 211(15) 210.4735 168.7470
1322 4.8413 227(15) 224.5183 168.6986
1323 4.8433 248(16) 251.4157 168.6502
1324 4.8453 289(17) 306.4456 168.6019
1325 4.8473 371(19) 417.5209 168.5536
1326 4.8493 528(23) 620.4348 168.5052
1327 4.8513 870(29) 931.4617 168.4570
1328 4.8533 1413(38) 1301.5293 168.4087
1329 4.8553 1813(43) 1596.1378 168.3605
1330 4.8573 1888(43) 1651.7124 168.3122
1331 4.8593 1508(39) 1411.6924 168.2640
1332 4.8613 1000(32) 1024.4082 168.2158
1333 4.8633 644(25) 693.3854 168.1676
1334 4.8653 409(20) 489.1351 168.1194
1335 4.8673 323(18) 379.0563 168.0712
1336 4.8693 272(16) 318.8333 168.0231
1337 4.8713 241(16) 287.6047 167.9750
1338 4.8733 236(15) 279.4955 167.9269
1339 4.8753 242(16) 289.2338 167.8788
1340 4.8773 263(16) 306.2662 167.8307
1341 4.8793 286(17) 315.9543 167.7827
1342 4.8813 279(17) 306.2205 167.7346
1343 4.8833 241(16) 277.7260 167.6866
1344 4.8853 213(15) 244.9603 167.6386
1345 4.8873 197(14) 220.2177 167.5906
1346 4.8893 191(14) 205.0872 167.5426
1347 4.8913 172(13) 196.0421 167.4947
1348 4.8933 188(14) 190.0930 167.4467
1349 4.8953 172(13) 185.9324 167.3988
1350 4.8973 173(13) 183.0165 167.3509
1351 4.8993 162(13) 180.9304 167.3030
1352 4.9013 175(13) 179.3325 167.2551
1353 4.9033 172(13) 178.0195 167.2073
1354 4.9053 181(13) 176.8979 167.1595
1355 4.9073 173(13) 175.9275 167.1116
1356 4.9093 176(13) 175.0851 167.0638
1357 4.9113 171(13) 174.3509 167.0160
1358 4.9133 167(13) 173.7071 166.9683
1359 4.9153 177(13) 173.1382 166.9205
1360 4.9173 164(13) 172.6313 166.8728
1361 4.9193 164(13) 172.1761 166.8251
1362 4.9213 160(13) 171.7644 166.7774
1363 4.9233 167(13) 171.3899 166.7297
1364 4.9253 173(13) 171.0475 166.6820
1365 4.9273 155(12) 170.7328 166.6343
1366 4.9293 170(13) 170.4425 166.5867
1367 4.9313 169(13) 170.1735 166.5391
1368 4.9333 160(13) 169.9234 166.4915
1369 4.9353 166(13) 169.6900 166.4439
1370 4.9373 159(13) 169.4716 166.3963
1371 4.9393 172(13) 169.2664 166.3488
1372 4.9413 164(13) 169.0733 166.3012
1373 4.9433 162(13) 168.8910 166.2537
1374 4.9453 164(13) 168.7184 166.2062
1375 4.9473 177(13) 168.5546 166.1587
1376 4.9493 167(13) 168.3987 166.1112
1377 4.9513 164(13) 168.2501 166.0638
1378 4.9533 175(13) 168.1082 166.0163
1379 4.9553 162(13) 167.9723 165.9689
1380 4.9573 170(13) 167.8420 165.9215
1381 4.9593 163(13) 166.0826 165.8741
1382 4.9613 166(13) 166.0249 165.8268
1383 4.9633 165(13) 165.9679 165.7794
1384 4.9653 168(13) 165.9117 165.7320
1385 4.9673 159(13) 165.8561 165.6847
1386 4.9693 175(13) 165.8011 165.6374
1387 4.9713 176(13) 165.7466 165.5901
1388 4.9733 160(13) 165.6925 165.5428
1389 4.9753 154(12) 165.6390 165.4956
1390 4.9773 161(13) 165.5858 165.4483
1391 4.9793 170(13) 165.5330 165.4011
1392 4.9813 176(13) 165.3539 165.3539
1393 4.9833 170(13) 165.3067 165.3067
1394 4.9853 161(13) 165.2595 165.2595
1395 4.9873 157(13) 165.2124 165.2124
1396 4.9893 165(13) 165.1652 165.1652
1397 4.9913 171(13) 165.1181 165.1181
1398 4.9933 159(13) 165.0710 165.0710
1399 4.9953 165(13) 165.0239 165.0239
1400 4.9973 159(13) 164.9768 164.9768
1401 4.9993 168(13) 164.9297 164.9297
1402 5.0013 167(13) 164.8827 164.8827
1403 5.0033 155(12) 164.8357 164.8357
1404 5.0053 176(13) 164.7886 164.7886
1405 5.0073 161(13) 164.7417 164.7417
1406 5.0093 171(13) 164.6947 164.6947
1407 5.0113 171(13) 164.6477 164.6477
1408 5.0133 164(13) 164.6008 164.6008
1409 5.0153 171(13) 164.5538 164.5538
1410 5.0173 163(13) 164.5069 164.5069
1411 5.0193 171(13) 164.4600 164.4600
1412 5.0213 166(13) 164.4131 164.4131
1413 5.0233 161(13) 164.3663 164.3663
1414 5.0253 172(13) 164.3194 164.3194
1415 5.0273 164(13) 164.2726 164.2726
1416 5.0293 163(13) 164.2258 164.2258
1417 5.0313 160(13) 164.1790 164.1790
1418 5.0333 172(13) 164.1322 164.1322
1419 5.0353 173(13) 164.0854 164.0854
1420 5.0373 172(13) 164.0386 164.0386
1421 5.0393 163(13) 163.9919 163.9919
1422 5.0413 160(13) 163.9452 163.9452
1423 5.0433 167(13) 163.8985 163.8985
1424 5.0453 170(13) 163.8518 163.8518
1425 5.0473 157(13) 163.8051 163.8051
1426 5.0493 155(12) 163.7585 163.7585
1427 5.0513 168(13) 163.7118 163.7118
1428 5.0533 169(13) 163.6652 163.6652
1429 5.0553 170(13) 163.6186 163.6186
1430 5.0573 165(13) 163.5720 163.5720
1431 5.0593 170(13) 163.5254 163.5254
1432 5.0613 175(13) 163.4788 163.4788
1433 5.0633 170(13) 163.4323 163.4323
1434 5.0653 168(13) 163.3858 163.3858
1435 5.0673 166(13) 163.3393 163.3393
1436 5.0693 165(13) 163.2928 163.2928
1437 5.0713 169(13) 165.9742 163.2463
1438 5.0733 159(13) 166.0381 163.1998
1439 5.0753 171(13) 166.1088 163.1534
1440 5.0773 168(13) 166.1870 163.1069
1441 5.0793 173(13) 166.2732 163.0605
1442 5.0813 166(13) 166.3681 163.0141
1443 5.0833 161(13) 166.4726 162.9677
1444 5.0853 147(12) 166.5875 162.9214
1445 5.0873 167(13) 166.7138 162.8750
1446 5.0893 169(13) 166.8526 162.8287
1447 5.0913 157(13) 167.0050 162.7824
1448 5.0933 156(12) 167.1726 162.7361
1449 5.0953 163(13) 167.3568 162.6898
1450 5.0973 166(13) 167.5595 162.6435
1451 5.0993 158(13) 167.7825 162.5972
1452 5.1013 167(13) 168.0282 162.5510
1453 5.1033 168(13) 168.2993 162.5048
1454 5.1053 172(13) 168.5986 162.4586
1455 5.1073 174(13) 168.9298 162.4124
1456 5.1093 162(13) 169.2968 162.3662
1457 5.1113 178(13) 169.7042 162.3200
1458 5.1133 169(13) 170.1574 162.2739
1459 5.1153 154(12) 170.6628 162.2278
1460 5.1173 163(13) 171.2279 162.1817
1461 5.1193 165(13) 171.8616 162.1356
1462 5.1213 169(13) 172.5747 162.0895
1463 5.1233 172(13) 173.3796 162.0434
1464 5.1253 169(13) 174.2918 161.9973
1465 5.1273 182(13) 175.3296 161.9513
1466 5.1293 167(13) 176.5154 161.9053
1467 5.1313 185(14) 177.8765 161.8593
1468 5.1333 182(14) 179.4460 161.8133
1469 5.1353 184(14) 181.2621 161.7673
1470 5.1373 182(13) 183.3726 161.7214
1471 5.1393 187(14) 185.8326 161.6754
1472 5.1413 192(14) 188.7141 161.6295
1473 5.1433 202(14) 192.1178 161.5836
1474 5.1453 212(15) 196.2050 161.5377
1475 5.1473 218(15) 201.2669 161.4918
1476 5.1493 256(16) 207.8593 161.4460
1477 5.1513 296(17) 217.1165 161.4001
1478 5.1533 321(18) 231.4468 161.3543
1479 5.1553 404(20) 256.2511 161.3085
1480 5.1573 539(23) 303.7196 161.2627
1481 5.1593 706(27) 398.8486 161.2169
1482 5.1613 1007(32) 584.7070 161.1711
1483 5.1633 1335(37) 911.8518 161.1254
1484 5.1653 1624(40) 1396.7665 161.0797
1485 5.1673 1907(44) 1961.0822 161.0340
1486 5.1693 2206(47) 2410.0269 160.9882
1487 5.1713 2026(45) 2511.3665 160.9426
1488 5.1733 1729(42) 2176.5913 160.8969
1489 5.1753 1510(39) 1600.7604 160.8512
1490 5.1773 1214(35) 1077.2261 160.8056
1491 5.1793 1026(32) 730.1384 160.7600
1492 5.1813 824(29) 528.3149 160.7144
1493 5.1833 642(25) 408.1681 160.6687
1494 5.1853 488(22) 331.7188 160.6232
1495 5.1873 439(21) 283.2797 160.5776
1496 5.1893 356(19) 253.8307 160.5321
1497 5.1913 289(17) 235.6344 160.4865
1498 5.1933 258(16) 223.1684 160.4410
1499 5.1953 241(16) 213.5868 160.3955
1500 5.1973 225(15) 205.7799 160.3500
1501 5.1993 215(15) 199.3492 160.3046
1502 5.2013 205(14) 194.0813 160.2591
1503 5.2033 186(14) 189.7770 160.2137
1504 5.2053 177(13) 186.2496 160.1682
1505 5.2073 185(14) 183.3323 160.1228
1506 5.2093 178(13) 180.8916 160.0775
1507 5.2113 183(14) 178.8253 160.0321
1508 5.2133 181(13) 177.0572 159.9867
1509 5.2153 182(13) 175.5314 159.9414
1510 5.2173 188(14) 174.2050 159.8960
1511 5.2193 187(14) 173.0461 159.8507
1512 5.2213 184(14) 172.0293 159.8054
1513 5.2233 174(13) 171.1347 159.7601
1514 5.2253 172(13) 170.3467 159.7149
1515 5.2273 187(14) 169.6531 159.6696
1516 5.2293 192(14) 169.0442 159.6244
1517 5.2313 192(14) 168.5138 159.5791
1518 5.2333 179(13) 168.0592 159.5340
1519 5.2353 179(13) 167.6836 159.4888
1520 5.2373 170(13) 167.4015 159.4436
1521 5.2393 177(13) 167.2497 159.3984
1522 5.2413 177(13) 167.3159 159.3533
1523 5.2433 181(13) 167.8023 159.3082
1524 5.2453 174(13) 169.1491 159.2631
1525 5.2473 189(14) 172.1833 159.2180
1526 5.2493 183(14) 178.0834 159.1729
1527 5.2513 201(14) 187.7618 159.1278
1528 5.2533 234(15) 200.5536 159.0827
1529 5.2553 248(16) 213.0848 159.0377
1530 5.2573 249(16) 219.9182 158.9927
1531 5.2593 244(16) 216.7217 158.9477
1532 5.2613 241(16) 204.7523 158.9027
1533 5.2633 208(14) 191.7254 158.8577
1534 5.2653 200(14) 180.9816 158.8128
1535 5.2673 185(14) 174.3092 158.7678
1536 5.2693 176(13) 170.3480 158.7229
1537 5.2713 165(13) 167.8514 158.6780
1538 5.2733 166(13) 166.2169 158.6331
1539 5.2753 164(13) 162.5000 158.5882
1540 5.2773 168(13) 161.9389 158.5433
1541 5.2793 168(13) 161.5882 158.4985
1542 5.2813 164(13) 161.3444 158.4536
1543 5.2833 163(13) 161.1606 158.4088
1544 5.2853 158(13) 161.0196 158.3640
1545 5.2873 160(13) 160.9152 158.3192
1546 5.2893 168(13) 160.8431 158.2745
1547 5.2913 168(13) 160.7994 158.2297
1548 5.2933 164(13) 160.7804 158.1850
1549 5.2953 167(13) 160.7836 158.1402
1550 5.2973 175(13) 160.8070 158.0955
1551 5.2993 172(13) 160.8496 158.0508
1552 5.3013 164(13) 160.9111 158.0061
1553 5.3033 166(13) 160.9920 157.9615
1554 5.3053 165(13) 161.0930 157.9168
1555 5.3073 153(12) 161.2156 157.8722
1556 5.3093 168(13) 161.3618 157.8275
1557 5.3113 169(13) 161.5340 157.7829
1558 5.3133 159(13) 161.7352 157.7383
1559 5.3153 176(13) 161.9695 157.6937
1560 5.3173 163(13) 162.2415 157.6492
1561 5.3193 176(13) 162.5573 157.6046
1562 5.3213 154(12) 162.9236 157.5601
1563 5.3233 165(13) 163.3492 157.5156
1564 5.3253 156(12) 163.8445 157.4711
1565 5.3273 150(12) 164.4221 157.4266
1566 5.3293 167(13) 165.0971 157.3821
1567 5.3313 175(13) 165.8874 157.3377
1568 5.3333 163(13) 166.8151 157.2932
1569 5.3353 164(13) 167.9101 157.2488
1570 5.3373 152(12) 169.2160 157.2044
1571 5.3393 166(13) 170.8075 157.1600
1572 5.3413 167(13) 172.8207 157.1156
1573 5.3433 164(13) 175.5201 157.0712
1574 5.3453 171(13) 179.4473 157.0269
1575 5.3473 181(13) 185.7666 156.9825
1576 5.3493 192(14) 197.0664 156.9382
1577 5.3513 210(14) 218.9532 156.8939
1578 5.3533 232(15) 262.2071 156.8496
1579 5.3553 312(18) 343.1971 156.8054
1580 5.3573 415(20) 477.3737 156.7611
1581 5.3593 632(25) 662.2799 156.7168
1582 5.3613 922(30) 859.4283 156.6726
1583 5.3633 1187(34) 995.1137 156.6284
1584 5.3653 1268(36) 996.3090 156.5842
1585 5.3673 996(32) 853.2428 156.5400
1586 5.3693 659(26) 647.5216 156.4958
1587 5.3713 429(21) 471.5281 156.4517
1588 5.3733 298(17) 355.8891 156.4075
1589 5.3753 255(16) 286.9830 156.3634
1590 5.3773 208(14) 244.6963 156.3193
1591 5.3793 183(14) 217.5181 156.2752
1592 5.3813 177(13) 200.3443 156.2311
1593 5.3833 183(14) 189.8878 156.1871
1594 5.3853 177(13) 183.3761 156.1430
1595 5.3873 180(13) 178.8810 156.0990
1596 5.3893 163(13) 175.4149 156.0549
1597 5.3913 158(13) 172.5827 156.0109
1598 5.3933 169(13) 170.2389 155.9670
1599 5.3953 160(13) 168.3050 155.9230
1600 5.3973 162(13) 166.7119 155.8790
1601 5.3993 163(13) 165.3948 155.8351
1602 5.4013 163(13) 164.2955 155.7911
1603 5.4033 164(13) 163.3674 155.7472
1604 5.4053 157(13) 162.5741 155.7033
1605 5.4073 154(12) 161.8881 155.6594
1606 5.4093 160(13) 161.2890 155.6156
1607 5.4113 149(12) 160.7611 155.5717
1608 5.4133 159(13) 160.2926 155.5278
1609 5.4153 151(12) 159.8742 155.4840
1610 5.4173 147(12) 159.4980 155.4402
1611 5.4193 143(12) 159.1581 155.3964
1612 5.4213 155(12) 158.8494 155.3526
1613 5.4233 154(12) 158.5675 155.3089
1614 5.4253 164(13) 158.3091 155.2651
1615 5.4273 154(12) 158.0712 155.2214
1616 5.4293 156(13) 157.8512 155.1776
1617 5.4313 149(12) 157.6471 155.1339
1618 5.4333 153(12) 157.4570 155.0902
1619 5.4353 158(13) 157.2792 155.0466
1620 5.4373 156(12) 157.1125 155.0029
1621 5.4393 154(12) 156.9557 154.9592
1622 5.4413 163(13) 156.8078 154.9156
1623 5.4433 159(13) 156.6678 154.8720
1624 5.4453 158(13) 156.5350 154.8284
1625 5.4473 151(12) 156.4087 154.7848
1626 5.4493 156(12) 156.2883 154.7412
1627 5.4513 151(12) 156.1732 154.6976
1628 5.4533 153(12) 156.0629 154.6541
1629 5.4553 161(13) 155.9571 154.6106
1630 5.4573 167(13) 155.8553 154.5670
1631 5.4593 156(12) 155.7573 154.5235
1632 5.4613 140(12) 155.6626 154.4801
1633 5.4633 144(12) 155.5711 154.4366
1634 5.4653 164(13) 155.4824 154.3931
1635 5.4673 159(13) 155.3964 154.3497
1636 5.4693 150(12) 155.3129 154.3062
1637 5.4713 157(13) 154.2628 154.2628
1638 5.4733 155(12) 154.2194 154.2194
1639 5.4753 156(12) 154.1760 154.1760
1640 5.4773 160(13) 154.1327 154.1327
1641 5.4793 154(12) 154.0893 154.0893
1642 5.4813 153(12) 154.0460 154.0460
1643 5.4833 162(13) 154.0026 154.0026
1644 5.4853 145(12) 153.9593 153.9593
1645 5.4873 153(12) 153.9160 153.9160
1646 5.4893 159(13) 153.8727 153.8727
1647 5.4913 143(12) 153.8295 153.8295
1648 5.4933 146(12) 153.7862 153.7862
1649 5.4953 150(12) 153.7430 153.7430
1650 5.4973 154(12) 153.6998 153.6998
1651 5.4993 153(12) 153.6566 153.6566
1652 5.5013 151(12) 153.6134 153.6134
1653 5.5033 148(12) 153.5702 153.5702
1654 5.5053 161(13) 153.5270 153.5270
1655 5.5073 152(12) 153.4838 153.4838
1656 5.5093 165(13) 153.4407 153.4407
1657 5.5113 153(12) 153.3976 153.3976
1658 5.5133 164(13) 153.3545 153.3545
1659 5.5153 162(13) 153.3114 153.3114
1660 5.5173 168(13) 153.2683 153.2683
1661 5.5193 154(12) 153.2252 153.2252
1662 5.5213 164(13) 153.1822 153.1822
1663 5.5233 155(12) 153.1391 153.1391
1664 5.5253 158(13) 153.0961 153.0961
1665 5.5273 152(12) 153.0531 153.0531
1666 5.5293 148(12) 153.0101 153.0101
1667 5.5313 149(12) 152.9671 152.9671
1668 5.5333 157(13) 152.9242 152.9242
1669 5.5353 154(12) 152.8812 152.8812
1670 5.5373 167(13) 152.8383 152.8383
1671 5.5393 149(12) 152.7954 152.7954
1672 5.5413 163(13) 152.7525 152.7525
1673 5.5433 156(12) 152.7096 152.7096
1674 5.5453 158(13) 152.6667 152.6667
1675 5.5473 162(13) 152.6238 152.6238
1676 5.5493 151(12) 152.5810 152.5810
1677 5.5513 159(13) 152.5381 152.5381
1678 5.5533 162(13) 152.4953 152.4953
1679 5.5553 150(12) 152.4525 152.4525
1680 5.5573 158(13) 152.4097 152.4097
1681 5.5593 163(13) 152.3669 152.3669
1682 5.5613 156(12) 152.3242 152.3242
1683 5.5633 148(12) 152.2814 152.2814
1684 5.5653 162(13) 152.2387 152.2387
1685 5.5673 156(12) 152.1960 152.1960
1686 5.5693 157(13) 152.1533 152.1533
1687 5.5713 154(12) 152.1106 152.1106
1688 5.5733 154(12) 152.0679 152.0679
1689 5.5753 146(12) 152.0253 152.0253
1690 5.5773 156(13) 151.9826 151.9826
1691 5.5793 158(13) 151.9400 151.9400
1692 5.5813 147(12) 151.8973 151.8973
1693 5.5833 147(12) 151.8547 151.8547
1694 5.5853 155(12) 151.8121 151.8121
1695 5.5873 145(12) 151.7696 151.7696
1696 5.5893 164(13) 151.7270 151.7270
1697 5.5913 155(12) 151.6845 151.6845
1698 5.5933 165(13) 151.8537 151.6419
1699 5.5953 161(13) 151.8193 151.5994
1700 5.5973 164(13) 151.7854 151.5569
1701 5.5993 166(13) 151.7521 151.5144
1702 5.6013 153(12) 151.7193 151.4719
1703 5.6033 164(13) 151.6872 151.4295
1704 5.6053 151(12) 151.7526 151.3870
1705 5.6073 169(13) 151.7256 151.3446
1706 5.6093 162(13) 151.6996 151.3022
1707 5.6113 177(13) 151.6747 151.2598
1708 5.6133 159(13) 151.6510 151.2174
1709 5.6153 159(13) 151.6286 151.1750
1710 5.6173 153(12) 151.6076 151.1326
1711 5.6193 154(12) 151.5882 151.0903
1712 5.6213 158(13) 151.5706 151.0479
1713 5.6233 155(12) 151.5548 151.0056
1714 5.6253 158(13) 151.5411 150.9633
1715 5.6273 160(13) 151.5297 150.9210
1716 5.6293 155(12) 151.5209 150.8788
1717 5.6313 160(13) 151.5150 150.8365
1718 5.6333 155(12) 151.5123 150.7943
1719 5.6353 148(12) 151.5131 150.7520
1720 5.6373 146(12) 151.5179 150.7098
1721 5.6393 165(13) 151.5273 150.6676
1722 5.6413 161(13) 151.5418 150.6254
1723 5.6433 153(12) 151.5621 150.5832
1724 5.6453 156(12) 151.5891 150.5410
1725 5.6473 146(12) 151.6236 150.4989
1726 5.6493 148(12) 151.6670 150.4568
1727 5.6513 147(12) 151.7205 150.4146
1728 5.6533 151(12) 151.7858 150.3725
1729 5.6553 154(12) 151.8648 150.3304
1730 5.6573 142(12) 151.9599 150.2884
1731 5.6593 153(12) 152.0740 150.2463
1732 5.6613 136(12) 152.2103 150.2042
1733 5.6633 155(12) 152.3728 150.1622
1734 5.6653 169(13) 152.5664 150.1202
1735 5.6673 159(13) 152.7974 150.0782
1736 5.6693 160(13) 153.0749 150.0362
1737 5.6713 153(12) 153.4133 149.9942
1738 5.6733 146(12) 153.8372 149.9522
1739 5.6753 151(12) 154.3919 149.9103
1740 5.6773 151(12) 155.1655 149.8683
1741 5.6793 146(12) 156.3391 149.8264
1742 5.6813 153(12) 158.3024 149.7845
1743 5.6833 161(13) 161.8855 149.7426
1744 5.6853 162(13) 168.7159 149.7007
1745 5.6873 173(13) 181.4729 149.6588
1746 5.6893 178(13) 203.3360 149.6170
1747 5.6913 210(14) 235.8430 149.5751
1748 5.6933 254(16) 275.6190 149.5333
1749 5.6953 308(18) 312.5936 149.4915
1750 5.6973 359(19) 332.9111 149.4497
1751 5.6993 339(18) 327.3980 149.4079
1752 5.7013 289(17) 302.0010 149.3661
1753 5.7033 266(16) 275.3578 149.3244
1754 5.7053 244(16) 260.7096 149.2826
1755 5.7073 249(16) 257.2010 149.2409
1756 5.7093 259(16) 255.5762 149.1992
1757 5.7113 246(16) 246.7422 149.1575
1758 5.7133 219(15) 228.4270 149.1158
1759 5.7153 202(14) 206.5437 149.0741
1760 5.7173 181(13) 188.1390 149.0325
1761 5.7193 172(13) 175.5309 148.9908
1762 5.7213 151(12) 167.5307 148.9492
1763 5.7233 167(13) 162.3442 148.9076
1764 5.7253 159(13) 158.8441 148.8660
1765 5.7273 155(12) 156.4828 148.8244
1766 5.7293 152(12) 154.9133 148.7828
1767 5.7313 148(12) 153.8484 148.7412
1768 5.7333 156(13) 153.0734 148.6997
1769 5.7353 150(12) 152.4624 148.6582
1770 5.7373 147(12) 151.9547 148.6166
1771 5.7393 145(12) 151.5235 148.5751
1772 5.7413 143(12) 151.1543 148.5336
1773 5.7433 154(12) 150.8365 148.4921
1774 5.7453 153(12) 150.5612 148.4507
1775 5.7473 145(12) 150.3204 148.4092
1776 5.7493 148(12) 150.1077 148.3678
1777 5.7513 151(12) 149.9178 148.3264
1778 5.7533 146(12) 149.7468 148.2849
1779 5.7553 152(12) 149.5912 148.2435
1780 5.7573 147(12) 149.4488 148.2022
1781 5.7593 143(12) 149.3175 148.1608
1782 5.7613 144(12) 149.1957 148.1194
1783 5.7633 144(12) 149.0821 148.0781
1784 5.7653 149(12) 148.9756 148.0368
1785 5.7673 142(12) 148.8752 147.9955
1786 5.7693 148(12) 148.7803 147.9541
1787 5.7713 149(12) 148.6902 147.9129
1788 5.7733 153(12) 148.6044 147.8716
1789 5.7753 164(13) 148.5223 147.8303
1790 5.7773 149(12) 148.4435 147.7891
1791 5.7793 147(12) 148.3678 147.7479
1792 5.7813 136(12) 148.2947 147.7066
1793 5.7833 149(12) 148.2240 147.6654
1794 5.7853 151(12) 148.1556 147.6243
1795 5.7873 154(12) 148.0891 147.5831
1796 5.7893 152(12) 148.0243 147.5419
1797 5.7913 141(12) 147.9612 147.5007
1798 5.7933 153(12) 147.8996 147.4596
1799 5.7953 161(13) 147.8394 147.4185
1800 5.7973 140(12) 147.7804 147.3774
1801 5.7993 140(12) 147.7225 147.3363
1802 5.8013 139(12) 147.6656 147.2952
1803 5.8033 146(12) 147.6098 147.2541
1804 5.8053 139(12) 147.5548 147.2131
1805 5.8073 147(12) 147.5006 147.1720
1806 5.8093 136(12) 147.2484 147.1310
1807 5.8113 146(12) 147.2027 147.0900
1808 5.8133 138(12) 147.1573 147.0490
1809 5.8153 143(12) 147.1122 147.0080
1810 5.8173 146(12) 147.0673 146.9671
1811 5.8193 145(12) 147.0226 146.9261
1812 5.8213 150(12) 146.8851 146.8851
1813 5.8233 137(12) 146.8442 146.8442
1814 5.8253 146(12) 146.8033 146.8033
1815 5.8273 141(12) 146.7624 146.7624
1816 5.8293 152(12) 146.7215 146.7215
1817 5.8313 159(13) 146.6806 146.6806
1818 5.8333 161(13) 146.6398 146.6398
1819 5.8353 146(12) 146.5989 146.5989
1820 5.8373 140(12) 146.5581 146.5581
1821 5.8393 145(12) 146.5173 146.5173
1822 5.8413 152(12) 147.0508 146.4764
1823 5.8433 143(12) 147.0315 146.4356
1824 5.8453 147(12) 147.0135 146.3949
1825 5.8473 145(12) 146.9968 146.3541
1826 5.8493 147(12) 146.9815 146.3133
1827 5.8513 158(13) 146.9678 146.2726
1828 5.8533 134(12) 146.9558 146.2319
1829 5.8553 139(12) 146.9456 146.1912
1830 5.8573 148(12) 146.9374 146.1505
1831 5.8593 149(12) 146.9314 146.1098
1832 5.8613 152(12) 146.9276 146.0691
1833 5.8633 149(12) 146.9265 146.0284
1834 5.8653 147(12) 146.9281 145.9878
1835 5.8673 141(12) 146.9328 145.9472
1836 5.8693 153(12) 146.9409 145.9066
1837 5.8713 151(12) 146.9527 145.8659
1838 5.8733 145(12) 146.9686 145.8253
1839 5.8753 139(12) 146.9890 145.7848
1840 5.8773 149(12) 147.0143 145.7442
1841 5.8793 152(12) 147.0453 145.7037
1842 5.8813 150(12) 147.0825 145.6631
1843 5.8833 151(12) 147.1266 145.6226
1844 5.8853 148(12) 147.1785 145.5821
1845 5.8873 154(12) 147.2391 145.5416
1846 5.8893 153(12) 147.3097 145.5011
1847 5.8913 155(12) 147.3914 145.4606
1848 5.8933 150(12) 147.4860 145.4202
1849 5.8953 143(12) 147.5951 145.3797
1850 5.8973 151(12) 147.7210 145.3393
1851 5.8993 152(12) 147.8663 145.2988
1852 5.9013 147(12) 148.0339 145.2585
1853 5.9033 138(12) 148.2276 145.2181
1854 5.9053 149(12) 148.4517 145.1777
1855 5.9073 140(12) 148.7114 145.1373
1856 5.9093 143(12) 149.0130 145.0970
1857 5.9113 151(12) 149.3636 145.0566
1858 5.9133 152(12) 149.7721 145.0163
1859 5.9153 149(12) 150.2491 144.9760
1860 5.9173 148(12) 150.8086 144.9357
1861 5.9193 160(13) 151.4706 144.8954
1862 5.9213 150(12) 152.2671 144.8552
1863 5.9233 159(13) 153.2523 144.8149
1864 5.9253 169(13) 154.5246 144.7746
1865 5.9273 167(13) 156.2735 144.7344
1866 5.9293 180(13) 158.8791 144.6942
1867 5.9313 181(13) 163.1428 144.6540
1868 5.9333 201(14) 170.7514 144.6138
1869 5.9353 238(15) 185.0437 144.5736
1870 5.9373 270(16) 211.7639 144.5335
1871 5.9393 318(18) 258.5648 144.4933
1872 5.9413 409(20) 331.4014 144.4532
1873 5.9433 490(22) 427.4819 144.4130
1874 5.9453 574(24) 528.6765 144.3729
1875 5.9473 590(24) 602.6764 144.3329
1876 5.9493 560(24) 616.1407 144.2928
1877 5.9513 554(24) 559.6047 144.2527
1878 5.9533 480(22) 459.9454 144.2126
1879 5.9553 402(20) 361.9420 144.1726
1880 5.9573 372(19) 288.7612 144.1326
1881 5.9593 309(18) 240.7438 144.0925
1882 5.9613 283(17) 209.9789 144.0526
1883 5.9633 225(15) 189.8441 144.0125
1884 5.9653 211(15) 176.7196 143.9725
1885 5.9673 184(14) 168.4762 143.9326
1886 5.9693 182(13) 163.4135 143.8926
1887 5.9713 175(13) 160.1802 143.8527
1888 5.9733 168(13) 157.9043 143.8128
1889 5.9753 160(13) 156.1417 143.7729
1890 5.9773 164(13) 154.7066 143.7330
1891 5.9793 150(12) 153.5231 143.6931
1892 5.9813 160(13) 152.5510 143.6532
1893 5.9833 158(13) 151.7571 143.6134
1894 5.9853 148(12) 151.1112 143.5735
1895 5.9873 154(12) 150.5866 143.5337
1896 5.9893 147(12) 150.1611 143.4939
1897 5.9913 141(12) 149.8176 143.4540
1898 5.9933 153(12) 149.5431 143.4142
1899 5.9953 144(12) 149.3279 143.3745
1900 5.9973 152(12) 149.1650 143.3347
1901 5.9993 162(13) 149.0496 143.2950
1902 6.0013 138(12) 148.9783 143.2552
1903 6.0033 145(12) 148.9492 143.2155
1904 6.0053 146(12) 148.9615 143.1758
1905 6.0073 153(12) 152.1532 143.1361
1906 6.0093 146(12) 152.3638 143.0964
1907 6.0113 157(13) 152.6255 143.0567
1908 6.0133 148(12) 152.9420 143.0170
1909 6.0153 146(12) 153.3184 142.9774
1910 6.0173 147(12) 153.7606 142.9378
1911 6.0193 151(12) 154.2767 142.8981
1912 6.0213 142(12) 154.8762 142.8585
1913 6.0233 147(12) 155.5704 142.8189
1914 6.0253 142(12) 156.3734 142.7793
1915 6.0273 148(12) 157.3020 142.7398
1916 6.0293 160(13) 158.3781 142.7002
1917 6.0313 154(12) 159.6313 142.6607
1918 6.0333 139(12) 161.1059 142.6211
1919 6.0353 160(13) 162.8761 142.5816
1920 6.0373 167(13) 165.0707 142.5421
1921 6.0393 165(13) 167.9283 142.5026
1922 6.0413 186(14) 171.9155 142.4632
1923 6.0433 183(14) 177.9849 142.4237
1924 6.0453 193(14) 188.1399 142.3842
1925 6.0473 224(15) 206.4417 142.3448
1926 6.0493 261(16) 240.3669 142.3054
1927 6.0513 319(18) 301.3062 142.2660
1928 6.0533 403(20) 401.6077 142.2265
1929 6.0553 598(24) 545.8233 142.1872
1930 6.0573 727(27) 718.3997 142.1478
1931 6.0593 814(29) 877.6451 142.1084
1932 6.0613 828(29) 966.0068 142.0691
1933 6.0633 809(28) 938.7661 142.0297
1934 6.0653 701(26) 806.0359 141.9904
1935 6.0673 587(24) 632.4656 141.9511
1936 6.0693 474(22) 481.2511 141.9118
1937 6.0713 387(20) 374.3652 141.8725
1938 6.0733 321(18) 305.2232 141.8333
1939 6.0753 276(17) 260.8636 141.7940
1940 6.0773 239(15) 232.3194 141.7548
1941 6.0793 216(15) 214.7085 141.7155
1942 6.0813 208(14) 204.7874 141.6763
1943 6.0833 187(14) 199.8875 141.6371
1944 6.0853 185(14) 198.0197 141.5979
1945 6.0873 186(14) 198.0342 141.5587
1946 6.0893 185(14) 199.4766 141.5196
1947 6.0913 184(14) 202.8060 141.4804
1948 6.0933 184(14) 207.4528 141.4413
1949 6.0953 186(14) 214.6154 141.4021
1950 6.0973 212(15) 225.8524 141.3630
1951 6.0993 223(15) 244.4147 141.3239
1952 6.1013 253(16) 277.1564 141.2848
1953 6.1033 296(17) 337.8810 141.2458
1954 6.1053 362(19) 451.4770 141.2067
1955 6.1073 494(22) 654.8156 141.1676
1956 6.1093 720(27) 985.6794 141.1286
1957 6.1113 1149(34) 1454.1710 141.0896
1958 6.1133 1864(43) 2004.5343 141.0506
1959 6.1153 2745(52) 2500.3540 141.0116
1960 6.1173 3351(58) 2760.0117 140.9726
1961 6.1193 3203(57) 2651.4878 140.9336
1962 6.1213 2337(48) 2214.3809 140.8947
1963 6.1233 1571(40) 1658.2791 140.8557
1964 6.1253 1004(32) 1176.9550 140.8168
1965 6.1273 659(26) 835.0669 140.7778
1966 6.1293 464(22) 610.7667 140.7389
1967 6.1313 359(19) 463.8954 140.7001
1968 6.1333 292(17) 366.5783 140.6611
1969 6.1353 260(16) 303.4092 140.6223
1970 6.1373 233(15) 263.8809 140.5834
1971 6.1393 217(15) 239.3161 140.5446
1972 6.1413 201(14) 223.1414 140.5058
1973 6.1433 194(14) 211.3691 140.4669
1974 6.1453 181(13) 202.0476 140.4281
1975 6.1473 166(13) 194.3595 140.3893
1976 6.1493 155(12) 187.9593 140.3505
1977 6.1513 171(13) 182.6423 140.3118
1978 6.1533 159(13) 178.2351 140.2730
1979 6.1553 156(12) 174.5808 140.2343
1980 6.1573 154(12) 171.5420 140.1955
1981 6.1593 165(13) 169.0052 140.1568
1982 6.1613 162(13) 166.8829 140.1181
1983 6.1633 160(13) 165.1067 140.0794
1984 6.1653 167(13) 163.6276 140.0408
1985 6.1673 147(12) 162.4090 140.0021
1986 6.1693 151(12) 161.4261 139.9634
1987 6.1713 164(13) 160.6638 139.9248
1988 6.1733 150(12) 160.1178 139.8862
1989 6.1753 162(13) 159.7987 139.8476
1990 6.1773 157(13) 158.7945 139.8090
1991 6.1793 167(13) 159.1021 139.7704
1992 6.1813 160(13) 159.8971 139.7318
1993 6.1833 165(13) 161.5012 139.6932
1994 6.1853 159(13) 164.5908 139.6547
1995 6.1873 168(13) 170.5560 139.6161
1996 6.1893 191(14) 182.0605 139.5776
1997 6.1913 226(15) 203.4891 139.5391
1998 6.1933 274(17) 240.4702 139.5006
1999 6.1953 332(18) 297.2138 139.4621
2000 6.1973 410(20) 371.5931 139.4236
2001 6.1993 511(23) 450.6836 139.3852
2002 6.2013 530(23) 511.3844 139.3467
2003 6.2033 527(23) 528.7288 139.3083
2004 6.2053 483(22) 491.9908 139.2699
2005 6.2073 422(21) 418.0302 139.2314
2006 6.2093 357(19) 339.0471 139.1931
2007 6.2113 289(17) 276.0585 139.1547
2008 6.2133 238(15) 232.6257 139.1163
2009 6.2153 208(14) 204.0275 139.0779
2010 6.2173 203(14) 185.0196 139.0396
2011 6.2193 180(13) 172.3596 139.0012
2012 6.2213 155(12) 164.1566 138.9629
2013 6.2233 151(12) 158.9868 138.9246
2014 6.2253 150(12) 155.6729 138.8863
2015 6.2273 152(12) 153.3773 138.8480
2016 6.2293 151(12) 151.6235 138.8097
2017 6.2313 147(12) 150.1860 138.7715
2018 6.2333 155(12) 145.8952 138.7332
2019 6.2353 155(12) 144.9659 138.6950
2020 6.2373 150(12) 144.1832 138.6568
2021 6.2393 144(12) 143.5229 138.6186
2022 6.2413 145(12) 142.9625 138.5804
2023 6.2433 144(12) 142.4834 138.5422
2024 6.2453 149(12) 142.0694 138.5040
2025 6.2473 139(12) 141.7080 138.4659
2026 6.2493 146(12) 141.3895 138.4277
2027 6.2513 151(12) 141.1062 138.3896
2028 6.2533 154(12) 140.8522 138.3515
2029 6.2553 145(12) 140.6231 138.3133
2030 6.2573 156(13) 140.4150 138.2753
2031 6.2593 149(12) 140.2249 138.2372
2032 6.2613 142(12) 140.0505 138.1991
2033 6.2633 141(12) 139.8895 138.1610
2034 6.2653 148(12) 139.7404 138.1230
2035 6.2673 136(12) 139.6015 138.0849
2036 6.2693 140(12) 139.4719 138.0469
2037 6.2713 141(12) 139.3502 138.0089
2038 6.2733 142(12) 139.2357 137.9709
2039 6.2753 140(12) 139.1276 137.9330
2040 6.2773 141(12) 139.0251 137.8950
2041 6.2793 136(12) 138.9277 137.8570
2042 6.2813 139(12) 138.8349 137.8191
2043 6.2833 143(12) 138.7462 137.7811
2044 6.2853 140(12) 138.6612 137.7432
2045 6.2873 132(12) 138.5796 137.7053
2046 6.2893 144(12) 138.5010 137.6674
2047 6.2913 144(12) 138.4252 137.6295
2048 6.2933 144(12) 138.3519 137.5916
2049 6.2953 140(12) 138.2810 137.5538
2050 6.2973 143(12) 138.2122 137.5159
2051 6.2993 141(12) 138.1453 137.4781
2052 6.3013 126(11) 138.0803 137.4403
2053 6.3033 138(12) 138.0168 137.4025
2054 6.3053 137(12) 137.9549 137.3647
2055 6.3073 138(12) 137.8944 137.3269
2056 6.3093 151(12) 137.8351 137.2891
2057 6.3113 145(12) 137.7771 137.2514
2058 6.3133 137(12) 137.7203 137.2136
2059 6.3153 142(12) 137.6644 137.1759
2060 6.3173 130(11) 137.6095 137.1382
2061 6.3193 134(12) 137.5555 137.1004
2062 6.3213 136(12) 137.0628 137.0628
2063 6.3233 140(12) 137.0251 137.0251
2064 6.3253 137(12) 136.9874 136.9874
2065 6.3273 143(12) 136.9497 136.9497
2066 6.3293 142(12) 136.9121 136.9121
2067 6.3313 143(12) 136.8745 136.8745
2068 6.3333 136(12) 136.8368 136.8368
2069 6.3353 145(12) 136.7992 136.7992
2070 6.3373 138(12) 136.7616 136.7616
2071 6.3393 137(12) 136.7240 136.7240
2072 6.3413 144(12) 136.6865 136.6865
2073 6.3433 136(12) 136.6489 136.6489
2074 6.3453 135(12) 136.6114 136.6114
2075 6.3473 138(12) 136.5738 136.5738
2076 6.3493 136(12) 136.5363 136.5363
2077 6.3513 138(12) 136.4988 136.4988
2078 6.3533 137(12) 136.4613 136.4613
2079 6.3553 130(11) 136.4238 136.4238
2080 6.3573 139(12) 136.3863 136.3863
2081 6.3593 133(12) 136.3488 136.3488
2082 6.3613 135(12) 136.3114 136.3114
2083 6.3633 135(12) 136.2740 136.2740
2084 6.3653 137(12) 136.2365 136.2365
2085 6.3673 140(12) 136.1991 136.1991
2086 6.3693 134(12) 136.1617 136.1617
2087 6.3713 128(11) 136.1243 136.1243
2088 6.3733 140(12) 136.0870 136.0870
2089 6.3753 133(12) 136.0496 136.0496
2090 6.3773 130(11) 136.0123 136.0123
2091 6.3793 143(12) 135.9749 135.9749
2092 6.3813 140(12) 135.9376 135.9376
2093 6.3833 142(12) 135.9003 135.9003
2094 6.3853 150(12) 135.8630 135.8630
2095 6.3873 148(12) 135.8257 135.8257
2096 6.3893 136(12) 135.7884 135.7884
2097 6.3913 139(12) 135.7511 135.7511
2098 6.3933 134(12) 135.7139 135.7139
2099 6.3953 142(12) 135.6766 135.6766
2100 6.3973 141(12) 135.6394 135.6394
2101 6.3993 141(12) 135.6022 135.6022
2102 6.4013 147(12) 135.5650 135.5650
2103 6.4033 158(13) 135.5278 135.5278
2104 6.4053 136(12) 135.4906 135.4906
2105 6.4073 141(12) 135.4535 135.4535
2106 6.4093 131(11) 135.4163 135.4163
2107 6.4113 131(11) 135.3792 135.3792
2108 6.4133 140(12) 135.3420 135.3420
2109 6.4153 134(12) 135.3049 135.3049
2110 6.4173 146(12) 135.2678 135.2678
2111 6.4193 133(12) 135.2307 135.2307
2112 6.4213 144(12) 135.1936 135.1936
2113 6.4233 132(11) 135.1566 135.1566
2114 6.4253 138(12) 135.1195 135.1195
2115 6.4273 143(12) 135.0824 135.0824
2116 6.4293 140(12) 135.0454 135.0454
2117 6.4313 131(11) 135.0084 135.0084
2118 6.4333 135(12) 134.9714 134.9714
2119 6.4353 128(11) 134.9344 134.9344
2120 6.4373 142(12) 134.8974 134.8974
2121 6.4393 136(12) 134.8604 134.8604
2122 6.4413 136(12) 134.8235 134.8235
2123 6.4433 135(12) 134.7865 134.7865
2124 6.4453 130(11) 134.7496 134.7496
2125 6.4473 133(12) 134.7127 134.7127
2126 6.4493 137(12) 134.6758 134.6758
2127 6.4513 135(12) 134.6389 134.6389
2128 6.4533 146(12) 134.6020 134.6020
2129 6.4553 146(12) 134.5651 134.5651
2130 6.4573 132(11) 134.5282 134.5282
2131 6.4593 140(12) 134.4914 134.4914
2132 6.4613 142(12) 134.4545 134.4545
2133 6.4633 138(12) 134.4177 134.4177
2134 6.4653 143(12) 134.3809 134.3809
2135 6.4673 144(12) 134.3441 134.3441
2136 6.4693 143(12) 134.3073 134.3073
2137 6.4713 146(12) 134.2705 134.2705
2138 6.4733 134(12) 134.2338 134.2338
2139 6.4753 135(12) 134.1970 134.1970
2140 6.4773 140(12) 134.1603 134.1603
2141 6.4793 139(12) 134.1235 134.1235
2142 6.4813 147(12) 134.0868 134.0868
2143 6.4833 141(12) 134.0501 134.0501
2144 6.4853 146(12) 134.0134 134.0134
2145 6.4873 130(11) 133.9767 133.9767
2146 6.4893 136(12) 133.9401 133.9401
2147 6.4913 144(12) 136.8154 133.9034
2148 6.4933 137(12) 136.8788 133.8668
2149 6.4953 142(12) 136.9474 133.8301
2150 6.4973 154(12) 137.0216 133.7935
2151 6.4993 145(12) 137.1018 133.7569
2152 6.5013 146(12) 137.1885 133.7203
2153 6.5033 151(12) 137.2822 133.6837
2154 6.5053 153(12) 137.3833 133.6471
2155 6.5073 150(12) 137.4925 133.6106
2156 6.5093 129(11) 137.6104 133.5740
2157 6.5113 148(12) 137.7376 133.5375
2158 6.5133 159(13) 137.8751 133.5010
2159 6.5153 153(12) 138.0235 133.4645
2160 6.5173 143(12) 138.1840 133.4280
2161 6.5193 155(12) 138.3575 133.3915
2162 6.5213 142(12) 138.5451 133.3550
2163 6.5233 158(13) 138.7483 133.3185
2164 6.5253 140(12) 138.9683 133.2821
2165 6.5273 149(12) 139.2070 133.2457
2166 6.5293 146(12) 139.4662 133.2092
2167 6.5313 157(13) 139.7478 133.1728
2168 6.5333 150(12) 140.0541 133.1364
2169 6.5353 145(12) 140.3879 133.1000
2170 6.5373 140(12) 140.7521 133.0636
2171 6.5393 140(12) 141.1502 133.0273
2172 6.5413 140(12) 141.5860 132.9909
2173 6.5433 137(12) 142.0642 132.9545
2174 6.5453 158(13) 142.5896 132.9182
2175 6.5473 158(13) 143.1684 132.8819
2176 6.5493 143(12) 143.8075 132.8456
2177 6.5513 155(12) 144.5149 132.8093
2178 6.5533 148(12) 145.3002 132.7730
2179 6.5553 152(12) 146.1748 132.7367
2180 6.5573 152(12) 147.2301 132.7005
2181 6.5593 153(12) 148.3265 132.6642
2182 6.5613 142(12) 149.5586 132.6280
2183 6.5633 160(13) 150.9479 132.5918
2184 6.5653 157(13) 152.5196 132.5556
2185 6.5673 167(13) 154.3031 132.5194
2186 6.5693 154(12) 156.3344 132.4831
2187 6.5713 158(13) 158.6538 132.4470
2188 6.5733 160(13) 161.3155 132.4108
2189 6.5753 141(12) 164.3912 132.3747
2190 6.5773 165(13) 167.9857 132.3385
2191 6.5793 168(13) 172.2632 132.3024
2192 6.5813 177(13) 177.5000 132.2663
2193 6.5833 181(13) 184.1710 132.2302
2194 6.5853 196(14) 193.1629 132.1941
2195 6.5873 212(15) 206.1885 132.1580
2196 6.5893 234(15) 226.6645 132.1219
2197 6.5913 281(17) 261.3637 132.0859
2198 6.5933 350(19) 322.9538 132.0498
2199 6.5953 454(21) 432.5469 132.0138
2200 6.5973 639(25) 618.6951 131.9778
2201 6.5993 879(30) 908.4639 131.9418
2202 6.6013 1288(36) 1306.8947 131.9057
2203 6.6033 1757(42) 1772.7375 131.8698
2204 6.6053 2138(46) 2208.3743 131.8338
2205 6.6073 2322(48) 2480.4536 131.7978
2206 6.6093 2238(47) 2476.0300 131.7619
2207 6.6113 2017(45) 2185.2617 131.7259
2208 6.6133 1657(41) 1734.7588 131.6900
2209 6.6153 1269(36) 1288.2108 131.6541
2210 6.6173 963(31) 935.1208 131.6182
2211 6.6193 709(27) 685.5657 131.5823
2212 6.6213 539(23) 515.4333 131.5464
2213 6.6233 417(20) 399.7174 131.5105
2214 6.6253 331(18) 321.7172 131.4747
2215 6.6273 275(17) 270.7625 131.4388
2216 6.6293 233(15) 238.4976 131.4030
2217 6.6313 202(14) 217.9851 131.3672
2218 6.6333 200(14) 204.1628 131.3314
2219 6.6353 180(13) 193.9634 131.2956
2220 6.6373 171(13) 185.8473 131.2598
2221 6.6393 169(13) 179.1203 131.2240
2222 6.6413 161(13) 173.4738 131.1883
2223 6.6433 159(13) 168.7318 131.1525
2224 6.6453 148(12) 164.7569 131.1168
2225 6.6473 161(13) 161.4260 131.0810
2226 6.6493 146(12) 158.6378 131.0453
2227 6.6513 144(12) 156.3079 131.0096
2228 6.6533 138(12) 154.3813 130.9739
2229 6.6553 157(13) 152.8404 130.9382
2230 6.6573 150(12) 151.7239 130.9026
2231 6.6593 139(12) 151.1669 130.8669
2232 6.6613 148(12) 151.4641 130.8313
2233 6.6633 146(12) 153.1354 130.7956
2234 6.6653 147(12) 156.9177 130.7600
2235 6.6673 153(12) 163.5498 130.7244
2236 6.6693 152(12) 173.2632 130.6888
2237 6.6713 164(13) 185.1299 130.6532
2238 6.6733 192(14) 196.7159 130.6177
2239 6.6753 202(14) 204.4990 130.5821
2240 6.6773 209(14) 205.1963 130.5465
2241 6.6793 195(14) 197.9280 130.5110
2242 6.6813 193(14) 185.5422 130.4755
2243 6.6833 171(13) 172.5422 130.4400
2244 6.6853 152(12) 161.8145 130.4045
2245 6.6873 146(12) 153.9736 130.3690
2246 6.6893 138(12) 148.5066 130.3335
2247 6.6913 135(12) 144.6615 130.2980
2248 6.6933 147(12) 141.9597 130.2626
2249 6.6953 137(12) 140.0833 130.2271
2250 6.6973 125(11) 138.7918 130.1917
2251 6.6993 137(12) 137.8836 130.1563
2252 6.7013 130(11) 137.2049 130.1208
2253 6.7033 145(12) 136.6579 130.0854
2254 6.7053 132(12) 136.1895 130.0500
2255 6.7073 135(12) 135.7748 130.0147
2256 6.7093 130(11) 135.4023 129.9793
2257 6.7113 131(11) 135.0658 129.9440
2258 6.7133 137(12) 134.7602 129.9086
2259 6.7153 141(12) 134.4816 129.8733
2260 6.7173 134(12) 134.2262 129.8380
2261 6.7193 135(12) 133.9906 129.8027
2262 6.7213 141(12) 133.7720 129.7674
2263 6.7233 129(11) 133.5682 129.7321
2264 6.7253 133(12) 133.3773 129.6968
2265 6.7273 135(12) 133.1976 129.6616
2266 6.7293 131(11) 133.0282 129.6263
2267 6.7313 134(12) 130.0526 129.5911
2268 6.7333 124(11) 129.9909 129.5559
2269 6.7353 139(12) 129.9323 129.5207
2270 6.7373 131(11) 129.8765 129.4855
2271 6.7393 133(12) 129.8232 129.4503
2272 6.7413 136(12) 129.7721 129.4151
2273 6.7433 133(12) 129.7231 129.3799
2274 6.7453 133(12) 129.6760 129.3448
2275 6.7473 126(11) 129.6306 129.3096
2276 6.7493 134(12) 129.5869 129.2745
2277 6.7513 127(11) 129.5448 129.2394
2278 6.7533 120(11) 129.5042 129.2043
2279 6.7553 126(11) 129.4651 129.1692
2280 6.7573 125(11) 129.4276 129.1341
2281 6.7593 122(11) 129.3916 129.0990
2282 6.7613 130(11) 129.3572 129.0640
2283 6.7633 123(11) 129.3245 129.0289
2284 6.7653 132(11) 129.2936 128.9939
2285 6.7673 127(11) 129.2647 128.9588
2286 6.7693 121(11) 129.2400 128.9238
2287 6.7713 129(11) 129.2158 128.8888
2288 6.7733 136(12) 129.1943 128.8538
2289 6.7753 131(11) 129.1759 128.8189
2290 6.7773 129(11) 129.1615 128.7839
2291 6.7793 126(11) 129.1518 128.7489
2292 6.7813 125(11) 129.1488 128.7140
2293 6.7833 131(11) 129.1551 128.6790
2294 6.7853 131(11) 129.1761 128.6441
2295 6.7873 123(11) 129.2215 128.6092
2296 6.7893 119(11) 129.3106 128.5743
2297 6.7913 128(11) 129.4811 128.5394
2298 6.7933 134(12) 129.8041 128.5045
2299 6.7953 143(12) 130.4009 128.4697
2300 6.7973 142(12) 131.4489 128.4348
2301 6.7993 136(12) 133.1456 128.4000
2302 6.8013 136(12) 135.5285 128.3652
2303 6.8033 145(12) 138.6315 128.3304
2304 6.8053 154(12) 141.8957 128.2955
2305 6.8073 148(12) 144.5116 128.2607
2306 6.8093 143(12) 145.5921 128.2260
2307 6.8113 150(12) 144.6230 128.1912
2308 6.8133 132(12) 141.9506 128.1564
2309 6.8153 143(12) 138.6361 128.1217
2310 6.8173 136(12) 135.6562 128.0869
2311 6.8193 134(12) 133.3555 128.0522
2312 6.8213 137(12) 131.7220 128.0175
2313 6.8233 137(12) 130.5835 127.9828
2314 6.8253 125(11) 129.7901 127.9481
2315 6.8273 131(11) 129.2434 127.9134
2316 6.8293 125(11) 128.8750 127.8788
2317 6.8313 130(11) 128.6283 127.8441
2318 6.8333 134(12) 128.4576 127.8094
2319 6.8353 126(11) 128.3300 127.7748
2320 6.8373 126(11) 128.2262 127.7402
2321 6.8393 124(11) 128.1364 127.7056
2322 6.8413 126(11) 128.0562 127.6710
2323 6.8433 128(11) 127.9836 127.6364
2324 6.8453 124(11) 127.9173 127.6018
2325 6.8473 126(11) 127.8565 127.5672
2326 6.8493 123(11) 127.8002 127.5327
2327 6.8513 122(11) 127.7479 127.4981
2328 6.8533 127(11) 127.6988 127.4636
2329 6.8553 121(11) 127.6525 127.4291
2330 6.8573 125(11) 127.6086 127.3946
2331 6.8593 123(11) 127.5668 127.3601
2332 6.8613 125(11) 127.5269 127.3256
2333 6.8633 130(11) 127.4890 127.2911
2334 6.8653 127(11) 127.4531 127.2567
2335 6.8673 131(11) 127.4194 127.2222
2336 6.8693 120(11) 127.3888 127.1878
2337 6.8713 121(11) 127.3625 127.1533
2338 6.8733 126(11) 127.3437 127.1189
2339 6.8753 124(11) 127.3378 127.0845
2340 6.8773 120(11) 127.3548 127.0501
2341 6.8793 128(11) 127.4100 127.0158
2342 6.8813 128(11) 127.5225 126.9814
2343 6.8833 129(11) 127.7075 126.9470
2344 6.8853 123(11) 127.9635 126.9127
2345 6.8873 122(11) 128.2578 126.8783
2346 6.8893 121(11) 128.5239 126.8440
2347 6.8913 122(11) 128.6757 126.8097
2348 6.8933 115(11) 128.6431 126.7754
2349 6.8953 118(11) 128.4212 126.7411
2350 6.8973 119(11) 128.0898 126.7068
2351 6.8993 120(11) 127.7548 126.6725
2352 6.9013 123(11) 127.4785 126.6383
2353 6.9033 127(11) 127.2733 126.6040
2354 6.9053 118(11) 127.1267 126.5698
2355 6.9073 130(11) 127.0231 126.5356
2356 6.9093 122(11) 126.9517 126.5014
2357 6.9113 122(11) 126.9058 126.4672
2358 6.9133 127(11) 127.3643 126.4330
2359 6.9153 130(11) 127.3746 126.3988
2360 6.9173 134(12) 127.4070 126.3646
2361 6.9193 132(11) 127.4693 126.3305
2362 6.9213 122(11) 127.5809 126.2963
2363 6.9233 125(11) 127.7810 126.2622
2364 6.9253 123(11) 128.1423 126.2281
2365 6.9273 121(11) 128.7871 126.1940
2366 6.9293 125(11) 129.8885 126.1599
2367 6.9313 123(11) 131.6326 126.1258
2368 6.9333 125(11) 134.1184 126.0917
2369 6.9353 122(11) 137.2148 126.0576
2370 6.9373 131(11) 140.4365 126.0236
2371 6.9393 139(12) 143.0525 125.9895
2372 6.9413 125(11) 144.1980 125.9555
2373 6.9433 133(12) 143.3677 125.9215
2374 6.9453 129(11) 140.8517 125.8875
2375 6.9473 137(12) 137.6379 125.8535
2376 6.9493 130(11) 134.6648 125.8195
2377 6.9513 132(11) 132.3486 125.7855
2378 6.9533 125(11) 130.6924 125.7516
2379 6.9553 130(11) 129.5425 125.7176
2380 6.9573 126(11) 128.7527 125.6837
2381 6.9593 127(11) 128.2232 125.6497
2382 6.9613 127(11) 127.8848 125.6158
2383 6.9633 112(11) 127.6811 125.5819
2384 6.9653 124(11) 127.5655 125.5480
2385 6.9673 121(11) 127.5040 125.5141
2386 6.9693 126(11) 127.4755 125.4803
2387 6.9713 121(11) 127.4695 125.4464
2388 6.9733 122(11) 127.4813 125.4126
2389 6.9753 124(11) 127.5096 125.3787
2390 6.9773 127(11) 127.5541 125.3449
2391 6.9793 128(11) 127.6150 125.3111
2392 6.9813 122(11) 127.6930 125.2773
2393 6.9833 125(11) 127.7889 125.2435
2394 6.9853 127(11) 127.9042 125.2097
2395 6.9873 121(11) 128.0405 125.1759
2396 6.9893 125(11) 128.2003 125.1421
2397 6.9913 127(11) 128.3862 125.1084
2398 6.9933 120(11) 128.6017 125.0747
2399 6.9953 131(11) 128.8509 125.0409
2400 6.9973 126(11) 129.1387 125.0072
2401 6.9993 115(11) 129.4711 124.9735
2402 7.0013 117(11) 129.8554 124.9398
2403 7.0033 127(11) 130.3018 124.9061
2404 7.0053 132(11) 130.8234 124.8725
2405 7.0073 117(11) 131.4412 124.8388
2406 7.0093 125(11) 132.1877 124.8052
2407 7.0113 129(11) 133.1172 124.7715
2408 7.0133 120(11) 134.3243 124.7379
2409 7.0153 127(11) 135.9837 124.7043
2410 7.0173 144(12) 138.4240 124.6707
2411 7.0193 133(12) 142.2836 124.6371
2412 7.0213 135(12) 148.7613 124.6035
2413 7.0233 150(12) 159.9696 124.5699
2414 7.0253 150(12) 179.1774 124.5364
2415 7.0273 174(13) 210.5417 124.5028
2416 7.0293 207(14) 257.7336 124.4693
2417 7.0313 265(16) 321.1401 124.4358
2418 7.0333 330(18) 394.9674 124.4023
2419 7.0353 432(21) 465.8915 124.3688
2420 7.0373 532(23) 515.3820 124.3353
2421 7.0393 580(24) 526.1499 124.3018
2422 7.0413 558(24) 492.3741 124.2683
2423 7.0433 438(21) 427.0184 124.2349
2424 7.0453 341(18) 353.6784 124.2014
2425 7.0473 249(16) 289.8276 124.1680
2426 7.0493 209(14) 241.3035 124.1345
2427 7.0513 198(14) 206.6408 124.1011
2428 7.0533 168(13) 182.3475 124.0677
2429 7.0553 153(12) 165.4366 124.0343
2430 7.0573 153(12) 153.9379 124.0010
2431 7.0593 145(12) 146.3672 123.9676
2432 7.0613 140(12) 141.4899 123.9342
2433 7.0633 132(11) 138.3005 123.9009
2434 7.0653 130(11) 136.0852 123.8676
2435 7.0673 135(12) 134.4140 123.8342
2436 7.0693 131(11) 133.0633 123.8009
2437 7.0713 133(12) 131.9100 123.7676
2438 7.0733 127(11) 130.9456 123.7343
2439 7.0753 125(11) 130.1210 123.7010
2440 7.0773 134(12) 129.4148 123.6678
2441 7.0793 121(11) 128.8083 123.6345
2442 7.0813 126(11) 128.2847 123.6013
2443 7.0833 121(11) 127.8298 123.5680
2444 7.0853 125(11) 127.4315 123.5348
2445 7.0873 126(11) 127.0798 123.5016
2446 7.0893 135(12) 126.7670 123.4684
2447 7.0913 119(11) 126.4867 123.4352
2448 7.0933 125(11) 126.2341 123.4020
2449 7.0953 131(11) 126.0049 123.3688
2450 7.0973 127(11) 125.7961 123.3357
2451 7.0993 115(11) 125.6050 123.3025
2452 7.1013 121(11) 125.4293 123.2694
2453 7.1033 122(11) 125.2671 123.2363
2454 7.1053 125(11) 127.2892 123.2032
2455 7.1073 123(11) 127.2174 123.1701
2456 7.1093 112(11) 127.1583 123.1370
2457 7.1113 113(11) 127.1112 123.1039
2458 7.1133 114(11) 127.0753 123.0708
2459 7.1153 126(11) 127.0503 123.0378
2460 7.1173 129(11) 127.0356 123.0047
2461 7.1193 112(11) 127.0311 122.9717
2462 7.1213 120(11) 127.0366 122.9387
2463 7.1233 125(11) 127.0520 122.9056
2464 7.1253 115(11) 127.0774 122.8726
2465 7.1273 133(12) 127.1128 122.8397
2466 7.1293 121(11) 127.1586 122.8067
2467 7.1313 128(11) 127.2149 122.7737
2468 7.1333 126(11) 127.2822 122.7407
2469 7.1353 127(11) 127.3611 122.7078
2470 7.1373 118(11) 127.4519 122.6749
2471 7.1393 122(11) 127.5555 122.6419
2472 7.1413 113(11) 127.6728 122.6090
2473 7.1433 126(11) 127.8046 122.5761
2474 7.1453 122(11) 127.9522 122.5432
2475 7.1473 118(11) 128.1172 122.5103
2476 7.1493 115(11) 128.3012 122.4775
2477 7.1513 120(11) 128.5069 122.4446
2478 7.1533 124(11) 128.7378 122.4118
2479 7.1553 130(11) 128.9992 122.3789
2480 7.1573 126(11) 129.2997 122.3461
2481 7.1593 118(11) 129.6544 122.3133
2482 7.1613 121(11) 130.0905 122.2805
2483 7.1633 112(11) 130.6556 122.2477
2484 7.1653 120(11) 131.4301 122.2149
2485 7.1673 130(11) 132.5322 122.1821
2486 7.1693 129(11) 133.6288 122.1494
2487 7.1713 125(11) 135.8006 122.1166
2488 7.1733 126(11) 138.5558 122.0839
2489 7.1753 132(11) 141.6794 122.0511
2490 7.1773 147(12) 144.7208 122.0184
2491 7.1793 133(12) 147.0738 121.9857
2492 7.1813 131(11) 148.1911 121.9530
2493 7.1833 130(11) 147.9125 121.9204
2494 7.1853 127(11) 146.6896 121.8877
2495 7.1873 126(11) 145.3095 121.8550
2496 7.1893 138(12) 144.3723 121.8224
2497 7.1913 133(12) 144.1035 121.7897
2498 7.1933 137(12) 144.4920 121.7571
2499 7.1953 133(12) 145.4587 121.7245
2500 7.1973 129(11) 146.9472 121.6919
2501 7.1993 127(11) 148.9466 121.6593
2502 7.2013 141(12) 151.4925 121.6267
2503 7.2033 148(12) 154.6726 121.5941
2504 7.2053 144(12) 158.6694 121.5616
2505 7.2073 149(12) 163.8284 121.5290
2506 7.2093 164(13) 170.8001 121.4965
2507 7.2113 172(13) 180.8209 121.4639
2508 7.2133 190(14) 196.2608 121.4314
2509 7.2153 225(15) 221.5218 121.3989
2510 7.2173 273(17) 264.3887 121.3664
2511 7.2193 332(18) 337.1827 121.3339
2512 7.2213 425(21) 456.3947 121.3015
2513 7.2233 611(25) 638.5742 121.2690
2514 7.2253 847(29) 891.1105 121.2365
2515 7.2273 1171(34) 1200.2268 121.2041
2516 7.2293 1521(39) 1522.0452 121.1717
2517 7.2313 1864(43) 1786.8246 121.1392
2518 7.2333 2076(46) 1916.9102 121.1068
2519 7.2353 1944(44) 1861.2983 121.0744
2520 7.2373 1718(41) 1636.0881 121.0421
2521 7.2393 1394(37) 1324.8027 121.0097
2522 7.2413 1100(33) 1019.2448 120.9773
2523 7.2433 843(29) 768.9092 120.9449
2524 7.2453 605(25) 582.3284 120.9126
2525 7.2473 459(21) 448.6458 120.8803
2526 7.2493 354(19) 354.1064 120.8479
2527 7.2513 298(17) 288.2060 120.8156
2528 7.2533 248(16) 243.5092 120.7833
2529 7.2553 198(14) 214.1664 120.7510
2530 7.2573 173(13) 195.1495 120.7188
2531 7.2593 163(13) 182.5101 120.6865
2532 7.2613 157(13) 173.5451 120.6542
2533 7.2633 151(12) 166.6672 120.6220
2534 7.2653 138(12) 161.0591 120.5897
2535 7.2673 128(11) 156.3407 120.5575
2536 7.2693 142(12) 152.3206 120.5253
2537 7.2713 145(12) 148.8852 120.4931
2538 7.2733 131(11) 145.9464 120.4609
2539 7.2753 124(11) 143.4266 120.4287
2540 7.2773 127(11) 141.2569 120.3966
2541 7.2793 132(11) 139.3770 120.3644
2542 7.2813 126(11) 137.7385 120.3323
2543 7.2833 121(11) 136.2997 120.3001
2544 7.2853 130(11) 135.0277 120.2680
2545 7.2873 115(11) 133.8961 120.2359
2546 7.2893 135(12) 132.8838 120.2038
2547 7.2913 131(11) 131.9736 120.1717
2548 7.2933 119(11) 131.1512 120.1396
2549 7.2953 116(11) 130.4057 120.1075
2550 7.2973 125(11) 129.7272 120.0755
2551 7.2993 114(11) 129.1075 120.0434
2552 7.3013 119(11) 128.5396 120.0114
2553 7.3033 126(11) 128.0177 119.9793
2554 7.3053 130(11) 127.5365 119.9473
2555 7.3073 118(11) 127.0920 119.9153
2556 7.3093 132(11) 126.6801 119.8833
2557 7.3113 117(11) 126.2975 119.8513
2558 7.3133 123(11) 125.9246 119.8194
2559 7.3153 121(11) 125.5927 119.7874
2560 7.3173 117(11) 125.2823 119.7554
2561 7.3193 120(11) 124.9912 119.7235
2562 7.3213 119(11) 124.7181 119.6916
2563 7.3233 128(11) 124.4611 119.6596
2564 7.3253 129(11) 124.2189 119.6277
2565 7.3273 118(11) 123.9901 119.5958
2566 7.3293 125(11) 123.7738 119.5639
2567 7.3313 117(11) 123.5687 119.5321
2568 7.3333 117(11) 123.3741 119.5002
2569 7.3353 120(11) 123.1892 119.4683
2570 7.3373 120(11) 123.0132 119.4365
2571 7.3393 122(11) 122.8454 119.4047
2572 7.3413 119(11) 122.6852 119.3728
2573 7.3433 122(11) 122.5320 119.3410
2574 7.3453 120(11) 122.3854 119.3092
2575 7.3473 113(11) 122.2448 119.2774
2576 7.3493 118(11) 122.1100 119.2457
2577 7.3513 118(11) 121.9804 119.2139
2578 7.3533 119(11) 121.8558 119.1821
2579 7.3553 113(11) 121.7357 119.1504
2580 7.3573 120(11) 121.6199 119.1186
2581 7.3593 117(11) 121.5082 119.0869
2582 7.3613 116(11) 121.4003 119.0552
2583 7.3633 117(11) 121.2960 119.0235
2584 7.3653 113(11) 121.1949 118.9918
2585 7.3673 115(11) 118.9601 118.9601
2586 7.3693 112(11) 118.9284 118.9284
2587 7.3713 121(11) 118.8968 118.8968
2588 7.3733 121(11) 118.8651 118.8651
2589 7.3753 110(11) 118.8335 118.8335
2590 7.3773 114(11) 118.8018 118.8018
2591 7.3793 126(11) 118.7702 118.7702
2592 7.3813 120(11) 118.7386 118.7386
2593 7.3833 117(11) 118.7070 118.7070
2594 7.3853 115(11) 118.6754 118.6754
2595 7.3873 125(11) 118.6439 118.6439
2596 7.3893 116(11) 118.6123 118.6123
2597 7.3913 122(11) 118.5807 118.5807
2598 7.3933 115(11) 118.5492 118.5492
2599 7.3953 117(11) 118.5177 118.5177
2600 7.3973 119(11) 118.4861 118.4861
2601 7.3993 121(11) 118.4546 118.4546
2602 7.4013 119(11) 118.4231 118.4231
2603 7.4033 121(11) 118.3916 118.3916
2604 7.4053 111(11) 118.3602 118.3602
2605 7.4073 120(11) 118.3287 118.3287
2606 7.4093 121(11) 118.2972 118.2972
2607 7.4113 110(10) 118.2658 118.2658
2608 7.4133 121(11) 118.2343 118.2343
2609 7.4153 110(10) 118.2029 118.2029
2610 7.4173 119(11) 118.1715 118.1715
2611 7.4193 114(11) 118.1401 118.1401
2612 7.4213 112(11) 118.1087 118.1087
2613 7.4233 109(10) 118.0773 118.0773
2614 7.4253 117(11) 118.0459 118.0459
2615 7.4273 115(11) 118.0146 118.0146
2616 7.4293 119(11) 117.9832 117.9832
2617 7.4313 116(11) 117.9519 117.9519
2618 7.4333 120(11) 117.9206 117.9206
2619 7.4353 114(11) 117.8893 117.8893
2620 7.4373 109(10) 117.8579 117.8579
2621 7.4393 115(11) 117.8266 117.8266
2622 7.4413 118(11) 117.7953 117.7953
2623 7.4433 114(11) 117.7641 117.7641
2624 7.4453 118(11) 117.7328 117.7328
2625 7.4473 119(11) 117.7016 117.7016
2626 7.4493 114(11) 117.6703 117.6703
2627 7.4513 113(11) 117.6391 117.6391
2628 7.4533 121(11) 117.6079 117.6079
2629 7.4553 118(11) 117.5766 117.5766
2630 7.4573 114(11) 117.5454 117.5454
2631 7.4593 112(11) 117.5143 117.5143
2632 7.4613 109(10) 117.4831 117.4831
2633 7.4633 116(11) 117.4519 117.4519
2634 7.4653 105(10) 117.4207 117.4207
2635 7.4673 115(11) 117.3896 117.3896
2636 7.4693 113(11) 117.3585 117.3585
2637 7.4713 111(11) 117.3273 117.3273
2638 7.4733 123(11) 117.2962 117.2962
2639 7.4753 107(10) 117.2651 117.2651
2640 7.4773 115(11) 117.2340 117.2340
2641 7.4793 124(11) 117.2029 117.2029
2642 7.4813 117(11) 117.1719 117.1719
2643 7.4833 119(11) 117.1408 117.1408
2644 7.4853 113(11) 117.1097 117.1097
2645 7.4873 115(11) 117.0787 117.0787
2646 7.4893 116(11) 117.0477 117.0477
2647 7.4913 120(11) 117.0166 117.0166
2648 7.4933 117(11) 116.9856 116.9856
2649 7.4953 117(11) 116.9546 116.9546
2650 7.4973 107(10) 116.9237 116.9237
2651 7.4993 124(11) 116.8927 116.8927
2652 7.5013 108(10) 116.8617 116.8617
2653 7.5033 119(11) 116.8307 116.8307
2654 7.5053 115(11) 116.7998 116.7998
2655 7.5073 116(11) 116.7689 116.7689
2656 7.5093 114(11) 116.7379 116.7379
2657 7.5113 120(11) 116.7070 116.7070
2658 7.5133 107(10) 116.6761 116.6761
2659 7.5153 112(11) 116.6452 116.6452
2660 7.5173 117(11) 116.6143 116.6143
2661 7.5193 125(11) 116.5835 116.5835
2662 7.5213 125(11) 116.5526 116.5526
2663 7.5233 121(11) 116.5218 116.5218
2664 7.5253 122(11) 116.4909 116.4909
2665 7.5273 113(11) 116.4601 116.4601
2666 7.5293 110(10) 116.4293 116.4293
2667 7.5313 120(11) 116.3985 116.3985
2668 7.5333 113(11) 116.3677 116.3677
2669 7.5353 115(11) 116.3369 116.3369
2670 7.5373 113(11) 116.3061 116.3061
2671 7.5393 118(11) 116.2753 116.2753
2672 7.5413 115(11) 116.2446 116.2446
2673 7.5433 116(11) 116.2138 116.2138
2674 7.5453 109(10) 116.1831 116.1831
2675 7.5473 109(10) 116.1524 116.1524
2676 7.5493 113(11) 116.1217 116.1217
2677 7.5513 120(11) 116.0910 116.0910
2678 7.5533 109(10) 116.0603 116.0603
2679 7.5553 117(11) 116.0296 116.0296
2680 7.5573 125(11) 115.9989 115.9989
2681 7.5593 112(11) 115.9682 115.9682
2682 7.5613 117(11) 115.9376 115.9376
2683 7.5633 115(11) 115.9070 115.9070
2684 7.5653 114(11) 115.8763 115.8763
2685 7.5673 118(11) 115.8457 115.8457
2686 7.5693 120(11) 115.8151 115.8151
2687 7.5713 115(11) 115.7845 115.7845
2688 7.5733 114(11) 115.7539 115.7539
2689 7.5753 114(11) 115.7233 115.7233
2690 7.5773 107(10) 115.6928 115.6928
2691 7.5793 120(11) 115.6622 115.6622
2692 7.5813 119(11) 115.6317 115.6317
2693 7.5833 116(11) 115.6011 115.6011
2694 7.5853 112(11) 115.5706 115.5706
2695 7.5873 118(11) 115.5401 115.5401
2696 7.5893 108(10) 115.5096 115.5096
2697 7.5913 112(11) 115.4791 115.4791
2698 7.5933 110(10) 115.4486 115.4486
2699 7.5953 115(11) 115.4182 115.4182
2700 7.5973 115(11) 115.3877 115.3877
2701 7.5993 112(11) 115.3572 115.3572
2702 7.6013 115(11) 115.3268 115.3268
2703 7.6033 117(11) 115.2964 115.2964
2704 7.6053 108(10) 115.2660 115.2660
2705 7.6073 110(10) 115.2355 115.2355
2706 7.6093 111(11) 115.2051 115.2051
2707 7.6113 109(10) 115.1748 115.1748
2708 7.6133 110(10) 115.1444 115.1444
2709 7.6153 116(11) 115.1140 115.1140
2710 7.6173 110(10) 115.0837 115.0837
2711 7.6193 105(10) 115.1399 115.0533
2712 7.6213 113(11) 115.1121 115.0230
2713 7.6233 107(10) 115.1604 114.9927
2714 7.6253 118(11) 115.1351 114.9624
2715 7.6273 110(10) 115.1100 114.9321
2716 7.6293 111(11) 115.0851 114.9018
2717 7.6313 116(11) 115.0606 114.8715
2718 7.6333 109(10) 115.0362 114.8412
2719 7.6353 108(10) 115.0123 114.8109
2720 7.6373 114(11) 114.9886 114.7807
2721 7.6393 116(11) 114.9652 114.7505
2722 7.6413 110(10) 114.9422 114.7202
2723 7.6433 108(10) 114.9196 114.6900
2724 7.6453 121(11) 114.8974 114.6598
2725 7.6473 110(11) 114.8757 114.6296
2726 7.6493 105(10) 114.8544 114.5994
2727 7.6513 101(10) 114.8336 114.5692
2728 7.6533 111(11) 114.8133 114.5391
2729 7.6553 110(10) 114.7936 114.5089
2730 7.6573 121(11) 114.7746 114.4788
2731 7.6593 114(11) 114.7562 114.4486
2732 7.6613 111(11) 114.7385 114.4185
2733 7.6633 112(11) 114.7216 114.3884
2734 7.6653 108(10) 114.7056 114.3583
2735 7.6673 117(11) 114.6904 114.3282
2736 7.6693 110(10) 114.6763 114.2981
2737 7.6713 119(11) 114.6632 114.2681
2738 7.6733 119(11) 114.6514 114.2380
2739 7.6753 114(11) 114.6408 114.2079
2740 7.6773 123(11) 114.6316 114.1779
2741 7.6793 108(10) 114.6240 114.1479
2742 7.6813 105(10) 114.6181 114.1179
2743 7.6833 112(11) 114.6141 114.0878
2744 7.6853 118(11) 114.6122 114.0578
2745 7.6873 107(10) 114.6126 114.0278
2746 7.6893 127(11) 114.6155 113.9979
2747 7.6913 110(11) 114.6213 113.9679
2748 7.6933 109(10) 114.6303 113.9380
2749 7.6953 125(11) 114.6428 113.9080
2750 7.6973 121(11) 114.6594 113.8781
2751 7.6993 104(10) 114.6805 113.8481
2752 7.7013 119(11) 114.7067 113.8182
2753 7.7033 115(11) 114.7387 113.7883
2754 7.7053 119(11) 114.7773 113.7584
2755 7.7073 117(11) 114.8234 113.7285
2756 7.7093 110(10) 114.9928 113.6987
2757 7.7113 113(11) 115.0605 113.6688
2758 7.7133 119(11) 115.1396 113.6389
2759 7.7153 115(11) 115.2317 113.6091
2760 7.7173 108(10) 115.3390 113.5793
2761 7.7193 116(11) 115.4643 113.5495
2762 7.7213 113(11) 115.6115 113.5196
2763 7.7233 115(11) 115.7862 113.4899
2764 7.7253 112(11) 115.9969 113.4601
2765 7.7273 109(10) 116.2569 113.4303
2766 7.7293 114(11) 116.5887 113.4005
2767 7.7313 109(10) 117.0312 113.3708
2768 7.7333 116(11) 117.6540 113.3410
2769 7.7353 123(11) 118.5834 113.3113
2770 7.7373 118(11) 120.0431 113.2815
2771 7.7393 126(11) 122.4123 113.2518
2772 7.7413 138(12) 126.2741 113.2221
2773 7.7433 136(12) 132.4274 113.1924
2774 7.7453 137(12) 141.7701 113.1627
2775 7.7473 149(12) 155.0037 113.1330
2776 7.7493 183(14) 172.1717 113.1034
2777 7.7513 199(14) 192.2374 113.0737
2778 7.7533 216(15) 212.6118 113.0441
2779 7.7553 245(16) 229.6825 113.0145
2780 7.7573 245(16) 239.5335 112.9848
2781 7.7593 259(16) 239.5251 112.9552
2782 7.7613 216(15) 229.7330 112.9256
2783 7.7633 198(14) 212.9415 112.8960
2784 7.7653 188(14) 193.2909 112.8664
2785 7.7673 179(13) 174.5424 112.8369
2786 7.7693 168(13) 158.7952 112.8073
2787 7.7713 147(12) 146.5514 112.7777
2788 7.7733 153(12) 137.4317 112.7482
2789 7.7753 136(12) 130.8049 112.7187
2790 7.7773 138(12) 126.0861 112.6892
2791 7.7793 131(11) 122.8010 112.6596
2792 7.7813 129(11) 120.5690 112.6301
2793 7.7833 122(11) 119.0725 112.6007
2794 7.7853 117(11) 118.0609 112.5712
2795 7.7873 122(11) 117.3520 112.5417
2796 7.7893 118(11) 116.8271 112.5123
2797 7.7913 115(11) 116.4163 112.4828
2798 7.7933 108(10) 116.0830 112.4534
2799 7.7953 117(11) 115.8082 112.4239
2800 7.7973 120(11) 115.5818 112.3945
2801 7.7993 123(11) 115.3977 112.3651
2802 7.8013 120(11) 115.4327 112.3357
2803 7.8033 118(11) 115.3261 112.3064
2804 7.8053 116(11) 115.2515 112.2770
2805 7.8073 113(11) 115.2072 112.2476
2806 7.8093 124(11) 115.1924 112.2182
2807 7.8113 124(11) 115.2078 112.1889
2808 7.8133 120(11) 115.2558 112.1596
2809 7.8153 119(11) 116.3203 112.1303
2810 7.8173 117(11) 116.4808 112.1009
2811 7.8193 123(11) 116.7065 112.0716
2812 7.8213 117(11) 117.0274 112.0423
2813 7.8233 122(11) 117.4986 112.0131
2814 7.8253 125(11) 118.2201 111.9838
2815 7.8273 125(11) 119.3703 111.9545
2816 7.8293 129(11) 121.2510 111.9253
2817 7.8313 131(11) 124.3314 111.8960
2818 7.8333 143(12) 129.2422 111.8668
2819 7.8353 156(12) 136.6810 111.8376
2820 7.8373 161(13) 147.1465 111.8084
2821 7.8393 176(13) 160.5454 111.7792
2822 7.8413 181(13) 175.8113 111.7500
2823 7.8433 188(14) 190.7717 111.7208
2824 7.8453 201(14) 202.4417 111.6916
2825 7.8473 193(14) 207.7668 111.6625
2826 7.8493 199(14) 204.9329 111.6333
2827 7.8513 195(14) 194.7191 111.6042
2828 7.8533 168(13) 180.4270 111.5751
2829 7.8553 171(13) 165.7959 111.5460
2830 7.8573 150(12) 153.1508 111.5168
2831 7.8593 146(12) 143.2338 111.4877
2832 7.8613 154(12) 135.8434 111.4587
2833 7.8633 146(12) 130.4977 111.4296
2834 7.8653 130(11) 126.7536 111.4005
2835 7.8673 132(12) 124.2872 111.3715
2836 7.8693 133(12) 122.8737 111.3424
2837 7.8713 130(11) 122.3757 111.3134
2838 7.8733 120(11) 122.7639 111.2844
2839 7.8753 126(11) 124.1430 111.2554
2840 7.8773 124(11) 126.7426 111.2263
2841 7.8793 142(12) 130.8343 111.1974
2842 7.8813 140(12) 136.5623 111.1684
2843 7.8833 140(12) 143.7286 111.1394
2844 7.8853 149(12) 151.7354 111.1104
2845 7.8873 175(13) 159.0805 111.0815
2846 7.8893 181(13) 164.3213 111.0525
2847 7.8913 166(13) 166.0256 111.0236
2848 7.8933 168(13) 163.5931 110.9947
2849 7.8953 177(13) 157.8318 110.9658
2850 7.8973 162(13) 150.5911 110.9369
2851 7.8993 142(12) 143.5454 110.9080
2852 7.9013 148(12) 137.8076 110.8791
2853 7.9033 136(12) 133.4312 110.8502
2854 7.9053 130(11) 130.4135 110.8214
2855 7.9073 132(12) 128.4370 110.7925
2856 7.9093 135(12) 127.2961 110.7637
2857 7.9113 116(11) 126.8407 110.7349
2858 7.9133 126(11) 126.9611 110.7061
2859 7.9153 125(11) 127.5827 110.6772
2860 7.9173 132(12) 128.6814 110.6485
2861 7.9193 130(11) 130.3132 110.6197
2862 7.9213 133(12) 132.6567 110.5909
2863 7.9233 144(12) 136.0750 110.5621
2864 7.9253 147(12) 141.1824 110.5333
2865 7.9273 164(13) 148.9740 110.5046
2866 7.9293 173(13) 160.5630 110.4759
2867 7.9313 186(14) 177.3594 110.4472
2868 7.9333 223(15) 200.4706 110.4184
2869 7.9353 266(16) 230.3365 110.3897
2870 7.9373 288(17) 266.5658 110.3610
2871 7.9393 362(19) 308.2286 110.3324
2872 7.9413 420(21) 354.8893 110.3037
2873 7.9433 481(22) 407.7102 110.2750
2874 7.9453 569(24) 470.3829 110.2464
2875 7.9473 658(26) 548.4255 110.2177
2876 7.9493 688(26) 644.8785 110.1891
2877 7.9513 770(28) 753.8954 110.1604
2878 7.9533 826(29) 858.4760 110.1318
2879 7.9553 822(29) 933.6690 110.1032
2880 7.9573 808(28) 954.7408 110.0746
2881 7.9593 737(27) 909.0955 110.0461
2882 7.9613 682(26) 806.8436 110.0175
2883 7.9633 637(25) 676.8805 109.9889
2884 7.9653 587(24) 548.8923 109.9604
2885 7.9673 491(22) 439.8296 109.9318
2886 7.9693 424(21) 354.1948 109.9033
2887 7.9713 380(19) 289.6890 109.8748
2888 7.9733 332(18) 242.0695 109.8463
2889 7.9753 296(17) 207.4721 109.8178
2890 7.9773 266(16) 182.9269 109.7893
2891 7.9793 237(15) 165.9863 109.7608
2892 7.9813 197(14) 154.5568 109.7323
2893 7.9833 179(13) 146.8687 109.7039
2894 7.9853 165(13) 141.5569 109.6754
2895 7.9873 162(13) 137.6871 109.6470
2896 7.9893 144(12) 134.6910 109.6185
2897 7.9913 131(11) 132.2622 109.5901
2898 7.9933 145(12) 130.1332 109.5617
2899 7.9953 136(12) 128.4495 109.5333
2900 7.9973 133(12) 127.0596 109.5049
2901 7.9993 116(11) 125.9462 109.4766
2902 8.0013 116(11) 125.1118 109.4482
2903 8.0033 129(11) 124.5877 109.4198
2904 8.0053 132(12) 124.4554 109.3915
2905 8.0073 123(11) 124.8780 109.3631
2906 8.0093 120(11) 126.1470 109.3348
2907 8.0113 123(11) 128.7256 109.3065
2908 8.0133 128(11) 133.2564 109.2782
2909 8.0153 133(12) 140.4785 109.2499
2910 8.0173 146(12) 150.9746 109.2216
2911 8.0193 159(13) 164.8074 109.1933
2912 8.0213 171(13) 181.1004 109.1651
2913 8.0233 193(14) 197.8280 109.1368
2914 8.0253 210(15) 211.9902 109.1086
2915 8.0273 206(14) 220.2461 109.0803
2916 8.0293 220(15) 220.0450 109.0521
2917 8.0313 200(14) 211.1301 109.0239
2918 8.0333 201(14) 196.1903 108.9957
2919 8.0353 180(13) 179.3266 108.9675
2920 8.0373 161(13) 163.6989 108.9393
2921 8.0393 143(12) 150.8855 108.9111
2922 8.0413 140(12) 140.9899 108.8830
2923 8.0433 146(12) 133.6163 108.8548
2924 8.0453 127(11) 128.2655 108.8267
2925 8.0473 119(11) 124.5454 108.7985
2926 8.0493 120(11) 122.1883 108.7704
2927 8.0513 115(11) 121.0341 108.7423
2928 8.0533 120(11) 121.0357 108.7142
2929 8.0553 115(11) 122.5243 108.6861
2930 8.0573 128(11) 125.1832 108.6580
2931 8.0593 126(11) 129.4440 108.6300
2932 8.0613 129(11) 135.3208 108.6019
2933 8.0633 143(12) 142.4554 108.5739
2934 8.0653 145(12) 149.9909 108.5458
2935 8.0673 159(13) 156.6161 108.5178
2936 8.0693 161(13) 160.8002 108.4897
2937 8.0713 177(13) 161.2819 108.4617
2938 8.0733 175(13) 157.7217 108.4337
2939 8.0753 154(12) 151.1234 108.4057
2940 8.0773 135(12) 143.3130 108.3778
2941 8.0793 136(12) 135.8751 108.3498
2942 8.0813 131(11) 129.6152 108.3218
2943 8.0833 133(12) 124.7766 108.2939
2944 8.0853 124(11) 121.0461 108.2659
2945 8.0873 109(10) 118.2626 108.2380
2946 8.0893 118(11) 116.0375 108.2101
2947 8.0913 113(11) 114.5710 108.1822
2948 8.0933 110(11) 113.5394 108.1543
2949 8.0953 107(10) 112.8220 108.1264
2950 8.0973 113(11) 112.3184 108.0985
2951 8.0993 105(10) 111.9510 108.0706
2952 8.1013 114(11) 111.6676 108.0428
2953 8.1033 116(11) 111.4365 108.0149
2954 8.1053 121(11) 110.2876 107.9871
2955 8.1073 113(11) 110.1429 107.9593
2956 8.1093 111(11) 110.0184 107.9314
2957 8.1113 110(10) 109.9114 107.9037
2958 8.1133 113(11) 109.8199 107.8758
2959 8.1153 108(10) 109.7421 107.8481
2960 8.1173 104(10) 109.6768 107.8203
2961 8.1193 109(10) 109.6226 107.7925
2962 8.1213 106(10) 109.5786 107.7648
2963 8.1233 106(10) 109.5441 107.7370
2964 8.1253 112(11) 109.5185 107.7093
2965 8.1273 115(11) 109.5013 107.6815
2966 8.1293 105(10) 109.4925 107.6538
2967 8.1313 111(11) 109.8262 107.6261
2968 8.1333 110(10) 109.8433 107.5984
2969 8.1353 115(11) 109.8693 107.5707
2970 8.1373 115(11) 109.9047 107.5431
2971 8.1393 102(10) 109.9502 107.5154
2972 8.1413 111(11) 110.0064 107.4877
2973 8.1433 114(11) 110.0742 107.4601
2974 8.1453 112(11) 110.1545 107.4325
2975 8.1473 106(10) 110.2489 107.4048
2976 8.1493 112(11) 110.3585 107.3772
2977 8.1513 110(10) 110.4852 107.3496
2978 8.1533 115(11) 110.6311 107.3220
2979 8.1553 113(11) 110.7986 107.2944
2980 8.1573 117(11) 110.9907 107.2669
2981 8.1593 109(10) 111.2117 107.2393
2982 8.1613 114(11) 111.4667 107.2117
2983 8.1633 105(10) 111.7634 107.1842
2984 8.1653 121(11) 112.1129 107.1567
2985 8.1673 115(11) 112.5322 107.1291
2986 8.1693 113(11) 113.0485 107.1016
2987 8.1713 113(11) 113.7069 107.0741
2988 8.1733 116(11) 114.5855 107.0466
2989 8.1753 121(11) 115.8204 107.0191
2990 8.1773 114(11) 117.5267 106.9917
2991 8.1793 126(11) 120.3705 106.9642
2992 8.1813 129(11) 124.8847 106.9367
2993 8.1833 142(12) 132.0438 106.9093
2994 8.1853 149(12) 143.1017 106.8819
2995 8.1873 167(13) 159.3687 106.8544
2996 8.1893 194(14) 181.6859 106.8270
2997 8.1913 211(15) 209.7732 106.7996
2998 8.1933 246(16) 241.5621 106.7722
2999 8.1953 276(17) 272.9908 106.7448
3000 8.1973 311(18) 298.4808 106.7175
3001 8.1993 351(19) 312.1845 106.6901
3002 8.2013 361(19) 310.0668 106.6628
3003 8.2033 316(18) 292.4948 106.6354
3004 8.2053 299(17) 264.8577 106.6081
3005 8.2073 275(17) 234.5504 106.5808
3006 8.2093 228(15) 207.2036 106.5535
3007 8.2113 194(14) 185.5011 106.5261
3008 8.2133 178(13) 170.0341 106.4988
3009 8.2153 169(13) 160.4975 106.4716
3010 8.2173 154(12) 156.3172 106.4443
3011 8.2193 158(13) 156.7366 106.4170
3012 8.2213 167(13) 160.8565 106.3898
3013 8.2233 166(13) 167.0921 106.3625
3014 8.2253 170(13) 173.4468 106.3353
3015 8.2273 175(13) 177.7283 106.3081
3016 8.2293 181(13) 178.1057 106.2809
3017 8.2313 158(13) 173.8515 106.2537
3018 8.2333 155(12) 165.8742 106.2265
3019 8.2353 152(12) 156.2252 106.1993
3020 8.2373 144(12) 146.8621 106.1721
3021 8.2393 136(12) 138.8926 106.1450
3022 8.2413 136(12) 132.6397 106.1178
3023 8.2433 139(12) 127.9813 106.0907
3024 8.2453 124(11) 124.6714 106.0635
3025 8.2473 127(11) 122.4921 106.0364
3026 8.2493 129(11) 121.3024 106.0093
3027 8.2513 121(11) 121.0502 105.9822
3028 8.2533 129(11) 121.8004 105.9551
3029 8.2553 137(12) 123.8015 105.9280
3030 8.2573 144(12) 127.5854 105.9010
3031 8.2593 154(12) 134.0698 105.8739
3032 8.2613 188(14) 144.6019 105.8468
3033 8.2633 205(14) 160.8358 105.8198
3034 8.2653 233(15) 184.3368 105.7928
3035 8.2673 258(16) 215.7974 105.7657
3036 8.2693 296(17) 254.1998 105.7387
3037 8.2713 325(18) 296.0877 105.7117
3038 8.2733 357(19) 335.5503 105.6847
3039 8.2753 349(19) 365.0982 105.6578
3040 8.2773 354(19) 377.5154 105.6308
3041 8.2793 350(19) 368.7792 105.6038
3042 8.2813 328(18) 341.0578 105.5769
3043 8.2833 297(17) 302.3228 105.5499
3044 8.2853 272(16) 261.7333 105.5230
3045 8.2873 250(16) 225.4251 105.4961
3046 8.2893 238(15) 195.7813 105.4692
3047 8.2913 210(14) 172.7531 105.4423
3048 8.2933 189(14) 155.3488 105.4154
3049 8.2953 169(13) 142.4249 105.3885
3050 8.2973 160(13) 133.0249 105.3616
3051 8.2993 143(12) 126.3636 105.3348
3052 8.3013 146(12) 121.7611 105.3079
3053 8.3033 128(11) 118.6235 105.2811
3054 8.3053 124(11) 116.4621 105.2543
3055 8.3073 124(11) 114.9166 105.2274
3056 8.3093 125(11) 113.7453 105.2006
3057 8.3113 124(11) 112.8050 105.1738
3058 8.3133 117(11) 112.0181 105.1470
3059 8.3153 118(11) 111.3448 105.1203
3060 8.3173 117(11) 110.7651 105.0935
3061 8.3193 120(11) 110.2685 105.0667
3062 8.3213 116(11) 109.8470 105.0400
3063 8.3233 122(11) 109.4930 105.0133
3064 8.3253 107(10) 109.1969 104.9865
3065 8.3273 114(11) 108.9462 104.9598
3066 8.3293 104(10) 108.7250 104.9331
3067 8.3313 111(11) 108.5156 104.9064
3068 8.3333 116(11) 108.3020 104.8797
3069 8.3353 112(11) 108.0738 104.8530
3070 8.3373 107(10) 107.8319 104.8264
3071 8.3393 112(11) 107.5868 104.7997
3072 8.3413 105(10) 107.3520 104.7731
3073 8.3433 110(10) 107.1362 104.7464
3074 8.3453 105(10) 106.9422 104.7198
3075 8.3473 111(11) 106.7688 104.6932
3076 8.3493 111(11) 106.6135 104.6665
3077 8.3513 108(10) 106.2294 104.6400
3078 8.3533 110(10) 106.1085 104.6134
3079 8.3553 108(10) 106.0886 104.5868
3080 8.3573 110(10) 105.9895 104.5602
3081 8.3593 107(10) 105.8979 104.5336
3082 8.3613 114(11) 105.8125 104.5071
3083 8.3633 106(10) 105.7323 104.4806
3084 8.3653 106(10) 105.6564 104.4540
3085 8.3673 109(10) 105.5843 104.4275
3086 8.3693 100(10) 105.5157 104.4010
3087 8.3713 105(10) 105.4501 104.3745
3088 8.3733 105(10) 105.3920 104.3480
3089 8.3753 107(10) 105.3319 104.3215
3090 8.3773 101(10) 105.2743 104.2951
3091 8.3793 108(10) 105.2190 104.2686
3092 8.3813 115(11) 105.0917 104.2422
3093 8.3833 108(10) 105.0423 104.2157
3094 8.3853 109(10) 104.9947 104.1893
3095 8.3873 105(10) 104.9487 104.1629
3096 8.3893 110(10) 104.9043 104.1365
3097 8.3913 112(11) 104.8615 104.1101
3098 8.3933 110(10) 104.8200 104.0837
3099 8.3953 108(10) 104.7799 104.0573
3100 8.3973 102(10) 104.7411 104.0309
3101 8.3993 110(10) 104.7036 104.0046
3102 8.4013 101(10) 104.6674 103.9782
3103 8.4033 104(10) 104.6323 103.9519
3104 8.4053 107(10) 104.5984 103.9255
3105 8.4073 101(10) 104.5657 103.8992
3106 8.4093 104(10) 104.5342 103.8729
3107 8.4113 106(10) 104.5038 103.8466
3108 8.4133 113(11) 104.4746 103.8203
3109 8.4153 103(10) 104.4465 103.7941
3110 8.4173 101(10) 104.4197 103.7678
3111 8.4193 102(10) 104.3941 103.7415
3112 8.4213 104(10) 104.3698 103.7153
3113 8.4233 105(10) 104.3468 103.6890
3114 8.4253 109(10) 104.3252 103.6628
3115 8.4273 105(10) 104.3050 103.6366
3116 8.4293 104(10) 104.2864 103.6104
3117 8.4313 107(10) 103.9500 103.5842
3118 8.4333 109(10) 103.9430 103.5580
3119 8.4353 107(10) 103.9375 103.5318
3120 8.4373 113(11) 103.9338 103.5056
3121 8.4393 109(10) 103.9321 103.4795
3122 8.4413 114(11) 103.9324 103.4533
3123 8.4433 106(10) 103.9352 103.4272
3124 8.4453 111(11) 103.9407 103.4011
3125 8.4473 111(11) 103.9492 103.3749
3126 8.4493 112(11) 103.9612 103.3488
3127 8.4513 108(10) 103.9769 103.3227
3128 8.4533 110(10) 103.9969 103.2966
3129 8.4553 104(10) 104.0219 103.2706
3130 8.4573 105(10) 104.0523 103.2445
3131 8.4593 108(10) 104.0891 103.2184
3132 8.4613 113(11) 104.1331 103.1924
3133 8.4633 111(11) 104.1856 103.1663
3134 8.4653 104(10) 104.2481 103.1403
3135 8.4673 110(10) 104.3228 103.1143
3136 8.4693 110(10) 104.4128 103.0883
3137 8.4713 110(11) 104.5227 103.0623
3138 8.4733 110(11) 104.7556 103.0363
3139 8.4753 105(10) 104.9333 103.0103
3140 8.4773 116(11) 105.1684 102.9843
3141 8.4793 114(11) 105.4934 102.9584
3142 8.4813 110(10) 105.9647 102.9324
3143 8.4833 115(11) 106.6782 102.9065
3144 8.4853 116(11) 107.8178 102.8806
3145 8.4873 121(11) 109.5752 102.8546
3146 8.4893 129(11) 112.3185 102.8287
3147 8.4913 122(11) 116.4583 102.8028
3148 8.4933 139(12) 122.3957 102.7769
3149 8.4953 144(12) 130.3559 102.7511
3150 8.4973 161(13) 140.1804 102.7252
3151 8.4993 161(13) 151.1506 102.6993
3152 8.5013 169(13) 161.9481 102.6735
3153 8.5033 170(13) 170.7862 102.6476
3154 8.5053 172(13) 175.8080 102.6218
3155 8.5073 166(13) 175.6760 102.5960
3156 8.5093 166(13) 170.3426 102.5702
3157 8.5113 160(13) 161.3419 102.5444
3158 8.5133 159(13) 151.0003 102.5186
3159 8.5153 159(13) 141.2382 102.4928
3160 8.5173 143(12) 133.0525 102.4670
3161 8.5193 140(12) 126.6398 102.4413
3162 8.5213 126(11) 121.7758 102.4155
3163 8.5233 136(12) 118.0941 102.3898
3164 8.5253 133(12) 115.2407 102.3641
3165 8.5273 131(11) 112.9406 102.3383
3166 8.5293 116(11) 111.0253 102.3126
3167 8.5313 114(11) 109.4272 102.2869
3168 8.5333 115(11) 108.1226 102.2612
3169 8.5353 108(10) 107.0852 102.2355
3170 8.5373 105(10) 106.2727 102.2099
3171 8.5393 105(10) 105.6369 102.1842
3172 8.5413 111(11) 105.1352 102.1585
3173 8.5433 110(10) 104.7361 102.1329
3174 8.5453 109(10) 104.4171 102.1073
3175 8.5473 97(10) 104.1620 102.0817
3176 8.5493 101(10) 103.9582 102.0560
3177 8.5513 107(10) 103.7948 102.0304
3178 8.5533 109(10) 103.6628 102.0049
3179 8.5553 100(10) 103.5547 101.9793
3180 8.5573 105(10) 103.4653 101.9537
3181 8.5593 98(10) 103.3907 101.9281
3182 8.5613 109(10) 103.3284 101.9026
3183 8.5633 108(10) 103.2769 101.8770
3184 8.5653 104(10) 103.2352 101.8515
3185 8.5673 108(10) 103.2027 101.8260
3186 8.5693 105(10) 103.1791 101.8005
3187 8.5713 100(10) 103.1643 101.7750
3188 8.5733 102(10) 103.1582 101.7495
3189 8.5753 99(10) 103.1611 101.7240
3190 8.5773 101(10) 103.1733 101.6985
3191 8.5793 114(11) 103.1954 101.6731
3192 8.5813 104(10) 103.2282 101.6476
3193 8.5833 109(10) 103.2727 101.6222
3194 8.5853 99(10) 103.3306 101.5967
3195 8.5873 99(10) 103.4039 101.5713
3196 8.5893 103(10) 103.4959 101.5459
3197 8.5913 110(10) 103.6113 101.5205
3198 8.5933 108(10) 103.7575 101.4951
3199 8.5953 104(10) 103.9460 101.4697
3200 8.5973 100(10) 104.1963 101.4443
3201 8.5993 107(10) 104.5412 101.4190
3202 8.6013 113(11) 105.0370 101.3936
3203 8.6033 103(10) 105.7790 101.3683
3204 8.6053 107(10) 106.9235 101.3429
3205 8.6073 109(10) 108.7119 101.3176
3206 8.6093 112(11) 111.4818 101.2923
3207 8.6113 114(11) 115.6545 101.2670
3208 8.6133 123(11) 121.6575 101.2417
3209 8.6153 127(11) 129.7791 101.2164
3210 8.6173 122(11) 139.9709 101.1911
3211 8.6193 144(12) 151.6678 101.1659
3212 8.6213 158(13) 163.7232 101.1406
3213 8.6233 160(13) 174.4945 101.1154
3214 8.6253 174(13) 182.1769 101.0901
3215 8.6273 169(13) 185.2920 101.0649
3216 8.6293 176(13) 183.7576 101.0397
3217 8.6313 173(13) 177.9025 101.0145
3218 8.6333 166(13) 170.0756 100.9893
3219 8.6353 149(12) 162.0551 100.9641
3220 8.6373 134(12) 154.6586 100.9389
3221 8.6393 145(12) 147.8587 100.9138
3222 8.6413 143(12) 141.2869 100.8886
3223 8.6433 122(11) 134.7441 100.8635
3224 8.6453 122(11) 128.4196 100.8383
3225 8.6473 122(11) 122.7088 100.8132
3226 8.6493 117(11) 117.9184 100.7881
3227 8.6513 115(11) 114.1225 100.7630
3228 8.6533 113(11) 111.2233 100.7379
3229 8.6553 110(10) 109.0475 100.7128
3230 8.6573 106(10) 107.4220 100.6877
3231 8.6593 110(10) 106.2068 100.6626
3232 8.6613 102(10) 105.2995 100.6376
3233 8.6633 100(10) 104.5347 100.6125
3234 8.6653 109(10) 104.0310 100.5875
3235 8.6673 103(10) 103.6505 100.5625
3236 8.6693 106(10) 103.3566 100.5375
3237 8.6713 101(10) 103.1226 100.5125
3238 8.6733 105(10) 102.9304 100.4874
3239 8.6753 104(10) 102.7688 100.4625
3240 8.6773 102(10) 102.6305 100.4375
3241 8.6793 103(10) 102.5112 100.4125
3242 8.6813 111(11) 102.4080 100.3876
3243 8.6833 109(10) 102.3141 100.3626
3244 8.6853 106(10) 102.2374 100.3377
3245 8.6873 103(10) 102.1719 100.3127
3246 8.6893 94(10) 102.1163 100.2878
3247 8.6913 102(10) 102.0699 100.2629
3248 8.6933 110(10) 102.0318 100.2380
3249 8.6953 108(10) 102.0016 100.2131
3250 8.6973 97(10) 101.9788 100.1883
3251 8.6993 101(10) 101.9631 100.1634
3252 8.7013 99(10) 101.9544 100.1385
3253 8.7033 105(10) 101.9525 100.1137
3254 8.7053 103(10) 101.9575 100.0888
3255 8.7073 104(10) 101.9694 100.0640
3256 8.7093 106(10) 101.9885 100.0392
3257 8.7113 110(10) 102.0152 100.0144
3258 8.7133 107(10) 102.0496 99.9896
3259 8.7153 99(10) 102.0924 99.9648
3260 8.7173 95(10) 102.1441 99.9400
3261 8.7193 108(10) 102.2055 99.9152
3262 8.7213 98(10) 102.2773 99.8905
3263 8.7233 96(10) 102.3606 99.8657
3264 8.7253 106(10) 102.4566 99.8410
3265 8.7273 105(10) 102.5664 99.8162
3266 8.7293 107(10) 102.6916 99.7915
3267 8.7313 94(10) 102.8340 99.7668
3268 8.7333 105(10) 102.9957 99.7421
3269 8.7353 100(10) 103.1790 99.7174
3270 8.7373 105(10) 103.3868 99.6928
3271 8.7393 111(11) 103.6226 99.6681
3272 8.7413 110(11) 103.8938 99.6434
3273 8.7433 105(10) 104.2002 99.6188
3274 8.7453 108(10) 104.5528 99.5941
3275 8.7473 105(10) 104.9628 99.5695
3276 8.7493 103(10) 105.4467 99.5449
3277 8.7513 107(10) 106.0299 99.5202
3278 8.7533 110(10) 106.7925 99.4956
3279 8.7553 113(11) 107.7191 99.4711
3280 8.7573 110(11) 108.9592 99.4465
3281 8.7593 111(11) 110.6991 99.4219
3282 8.7613 118(11) 113.2525 99.3973
3283 8.7633 115(11) 117.1779 99.3728
3284 8.7653 131(11) 123.1751 99.3482
3285 8.7673 146(12) 132.4053 99.3237
3286 8.7693 157(13) 146.2867 99.2992
3287 8.7713 177(13) 166.3157 99.2747
3288 8.7733 204(14) 193.6167 99.2502
3289 8.7753 242(16) 228.2850 99.2257
3290 8.7773 266(16) 268.7362 99.2012
3291 8.7793 285(17) 311.2402 99.1767
3292 8.7813 310(18) 350.2060 99.1523
3293 8.7833 330(18) 378.9291 99.1278
3294 8.7853 333(18) 391.1488 99.1034
3295 8.7873 320(18) 383.3832 99.0789
3296 8.7893 292(17) 357.3725 99.0545
3297 8.7913 303(17) 319.7652 99.0301
3298 8.7933 261(16) 278.8007 99.0057
3299 8.7953 232(15) 240.5781 98.9813
3300 8.7973 214(15) 208.0632 98.9569
3301 8.7993 194(14) 181.8450 98.9325
3302 8.8013 188(14) 161.4047 98.9081
3303 8.8033 170(13) 145.7855 98.8838
3304 8.8053 150(12) 134.0808 98.8594
3305 8.8073 147(12) 125.5209 98.8351
3306 8.8093 125(11) 119.4158 98.8108
3307 8.8113 124(11) 115.1544 98.7865
3308 8.8133 121(11) 112.2051 98.7622
3309 8.8153 115(11) 110.1380 98.7379
3310 8.8173 109(10) 108.6353 98.7136
3311 8.8193 105(10) 107.4862 98.6893
3312 8.8213 108(10) 106.5599 98.6650
3313 8.8233 105(10) 105.7828 98.6408
3314 8.8253 109(10) 105.1145 98.6165
3315 8.8273 108(10) 104.5325 98.5923
3316 8.8293 107(10) 104.0232 98.5681
3317 8.8313 100(10) 103.5763 98.5438
3318 8.8333 104(10) 103.1843 98.5196
3319 8.8353 104(10) 102.8397 98.4954
3320 8.8373 98(10) 102.5363 98.4712
3321 8.8393 105(10) 102.2686 98.4471
3322 8.8413 96(10) 102.0319 98.4229
3323 8.8433 99(10) 101.8221 98.3987
3324 8.8453 104(10) 101.6362 98.3746
3325 8.8473 101(10) 101.4736 98.3504
3326 8.8493 103(10) 101.3274 98.3263
3327 8.8513 105(10) 101.1982 98.3022
3328 8.8533 104(10) 101.0844 98.2781
3329 8.8553 101(10) 100.9852 98.2540
3330 8.8573 105(10) 100.8994 98.2299
3331 8.8593 100(10) 100.8267 98.2058
3332 8.8613 103(10) 100.7666 98.1817
3333 8.8633 91(10) 100.7190 98.1577
3334 8.8653 104(10) 100.6839 98.1336
3335 8.8673 109(10) 100.6617 98.1096
3336 8.8693 109(10) 100.6534 98.0856
3337 8.8713 108(10) 100.6601 98.0615
3338 8.8733 102(10) 100.6843 98.0375
3339 8.8753 95(10) 100.7295 98.0135
3340 8.8773 103(10) 100.8016 97.9895
3341 8.8793 99(10) 100.9099 97.9655
3342 8.8813 100(10) 101.0686 97.9416
3343 8.8833 98(10) 101.2993 97.9176
3344 8.8853 108(10) 101.6330 97.8937
3345 8.8873 107(10) 102.1136 97.8697
3346 8.8893 115(11) 102.8007 97.8458
3347 8.8913 111(11) 103.7737 97.8219
3348 8.8933 106(10) 105.1355 97.7979
3349 8.8953 121(11) 107.0141 97.7740
3350 8.8973 116(11) 109.5561 97.7501
3351 8.8993 122(11) 112.8984 97.7263
3352 8.9013 116(11) 117.1360 97.7024
3353 8.9033 118(11) 122.2723 97.6785
3354 8.9053 121(11) 128.1839 97.6547
3355 8.9073 119(11) 134.5938 97.6308
3356 8.9093 126(11) 141.0637 97.6070
3357 8.9113 121(11) 147.0163 97.5832
3358 8.9133 128(11) 151.8718 97.5593
3359 8.9153 126(11) 155.2435 97.5355
3360 8.9173 145(12) 157.0801 97.5117
3361 8.9193 147(12) 157.5166 97.4880
3362 8.9213 158(13) 156.5727 97.4642
3363 8.9233 148(12) 154.0935 97.4404
3364 8.9253 148(12) 150.0604 97.4167
3365 8.9273 145(12) 144.9677 97.3929
3366 8.9293 141(12) 139.8513 97.3692
3367 8.9313 141(12) 135.8864 97.3455
3368 8.9333 135(12) 133.9662 97.3217
3369 8.9353 142(12) 134.5257 97.2980
3370 8.9373 136(12) 137.5213 97.2743
3371 8.9393 147(12) 142.4529 97.2506
3372 8.9413 154(12) 148.4041 97.2270
3373 8.9433 159(13) 154.1337 97.2033
3374 8.9453 170(13) 158.2480 97.1796
3375 8.9473 178(13) 159.4868 97.1560
3376 8.9493 186(14) 156.8055 97.1324
3377 8.9513 163(13) 151.1903 97.1087
3378 8.9533 151(12) 143.4949 97.0851
3379 8.9553 148(12) 135.2123 97.0615
3380 8.9573 139(12) 127.4703 97.0379
3381 8.9593 122(11) 120.8307 97.0143
3382 8.9613 118(11) 115.4227 96.9907
3383 8.9633 115(11) 111.1497 96.9672
3384 8.9653 108(10) 107.8409 96.9436
3385 8.9673 117(11) 105.3238 96.9201
3386 8.9693 111(11) 103.4468 96.8965
3387 8.9713 100(10) 102.0764 96.8730
3388 8.9733 99(10) 101.0925 96.8495
3389 8.9753 104(10) 100.3894 96.8260
3390 8.9773 106(10) 99.8808 96.8024
3391 8.9793 96(10) 99.5010 96.7790
3392 8.9813 98(10) 99.2052 96.7555
3393 8.9833 104(10) 98.9663 96.7320
3394 8.9853 98(10) 98.7696 96.7085
3395 8.9873 103(10) 98.6093 96.6851
3396 8.9893 99(10) 98.4859 96.6616
3397 8.9913 92(10) 98.4037 96.6382
3398 8.9933 98(10) 98.3698 96.6148
3399 8.9953 105(10) 98.3913 96.5914
3400 8.9973 100(10) 98.4721 96.5680
3401 8.9993 105(10) 98.6088 96.5446
3402 9.0013 98(10) 98.7872 96.5212
3403 9.0033 110(11) 98.9799 96.4978
3404 9.0053 104(10) 99.1490 96.4744
3405 9.0073 96(10) 99.2511 96.4511
3406 9.0093 99(10) 99.2474 96.4278
3407 9.0113 102(10) 99.1527 96.4044
3408 9.0133 97(10) 98.9117 96.3811
3409 9.0153 102(10) 98.6007 96.3578
3410 9.0173 99(10) 98.2711 96.3345
3411 9.0193 90(9) 97.9608 96.3112
3412 9.0213 101(10) 97.6889 96.2879
3413 9.0233 104(10) 97.4599 96.2646
3414 9.0253 97(10) 97.2706 96.2414
3415 9.0273 101(10) 97.1153 96.2181
3416 9.0293 98(10) 96.9883 96.1949
3417 9.0313 95(10) 96.8842 96.1716
3418 9.0333 94(10) 96.7987 96.1484
3419 9.0353 93(10) 96.7274 96.1252
3420 9.0373 97(10) 96.6667 96.1020
3421 9.0393 100(10) 96.6137 96.0788
3422 9.0413 98(10) 96.5661 96.0556
3423 9.0433 103(10) 96.5222 96.0324
3424 9.0453 100(10) 96.4810 96.0092
3425 9.0473 96(10) 96.4421 95.9861
3426 9.0493 97(10) 96.4049 95.9629
3427 9.0513 94(10) 96.3696 95.9398
3428 9.0533 96(10) 96.3357 95.9167
3429 9.0553 92(10) 96.3032 95.8935
3430 9.0573 102(10) 96.2720 95.8704
3431 9.0593 93(10) 96.2416 95.8474
3432 9.0613 99(10) 96.2118 95.8243
3433 9.0633 100(10) 96.1822 95.8012
3434 9.0653 96(10) 96.1525 95.7781
3435 9.0673 101(10) 96.1198 95.7550
3436 9.0693 94(10) 96.0901 95.7320
3437 9.0713 105(10) 96.0608 95.7089
3438 9.0733 93(10) 96.0322 95.6859
3439 9.0753 98(10) 96.0044 95.6629
3440 9.0773 89(9) 95.9776 95.6399
3441 9.0793 97(10) 95.9123 95.6169
3442 9.0813 93(10) 95.8883 95.5939
3443 9.0833 90(9) 95.8651 95.5709
3444 9.0853 98(10) 95.8429 95.5479
3445 9.0873 96(10) 95.8215 95.5250
3446 9.0893 100(10) 95.7554 95.5020
3447 9.0913 89(9) 95.7370 95.4791
3448 9.0933 92(10) 95.7198 95.4561
3449 9.0953 94(10) 95.7039 95.4332
3450 9.0973 95(10) 95.6897 95.4103
3451 9.0993 93(10) 95.6778 95.3874
3452 9.1013 96(10) 95.6691 95.3645
3453 9.1033 108(10) 95.6653 95.3416
3454 9.1053 98(10) 95.6689 95.3188
3455 9.1073 99(10) 95.6834 95.2959
3456 9.1093 96(10) 95.7140 95.2730
3457 9.1113 92(10) 95.7667 95.2502
3458 9.1133 93(10) 95.7772 95.2274
3459 9.1153 88(9) 95.8922 95.2045
3460 9.1173 95(10) 96.0396 95.1817
3461 9.1193 100(10) 96.2129 95.1589
3462 9.1213 100(10) 96.3971 95.1361
3463 9.1233 104(10) 96.5700 95.1133
3464 9.1253 98(10) 96.7047 95.0906
3465 9.1273 92(10) 96.7813 95.0678
3466 9.1293 93(10) 96.7712 95.0450
3467 9.1313 92(10) 96.6826 95.0223
3468 9.1333 97(10) 96.5389 94.9995
3469 9.1353 97(10) 96.3746 94.9768
3470 9.1373 99(10) 96.2193 94.9541
3471 9.1393 98(10) 96.0916 94.9314
3472 9.1413 102(10) 96.0001 94.9087
3473 9.1433 103(10) 95.9484 94.8860
3474 9.1453 94(10) 95.9398 94.8633
3475 9.1473 97(10) 95.9814 94.8407
3476 9.1493 104(10) 96.0874 94.8180
3477 9.1513 101(10) 96.2838 94.7954
3478 9.1533 103(10) 96.6137 94.7727
3479 9.1553 102(10) 97.1434 94.7501
3480 9.1573 102(10) 97.9659 94.7275
3481 9.1593 97(10) 99.1986 94.7048
3482 9.1613 96(10) 100.9644 94.6823
3483 9.1633 95(10) 103.3614 94.6597
3484 9.1653 104(10) 106.4122 94.6371
3485 9.1673 111(11) 110.0125 94.6145
3486 9.1693 113(11) 113.8962 94.5920
3487 9.1713 119(11) 117.6371 94.5694
3488 9.1733 116(11) 120.6972 94.5469
3489 9.1753 122(11) 122.5168 94.5243
3490 9.1773 125(11) 122.6769 94.5018
3491 9.1793 117(11) 121.1011 94.4793
3492 9.1813 117(11) 118.1497 94.4568
3493 9.1833 112(11) 114.4787 94.4343
3494 9.1853 115(11) 110.7253 94.4118
3495 9.1873 107(10) 107.3115 94.3893
3496 9.1893 98(10) 104.4177 94.3669
3497 9.1913 105(10) 102.1549 94.3444
3498 9.1933 106(10) 100.2987 94.3220
3499 9.1953 94(10) 98.8598 94.2996
3500 9.1973 101(10) 97.7656 94.2771
3501 9.1993 100(10) 96.9507 94.2547
3502 9.2013 101(10) 96.3573 94.2323
3503 9.2033 90(9) 95.9316 94.2099
3504 9.2053 95(10) 95.6274 94.1875
3505 9.2073 99(10) 95.4066 94.1651
3506 9.2093 95(10) 95.2475 94.1428
3507 9.2113 97(10) 95.1166 94.1204
3508 9.2133 93(10) 95.0083 94.0981
3509 9.2153 95(10) 94.9151 94.0757
3510 9.2173 96(10) 94.8328 94.0534
3511 9.2193 92(10) 94.7590 94.0311
3512 9.2213 106(10) 94.6924 94.0088
3513 9.2233 98(10) 94.6319 93.9865
3514 9.2253 102(10) 94.5768 93.9642
3515 9.2273 96(10) 94.7100 93.9419
3516 9.2293 102(10) 94.6683 93.9197
3517 9.2313 94(10) 94.6305 93.8974
3518 9.2333 96(10) 94.5961 93.8752
3519 9.2353 94(10) 94.5649 93.8529
3520 9.2373 88(9) 94.5366 93.8307
3521 9.2393 94(10) 94.5109 93.8085
3522 9.2413 107(10) 94.4877 93.7862
3523 9.2433 102(10) 94.4668 93.7640
3524 9.2453 97(10) 94.4481 93.7419
3525 9.2473 90(9) 94.4316 93.7197
3526 9.2493 103(10) 94.4173 93.6975
3527 9.2513 96(10) 94.4053 93.6753
3528 9.2533 92(10) 94.3956 93.6532
3529 9.2553 96(10) 94.3885 93.6311
3530 9.2573 100(10) 94.3844 93.6089
3531 9.2593 91(10) 94.3837 93.5868
3532 9.2613 96(10) 94.3874 93.5647
3533 9.2633 85(9) 94.3970 93.5426
3534 9.2653 93(10) 94.4149 93.5205
3535 9.2673 100(10) 94.4452 93.4984
3536 9.2693 102(10) 94.4942 93.4763
3537 9.2713 99(10) 94.5716 93.4543
3538 9.2733 91(10) 94.6914 93.4322
3539 9.2753 101(10) 94.8717 93.4102
3540 9.2773 101(10) 95.1333 93.3881
3541 9.2793 98(10) 95.4952 93.3661
3542 9.2813 93(10) 96.0068 93.3441
3543 9.2833 92(10) 96.5870 93.3221
3544 9.2853 96(10) 97.2435 93.3001
3545 9.2873 97(10) 97.9197 93.2781
3546 9.2893 95(10) 98.5359 93.2562
3547 9.2913 93(10) 98.9998 93.2342
3548 9.2933 99(10) 99.2257 93.2122
3549 9.2953 103(10) 99.1642 93.1903
3550 9.2973 100(10) 98.8301 93.1684
3551 9.2993 93(10) 98.3108 93.1464
3552 9.3013 99(10) 97.7179 93.1245
3553 9.3033 99(10) 97.1457 93.1026
3554 9.3053 98(10) 96.6570 93.0807
3555 9.3073 101(10) 96.2580 93.0588
3556 9.3093 101(10) 95.9555 93.0369
3557 9.3113 91(10) 95.7401 93.0151
3558 9.3133 91(10) 95.6010 92.9932
3559 9.3153 105(10) 95.5279 92.9714
3560 9.3173 100(10) 95.5123 92.9495
3561 9.3193 101(10) 95.5474 92.9277
3562 9.3213 96(10) 95.6283 92.9059
3563 9.3233 97(10) 95.7528 92.8841
3564 9.3253 97(10) 95.9231 92.8623
3565 9.3273 93(10) 96.1472 92.8405
3566 9.3293 98(10) 96.4423 92.8187
3567 9.3313 92(10) 96.8396 92.7969
3568 9.3333 99(10) 97.3911 92.7752
3569 9.3353 96(10) 98.1814 92.7534
3570 9.3373 95(10) 99.3406 92.7317
3571 9.3393 96(10) 101.0562 92.7099
3572 9.3413 103(10) 103.5772 92.6882
3573 9.3433 103(10) 107.1989 92.6665
3574 9.3453 107(10) 112.2055 92.6448
3575 9.3473 109(10) 118.7587 92.6231
3576 9.3493 124(11) 126.9124 92.6014
3577 9.3513 132(11) 136.2979 92.5798
3578 9.3533 141(12) 146.2032 92.5581
3579 9.3553 150(12) 155.5660 92.5364
3580 9.3573 162(13) 163.1076 92.5148
3581 9.3593 167(13) 167.5586 92.4932
3582 9.3613 178(13) 168.0580 92.4715
3583 9.3633 171(13) 164.5882 92.4499
3584 9.3653 164(13) 158.1628 92.4283
3585 9.3673 151(12) 150.4222 92.4067
3586 9.3693 141(12) 142.9308 92.3851
3587 9.3713 132(11) 136.7760 92.3636
3588 9.3733 129(11) 132.5547 92.3420
3589 9.3753 125(11) 130.5990 92.3204
3590 9.3773 122(11) 131.1828 92.2989
3591 9.3793 122(11) 134.6411 92.2774
3592 9.3813 127(11) 141.3710 92.2558
3593 9.3833 147(12) 151.7109 92.2343
3594 9.3853 153(12) 165.6709 92.2128
3595 9.3873 162(13) 182.6739 92.1913
3596 9.3893 199(14) 201.3466 92.1698
3597 9.3913 210(14) 219.5386 92.1483
3598 9.3933 254(16) 234.5599 92.1269
3599 9.3953 258(16) 243.6416 92.1054
3600 9.3973 276(17) 244.6433 92.0840
3601 9.3993 250(16) 237.0094 92.0625
3602 9.4013 237(15) 222.3019 92.0411
3603 9.4033 207(14) 203.6078 92.0197
3604 9.4053 186(14) 184.1113 91.9983
3605 9.4073 160(13) 166.0371 91.9769
3606 9.4093 148(12) 150.4586 91.9555
3607 9.4113 132(12) 137.6439 91.9341
3608 9.4133 120(11) 127.4026 91.9127
3609 9.4153 121(11) 119.3942 91.8914
3610 9.4173 117(11) 113.2625 91.8700
3611 9.4193 113(11) 108.6815 91.8487
3612 9.4213 108(10) 105.3590 91.8273
3613 9.4233 100(10) 103.0339 91.8060
3614 9.4253 103(10) 101.4866 91.7847
3615 9.4273 103(10) 100.5459 91.7634
3616 9.4293 96(10) 100.1066 91.7421
3617 9.4313 101(10) 100.1329 91.7208
3618 9.4333 99(10) 100.6535 91.6996
3619 9.4353 109(10) 101.7445 91.6783
3620 9.4373 97(10) 103.4957 91.6570
3621 9.4393 107(10) 105.9689 91.6358
3622 9.4413 105(10) 109.1420 91.6146
3623 9.4433 109(10) 112.8620 91.5933
3624 9.4453 114(11) 116.8190 91.5721
3625 9.4473 123(11) 120.5578 91.5509
3626 9.4493 121(11) 123.5325 91.5297
3627 9.4513 128(11) 125.2000 91.5085
3628 9.4533 120(11) 125.1834 91.4874
3629 9.4553 129(11) 123.4520 91.4662
3630 9.4573 116(11) 120.4049 91.4450
3631 9.4593 107(10) 116.7157 91.4239
3632 9.4613 104(10) 113.0363 91.4027
3633 9.4633 109(10) 109.8061 91.3816
3634 9.4653 110(11) 107.2116 91.3605
3635 9.4673 99(10) 105.2497 91.3394
3636 9.4693 103(10) 103.8242 91.3183
3637 9.4713 103(10) 102.7691 91.2972
3638 9.4733 108(10) 101.9110 91.2761
3639 9.4753 114(11) 101.0923 91.2551
3640 9.4773 105(10) 100.2044 91.2340
3641 9.4793 97(10) 99.2145 91.2129
3642 9.4813 100(10) 98.1664 91.1919
3643 9.4833 107(10) 97.1392 91.1709
3644 9.4853 101(10) 96.2002 91.1499
3645 9.4873 101(10) 95.3837 91.1288
3646 9.4893 102(10) 94.6969 91.1078
3647 9.4913 98(10) 94.1294 91.0869
3648 9.4933 95(10) 93.6650 91.0659
3649 9.4953 98(10) 93.2874 91.0449
3650 9.4973 90(9) 92.9820 91.0239
3651 9.4993 87(9) 92.7358 91.0030
3652 9.5013 90(9) 92.5372 90.9820
3653 9.5033 95(10) 92.3760 90.9611
3654 9.5053 111(11) 92.2429 90.9402
3655 9.5073 96(10) 92.1304 90.9193
3656 9.5093 97(10) 92.0327 90.8984
3657 9.5113 97(10) 91.9456 90.8775
3658 9.5133 90(9) 91.8663 90.8566
3659 9.5153 88(9) 91.7930 90.8357
3660 9.5173 96(10) 91.7246 90.8149
3661 9.5193 95(10) 91.6602 90.7940
3662 9.5213 93(10) 91.5994 90.7732
3663 9.5233 91(10) 91.5416 90.7523
3664 9.5253 92(10) 91.4867 90.7315
3665 9.5273 99(10) 91.4342 90.7107
3666 9.5293 91(10) 91.3840 90.6899
3667 9.5313 98(10) 91.3358 90.6691
3668 9.5333 94(10) 91.2894 90.6483
3669 9.5353 94(10) 91.1591 90.6275
3670 9.5373 92(10) 91.1179 90.6068
3671 9.5393 87(9) 91.0779 90.5860
3672 9.5413 96(10) 91.0390 90.5652
3673 9.5433 89(9) 91.0013 90.5445
3674 9.5453 99(10) 90.9646 90.5238
3675 9.5473 85(9) 91.3388 90.5031
3676 9.5493 91(10) 91.3131 90.4824
3677 9.5513 87(9) 91.2885 90.4616
3678 9.5533 93(10) 91.2579 90.4410
3679 9.5553 91(10) 91.2355 90.4203
3680 9.5573 90(9) 91.2141 90.3996
3681 9.5593 85(9) 91.1936 90.3790
3682 9.5613 96(10) 91.1741 90.3583
3683 9.5633 94(10) 91.1555 90.3377
3684 9.5653 87(9) 91.1377 90.3170
3685 9.5673 90(9) 91.1209 90.2964
3686 9.5693 84(9) 91.1050 90.2758
3687 9.5713 88(9) 90.9085 90.2552
3688 9.5733 92(10) 90.9679 90.2346
3689 9.5753 90(9) 90.9602 90.2140
3690 9.5773 90(9) 90.9534 90.1934
3691 9.5793 91(10) 90.9475 90.1729
3692 9.5813 93(10) 90.9424 90.1523
3693 9.5833 96(10) 90.9383 90.1318
3694 9.5853 92(10) 90.9351 90.1113
3695 9.5873 94(10) 90.9329 90.0907
3696 9.5893 97(10) 90.9317 90.0702
3697 9.5913 89(9) 90.9317 90.0497
3698 9.5933 95(10) 90.9554 90.0292
3699 9.5953 92(10) 90.9581 90.0087
3700 9.5973 93(10) 90.9621 89.9883
3701 9.5993 96(10) 90.9674 89.9678
3702 9.6013 95(10) 90.9742 89.9473
3703 9.6033 90(9) 90.9824 89.9269
3704 9.6053 94(10) 90.9922 89.9065
3705 9.6073 90(9) 91.0036 89.8860
3706 9.6093 91(10) 91.0168 89.8656
3707 9.6113 96(10) 91.0318 89.8452
3708 9.6133 101(10) 91.0489 89.8248
3709 9.6153 90(9) 91.0680 89.8044
3710 9.6173 100(10) 91.0895 89.7840
3711 9.6193 87(9) 91.1133 89.7637
3712 9.6213 95(10) 91.1398 89.7433
3713 9.6233 89(9) 91.1690 89.7230
3714 9.6253 90(9) 91.2013 89.7026
3715 9.6273 86(9) 91.2319 89.6823
3716 9.6293 92(10) 91.2381 89.6620
3717 9.6313 91(10) 91.2816 89.6417
3718 9.6333 91(10) 91.3292 89.6213
3719 9.6353 87(9) 91.3812 89.6011
3720 9.6373 93(10) 91.4379 89.5808
3721 9.6393 91(10) 91.4998 89.5605
3722 9.6413 94(10) 91.5682 89.5403
3723 9.6433 93(10) 91.6419 89.5200
3724 9.6453 99(10) 91.7225 89.4997
3725 9.6473 106(10) 91.8103 89.4795
3726 9.6493 95(10) 91.9064 89.4593
3727 9.6513 93(10) 92.0113 89.4391
3728 9.6533 92(10) 92.1195 89.4189
3729 9.6553 92(10) 92.2454 89.3987
3730 9.6573 96(10) 92.3834 89.3785
3731 9.6593 89(9) 92.5348 89.3583
3732 9.6613 92(10) 92.7009 89.3382
3733 9.6633 95(10) 92.8835 89.3180
3734 9.6653 97(10) 93.0844 89.2979
3735 9.6673 100(10) 93.3058 89.2777
3736 9.6693 99(10) 93.5502 89.2576
3737 9.6713 95(10) 93.8205 89.2375
3738 9.6733 90(10) 94.1205 89.2174
3739 9.6753 101(10) 94.4544 89.1973
3740 9.6773 94(10) 94.8281 89.1772
3741 9.6793 87(9) 95.2491 89.1571
3742 9.6813 98(10) 95.7277 89.1371
3743 9.6833 97(10) 96.2785 89.1170
3744 9.6853 96(10) 96.9229 89.0969
3745 9.6873 93(10) 97.6918 89.0769
3746 9.6893 105(10) 98.6345 89.0569
3747 9.6913 98(10) 99.8286 89.0369
3748 9.6933 97(10) 101.3989 89.0169
3749 9.6953 106(10) 103.5457 88.9969
3750 9.6973 111(11) 106.5845 88.9769
3751 9.6993 102(10) 110.9980 88.9569
3752 9.7013 114(11) 117.4772 88.9369
3753 9.7033 128(11) 126.9612 88.9170
3754 9.7053 122(11) 140.5978 88.8970
3755 9.7073 151(12) 159.6109 88.8771
3756 9.7093 156(12) 185.0289 88.8571
3757 9.7113 185(14) 217.3060 88.8372
3758 9.7133 218(15) 255.8107 88.8173
3759 9.7153 277(17) 298.5662 88.7974
3760 9.7173 332(18) 342.0839 88.7775
3761 9.7193 384(20) 381.6114 88.7576
3762 9.7213 448(21) 411.7316 88.7377
3763 9.7233 481(22) 427.3833 88.7179
3764 9.7253 492(22) 425.3983 88.6980
3765 9.7273 463(22) 406.3636 88.6782
3766 9.7293 413(20) 374.4052 88.6584
3767 9.7313 363(19) 336.3898 88.6385
3768 9.7333 309(18) 298.5725 88.6187
3769 9.7353 265(16) 265.1243 88.5989
3770 9.7373 219(15) 237.9674 88.5791
3771 9.7393 217(15) 217.3943 88.5593
3772 9.7413 187(14) 202.6375 88.5395
3773 9.7433 183(14) 192.4084 88.5198
3774 9.7453 178(13) 185.1913 88.5000
3775 9.7473 158(13) 179.4529 88.4803
3776 9.7493 153(12) 173.8499 88.4605
3777 9.7513 160(13) 167.4993 88.4408
3778 9.7533 141(12) 160.2340 88.4211
3779 9.7553 147(12) 152.5471 88.4014
3780 9.7573 137(12) 145.2208 88.3817
3781 9.7593 137(12) 138.8920 88.3620
3782 9.7613 140(12) 133.8473 88.3423
3783 9.7633 135(12) 130.0347 88.3227
3784 9.7653 136(12) 127.1664 88.3030
3785 9.7673 143(12) 124.8376 88.2833
3786 9.7693 136(12) 122.6198 88.2637
3787 9.7713 143(12) 120.1624 88.2441
3788 9.7733 135(12) 117.2893 88.2245
3789 9.7753 120(11) 114.0538 88.2049
3790 9.7773 124(11) 110.8575 88.1852
3791 9.7793 114(11) 107.6198 88.1657
3792 9.7813 106(10) 104.6992 88.1461
3793 9.7833 105(10) 102.1806 88.1265
3794 9.7853 101(10) 100.0701 88.1069
3795 9.7873 96(10) 98.3322 88.0874
3796 9.7893 102(10) 96.9167 88.0678
3797 9.7913 101(10) 95.7740 88.0483
3798 9.7933 95(10) 94.8611 88.0288
3799 9.7953 96(10) 94.1391 88.0093
3800 9.7973 92(10) 93.5742 87.9898
3801 9.7993 95(10) 93.1366 87.9703
3802 9.8013 106(10) 92.8011 87.9508
3803 9.8033 94(10) 92.5467 87.9313
3804 9.8053 91(10) 92.3573 87.9118
3805 9.8073 95(10) 92.2195 87.8924
3806 9.8093 92(10) 92.1213 87.8729
3807 9.8113 88(9) 92.0507 87.8535
3808 9.8133 90(9) 91.9947 87.8341
3809 9.8153 95(10) 91.9396 87.8147
3810 9.8173 87(9) 91.8718 87.7953
3811 9.8193 83(9) 91.7806 87.7759
3812 9.8213 92(10) 91.6614 87.7565
3813 9.8233 87(9) 91.5184 87.7371
3814 9.8253 93(10) 91.3631 87.7177
3815 9.8273 85(9) 91.2091 87.6984
3816 9.8293 95(10) 91.0674 87.6790
3817 9.8313 92(10) 90.9442 87.6597
3818 9.8333 88(9) 90.8419 87.6404
3819 9.8353 93(10) 90.7605 87.6210
3820 9.8373 98(10) 90.6990 87.6017
3821 9.8393 87(9) 90.7283 87.5824
3822 9.8413 94(10) 90.7040 87.5631
3823 9.8433 87(9) 90.6958 87.5439
3824 9.8453 102(10) 90.7029 87.5246
3825 9.8473 96(10) 90.7244 87.5053
3826 9.8493 92(10) 90.7602 87.4861
3827 9.8513 96(10) 90.8099 87.4668
3828 9.8533 103(10) 90.8740 87.4476
3829 9.8553 92(10) 90.9531 87.4284
3830 9.8573 95(10) 91.0485 87.4092
3831 9.8593 96(10) 91.1621 87.3900
3832 9.8613 92(10) 91.2965 87.3708
3833 9.8633 93(10) 91.4553 87.3516
3834 9.8653 92(10) 91.6439 87.3324
3835 9.8673 105(10) 91.8698 87.3133
3836 9.8693 102(10) 92.1444 87.2941
3837 9.8713 102(10) 92.4850 87.2749
3838 9.8733 109(10) 92.9190 87.2558
3839 9.8753 113(11) 93.4900 87.2367
3840 9.8773 106(10) 94.2671 87.2176
3841 9.8793 115(11) 95.3590 87.1985
3842 9.8813 108(10) 96.9306 87.1794
3843 9.8833 116(11) 99.2232 87.1603
3844 9.8853 131(11) 102.5618 87.1412
3845 9.8873 139(12) 107.3572 87.1221
3846 9.8893 143(12) 114.0650 87.1031
3847 9.8913 156(12) 123.1045 87.0840
3848 9.8933 176(13) 134.7290 87.0650
3849 9.8953 184(14) 148.8754 87.0460
3850 9.8973 199(14) 164.9915 87.0270
3851 9.8993 208(14) 181.9995 87.0079
3852 9.9013 212(15) 198.3015 86.9889
3853 9.9033 226(15) 211.9420 86.9699
3854 9.9053 211(15) 220.5387 86.9510
3855 9.9073 204(14) 223.1823 86.9320
3856 9.9093 207(14) 218.8779 86.9130
3857 9.9113 195(14) 208.4753 86.8941
3858 9.9133 188(14) 194.0708 86.8751
3859 9.9153 182(14) 178.1288 86.8562
3860 9.9173 166(13) 162.6332 86.8373
3861 9.9193 156(13) 148.7692 86.8184
3862 9.9213 165(13) 137.0316 86.7995
3863 9.9233 149(12) 127.5038 86.7806
3864 9.9253 152(12) 120.0532 86.7617
3865 9.9273 127(11) 114.5056 86.7428
3866 9.9293 138(12) 110.7196 86.7240
3867 9.9313 140(12) 108.5577 86.7051
3868 9.9333 131(11) 108.1816 86.6863
3869 9.9353 125(11) 109.6532 86.6674
3870 9.9373 137(12) 113.2085 86.6486
3871 9.9393 126(11) 119.1604 86.6298
3872 9.9413 131(11) 127.8169 86.6110
3873 9.9433 146(12) 139.3489 86.5922
3874 9.9453 161(13) 153.6243 86.5734
3875 9.9473 171(13) 170.0534 86.5546
3876 9.9493 185(14) 187.5093 86.5359
3877 9.9513 217(15) 204.3177 86.5171
3878 9.9533 263(16) 218.4368 86.4984
3879 9.9553 275(17) 227.8007 86.4796
3880 9.9573 274(17) 230.6537 86.4609
3881 9.9593 270(16) 226.2709 86.4422
3882 9.9613 262(16) 215.4242 86.4235
3883 9.9633 240(15) 200.2308 86.4048
3884 9.9653 215(15) 183.2399 86.3861
3885 9.9673 182(14) 166.5544 86.3674
3886 9.9693 159(13) 151.4570 86.3487
3887 9.9713 141(12) 138.5003 86.3301
3888 9.9733 129(11) 127.7629 86.3114
3889 9.9753 122(11) 119.1034 86.2928
3890 9.9773 113(11) 112.2309 86.2742
3891 9.9793 103(10) 106.9013 86.2555
3892 9.9813 106(10) 102.9293 86.2369
3893 9.9833 104(10) 99.9510 86.2183
3894 9.9853 94(10) 97.8157 86.1997
3895 9.9873 99(10) 96.3329 86.1812
3896 9.9893 95(10) 95.3487 86.1626
3897 9.9913 90(10) 94.7502 86.1440
3898 9.9933 93(10) 94.4739 86.1255
3899 9.9953 93(10) 94.5078 86.1069
3900 9.9973 93(10) 94.8928 86.0884
3901 9.9993 87(9) 95.7217 86.0699
3902 10.0013 98(10) 97.1368 86.0513
3903 10.0033 96(10) 99.3130 86.0328
3904 10.0053 96(10) 102.4383 86.0144
3905 10.0073 100(10) 106.6594 85.9959
3906 10.0093 107(10) 112.0253 85.9774
3907 10.0113 108(10) 118.4193 85.9589
3908 10.0133 120(11) 125.5132 85.9405
3909 10.0153 118(11) 132.7390 85.9220
3910 10.0173 145(12) 139.3444 85.9036
3911 10.0193 167(13) 144.4650 85.8852
3912 10.0213 177(13) 147.2724 85.8667
3913 10.0233 176(13) 147.1956 85.8483
3914 10.0253 172(13) 144.1784 85.8299
3915 10.0273 156(12) 138.7875 85.8115
3916 10.0293 134(12) 132.0178 85.7932
3917 10.0313 131(11) 124.8766 85.7748
3918 10.0333 123(11) 118.1030 85.7564
3919 10.0353 115(11) 112.1010 85.7381
3920 10.0373 98(10) 107.0141 85.7198
3921 10.0393 105(10) 102.8309 85.7014
3922 10.0413 96(10) 99.4666 85.6831
3923 10.0433 93(10) 96.8183 85.6648
3924 10.0453 96(10) 94.7779 85.6465
3925 10.0473 89(9) 93.3177 85.6282
3926 10.0493 93(10) 92.2000 85.6099
3927 10.0513 98(10) 91.4112 85.5916
3928 10.0533 90(9) 90.8783 85.5734
3929 10.0553 90(9) 90.5448 85.5551
3930 10.0573 91(10) 90.4524 85.5369
3931 10.0593 93(10) 90.4299 85.5187
3932 10.0613 78(9) 90.5648 85.5004
3933 10.0633 91(10) 90.8938 85.4822
3934 10.0653 85(9) 91.4829 85.4640
3935 10.0673 84(9) 92.4284 85.4458
3936 10.0693 83(9) 93.8503 85.4276
3937 10.0713 88(9) 95.8815 85.4095
3938 10.0733 91(10) 98.6403 85.3913
3939 10.0753 95(10) 102.1922 85.3731
3940 10.0773 107(10) 106.5048 85.3550
3941 10.0793 110(11) 111.4103 85.3369
3942 10.0813 108(10) 116.5758 85.3187
3943 10.0833 119(11) 121.5273 85.3006
3944 10.0853 126(11) 125.6861 85.2825
3945 10.0873 132(12) 128.4513 85.2644
3946 10.0893 138(12) 129.3294 85.2463
3947 10.0913 145(12) 128.1100 85.2282
3948 10.0933 134(12) 124.8418 85.2102
3949 10.0953 120(11) 120.4437 85.1921
3950 10.0973 119(11) 115.4789 85.1741
3951 10.0993 108(10) 110.5610 85.1560
3952 10.1013 100(10) 106.0760 85.1380
3953 10.1033 98(10) 102.2007 85.1200
3954 10.1053 92(10) 98.9710 85.1020
3955 10.1073 94(10) 96.3475 85.0840
3956 10.1093 103(10) 94.2647 85.0660
3957 10.1113 93(10) 92.6465 85.0480
3958 10.1133 88(9) 91.4208 85.0300
3959 10.1153 88(9) 90.5195 85.0121
3960 10.1173 87(9) 89.8794 84.9941
3961 10.1193 97(10) 89.4434 84.9762
3962 10.1213 96(10) 89.1635 84.9582
3963 10.1233 90(9) 89.0020 84.9403
3964 10.1253 88(9) 88.9333 84.9224
3965 10.1273 90(10) 88.9444 84.9045
3966 10.1293 90(9) 89.0344 84.8866
3967 10.1313 86(9) 89.2164 84.8687
3968 10.1333 87(9) 89.5190 84.8508
3969 10.1353 95(10) 89.9902 84.8330
3970 10.1373 88(9) 90.7035 84.8151
3971 10.1393 93(10) 91.7627 84.7973
3972 10.1413 94(10) 93.3053 84.7794
3973 10.1433 96(10) 95.3274 84.7616
3974 10.1453 93(10) 98.5845 84.7438
3975 10.1473 110(10) 102.6383 84.7260
3976 10.1493 112(11) 107.8314 84.7082
3977 10.1513 120(11) 114.1852 84.6904
3978 10.1533 113(11) 121.5617 84.6726
3979 10.1553 133(12) 129.6203 84.6549
3980 10.1573 134(12) 137.8031 84.6371
3981 10.1593 148(12) 145.3701 84.6193
3982 10.1613 146(12) 151.4804 84.6016
3983 10.1633 134(12) 155.3649 84.5839
3984 10.1653 132(12) 156.4815 84.5662
3985 10.1673 142(12) 154.6033 84.5485
3986 10.1693 128(11) 149.9750 84.5308
3987 10.1713 124(11) 143.2802 84.5131
3988 10.1733 125(11) 135.4920 84.4954
3989 10.1753 122(11) 127.5465 84.4777
3990 10.1773 109(10) 120.1240 84.4600
3991 10.1793 108(10) 113.5950 84.4424
3992 10.1813 108(10) 108.0872 84.4248
3993 10.1833 114(11) 103.5799 84.4071
3994 10.1853 106(10) 99.9795 84.3895
3995 10.1873 103(10) 97.1720 84.3719
3996 10.1893 101(10) 95.0365 84.3543
3997 10.1913 98(10) 93.4607 84.3367
3998 10.1933 98(10) 92.3420 84.3191
3999 10.1953 97(10) 91.5902 84.3015
4000 10.1973 94(10) 91.1301 84.2840
4001 10.1993 93(10) 90.9060 84.2664
4002 10.2013 95(10) 90.8856 84.2489
4003 10.2033 88(9) 91.0636 84.2313
4004 10.2053 94(10) 91.4653 84.2138
4005 10.2073 96(10) 92.1522 84.1963
4006 10.2093 101(10) 93.2264 84.1788
4007 10.2113 97(10) 94.7633 84.1613
4008 10.2133 105(10) 97.0959 84.1438
4009 10.2153 104(10) 100.3733 84.1263
4010 10.2173 108(10) 104.8167 84.1088
4011 10.2193 114(11) 110.6145 84.0914
4012 10.2213 123(11) 117.8648 84.0739
4013 10.2233 127(11) 126.5244 84.0565
4014 10.2253 143(12) 136.3706 84.0391
4015 10.2273 150(12) 146.9887 84.0217
4016 10.2293 170(13) 157.7590 84.0042
4017 10.2313 164(13) 167.9253 83.9868
4018 10.2333 193(14) 176.6675 83.9695
4019 10.2353 193(14) 183.2811 83.9521
4020 10.2373 196(14) 187.3674 83.9347
4021 10.2393 197(14) 188.8701 83.9173
4022 10.2413 199(14) 187.8831 83.9000
4023 10.2433 184(14) 184.4399 83.8826
4024 10.2453 177(13) 178.5217 83.8653
4025 10.2473 168(13) 170.2967 83.8480
4026 10.2493 162(13) 160.3405 83.8307
4027 10.2513 147(12) 149.5735 83.8134
4028 10.2533 141(12) 138.9511 83.7961
4029 10.2553 133(12) 129.2037 83.7788
4030 10.2573 124(11) 120.7174 83.7615
4031 10.2593 122(11) 113.6079 83.7443
4032 10.2613 100(10) 107.8166 83.7270
4033 10.2633 105(10) 103.1978 83.7098
4034 10.2653 98(10) 99.5789 83.6925
4035 10.2673 102(10) 96.7899 83.6753
4036 10.2693 93(10) 94.6803 83.6581
4037 10.2713 92(10) 93.1137 83.6409
4038 10.2733 85(9) 91.9724 83.6237
4039 10.2753 88(9) 91.1561 83.6065
4040 10.2773 97(10) 90.5821 83.5893
4041 10.2793 82(9) 90.1349 83.5722
4042 10.2813 85(9) 89.8695 83.5550
4043 10.2833 95(10) 89.7018 83.5378
4044 10.2853 81(9) 89.6114 83.5207
4045 10.2873 91(10) 89.5874 83.5036
4046 10.2893 87(9) 89.6266 83.4865
4047 10.2913 86(9) 89.7315 83.4693
4048 10.2933 81(9) 89.9111 83.4522
4049 10.2953 84(9) 90.1815 83.4352
4050 10.2973 83(9) 90.5703 83.4181
4051 10.2993 84(9) 91.1217 83.4010
4052 10.3013 88(9) 91.9060 83.3839
4053 10.3033 90(9) 93.0328 83.3669
4054 10.3053 94(10) 94.6679 83.3498
4055 10.3073 92(10) 97.0538 83.3328
4056 10.3093 95(10) 100.5208 83.3158
4057 10.3113 103(10) 105.4978 83.2988
4058 10.3133 100(10) 112.4869 83.2818
4059 10.3153 114(11) 122.0030 83.2648
4060 10.3173 122(11) 134.4664 83.2478
4061 10.3193 131(11) 150.0617 83.2308
4062 10.3213 143(12) 168.5426 83.2139
4063 10.3233 174(13) 189.1449 83.1969
4064 10.3253 198(14) 210.5061 83.1800
4065 10.3273 227(15) 230.7322 83.1630
4066 10.3293 257(16) 247.5778 83.1461
4067 10.3313 278(17) 258.7591 83.1292
4068 10.3333 293(17) 262.4427 83.1123
4069 10.3353 281(17) 257.9167 83.0954
4070 10.3373 267(16) 245.9960 83.0785
4071 10.3393 247(16) 228.9798 83.0616
4072 10.3413 207(14) 209.6695 83.0447
4073 10.3433 187(14) 190.4480 83.0279
4074 10.3453 170(13) 172.8253 83.0110
4075 10.3473 148(12) 157.5320 82.9942
4076 10.3493 144(12) 144.6223 82.9774
4077 10.3513 133(12) 133.8832 82.9605
4078 10.3533 119(11) 125.0233 82.9437
4079 10.3553 107(10) 117.6747 82.9269
4080 10.3573 104(10) 111.4970 82.9101
4081 10.3593 100(10) 106.4294 82.8934
4082 10.3613 102(10) 102.2807 82.8766
4083 10.3633 94(10) 98.9349 82.8598
4084 10.3653 93(10) 96.2715 82.8431
4085 10.3673 96(10) 94.1644 82.8263
4086 10.3693 93(10) 92.4940 82.8096
4087 10.3713 87(9) 91.1581 82.7929
4088 10.3733 87(9) 90.0762 82.7762
4089 10.3753 86(9) 89.1904 82.7595
4090 10.3773 95(10) 88.4575 82.7428
4091 10.3793 90(10) 87.8469 82.7261
4092 10.3813 92(10) 87.3351 82.7094
4093 10.3833 81(9) 86.9034 82.6927
4094 10.3853 85(9) 86.5361 82.6761
4095 10.3873 91(10) 86.2209 82.6594
4096 10.3893 87(9) 85.9468 82.6428
4097 10.3913 82(9) 85.7519 82.6262
4098 10.3933 78(9) 85.5384 82.6096
4099 10.3953 86(9) 85.3466 82.5930
4100 10.3973 86(9) 85.1731 82.5764
4101 10.3993 85(9) 85.0150 82.5598
4102 10.4013 86(9) 84.8703 82.5432
4103 10.4033 81(9) 84.7374 82.5266
4104 10.4053 82(9) 84.6148 82.5101
4105 10.4073 83(9) 84.5015 82.4935
4106 10.4093 83(9) 84.3964 82.4770
4107 10.4113 79(9) 84.2987 82.4604
4108 10.4133 77(9) 84.2434 82.4439
4109 10.4153 76(9) 84.1593 82.4274
4110 10.4173 80(9) 84.0807 82.4109
4111 10.4193 84(9) 84.0071 82.3944
4112 10.4213 86(9) 83.9381 82.3780
4113 10.4233 78(9) 83.8735 82.3615
4114 10.4253 89(9) 83.8127 82.3450
4115 10.4273 83(9) 83.6849 82.3286
4116 10.4293 80(9) 83.6326 82.3121
4117 10.4313 76(9) 83.5835 82.2957
4118 10.4333 84(9) 83.5374 82.2793
4119 10.4353 78(9) 83.4940 82.2629
4120 10.4373 83(9) 83.3750 82.2465
4121 10.4393 85(9) 83.3384 82.2301
4122 10.4413 79(9) 83.3043 82.2137
4123 10.4433 76(9) 83.2724 82.1973
4124 10.4453 80(9) 83.2427 82.1809
4125 10.4473 77(9) 83.2152 82.1646
4126 10.4493 82(9) 83.1899 82.1482
4127 10.4513 83(9) 83.1667 82.1319
4128 10.4533 83(9) 83.1457 82.1156
4129 10.4553 76(9) 83.1268 82.0993
4130 10.4573 78(9) 83.1101 82.0829
4131 10.4593 76(9) 83.0956 82.0667
4132 10.4613 79(9) 83.0835 82.0504
4133 10.4633 82(9) 83.0736 82.0341
4134 10.4653 71(8) 83.0663 82.0178
4135 10.4673 76(9) 83.0615 82.0015
4136 10.4693 82(9) 83.0596 81.9853
4137 10.4713 84(9) 83.0605 81.9691
4138 10.4733 78(9) 83.0646 81.9528
4139 10.4753 82(9) 83.0721 81.9366
4140 10.4773 81(9) 83.0834 81.9204
4141 10.4793 85(9) 83.0990 81.9042
4142 10.4813 83(9) 83.1194 81.8880
4143 10.4833 79(9) 83.1454 81.8718
4144 10.4853 80(9) 83.1780 81.8557
4145 10.4873 80(9) 83.2188 81.8395
4146 10.4893 78(9) 83.2699 81.8233
4147 10.4913 77(9) 83.3346 81.8072
4148 10.4933 80(9) 83.4343 81.7911
4149 10.4953 82(9) 83.5439 81.7749
4150 10.4973 79(9) 83.6908 81.7588
4151 10.4993 87(9) 83.8924 81.7427
4152 10.5013 81(9) 84.1737 81.7266
4153 10.5033 77(9) 84.5700 81.7105
4154 10.5053 77(9) 85.1276 81.6945
4155 10.5073 82(9) 85.9047 81.6784
4156 10.5093 81(9) 86.9676 81.6624
4157 10.5113 81(9) 88.3829 81.6463
4158 10.5133 86(9) 90.2064 81.6303
4159 10.5153 87(9) 92.4675 81.6142
4160 10.5173 95(10) 95.1561 81.5982
4161 10.5193 101(10) 98.2059 81.5822
4162 10.5213 100(10) 101.4968 81.5662
4163 10.5233 106(10) 104.8530 81.5502
4164 10.5253 103(10) 108.0538 81.5342
4165 10.5273 104(10) 110.6408 81.5183
4166 10.5293 119(11) 112.8304 81.5023
4167 10.5313 110(10) 114.2633 81.4864
4168 10.5333 114(11) 114.9135 81.4704
4169 10.5353 121(11) 114.8379 81.4545
4170 10.5373 112(11) 114.0967 81.4386
4171 10.5393 109(10) 112.7095 81.4227
4172 10.5413 115(11) 110.6831 81.4068
4173 10.5433 116(11) 108.0841 81.3909
4174 10.5453 112(11) 105.1288 81.3750
4175 10.5473 101(10) 102.0008 81.3591
4176 10.5493 98(10) 98.9818 81.3433
4177 10.5513 94(10) 96.2850 81.3274
4178 10.5533 90(9) 94.0139 81.3116
4179 10.5553 88(9) 92.2218 81.2957
4180 10.5573 91(10) 90.9295 81.2799
4181 10.5593 84(9) 90.1526 81.2641
4182 10.5613 89(9) 89.9156 81.2483
4183 10.5633 91(10) 90.2617 81.2325
4184 10.5653 93(10) 91.2507 81.2167
4185 10.5673 92(10) 92.9384 81.2009
4186 10.5693 97(10) 95.3666 81.1851
4187 10.5713 100(10) 98.5224 81.1694
4188 10.5733 106(10) 102.3192 81.1536
4189 10.5753 106(10) 106.5998 81.1379
4190 10.5773 114(11) 111.0261 81.1222
4191 10.5793 119(11) 115.2581 81.1065
4192 10.5813 108(10) 118.8846 81.0908
4193 10.5833 109(10) 121.5139 81.0750
4194 10.5853 108(10) 122.8618 81.0594
4195 10.5873 107(10) 122.8766 81.0437
4196 10.5893 113(11) 121.8089 81.0280
4197 10.5913 107(10) 120.1581 81.0124
4198 10.5933 104(10) 118.4868 80.9967
4199 10.5953 107(10) 117.2255 80.9811
4200 10.5973 117(11) 116.5735 80.9654
4201 10.5993 111(11) 116.4912 80.9498
4202 10.6013 115(11) 116.7537 80.9342
4203 10.6033 109(10) 117.0183 80.9186
4204 10.6053 109(10) 116.8998 80.9030
4205 10.6073 105(10) 116.0551 80.8874
4206 10.6093 108(10) 114.2809 80.8718
4207 10.6113 104(10) 111.5997 80.8563
4208 10.6133 103(10) 108.2545 80.8407
4209 10.6153 96(10) 104.6056 80.8252
4210 10.6173 103(10) 100.9920 80.8096
4211 10.6193 99(10) 97.6496 80.7941
4212 10.6213 93(10) 94.7009 80.7786
4213 10.6233 87(9) 92.1815 80.7631
4214 10.6253 80(9) 90.0797 80.7476
4215 10.6273 77(9) 88.3559 80.7321
4216 10.6293 80(9) 86.9638 80.7166
4217 10.6313 81(9) 85.8570 80.7012
4218 10.6333 78(9) 84.9913 80.6857
4219 10.6353 84(9) 84.3247 80.6702
4220 10.6373 78(9) 83.8188 80.6548
4221 10.6393 79(9) 83.4382 80.6394
4222 10.6413 70(8) 83.1525 80.6240
4223 10.6433 85(9) 82.9367 80.6086
4224 10.6453 82(9) 82.7719 80.5932
4225 10.6473 81(9) 82.6447 80.5778
4226 10.6493 78(9) 82.5463 80.5624
4227 10.6513 82(9) 82.4721 80.5470
4228 10.6533 84(9) 82.4208 80.5317
4229 10.6553 74(9) 82.3939 80.5163
4230 10.6573 79(9) 82.3963 80.5010
4231 10.6593 76(9) 82.4366 80.4856
4232 10.6613 73(9) 82.5285 80.4703
4233 10.6633 79(9) 82.6908 80.4550
4234 10.6653 78(9) 82.9492 80.4397
4235 10.6673 74(9) 83.3346 80.4244
4236 10.6693 80(9) 83.8815 80.4091
4237 10.6713 79(9) 84.6224 80.3938
4238 10.6733 85(9) 85.5800 80.3786
4239 10.6753 78(9) 86.7580 80.3633
4240 10.6773 76(9) 88.1286 80.3481
4241 10.6793 84(9) 89.6295 80.3328
4242 10.6813 89(9) 91.1601 80.3176
4243 10.6833 86(9) 92.5870 80.3024
4244 10.6853 86(9) 93.7568 80.2872
4245 10.6873 88(9) 94.5168 80.2720
4246 10.6893 92(10) 94.7456 80.2568
4247 10.6913 92(10) 94.3967 80.2416
4248 10.6933 87(9) 93.5268 80.2264
4249 10.6953 85(9) 92.2856 80.2113
4250 10.6973 79(9) 90.8616 80.1961
4251 10.6993 87(9) 89.4224 80.1810
4252 10.7013 81(9) 88.0837 80.1659
4253 10.7033 84(9) 86.9115 80.1507
4254 10.7053 80(9) 85.9324 80.1356
4255 10.7073 80(9) 85.1526 80.1205
4256 10.7093 86(9) 84.5704 80.1054
4257 10.7113 86(9) 84.1855 80.0904
4258 10.7133 79(9) 84.0046 80.0753
4259 10.7153 78(9) 84.0454 80.0602
4260 10.7173 74(9) 84.3390 80.0452
4261 10.7193 82(9) 84.9307 80.0301
4262 10.7213 85(9) 85.8773 80.0151
4263 10.7233 81(9) 87.2401 80.0001
4264 10.7253 83(9) 89.0713 79.9851
4265 10.7273 83(9) 91.3719 79.9700
4266 10.7293 91(10) 94.1725 79.9551
4267 10.7313 91(10) 97.3378 79.9401
4268 10.7333 91(10) 100.7042 79.9251
4269 10.7353 99(10) 104.0242 79.9101
4270 10.7373 101(10) 106.9937 79.8952
4271 10.7393 102(10) 109.2621 79.8802
4272 10.7413 117(11) 110.5810 79.8653
4273 10.7433 121(11) 110.7400 79.8504
4274 10.7453 112(11) 109.7521 79.8354
4275 10.7473 114(11) 107.8612 79.8205
4276 10.7493 108(10) 105.4753 79.8056
4277 10.7513 106(10) 103.0342 79.7907
4278 10.7533 98(10) 100.8987 79.7759
4279 10.7553 91(10) 99.3114 79.7610
4280 10.7573 89(9) 98.3949 79.7461
4281 10.7593 83(9) 98.1761 79.7313
4282 10.7613 91(10) 98.6017 79.7164
4283 10.7633 96(10) 99.5503 79.7016
4284 10.7653 93(10) 100.8425 79.6868
4285 10.7673 92(10) 102.2531 79.6720
4286 10.7693 97(10) 103.5228 79.6572
4287 10.7713 107(10) 104.3830 79.6424
4288 10.7733 101(10) 104.5902 79.6276
4289 10.7753 110(10) 103.9857 79.6128
4290 10.7773 102(10) 102.5587 79.5981
4291 10.7793 99(10) 100.4648 79.5833
4292 10.7813 101(10) 97.9733 79.5685
4293 10.7833 93(10) 95.3624 79.5538
4294 10.7853 80(9) 92.8040 79.5391
4295 10.7873 86(9) 90.5212 79.5244
4296 10.7893 86(9) 88.5276 79.5097
4297 10.7913 77(9) 86.8345 79.4950
4298 10.7933 85(9) 85.4252 79.4803
4299 10.7953 82(9) 84.2733 79.4656
4300 10.7973 71(8) 83.3460 79.4509
4301 10.7993 78(9) 82.6110 79.4363
4302 10.8013 76(9) 82.0371 79.4216
4303 10.8033 86(9) 81.5945 79.4070
4304 10.8053 73(9) 81.2556 79.3924
4305 10.8073 79(9) 80.9960 79.3777
4306 10.8093 79(9) 80.7607 79.3631
4307 10.8113 77(9) 80.6027 79.3485
4308 10.8133 81(9) 80.4742 79.3339
4309 10.8153 78(9) 80.3664 79.3194
4310 10.8173 74(9) 80.2732 79.3048
4311 10.8193 81(9) 80.1906 79.2902
4312 10.8213 80(9) 80.1162 79.2757
4313 10.8233 77(9) 80.0482 79.2611
4314 10.8253 81(9) 79.9857 79.2466
4315 10.8273 80(9) 79.9279 79.2321
4316 10.8293 75(9) 79.9319 79.2175
4317 10.8313 81(9) 79.8832 79.2030
4318 10.8333 73(9) 79.8377 79.1885
4319 10.8353 77(9) 79.7953 79.1740
4320 10.8373 85(9) 79.7556 79.1596
4321 10.8393 79(9) 79.7184 79.1451
4322 10.8413 77(9) 79.6834 79.1307
4323 10.8433 70(8) 79.6504 79.1162
4324 10.8453 82(9) 79.6193 79.1018
4325 10.8473 76(9) 79.5898 79.0873
4326 10.8493 78(9) 79.5619 79.0729
4327 10.8513 79(9) 79.5354 79.0585
4328 10.8533 81(9) 79.5102 79.0441
4329 10.8553 82(9) 79.4863 79.0297
4330 10.8573 75(9) 79.4636 79.0154
4331 10.8593 81(9) 79.4419 79.0010
4332 10.8613 73(9) 79.4214 78.9866
4333 10.8633 80(9) 79.4020 78.9723
4334 10.8653 70(8) 79.3836 78.9579
4335 10.8673 75(9) 79.3662 78.9436
4336 10.8693 76(9) 79.3498 78.9293
4337 10.8713 73(9) 79.3345 78.9149
4338 10.8733 78(9) 79.3202 78.9006
4339 10.8753 78(9) 79.3071 78.8864
4340 10.8773 77(9) 79.2951 78.8721
4341 10.8793 78(9) 79.3562 78.8578
4342 10.8813 76(9) 79.3483 78.8435
4343 10.8833 81(9) 79.3420 78.8293
4344 10.8853 80(9) 79.3376 78.8150
4345 10.8873 76(9) 79.3355 78.8008
4346 10.8893 71(8) 79.3364 78.7866
4347 10.8913 77(9) 79.3246 78.7723
4348 10.8933 80(9) 79.3347 78.7581
4349 10.8953 76(9) 79.3519 78.7439
4350 10.8973 76(9) 79.3794 78.7298
4351 10.8993 79(9) 79.4218 78.7156
4352 10.9013 85(9) 79.4858 78.7014
4353 10.9033 74(9) 79.5806 78.6872
4354 10.9053 80(9) 79.7185 78.6731
4355 10.9073 78(9) 79.9143 78.6590
4356 10.9093 80(9) 80.1852 78.6448
4357 10.9113 81(9) 80.5479 78.6307
4358 10.9133 80(9) 81.0155 78.6166
4359 10.9153 79(9) 81.5933 78.6025
4360 10.9173 84(9) 82.2740 78.5884
4361 10.9193 86(9) 83.0340 78.5743
4362 10.9213 81(9) 83.8310 78.5602
4363 10.9233 83(9) 84.6062 78.5462
4364 10.9253 87(9) 85.2878 78.5321
4365 10.9273 86(9) 85.7980 78.5181
4366 10.9293 87(9) 86.0673 78.5040
4367 10.9313 85(9) 86.0502 78.4900
4368 10.9333 85(9) 85.7476 78.4760
4369 10.9353 81(9) 85.2022 78.4620
4370 10.9373 90(10) 84.5010 78.4480
4371 10.9393 78(9) 83.7463 78.4340
4372 10.9413 86(9) 82.9912 78.4200
4373 10.9433 77(9) 82.2936 78.4061
4374 10.9453 77(9) 81.6421 78.3921
4375 10.9473 73(9) 81.1164 78.3782
4376 10.9493 76(9) 80.6781 78.3642
4377 10.9513 80(9) 80.3201 78.3503
4378 10.9533 74(9) 80.0342 78.3364
4379 10.9553 69(8) 79.8107 78.3225
4380 10.9573 77(9) 79.6405 78.3086
4381 10.9593 83(9) 79.5147 78.2947
4382 10.9613 78(9) 79.4250 78.2808
4383 10.9633 70(8) 79.3638 78.2669
4384 10.9653 78(9) 79.3246 78.2531
4385 10.9673 76(9) 79.3004 78.2392
4386 10.9693 77(9) 79.2907 78.2254
4387 10.9713 79(9) 79.2909 78.2115
4388 10.9733 70(8) 79.2993 78.1977
4389 10.9753 72(9) 79.3146 78.1839
4390 10.9773 69(8) 79.3367 78.1701
4391 10.9793 77(9) 79.3388 78.1563
4392 10.9813 73(9) 79.3751 78.1425
4393 10.9833 74(9) 79.4192 78.1287
4394 10.9853 77(9) 79.4722 78.1150
4395 10.9873 81(9) 79.5357 78.1012
4396 10.9893 72(8) 79.6123 78.0875
4397 10.9913 77(9) 79.7054 78.0737
4398 10.9933 72(8) 79.8204 78.0600
4399 10.9953 77(9) 79.9651 78.0463
4400 10.9973 77(9) 80.1517 78.0326
4401 10.9993 74(9) 80.3985 78.0189
4402 11.0013 74(9) 80.7324 78.0052
4403 11.0033 82(9) 81.1930 77.9915
4404 11.0053 75(9) 81.8344 77.9778
4405 11.0073 80(9) 82.7294 77.9642
4406 11.0093 81(9) 83.9689 77.9505
4407 11.0113 85(9) 85.6575 77.9369
4408 11.0133 82(9) 87.9032 77.9232
4409 11.0153 92(10) 90.7984 77.9096
4410 11.0173 95(10) 94.3960 77.8960
4411 11.0193 97(10) 98.6736 77.8824
4412 11.0213 98(10) 103.5171 77.8688
4413 11.0233 114(11) 108.6989 77.8552
4414 11.0253 107(10) 113.8803 77.8417
4415 11.0273 131(11) 118.6316 77.8281
4416 11.0293 125(11) 122.4731 77.8145
4417 11.0313 137(12) 124.9320 77.8010
4418 11.0333 134(12) 125.6503 77.7875
4419 11.0353 132(11) 124.4980 77.7739
4420 11.0373 142(12) 121.6593 77.7604
4421 11.0393 135(12) 117.5966 77.7469
4422 11.0413 117(11) 112.8941 77.7334
4423 11.0433 104(10) 108.0814 77.7199
4424 11.0453 100(10) 103.5477 77.7064
4425 11.0473 108(10) 99.5205 77.6930
4426 11.0493 103(10) 96.1125 77.6795
4427 11.0513 93(10) 93.3677 77.6661
4428 11.0533 90(9) 91.3005 77.6526
4429 11.0553 97(10) 89.9244 77.6392
4430 11.0573 89(9) 89.2668 77.6257
4431 11.0593 93(10) 89.3770 77.6123
4432 11.0613 84(9) 90.3221 77.5989
4433 11.0633 91(10) 92.1777 77.5855
4434 11.0653 102(10) 95.0080 77.5722
4435 11.0673 106(10) 98.8377 77.5588
4436 11.0693 109(10) 103.6211 77.5454
4437 11.0713 118(11) 109.2002 77.5321
4438 11.0733 107(10) 115.2976 77.5187
4439 11.0753 128(11) 121.5044 77.5054
4440 11.0773 122(11) 127.3011 77.4921
4441 11.0793 116(11) 132.0999 77.4787
4442 11.0813 116(11) 135.3141 77.4654
4443 11.0833 130(11) 136.4665 77.4521
4444 11.0853 117(11) 135.3304 77.4389
4445 11.0873 116(11) 132.0517 77.4256
4446 11.0893 122(11) 127.1339 77.4123
4447 11.0913 112(11) 121.2710 77.3990
4448 11.0933 109(10) 115.1293 77.3858
4449 11.0953 110(10) 109.2053 77.3726
4450 11.0973 111(11) 103.8125 77.3593
4451 11.0993 106(10) 99.0778 77.3461
4452 11.1013 106(10) 95.0404 77.3329
4453 11.1033 102(10) 91.6731 77.3197
4454 11.1053 98(10) 88.9200 77.3065
4455 11.1073 93(10) 86.7148 77.2933
4456 11.1093 89(9) 84.9893 77.2801
4457 11.1113 84(9) 83.7046 77.2670
4458 11.1133 90(9) 82.7506 77.2538
4459 11.1153 83(9) 82.0990 77.2407
4460 11.1173 86(9) 81.7065 77.2275
4461 11.1193 82(9) 81.5414 77.2144
4462 11.1213 83(9) 81.5828 77.2013
4463 11.1233 83(9) 81.8188 77.1882
4464 11.1253 78(9) 82.2416 77.1751
4465 11.1273 85(9) 82.8418 77.1620
4466 11.1293 88(9) 83.6015 77.1489
4467 11.1313 84(9) 84.4887 77.1359
4468 11.1333 79(9) 85.4524 77.1228
4469 11.1353 87(9) 86.4230 77.1098
4470 11.1373 90(10) 87.3051 77.0967
4471 11.1393 94(10) 88.0246 77.0837
4472 11.1413 87(9) 88.4859 77.0707
4473 11.1433 87(9) 88.6228 77.0577
4474 11.1453 83(9) 88.4019 77.0447
4475 11.1473 88(9) 87.8344 77.0317
4476 11.1493 84(9) 86.9803 77.0187
4477 11.1513 84(9) 85.9384 77.0057
4478 11.1533 80(9) 84.8169 76.9927
4479 11.1553 89(9) 83.7082 76.9798
4480 11.1573 85(9) 82.6750 76.9669
4481 11.1593 81(9) 81.7515 76.9539
4482 11.1613 74(9) 80.9500 76.9410
4483 11.1633 85(9) 80.2702 76.9281
4484 11.1653 78(9) 79.7033 76.9152
4485 11.1673 89(9) 79.2375 76.9023
4486 11.1693 79(9) 78.8598 76.8894
4487 11.1713 73(9) 78.5574 76.8765
4488 11.1733 72(8) 78.3175 76.8636
4489 11.1753 78(9) 78.1287 76.8508
4490 11.1773 75(9) 77.9798 76.8379
4491 11.1793 78(9) 77.8617 76.8251
4492 11.1813 79(9) 77.7665 76.8123
4493 11.1833 81(9) 77.6879 76.7994
4494 11.1853 75(9) 77.6214 76.7866
4495 11.1873 77(9) 77.5635 76.7738
4496 11.1893 79(9) 77.5119 76.7610
4497 11.1913 81(9) 77.4651 76.7482
4498 11.1933 79(9) 77.4220 76.7355
4499 11.1953 82(9) 77.3820 76.7227
4500 11.1973 84(9) 77.3446 76.7100
4501 11.1993 76(9) 77.3113 76.6972
4502 11.2013 71(8) 77.2784 76.6845
4503 11.2033 79(9) 77.2474 76.6717
4504 11.2053 76(9) 77.2182 76.6590
4505 11.2073 73(9) 77.1906 76.6463
4506 11.2093 77(9) 77.1644 76.6336
4507 11.2113 73(9) 77.1397 76.6209
4508 11.2133 75(9) 77.1163 76.6083
4509 11.2153 72(8) 77.0941 76.5956
4510 11.2173 74(9) 77.0731 76.5829
4511 11.2193 73(9) 77.0531 76.5703
4512 11.2213 75(9) 77.0342 76.5577
4513 11.2233 87(9) 77.0294 76.5450
4514 11.2253 72(9) 77.0126 76.5324
4515 11.2273 83(9) 76.9968 76.5198
4516 11.2293 72(9) 76.9819 76.5072
4517 11.2313 80(9) 76.9679 76.4946
4518 11.2333 79(9) 76.9549 76.4820
4519 11.2353 73(9) 76.9702 76.4694
4520 11.2373 72(8) 76.9597 76.4569
4521 11.2393 75(9) 76.9502 76.4443
4522 11.2413 74(9) 76.9418 76.4318
4523 11.2433 79(9) 76.9368 76.4192
4524 11.2453 82(9) 76.9329 76.4067
4525 11.2473 74(9) 76.9302 76.3942
4526 11.2493 76(9) 76.9289 76.3817
4527 11.2513 83(9) 76.9291 76.3692
4528 11.2533 71(8) 76.9309 76.3567
4529 11.2553 71(8) 76.9344 76.3442
4530 11.2573 69(8) 76.9398 76.3317
4531 11.2593 70(8) 76.9475 76.3193
4532 11.2613 72(8) 76.9576 76.3069
4533 11.2633 78(9) 76.9707 76.2944
4534 11.2653 75(9) 76.9874 76.2820
4535 11.2673 77(9) 77.0086 76.2696
4536 11.2693 76(9) 77.0354 76.2571
4537 11.2713 80(9) 77.0696 76.2448
4538 11.2733 74(9) 77.1138 76.2324
4539 11.2753 73(9) 77.1718 76.2200
4540 11.2773 73(9) 77.2488 76.2076
4541 11.2793 71(8) 77.3521 76.1952
4542 11.2813 78(9) 77.4916 76.1829
4543 11.2833 85(9) 77.6800 76.1705
4544 11.2853 78(9) 77.9332 76.1582
4545 11.2873 78(9) 78.2699 76.1459
4546 11.2893 78(9) 78.7115 76.1336
4547 11.2913 76(9) 79.2803 76.1212
4548 11.2933 79(9) 79.9995 76.1089
4549 11.2953 70(8) 80.8197 76.0967
4550 11.2973 82(9) 81.8991 76.0844
4551 11.2993 86(9) 83.1785 76.0721
4552 11.3013 78(9) 84.6597 76.0599
4553 11.3033 91(10) 86.3303 76.0476
4554 11.3053 87(9) 88.1599 76.0354
4555 11.3073 90(10) 90.0932 76.0231
4556 11.3093 97(10) 92.0577 76.0109
4557 11.3113 98(10) 94.0114 75.9987
4558 11.3133 99(10) 95.7556 75.9865
4559 11.3153 101(10) 97.2137 75.9743
4560 11.3173 108(10) 98.2445 75.9621
4561 11.3193 105(10) 98.7046 75.9499
4562 11.3213 99(10) 98.4835 75.9378
4563 11.3233 104(10) 97.5520 75.9256
4564 11.3253 103(10) 95.9935 75.9135
4565 11.3273 98(10) 93.9898 75.9013
4566 11.3293 93(10) 91.7643 75.8892
4567 11.3313 87(9) 89.5188 75.8771
4568 11.3333 93(10) 87.3973 75.8650
4569 11.3353 85(9) 85.4860 75.8529
4570 11.3373 82(9) 83.8199 75.8408
4571 11.3393 86(9) 82.4032 75.8287
4572 11.3413 84(9) 81.2222 75.8167
4573 11.3433 91(10) 80.2546 75.8046
4574 11.3453 76(9) 79.4748 75.7925
4575 11.3473 82(9) 78.8577 75.7805
4576 11.3493 77(9) 78.3779 75.7685
4577 11.3513 75(9) 78.0084 75.7564
4578 11.3533 75(9) 77.7333 75.7444
4579 11.3553 72(8) 77.5297 75.7324
4580 11.3573 73(9) 77.3707 75.7204
4581 11.3593 76(9) 77.2632 75.7085
4582 11.3613 75(9) 77.1867 75.6965
4583 11.3633 79(9) 77.1337 75.6845
4584 11.3653 78(9) 77.0992 75.6725
4585 11.3673 74(9) 77.0803 75.6606
4586 11.3693 80(9) 77.0749 75.6487
4587 11.3713 74(9) 77.0820 75.6367
4588 11.3733 75(9) 77.1005 75.6248
4589 11.3753 75(9) 77.1296 75.6129
4590 11.3773 75(9) 77.1681 75.6010
4591 11.3793 72(8) 77.2147 75.5891
4592 11.3813 76(9) 77.2685 75.5772
4593 11.3833 75(9) 77.3287 75.5654
4594 11.3853 77(9) 77.3954 75.5535
4595 11.3873 74(9) 77.4699 75.5416
4596 11.3893 72(8) 77.5555 75.5298
4597 11.3913 72(8) 77.6571 75.5180
4598 11.3933 81(9) 77.7807 75.5061
4599 11.3953 80(9) 77.9321 75.4943
4600 11.3973 79(9) 78.1153 75.4825
4601 11.3993 80(9) 78.3321 75.4707
4602 11.4013 74(9) 78.5823 75.4589
4603 11.4033 80(9) 78.8647 75.4472
4604 11.4053 77(9) 79.1785 75.4354
4605 11.4073 79(9) 79.5264 75.4236
4606 11.4093 82(9) 79.9163 75.4119
4607 11.4113 83(9) 80.3925 75.4002
4608 11.4133 78(9) 80.9336 75.3884
4609 11.4153 80(9) 81.6122 75.3767
4610 11.4173 84(9) 82.4890 75.3650
4611 11.4193 86(9) 83.6334 75.3533
4612 11.4213 86(9) 85.1166 75.3416
4613 11.4233 97(10) 87.0050 75.3299
4614 11.4253 96(10) 89.3576 75.3183
4615 11.4273 102(10) 92.2177 75.3066
4616 11.4293 103(10) 95.6157 75.2949
4617 11.4313 107(10) 99.5594 75.2833
4618 11.4333 111(11) 104.0277 75.2717
4619 11.4353 119(11) 108.9643 75.2600
4620 11.4373 128(11) 114.2787 75.2484
4621 11.4393 138(12) 119.8372 75.2368
4622 11.4413 139(12) 125.4745 75.2252
4623 11.4433 143(12) 130.9660 75.2136
4624 11.4453 149(12) 136.0130 75.2020
4625 11.4473 158(13) 140.2513 75.1905
4626 11.4493 152(12) 143.3005 75.1789
4627 11.4513 160(13) 144.8321 75.1674
4628 11.4533 145(12) 144.6206 75.1558
4629 11.4553 128(11) 142.5812 75.1443
4630 11.4573 125(11) 138.8022 75.1328
4631 11.4593 118(11) 133.5783 75.1213
4632 11.4613 124(11) 127.3845 75.1098
4633 11.4633 116(11) 120.7652 75.0983
4634 11.4653 114(11) 114.2180 75.0868
4635 11.4673 98(10) 108.0949 75.0753
4636 11.4693 99(10) 102.6028 75.0638
4637 11.4713 103(10) 97.8287 75.0524
4638 11.4733 93(10) 93.7785 75.0409
4639 11.4753 94(10) 90.4111 75.0295
4640 11.4773 93(10) 87.6608 75.0181
4641 11.4793 92(10) 85.4570 75.0067
4642 11.4813 93(10) 83.7244 74.9952
4643 11.4833 86(9) 82.3925 74.9838
4644 11.4853 93(10) 81.3972 74.9725
4645 11.4873 92(10) 80.6826 74.9611
4646 11.4893 81(9) 80.2034 74.9497
4647 11.4913 84(9) 79.9285 74.9383
4648 11.4933 79(9) 79.8417 74.9270
4649 11.4953 87(9) 79.9448 74.9156
4650 11.4973 81(9) 80.2586 74.9043
4651 11.4993 85(9) 80.8226 74.8930
4652 11.5013 81(9) 81.6931 74.8817
4653 11.5033 77(9) 82.9381 74.8704
4654 11.5053 86(9) 84.6257 74.8591
4655 11.5073 88(9) 86.8140 74.8478
4656 11.5093 90(9) 89.5311 74.8365
4657 11.5113 93(10) 92.7572 74.8252
4658 11.5133 90(9) 96.4078 74.8140
4659 11.5153 85(9) 100.3244 74.8027
4660 11.5173 101(10) 104.2764 74.7915
4661 11.5193 106(10) 107.9648 74.7803
4662 11.5213 109(10) 111.0566 74.7691
4663 11.5233 103(10) 113.2083 74.7578
4664 11.5253 121(11) 114.1463 74.7466
4665 11.5273 108(10) 113.7084 74.7354
4666 11.5293 122(11) 111.9342 74.7243
4667 11.5313 100(10) 109.0739 74.7131
4668 11.5333 103(10) 105.5091 74.7019
4669 11.5353 100(10) 101.6396 74.6908
4670 11.5373 96(10) 97.7679 74.6796
4671 11.5393 83(9) 94.1631 74.6685
4672 11.5413 87(9) 90.9215 74.6574
4673 11.5433 83(9) 88.0905 74.6462
4674 11.5453 82(9) 85.6758 74.6351
4675 11.5473 82(9) 83.6530 74.6240
4676 11.5493 86(9) 81.9869 74.6129
4677 11.5513 73(9) 80.6372 74.6019
4678 11.5533 72(9) 79.5618 74.5908
4679 11.5553 81(9) 78.7186 74.5797
4680 11.5573 78(9) 78.0678 74.5687
4681 11.5593 73(9) 77.5711 74.5576
4682 11.5613 80(9) 77.1945 74.5466
4683 11.5633 74(9) 76.9086 74.5356
4684 11.5653 78(9) 76.6897 74.5246
4685 11.5673 74(9) 76.5194 74.5136
4686 11.5693 79(9) 76.3840 74.5026
4687 11.5713 81(9) 76.2742 74.4916
4688 11.5733 78(9) 76.1835 74.4806
4689 11.5753 74(9) 76.1080 74.4697
4690 11.5773 81(9) 76.0454 74.4587
4691 11.5793 72(9) 75.9945 74.4477
4692 11.5813 76(9) 75.9551 74.4368
4693 11.5833 80(9) 75.9276 74.4259
4694 11.5853 74(9) 75.9135 74.4149
4695 11.5873 69(8) 75.9151 74.4040
4696 11.5893 69(8) 75.9365 74.3931
4697 11.5913 80(9) 75.9837 74.3822
4698 11.5933 83(9) 76.0658 74.3714
4699 11.5953 75(9) 76.1960 74.3605
4700 11.5973 74(9) 76.3925 74.3496
4701 11.5993 83(9) 76.6798 74.3388
4702 11.6013 82(9) 77.0889 74.3279
4703 11.6033 76(9) 77.6566 74.3171
4704 11.6053 79(9) 78.4379 74.3063
4705 11.6073 78(9) 79.4588 74.2954
4706 11.6093 80(9) 80.7327 74.2846
4707 11.6113 82(9) 82.2872 74.2738
4708 11.6133 81(9) 84.1087 74.2631
4709 11.6153 84(9) 86.1477 74.2523
4710 11.6173 86(9) 88.3153 74.2415
4711 11.6193 95(10) 90.4838 74.2307
4712 11.6213 103(10) 92.4939 74.2200
4713 11.6233 104(10) 94.1640 74.2092
4714 11.6253 103(10) 95.3163 74.1985
4715 11.6273 100(10) 95.7998 74.1878
4716 11.6293 109(10) 95.5350 74.1771
4717 11.6313 103(10) 94.5519 74.1664
4718 11.6333 100(10) 92.9851 74.1557
4719 11.6353 95(10) 91.0386 74.1450
4720 11.6373 93(10) 88.9280 74.1343
4721 11.6393 87(9) 86.8271 74.1236
4722 11.6413 83(9) 84.8540 74.1130
4723 11.6433 87(9) 83.0745 74.1023
4724 11.6453 88(9) 81.5160 74.0917
4725 11.6473 76(9) 80.1806 74.0811
4726 11.6493 81(9) 79.0582 74.0704
4727 11.6513 79(9) 78.1296 74.0598
4728 11.6533 72(8) 77.3734 74.0492
4729 11.6553 74(9) 76.7542 74.0386
4730 11.6573 79(9) 76.2758 74.0281
4731 11.6593 77(9) 75.9031 74.0175
4732 11.6613 71(8) 75.6153 74.0069
4733 11.6633 78(9) 75.4025 73.9964
4734 11.6653 73(9) 75.2318 73.9858
4735 11.6673 72(9) 75.0717 73.9753
4736 11.6693 86(9) 74.9653 73.9648
4737 11.6713 76(9) 74.8780 73.9542
4738 11.6733 71(8) 74.8041 73.9437
4739 11.6753 68(8) 74.6831 73.9332
4740 11.6773 72(8) 74.6271 73.9227
4741 11.6793 74(9) 74.5766 73.9123
4742 11.6813 70(8) 74.5305 73.9018
4743 11.6833 82(9) 74.4882 73.8913
4744 11.6853 80(9) 74.4491 73.8809
4745 11.6873 75(9) 74.4128 73.8704
4746 11.6893 69(8) 74.3791 73.8600
4747 11.6913 71(8) 74.3478 73.8496
4748 11.6933 73(9) 74.3724 73.8392
4749 11.6953 81(9) 74.3460 73.8288
4750 11.6973 80(9) 74.3213 73.8184
4751 11.6993 72(8) 74.2983 73.8080
4752 11.7013 71(8) 74.2767 73.7976
4753 11.7033 73(9) 74.2564 73.7872
4754 11.7053 74(9) 74.2373 73.7769
4755 11.7073 72(8) 74.2194 73.7665
4756 11.7093 76(9) 74.2026 73.7562
4757 11.7113 77(9) 74.1867 73.7458
4758 11.7133 76(9) 74.1718 73.7355
4759 11.7153 79(9) 74.1577 73.7252
4760 11.7173 77(9) 74.1445 73.7149
4761 11.7193 76(9) 74.1321 73.7046
4762 11.7213 78(9) 74.1205 73.6943
4763 11.7233 86(9) 74.1097 73.6840
4764 11.7253 80(9) 74.0996 73.6738
4765 11.7273 77(9) 74.0903 73.6635
4766 11.7293 73(9) 74.0817 73.6533
4767 11.7313 77(9) 74.0739 73.6430
4768 11.7333 70(8) 74.0668 73.6328
4769 11.7353 78(9) 74.1018 73.6226
4770 11.7373 74(9) 74.0970 73.6124
4771 11.7393 74(9) 74.0931 73.6022
4772 11.7413 78(9) 74.0900 73.5920
4773 11.7433 76(9) 74.0878 73.5818
4774 11.7453 73(9) 74.0865 73.5716
4775 11.7473 80(9) 74.0400 73.5615
4776 11.7493 71(8) 74.0416 73.5513
4777 11.7513 68(8) 74.0442 73.5412
4778 11.7533 73(9) 74.0481 73.5310
4779 11.7553 74(9) 74.0531 73.5209
4780 11.7573 76(9) 74.0595 73.5108
4781 11.7593 76(9) 74.0673 73.5007
4782 11.7613 71(8) 74.0766 73.4906
4783 11.7633 77(9) 74.0877 73.4805
4784 11.7653 85(9) 74.1006 73.4704
4785 11.7673 71(8) 74.1156 73.4603
4786 11.7693 75(9) 74.1330 73.4503
4787 11.7713 73(9) 74.1530 73.4402
4788 11.7733 70(8) 74.1762 73.4302
4789 11.7753 77(9) 74.2029 73.4201
4790 11.7773 77(9) 74.2340 73.4101
4791 11.7793 71(8) 74.2705 73.4001
4792 11.7813 72(8) 74.3137 73.3901
4793 11.7833 71(8) 74.3657 73.3801
4794 11.7853 73(9) 74.4293 73.3701
4795 11.7873 73(9) 74.5089 73.3601
4796 11.7893 77(9) 74.6106 73.3502
4797 11.7913 76(9) 74.7434 73.3402
4798 11.7933 70(8) 74.9202 73.3302
4799 11.7953 79(9) 75.1587 73.3203
4800 11.7973 81(9) 75.4827 73.3104
4801 11.7993 79(9) 75.9231 73.3004
4802 11.8013 83(9) 76.5172 73.2905
4803 11.8033 78(9) 77.3079 73.2806
4804 11.8053 87(9) 78.3402 73.2707
4805 11.8073 76(9) 79.6533 73.2608
4806 11.8093 76(9) 81.2755 73.2510
4807 11.8113 81(9) 83.2121 73.2411
4808 11.8133 85(9) 85.4370 73.2312
4809 11.8153 90(9) 87.8847 73.2214
4810 11.8173 87(9) 90.4474 73.2116
4811 11.8193 87(9) 92.9783 73.2017
4812 11.8213 90(9) 95.2949 73.1919
4813 11.8233 90(10) 97.2014 73.1821
4814 11.8253 91(10) 98.5072 73.1723
4815 11.8273 84(9) 99.0618 73.1625
4816 11.8293 87(9) 98.7947 73.1527
4817 11.8313 92(10) 97.7607 73.1429
4818 11.8333 92(10) 96.0775 73.1332
4819 11.8353 92(10) 93.9754 73.1234
4820 11.8373 91(10) 91.6791 73.1137
4821 11.8393 86(9) 89.3759 73.1039
4822 11.8413 87(9) 87.1950 73.0942
4823 11.8433 76(9) 85.2104 73.0845
4824 11.8453 81(9) 83.4534 73.0748
4825 11.8473 77(9) 81.9313 73.0651
4826 11.8493 83(9) 80.6357 73.0554
4827 11.8513 84(9) 79.5291 73.0457
4828 11.8533 82(9) 78.6512 73.0360
4829 11.8553 81(9) 77.9646 73.0264
4830 11.8573 78(9) 77.4592 73.0167
4831 11.8593 77(9) 77.1250 73.0070
4832 11.8613 79(9) 76.9540 72.9974
4833 11.8633 83(9) 76.9392 72.9878
4834 11.8653 79(9) 77.0754 72.9782
4835 11.8673 75(9) 77.3580 72.9686
4836 11.8693 85(9) 77.7807 72.9590
4837 11.8713 79(9) 78.3339 72.9494
4838 11.8733 80(9) 79.0014 72.9398
4839 11.8753 83(9) 79.7605 72.9302
4840 11.8773 87(9) 80.5823 72.9207
4841 11.8793 82(9) 81.4339 72.9111
4842 11.8813 77(9) 82.2834 72.9016
4843 11.8833 84(9) 83.1190 72.8920
4844 11.8853 86(9) 83.9097 72.8825
4845 11.8873 84(9) 84.6888 72.8730
4846 11.8893 91(10) 85.5188 72.8635
4847 11.8913 91(10) 86.5031 72.8540
4848 11.8933 87(9) 87.7725 72.8445
4849 11.8953 91(10) 89.4579 72.8350
4850 11.8973 93(10) 91.6606 72.8255
4851 11.8993 94(10) 94.4223 72.8161
4852 11.9013 104(10) 97.7145 72.8066
4853 11.9033 103(10) 101.4259 72.7972
4854 11.9053 107(10) 105.3638 72.7877
4855 11.9073 116(11) 109.2632 72.7783
4856 11.9093 113(11) 112.8050 72.7689
4857 11.9113 110(11) 115.6451 72.7595
4858 11.9133 119(11) 117.4507 72.7501
4859 11.9153 112(11) 118.0083 72.7407
4860 11.9173 115(11) 117.1358 72.7313
4861 11.9193 111(11) 114.9701 72.7220
4862 11.9213 110(10) 111.8024 72.7126
4863 11.9233 107(10) 108.0317 72.7032
4864 11.9253 111(11) 104.0669 72.6939
4865 11.9273 105(10) 100.2411 72.6846
4866 11.9293 104(10) 96.8113 72.6752
4867 11.9313 104(10) 93.9051 72.6659
4868 11.9333 99(10) 91.6375 72.6566
4869 11.9353 99(10) 90.0702 72.6473
4870 11.9373 97(10) 89.2404 72.6380
4871 11.9393 98(10) 89.1658 72.6288
4872 11.9413 101(10) 89.8380 72.6195
4873 11.9433 107(10) 91.2159 72.6102
4874 11.9453 103(10) 93.2148 72.6010
4875 11.9473 95(10) 95.7104 72.5918
4876 11.9493 106(10) 98.4914 72.5825
4877 11.9513 107(10) 101.3342 72.5733
4878 11.9533 97(10) 103.9650 72.5641
4879 11.9553 98(10) 106.0988 72.5549
4880 11.9573 95(10) 107.4647 72.5457
4881 11.9593 106(10) 107.8508 72.5365
4882 11.9613 106(10) 107.1591 72.5273
4883 11.9633 97(10) 105.4453 72.5181
4884 11.9653 95(10) 102.9171 72.5090
4885 11.9673 102(10) 99.8676 72.4998
4886 11.9693 102(10) 96.5959 72.4907
4887 11.9713 94(10) 93.3461 72.4816
4888 11.9733 90(10) 90.2854 72.4724
4889 11.9753 88(9) 87.5097 72.4633
4890 11.9773 88(9) 85.0607 72.4542
4891 11.9793 78(9) 82.9478 72.4451
4892 11.9813 85(9) 81.1564 72.4360
4893 11.9833 85(9) 79.6618 72.4270
4894 11.9853 87(9) 78.4435 72.4179
4895 11.9873 77(9) 77.4507 72.4088
4896 11.9893 86(9) 76.6597 72.3998
4897 11.9913 89(9) 76.0389 72.3907
4898 11.9933 78(9) 75.5573 72.3817
4899 11.9953 80(9) 75.1867 72.3727
4900 11.9973 82(9) 74.9022 72.3637
4901 11.9993 80(9) 74.6832 72.3547
4902 12.0013 76(9) 74.5129 72.3457
4903 12.0033 77(9) 74.3785 72.3367
4904 12.0053 79(9) 74.2709 72.3277
4905 12.0073 76(9) 74.1836 72.3188
4906 12.0093 71(8) 74.1126 72.3098
4907 12.0113 70(8) 74.0553 72.3009
4908 12.0133 76(9) 74.0108 72.2919
4909 12.0153 74(9) 73.9793 72.2830
4910 12.0173 76(9) 73.9618 72.2741
4911 12.0193 72(8) 73.9610 72.2651
4912 12.0213 72(8) 73.9807 72.2562
4913 12.0233 75(9) 74.0270 72.2473
4914 12.0253 75(9) 74.1101 72.2385
4915 12.0273 72(9) 74.2378 72.2296
4916 12.0293 78(9) 74.4266 72.2207
4917 12.0313 72(9) 74.6945 72.2119
4918 12.0333 73(9) 75.0619 72.2030
4919 12.0353 78(9) 75.5501 72.1942
4920 12.0373 76(9) 76.1786 72.1853
4921 12.0393 69(8) 76.9608 72.1765
4922 12.0413 74(9) 77.8999 72.1677
4923 12.0433 80(9) 78.9848 72.1589
4924 12.0453 79(9) 80.1842 72.1501
4925 12.0473 77(9) 81.4484 72.1413
4926 12.0493 77(9) 82.7076 72.1326
4927 12.0513 81(9) 83.8764 72.1238
4928 12.0533 81(9) 84.8448 72.1150
4929 12.0553 89(9) 85.5315 72.1063
4930 12.0573 85(9) 85.8727 72.0975
4931 12.0593 85(9) 85.8059 72.0888
4932 12.0613 89(9) 85.3372 72.0801
4933 12.0633 81(9) 84.5297 72.0714
4934 12.0653 79(9) 83.4871 72.0627
4935 12.0673 82(9) 82.3253 72.0540
4936 12.0693 81(9) 81.1452 72.0453
4937 12.0713 80(9) 80.0235 72.0366
4938 12.0733 74(9) 79.0069 72.0279
4939 12.0753 79(9) 78.1247 72.0193
4940 12.0773 74(9) 77.3896 72.0106
4941 12.0793 73(9) 76.8077 72.0020
4942 12.0813 74(9) 76.3820 71.9934
4943 12.0833 81(9) 76.1159 71.9848
4944 12.0853 71(8) 76.0132 71.9762
4945 12.0873 75(9) 76.0790 71.9676
4946 12.0893 82(9) 76.3178 71.9589
4947 12.0913 78(9) 76.7321 71.9504
4948 12.0933 76(9) 77.3187 71.9418
4949 12.0953 79(9) 78.0669 71.9332
4950 12.0973 81(9) 78.9539 71.9247
4951 12.0993 87(9) 79.9455 71.9161
4952 12.1013 85(9) 80.9969 71.9076
4953 12.1033 77(9) 82.0471 71.8990
4954 12.1053 81(9) 83.0355 71.8905
4955 12.1073 85(9) 83.9011 71.8820
4956 12.1093 86(9) 84.5930 71.8735
4957 12.1113 84(9) 85.0873 71.8650
4958 12.1133 86(9) 85.4016 71.8565
4959 12.1153 88(9) 85.5971 71.8480
4960 12.1173 93(10) 85.8072 71.8396
4961 12.1193 92(10) 86.1646 71.8311
4962 12.1213 89(9) 86.8076 71.8227
4963 12.1233 90(9) 87.8464 71.8142
4964 12.1253 93(10) 89.3500 71.8058
4965 12.1273 94(10) 91.3365 71.7974
4966 12.1293 98(10) 93.7711 71.7890
4967 12.1313 105(10) 96.5620 71.7806
4968 12.1333 113(11) 99.5700 71.7722
4969 12.1353 110(10) 102.6140 71.7638
4970 12.1373 112(11) 105.4783 71.7554
4971 12.1393 104(10) 107.9395 71.7470
4972 12.1413 108(10) 109.7884 71.7387
4973 12.1433 115(11) 110.8722 71.7303
4974 12.1453 116(11) 111.0857 71.7220
4975 12.1473 118(11) 110.6022 71.7137
4976 12.1493 109(10) 109.5342 71.7053
4977 12.1513 111(11) 108.0822 71.6970
4978 12.1533 105(10) 106.4198 71.6887
4979 12.1553 118(11) 104.6603 71.6804
4980 12.1573 105(10) 102.8594 71.6721
4981 12.1593 102(10) 101.0398 71.6638
4982 12.1613 111(11) 99.2207 71.6556
4983 12.1633 101(10) 97.4389 71.6473
4984 12.1653 95(10) 95.7389 71.6391
4985 12.1673 95(10) 94.1575 71.6308
4986 12.1693 95(10) 92.7049 71.6226
4987 12.1713 90(9) 91.3585 71.6144
4988 12.1733 91(10) 90.0702 71.6062
4989 12.1753 86(9) 88.7850 71.5979
4990 12.1773 87(9) 87.4591 71.5897
4991 12.1793 84(9) 86.0805 71.5816
4992 12.1813 88(9) 84.6745 71.5734
4993 12.1833 82(9) 83.2946 71.5652
4994 12.1853 85(9) 82.0033 71.5571
4995 12.1873 83(9) 80.8560 71.5489
4996 12.1893 77(9) 79.8536 71.5408
4997 12.1913 80(9) 79.1232 71.5326
4998 12.1933 81(9) 78.6058 71.5245
4999 12.1953 76(9) 78.2958 71.5164
5000 12.1973 75(9) 78.1942 71.5083
5001 12.1993 78(9) 78.2797 71.5002
5002 12.2013 86(9) 78.5205 71.4921
5003 12.2033 79(9) 78.8740 71.4840
5004 12.2053 83(9) 79.2886 71.4759
5005 12.2073 85(9) 79.7047 71.4679
5006 12.2093 80(9) 80.0588 71.4598
5007 12.2113 87(9) 80.2890 71.4518
5008 12.2133 84(9) 80.3427 71.4437
5009 12.2153 77(9) 80.1878 71.4357
5010 12.2173 76(9) 79.8226 71.4277
5011 12.2193 80(9) 79.2780 71.4197
5012 12.2213 83(9) 78.6089 71.4117
5013 12.2233 76(9) 77.8782 71.4037
5014 12.2253 77(9) 77.1426 71.3957
5015 12.2273 83(9) 76.4445 71.3877
5016 12.2293 78(9) 75.8125 71.3798
5017 12.2313 84(9) 75.2621 71.3718
5018 12.2333 80(9) 74.8002 71.3639
5019 12.2353 80(9) 74.4277 71.3559
5020 12.2373 79(9) 74.1409 71.3480
5021 12.2393 73(9) 73.9333 71.3401
5022 12.2413 78(9) 73.7955 71.3322
5023 12.2433 77(9) 73.7156 71.3243
5024 12.2453 78(9) 73.7094 71.3164
5025 12.2473 71(8) 73.7014 71.3085
5026 12.2493 67(8) 73.7046 71.3006
5027 12.2513 75(9) 73.7022 71.2928
5028 12.2533 73(9) 73.6795 71.2849
5029 12.2553 77(9) 73.6720 71.2771
5030 12.2573 75(9) 73.5819 71.2692
5031 12.2593 74(9) 73.4570 71.2614
5032 12.2613 69(8) 73.3053 71.2536
5033 12.2633 67(8) 73.1379 71.2458
5034 12.2653 74(9) 72.9660 71.2380
5035 12.2673 74(9) 72.7986 71.2302
5036 12.2693 76(9) 72.6419 71.2224
5037 12.2713 70(8) 72.4993 71.2146
5038 12.2733 72(8) 72.3722 71.2068
5039 12.2753 73(9) 72.2609 71.1991
5040 12.2773 72(8) 72.1647 71.1913
5041 12.2793 69(8) 72.0825 71.1836
5042 12.2813 71(8) 72.0133 71.1759
5043 12.2833 65(8) 71.9555 71.1681
5044 12.2853 79(9) 71.9079 71.1604
5045 12.2873 75(9) 71.8693 71.1527
5046 12.2893 72(8) 71.8383 71.1450
5047 12.2913 72(8) 71.7994 71.1373
5048 12.2933 74(9) 71.7816 71.1296
5049 12.2953 68(8) 71.7695 71.1220
5050 12.2973 68(8) 71.7631 71.1143
5051 12.2993 80(9) 71.7628 71.1067
5052 12.3013 77(9) 71.7698 71.0990
5053 12.3033 69(8) 71.7854 71.0914
5054 12.3053 68(8) 71.8117 71.0838
5055 12.3073 69(8) 71.8509 71.0762
5056 12.3093 70(8) 71.9057 71.0685
5057 12.3113 71(8) 72.0062 71.0610
5058 12.3133 71(8) 72.0991 71.0534
5059 12.3153 75(9) 72.2126 71.0458
5060 12.3173 67(8) 72.3456 71.0382
5061 12.3193 71(8) 72.4953 71.0306
5062 12.3213 69(8) 72.6574 71.0231
5063 12.3233 71(8) 72.8221 71.0155
5064 12.3253 75(9) 73.0067 71.0080
5065 12.3273 69(8) 73.1492 71.0005
5066 12.3293 77(9) 73.2635 70.9930
5067 12.3313 76(9) 73.3395 70.9855
5068 12.3333 77(9) 73.3701 70.9780
5069 12.3353 70(8) 73.3539 70.9705
5070 12.3373 75(9) 73.2963 70.9630
5071 12.3393 76(9) 73.2089 70.9555
5072 12.3413 72(8) 73.1064 70.9480
5073 12.3433 74(9) 73.0034 70.9406
5074 12.3453 70(8) 72.8987 70.9331
5075 12.3473 69(8) 72.8242 70.9257
5076 12.3493 72(8) 72.7703 70.9183
5077 12.3513 74(9) 72.7366 70.9109
5078 12.3533 78(9) 72.7202 70.9034
5079 12.3553 73(9) 72.7161 70.8960
5080 12.3573 72(8) 72.7181 70.8886
5081 12.3593 73(9) 72.7200 70.8812
5082 12.3613 73(9) 72.7156 70.8739
5083 12.3633 73(9) 72.7006 70.8665
5084 12.3653 72(8) 72.6730 70.8591
5085 12.3673 77(9) 72.6343 70.8518
5086 12.3693 80(9) 72.5887 70.8445
5087 12.3713 73(9) 72.5459 70.8371
5088 12.3733 70(8) 72.5031 70.8298
5089 12.3753 76(9) 72.4692 70.8225
5090 12.3773 70(8) 72.4098 70.8152
5091 12.3793 70(8) 72.4051 70.8079
5092 12.3813 72(9) 72.4190 70.8006
5093 12.3833 69(8) 72.4549 70.7933
5094 12.3853 75(9) 72.5174 70.7860
5095 12.3873 77(9) 72.6131 70.7788
5096 12.3893 72(8) 72.7600 70.7715
5097 12.3913 73(9) 72.9538 70.7643
5098 12.3933 73(9) 73.2056 70.7570
5099 12.3953 73(9) 73.5698 70.7498
5100 12.3973 74(9) 74.0700 70.7426
5101 12.3993 74(9) 74.7218 70.7354
5102 12.4013 72(8) 75.5738 70.7282
5103 12.4033 72(8) 76.6655 70.7210
5104 12.4053 76(9) 78.0319 70.7138
5105 12.4073 78(9) 79.6964 70.7066
5106 12.4093 79(9) 81.6633 70.6995
5107 12.4113 75(9) 83.8995 70.6923
5108 12.4133 83(9) 86.3693 70.6852
5109 12.4153 92(10) 88.9699 70.6780
5110 12.4173 82(9) 91.5741 70.6709
5111 12.4193 86(9) 94.0249 70.6638
5112 12.4213 93(10) 96.1465 70.6567
5113 12.4233 92(10) 97.7600 70.6496
5114 12.4253 93(10) 98.7057 70.6425
5115 12.4273 100(10) 98.8771 70.6354
5116 12.4293 91(10) 98.2557 70.6283
5117 12.4313 89(9) 96.9246 70.6212
5118 12.4333 93(10) 95.0533 70.6142
5119 12.4353 90(9) 92.8539 70.6071
5120 12.4373 86(9) 90.5320 70.6001
5121 12.4393 91(10) 88.2586 70.5930
5122 12.4413 86(9) 86.1538 70.5860
5123 12.4433 90(10) 84.2969 70.5790
5124 12.4453 77(9) 82.7367 70.5720
5125 12.4473 76(9) 81.5046 70.5650
5126 12.4493 80(9) 80.6147 70.5580
5127 12.4513 85(9) 80.1104 70.5510
5128 12.4533 83(9) 80.0102 70.5440
5129 12.4553 78(9) 80.3485 70.5371
5130 12.4573 78(9) 81.1654 70.5301
5131 12.4593 77(9) 82.5031 70.5232
5132 12.4613 83(9) 84.4007 70.5162
5133 12.4633 87(9) 86.8878 70.5093
5134 12.4653 91(10) 89.9712 70.5024
5135 12.4673 86(9) 93.6315 70.4955
5136 12.4693 97(10) 97.8098 70.4886
5137 12.4713 90(10) 102.4005 70.4817
5138 12.4733 100(10) 107.2460 70.4748
5139 12.4753 108(10) 112.1361 70.4679
5140 12.4773 117(11) 116.8177 70.4610
5141 12.4793 121(11) 121.0063 70.4542
5142 12.4813 130(11) 124.4325 70.4473
5143 12.4833 139(12) 126.8709 70.4405
5144 12.4853 132(11) 128.1674 70.4337
5145 12.4873 129(11) 128.2411 70.4268
5146 12.4893 139(12) 127.0755 70.4200
5147 12.4913 142(12) 124.7240 70.4132
5148 12.4933 141(12) 121.3334 70.4064
5149 12.4953 127(11) 117.1425 70.3996
5150 12.4973 117(11) 112.4599 70.3928
5151 12.4993 119(11) 107.6050 70.3861
5152 12.5013 107(10) 102.8527 70.3793
5153 12.5033 93(10) 98.4040 70.3725
5154 12.5053 94(10) 94.3869 70.3658
5155 12.5073 84(9) 90.8660 70.3591
5156 12.5093 84(9) 87.8635 70.3523
5157 12.5113 79(9) 85.3746 70.3456
5158 12.5133 82(9) 83.3804 70.3389
5159 12.5153 80(9) 81.8565 70.3322
5160 12.5173 80(9) 80.7810 70.3255
5161 12.5193 76(9) 80.1341 70.3188
5162 12.5213 77(9) 79.9026 70.3121
5163 12.5233 73(9) 80.0783 70.3055
5164 12.5253 83(9) 80.6567 70.2988
5165 12.5273 81(9) 81.6333 70.2922
5166 12.5293 82(9) 83.0013 70.2855
5167 12.5313 83(9) 84.7405 70.2789
5168 12.5333 91(10) 86.8208 70.2723
5169 12.5353 84(9) 89.1927 70.2656
5170 12.5373 94(10) 91.7852 70.2590
5171 12.5393 100(10) 94.5048 70.2524
5172 12.5413 101(10) 97.2386 70.2458
5173 12.5433 103(10) 99.8537 70.2393
5174 12.5453 105(10) 102.2146 70.2327
5175 12.5473 109(10) 104.1955 70.2261
5176 12.5493 106(10) 105.7057 70.2196
5177 12.5513 99(10) 106.7069 70.2130
5178 12.5533 104(10) 107.2128 70.2065
5179 12.5553 119(11) 107.2632 70.1999
5180 12.5573 112(11) 106.8909 70.1934
5181 12.5593 118(11) 106.1017 70.1869
5182 12.5613 116(11) 104.8762 70.1804
5183 12.5633 103(10) 103.1942 70.1739
5184 12.5653 109(10) 101.0673 70.1674
5185 12.5673 106(10) 98.5631 70.1609
5186 12.5693 100(10) 95.8031 70.1545
5187 12.5713 96(10) 92.9407 70.1480
5188 12.5733 89(9) 90.1263 70.1416
5189 12.5753 88(9) 87.4758 70.1351
5190 12.5773 83(9) 85.0679 70.1287
5191 12.5793 80(9) 82.9456 70.1223
5192 12.5813 78(9) 81.1238 70.1158
5193 12.5833 78(9) 79.6019 70.1094
5194 12.5853 69(8) 78.3660 70.1030
5195 12.5873 84(9) 77.3993 70.0966
5196 12.5893 74(9) 76.6836 70.0903
5197 12.5913 82(9) 76.1911 70.0839
5198 12.5933 82(9) 75.9051 70.0775
5199 12.5953 78(9) 75.8044 70.0712
5200 12.5973 79(9) 75.8681 70.0648
5201 12.5993 78(9) 76.0754 70.0585
5202 12.6013 72(8) 76.4048 70.0521
5203 12.6033 82(9) 76.8392 70.0458
5204 12.6053 82(9) 77.3599 70.0395
5205 12.6073 81(9) 77.9513 70.0332
5206 12.6093 76(9) 78.5999 70.0269
5207 12.6113 84(9) 79.2969 70.0206
5208 12.6133 77(9) 80.0381 70.0143
5209 12.6153 91(10) 80.8216 70.0080
5210 12.6173 83(9) 81.6426 70.0018
5211 12.6193 93(10) 82.4857 69.9955
5212 12.6213 88(9) 83.3206 69.9893
5213 12.6233 86(9) 84.0993 69.9830
5214 12.6253 84(9) 84.7633 69.9768
5215 12.6273 82(9) 85.2507 69.9706
5216 12.6293 87(9) 85.5088 69.9644
5217 12.6313 88(9) 85.5038 69.9582
5218 12.6333 89(9) 85.2244 69.9520
5219 12.6353 85(9) 84.6806 69.9458
5220 12.6373 84(9) 83.8991 69.9396
5221 12.6393 83(9) 82.9231 69.9334
5222 12.6413 79(9) 81.8109 69.9273
5223 12.6433 81(9) 80.6295 69.9211
5224 12.6453 77(9) 79.4449 69.9150
5225 12.6473 83(9) 78.3109 69.9088
5226 12.6493 72(8) 77.2667 69.9027
5227 12.6513 77(9) 76.3329 69.8966
5228 12.6533 73(9) 75.5168 69.8905
5229 12.6553 78(9) 74.8158 69.8844
5230 12.6573 72(9) 74.2201 69.8783
5231 12.6593 78(9) 73.7162 69.8722
5232 12.6613 69(8) 73.2887 69.8661
5233 12.6633 74(9) 72.9224 69.8601
5234 12.6653 72(8) 72.6036 69.8540
5235 12.6673 68(8) 72.3014 69.8480
5236 12.6693 66(8) 72.0371 69.8419
5237 12.6713 71(8) 71.8111 69.8359
5238 12.6733 75(9) 71.6087 69.8298
5239 12.6753 73(9) 71.4286 69.8238
5240 12.6773 73(9) 71.2693 69.8178
5241 12.6793 76(9) 71.1290 69.8118
5242 12.6813 72(9) 71.0058 69.8058
5243 12.6833 71(8) 70.8979 69.7999
5244 12.6853 68(8) 70.8033 69.7939
5245 12.6873 69(8) 70.7204 69.7879
5246 12.6893 68(8) 70.6479 69.7820
5247 12.6913 71(8) 70.5844 69.7760
5248 12.6933 71(8) 70.5290 69.7701
5249 12.6953 68(8) 70.4806 69.7641
5250 12.6973 76(9) 70.4385 69.7582
5251 12.6993 71(8) 70.4018 69.7523
5252 12.7013 71(8) 70.3701 69.7464
5253 12.7033 66(8) 70.3429 69.7405
5254 12.7053 75(9) 70.3199 69.7346
5255 12.7073 73(9) 70.3184 69.7287
5256 12.7093 74(9) 70.3044 69.7228
5257 12.7113 67(8) 70.2955 69.7170
5258 12.7133 73(9) 70.2924 69.7111
5259 12.7153 63(8) 70.2963 69.7053
5260 12.7173 70(8) 70.3087 69.6994
5261 12.7193 70(8) 70.3310 69.6936
5262 12.7213 67(8) 70.3353 69.6878
5263 12.7233 67(8) 70.3827 69.6820
5264 12.7253 71(8) 70.4440 69.6762
5265 12.7273 73(9) 70.5191 69.6704
5266 12.7293 72(8) 70.6079 69.6646
5267 12.7313 69(8) 70.6603 69.6588
5268 12.7333 77(9) 70.7661 69.6530
5269 12.7353 67(8) 70.8734 69.6473
5270 12.7373 69(8) 70.9760 69.6415
5271 12.7393 79(9) 71.0671 69.6358
5272 12.7413 76(9) 71.1396 69.6300
5273 12.7433 69(8) 71.1874 69.6243
5274 12.7453 73(9) 71.2065 69.6186
5275 12.7473 73(9) 71.1963 69.6129
5276 12.7493 82(9) 71.1604 69.6072
5277 12.7513 64(8) 71.1059 69.6015
5278 12.7533 72(9) 71.0417 69.5958
5279 12.7553 66(8) 70.9762 69.5901
5280 12.7573 72(9) 70.9156 69.5844
5281 12.7593 78(9) 70.8777 69.5788
5282 12.7613 69(8) 70.8348 69.5731
5283 12.7633 67(8) 70.7997 69.5675
5284 12.7653 70(8) 70.7692 69.5618
5285 12.7673 71(8) 70.7393 69.5562
5286 12.7693 72(8) 70.7060 69.5506
5287 12.7713 74(9) 70.6648 69.5450
5288 12.7733 71(8) 70.6150 69.5394
5289 12.7753 76(9) 70.5557 69.5338
5290 12.7773 63(8) 70.4889 69.5282
5291 12.7793 71(8) 70.4181 69.5226
5292 12.7813 72(9) 70.3472 69.5170
5293 12.7833 71(8) 70.2797 69.5115
5294 12.7853 72(8) 70.2183 69.5059
5295 12.7873 66(8) 70.1649 69.5004
5296 12.7893 73(9) 70.1209 69.4948
5297 12.7913 65(8) 70.0604 69.4893
5298 12.7933 70(8) 70.0392 69.4838
5299 12.7953 73(9) 70.0313 69.4783
5300 12.7973 71(8) 70.0389 69.4728
5301 12.7993 66(8) 70.0649 69.4673
5302 12.8013 67(8) 70.1118 69.4618
5303 12.8033 75(9) 70.1862 69.4563
5304 12.8053 72(8) 70.2919 69.4508
5305 12.8073 66(8) 70.4086 69.4454
5306 12.8093 67(8) 70.5920 69.4399
5307 12.8113 73(9) 70.8196 69.4345
5308 12.8133 72(9) 71.0922 69.4290
5309 12.8153 74(9) 71.4073 69.4236
5310 12.8173 72(8) 71.7582 69.4182
5311 12.8193 74(9) 72.1336 69.4128
5312 12.8213 73(9) 72.5170 69.4074
5313 12.8233 80(9) 72.8880 69.4020
5314 12.8253 71(8) 73.2229 69.3966
5315 12.8273 73(9) 73.4966 69.3912
5316 12.8293 69(8) 73.6847 69.3858
5317 12.8313 65(8) 73.7676 69.3805
5318 12.8333 74(9) 73.7348 69.3751
5319 12.8353 77(9) 73.5885 69.3698
5320 12.8373 78(9) 73.3445 69.3644
5321 12.8393 76(9) 73.0285 69.3591
5322 12.8413 79(9) 72.6699 69.3538
5323 12.8433 72(8) 72.2961 69.3485
5324 12.8453 76(9) 71.9282 69.3432
5325 12.8473 72(8) 71.5816 69.3379
5326 12.8493 74(9) 71.2648 69.3326
5327 12.8513 73(9) 70.9821 69.3273
5328 12.8533 75(9) 70.7348 69.3220
5329 12.8553 74(9) 70.5178 69.3168
5330 12.8573 69(8) 70.3375 69.3115
5331 12.8593 64(8) 70.1872 69.3063
5332 12.8613 72(9) 70.0636 69.3010
5333 12.8633 68(8) 69.9637 69.2958
5334 12.8653 66(8) 69.8841 69.2906
5335 12.8673 67(8) 69.8216 69.2854
5336 12.8693 67(8) 69.7734 69.2802
5337 12.8713 71(8) 69.7366 69.2750
5338 12.8733 68(8) 69.7003 69.2698
5339 12.8753 70(8) 69.6799 69.2646
5340 12.8773 73(9) 69.6650 69.2594
5341 12.8793 69(8) 69.6545 69.2543
5342 12.8813 67(8) 69.6380 69.2491
5343 12.8833 72(8) 69.6337 69.2439
5344 12.8853 65(8) 69.6318 69.2388
5345 12.8873 67(8) 69.6320 69.2337
5346 12.8893 68(8) 69.6342 69.2286
5347 12.8913 64(8) 69.6414 69.2234
5348 12.8933 63(8) 69.6478 69.2183
5349 12.8953 70(8) 69.6841 69.2132
5350 12.8973 76(9) 69.6955 69.2082
5351 12.8993 66(8) 69.7099 69.2031
5352 12.9013 73(9) 69.7276 69.1980
5353 12.9033 73(9) 69.7495 69.1929
5354 12.9053 74(9) 69.7766 69.1879
5355 12.9073 72(8) 69.8105 69.1828
5356 12.9093 64(8) 69.8524 69.1778
5357 12.9113 70(8) 69.9073 69.1728
5358 12.9133 70(8) 69.9784 69.1677
5359 12.9153 72(8) 70.0716 69.1627
5360 12.9173 77(9) 70.2139 69.1577
5361 12.9193 74(9) 70.3772 69.1527
5362 12.9213 75(9) 70.5941 69.1477
5363 12.9233 71(8) 70.8775 69.1427
5364 12.9253 71(8) 71.2452 69.1377
5365 12.9273 72(8) 71.7155 69.1328
5366 12.9293 68(8) 72.3054 69.1278
5367 12.9313 73(9) 73.0288 69.1229
5368 12.9333 79(9) 73.8932 69.1179
5369 12.9353 79(9) 74.8966 69.1130
5370 12.9373 74(9) 76.0252 69.1081
5371 12.9393 75(9) 77.2490 69.1031
5372 12.9413 79(9) 78.5243 69.0982
5373 12.9433 78(9) 79.7925 69.0933
5374 12.9453 83(9) 80.9834 69.0884
5375 12.9473 81(9) 82.0188 69.0835
5376 12.9493 76(9) 82.8202 69.0787
5377 12.9513 78(9) 83.3158 69.0738
5378 12.9533 81(9) 83.4573 69.0689
5379 12.9553 75(9) 83.2461 69.0641
5380 12.9573 77(9) 82.6849 69.0592
5381 12.9593 86(9) 81.8583 69.0544
5382 12.9613 81(9) 80.8589 69.0496
5383 12.9633 78(9) 79.7799 69.0448
5384 12.9653 77(9) 78.7017 69.0399
5385 12.9673 78(9) 77.6828 69.0351
5386 12.9693 85(9) 76.7623 69.0303
5387 12.9713 80(9) 75.9642 69.0256
5388 12.9733 82(9) 75.3025 69.0208
5389 12.9753 76(9) 74.7856 69.0160
5390 12.9773 79(9) 74.4209 69.0112
5391 12.9793 78(9) 74.2150 69.0065
5392 12.9813 75(9) 74.1756 69.0017
5393 12.9833 81(9) 74.4017 68.9970
5394 12.9853 81(9) 74.7124 68.9923
5395 12.9873 80(9) 75.2912 68.9875
5396 12.9893 83(9) 75.9313 68.9828
5397 12.9913 83(9) 76.7011 68.9781
5398 12.9933 83(9) 77.5604 68.9734
5399 12.9953 94(10) 78.4613 68.9687
5400 12.9973 85(9) 79.3413 68.9640
5401 12.9993 81(9) 80.1330 68.9594
5402 13.0013 85(9) 80.7663 68.9547
5403 13.0033 81(9) 81.1760 68.9500
5404 13.0053 85(9) 81.3105 68.9454
5405 13.0073 79(9) 81.1446 68.9407
5406 13.0093 78(9) 80.6880 68.9361
5407 13.0113 83(9) 79.9856 68.9315
5408 13.0133 79(9) 79.1068 68.9268
5409 13.0153 75(9) 78.1276 68.9222
5410 13.0173 74(9) 77.1185 68.9176
5411 13.0193 81(9) 76.1315 68.9130
5412 13.0213 77(9) 75.2047 68.9085
5413 13.0233 81(9) 74.3588 68.9039
5414 13.0253 78(9) 73.6041 68.8993
5415 13.0273 75(9) 72.9433 68.8947
5416 13.0293 78(9) 72.3737 68.8902
5417 13.0313 79(9) 71.8908 68.8856
5418 13.0333 77(9) 71.4870 68.8811
5419 13.0353 80(9) 71.1545 68.8766
5420 13.0373 75(9) 70.8849 68.8720
5421 13.0393 72(9) 70.6696 68.8675
5422 13.0413 76(9) 70.5001 68.8630
5423 13.0433 76(9) 70.3688 68.8585
5424 13.0453 68(8) 70.2682 68.8540
5425 13.0473 70(8) 70.1921 68.8495
5426 13.0493 72(8) 70.1350 68.8451
5427 13.0513 71(8) 70.0926 68.8406
5428 13.0533 76(9) 70.0614 68.8361
5429 13.0553 72(9) 70.0389 68.8317
5430 13.0573 67(8) 70.0231 68.8272
5431 13.0593 74(9) 70.0126 68.8228
5432 13.0613 68(8) 70.0067 68.8184
5433 13.0633 69(8) 70.0047 68.8140
5434 13.0653 78(9) 70.0222 68.8095
5435 13.0673 68(8) 70.0273 68.8051
5436 13.0693 74(9) 70.0355 68.8007
5437 13.0713 72(8) 70.0469 68.7964
5438 13.0733 72(9) 70.0614 68.7920
5439 13.0753 70(8) 70.0790 68.7876
5440 13.0773 65(8) 70.1000 68.7832
5441 13.0793 71(8) 70.1234 68.7789
5442 13.0813 77(9) 70.1473 68.7745
5443 13.0833 71(8) 70.1793 68.7702
5444 13.0853 69(8) 70.2155 68.7659
5445 13.0873 71(8) 70.2565 68.7615
5446 13.0893 73(9) 70.3027 68.7572
5447 13.0913 67(8) 70.3551 68.7529
5448 13.0933 70(8) 70.4148 68.7486
5449 13.0953 71(8) 70.4835 68.7443
5450 13.0973 74(9) 70.5631 68.7400
5451 13.0993 74(9) 70.6571 68.7358
5452 13.1013 75(9) 70.7695 68.7315
5453 13.1033 69(8) 70.9063 68.7272
5454 13.1053 72(8) 71.0767 68.7230
5455 13.1073 76(9) 71.2899 68.7187
5456 13.1093 72(8) 71.5610 68.7145
5457 13.1113 77(9) 71.9084 68.7103
5458 13.1133 78(9) 72.3547 68.7060
5459 13.1153 79(9) 72.9263 68.7018
5460 13.1173 77(9) 73.6531 68.6976
5461 13.1193 73(9) 74.5662 68.6934
5462 13.1213 77(9) 75.7008 68.6892
5463 13.1233 79(9) 77.0701 68.6850
5464 13.1253 80(9) 78.6937 68.6809
5465 13.1273 77(9) 80.5710 68.6767
5466 13.1293 78(9) 82.6825 68.6725
5467 13.1313 83(9) 84.9904 68.6684
5468 13.1333 83(9) 87.4248 68.6642
5469 13.1353 93(10) 89.9018 68.6601
5470 13.1373 97(10) 92.3208 68.6560
5471 13.1393 95(10) 94.5694 68.6519
5472 13.1413 100(10) 96.5347 68.6477
5473 13.1433 98(10) 98.1159 68.6436
5474 13.1453 103(10) 99.2427 68.6395
5475 13.1473 109(10) 99.9411 68.6355
5476 13.1493 102(10) 100.1532 68.6314
5477 13.1513 108(10) 100.0165 68.6273
5478 13.1533 103(10) 99.6484 68.6232
5479 13.1553 104(10) 99.1606 68.6192
5480 13.1573 104(10) 98.6311 68.6151
5481 13.1593 108(10) 98.0923 68.6111
5482 13.1613 98(10) 97.5332 68.6071
5483 13.1633 102(10) 96.9091 68.6030
5484 13.1653 109(10) 96.1591 68.5990
5485 13.1673 108(10) 95.2264 68.5950
5486 13.1693 101(10) 94.0794 68.5910
5487 13.1713 97(10) 92.7279 68.5870
5488 13.1733 87(9) 91.2262 68.5830
5489 13.1753 94(10) 89.6640 68.5790
5490 13.1773 93(10) 88.1421 68.5751
5491 13.1793 80(9) 86.7558 68.5711
5492 13.1813 85(9) 85.5856 68.5671
5493 13.1833 87(9) 84.6829 68.5632
5494 13.1853 79(9) 84.0870 68.5593
5495 13.1873 83(9) 83.8185 68.5553
5496 13.1893 80(9) 83.8849 68.5514
5497 13.1913 85(9) 84.2839 68.5475
5498 13.1933 83(9) 85.0065 68.5436
5499 13.1953 86(9) 86.0440 68.5397
5500 13.1973 87(9) 87.3788 68.5358
5501 13.1993 83(9) 89.0105 68.5319
5502 13.2013 87(9) 90.9461 68.5280
5503 13.2033 94(10) 93.2149 68.5241
5504 13.2053 92(10) 95.8559 68.5203
5505 13.2073 91(10) 98.9945 68.5164
5506 13.2093 99(10) 102.7457 68.5126
5507 13.2113 94(10) 107.2799 68.5087
5508 13.2133 108(10) 112.7923 68.5049
5509 13.2153 105(10) 119.4595 68.5011
5510 13.2173 121(11) 127.4136 68.4973
5511 13.2193 128(11) 136.7015 68.4934
5512 13.2213 131(11) 147.2108 68.4896
5513 13.2233 152(12) 158.7149 68.4858
5514 13.2253 172(13) 170.8295 68.4821
5515 13.2273 179(13) 183.0075 68.4783
5516 13.2293 203(14) 194.5967 68.4745
5517 13.2313 219(15) 204.8607 68.4707
5518 13.2333 238(15) 213.0428 68.4670
5519 13.2353 239(15) 218.4583 68.4632
5520 13.2373 250(16) 220.5997 68.4595
5521 13.2393 238(15) 219.2319 68.4558
5522 13.2413 236(15) 214.4516 68.4520
5523 13.2433 216(15) 206.6744 68.4483
5524 13.2453 212(15) 196.5647 68.4446
5525 13.2473 195(14) 184.9185 68.4409
5526 13.2493 185(14) 172.5309 68.4372
5527 13.2513 169(13) 160.0833 68.4335
5528 13.2533 144(12) 148.1113 68.4299
5529 13.2553 138(12) 136.9609 68.4262
5530 13.2573 135(12) 126.8373 68.4225
5531 13.2593 117(11) 117.8195 68.4189
5532 13.2613 112(11) 109.9500 68.4152
5533 13.2633 97(10) 103.1773 68.4116
5534 13.2653 96(10) 97.4293 68.4079
5535 13.2673 95(10) 92.6229 68.4043
5536 13.2693 83(9) 88.6564 68.4007
5537 13.2713 86(9) 85.4269 68.3971
5538 13.2733 79(9) 82.8320 68.3935
5539 13.2753 80(9) 80.7735 68.3899
5540 13.2773 81(9) 79.1606 68.3863
5541 13.2793 84(9) 77.9118 68.3827
5542 13.2813 76(9) 76.9593 68.3791
5543 13.2833 74(9) 76.2467 68.3756
5544 13.2853 78(9) 75.7311 68.3720
5545 13.2873 74(9) 75.3828 68.3685
5546 13.2893 74(9) 75.1832 68.3649
5547 13.2913 75(9) 75.1235 68.3614
5548 13.2933 83(9) 75.2021 68.3579
5549 13.2953 80(9) 75.4220 68.3544
5550 13.2973 73(9) 75.7874 68.3508
5551 13.2993 79(9) 76.3008 68.3473
5552 13.3013 77(9) 76.9591 68.3438
5553 13.3033 79(9) 77.7889 68.3404
5554 13.3053 77(9) 78.6938 68.3369
5555 13.3073 83(9) 79.6763 68.3334
5556 13.3093 83(9) 80.6909 68.3299
5557 13.3113 80(9) 81.6808 68.3265
5558 13.3133 85(9) 82.5811 68.3230
5559 13.3153 89(9) 83.3228 68.3196
5560 13.3173 92(10) 83.8385 68.3161
5561 13.3193 85(9) 84.0715 68.3127
5562 13.3213 82(9) 83.9877 68.3093
5563 13.3233 85(9) 83.5860 68.3059
5564 13.3253 86(9) 82.9019 68.3025
5565 13.3273 89(9) 82.0010 68.2991
5566 13.3293 81(9) 80.9636 68.2957
5567 13.3313 77(9) 79.8678 68.2923
5568 13.3333 83(9) 78.7808 68.2889
5569 13.3353 82(9) 77.7840 68.2855
5570 13.3373 77(9) 76.8445 68.2822
5571 13.3393 72(8) 76.0147 68.2788
5572 13.3413 73(9) 75.3051 68.2755
5573 13.3433 72(9) 74.7197 68.2721
5574 13.3453 71(8) 74.2586 68.2688
5575 13.3473 75(9) 73.9205 68.2655
5576 13.3493 75(9) 73.7024 68.2622
5577 13.3513 71(8) 73.6010 68.2589
5578 13.3533 78(9) 73.6130 68.2556
5579 13.3553 71(8) 73.7412 68.2523
5580 13.3573 74(9) 73.9721 68.2490
5581 13.3593 74(9) 74.3089 68.2457
5582 13.3613 75(9) 74.7730 68.2424
5583 13.3633 71(8) 75.3217 68.2392
5584 13.3653 79(9) 75.9793 68.2359
5585 13.3673 67(8) 76.7507 68.2327
5586 13.3693 76(9) 77.6425 68.2294
5587 13.3713 77(9) 78.6638 68.2262
5588 13.3733 82(9) 79.8244 68.2230
5589 13.3753 76(9) 81.1380 68.2197
5590 13.3773 76(9) 82.6215 68.2165
5591 13.3793 77(9) 84.2948 68.2133
5592 13.3813 78(9) 86.1797 68.2101
5593 13.3833 85(9) 88.2957 68.2069
5594 13.3853 94(10) 90.6472 68.2037
5595 13.3873 86(9) 93.2211 68.2006
5596 13.3893 92(10) 95.9746 68.1974
5597 13.3913 93(10) 98.8326 68.1942
5598 13.3933 99(10) 101.6865 68.1911
5599 13.3953 99(10) 104.3964 68.1879
5600 13.3973 96(10) 106.7943 68.1848
5601 13.3993 107(10) 108.7023 68.1817
5602 13.4013 113(11) 109.9395 68.1786
5603 13.4033 113(11) 110.3299 68.1754
5604 13.4053 127(11) 109.8434 68.1723
5605 13.4073 114(11) 108.4625 68.1692
5606 13.4093 108(10) 106.2993 68.1661
5607 13.4113 113(11) 103.5672 68.1630
5608 13.4133 101(10) 100.4649 68.1600
5609 13.4153 97(10) 97.2308 68.1569
5610 13.4173 89(9) 94.0477 68.1538
5611 13.4193 86(9) 91.0479 68.1508
5612 13.4213 82(9) 88.3158 68.1477
5613 13.4233 86(9) 85.8956 68.1447
5614 13.4253 83(9) 83.7872 68.1416
5615 13.4273 83(9) 82.0233 68.1386
5616 13.4293 78(9) 80.5655 68.1356
5617 13.4313 72(9) 79.3894 68.1326
5618 13.4333 81(9) 78.4604 68.1296
5619 13.4353 74(9) 77.7423 68.1266
5620 13.4373 80(9) 77.1974 68.1236
5621 13.4393 78(9) 76.7910 68.1206
5622 13.4413 75(9) 76.4919 68.1176
5623 13.4433 75(9) 76.2756 68.1146
5624 13.4453 77(9) 76.1242 68.1117
5625 13.4473 83(9) 76.0254 68.1087
5626 13.4493 77(9) 75.9710 68.1058
5627 13.4513 81(9) 75.9573 68.1028
5628 13.4533 80(9) 75.9851 68.0999
5629 13.4553 72(8) 76.0604 68.0970
5630 13.4573 69(8) 76.1932 68.0941
5631 13.4593 68(8) 76.3940 68.0911
5632 13.4613 77(9) 76.6864 68.0882
5633 13.4633 74(9) 77.0345 68.0853
5634 13.4653 76(9) 77.4278 68.0825
5635 13.4673 68(8) 77.8714 68.0796
5636 13.4693 76(9) 78.3170 68.0767
5637 13.4713 78(9) 78.7232 68.0738
5638 13.4733 75(9) 79.0446 68.0710
5639 13.4753 75(9) 79.2362 68.0681
5640 13.4773 80(9) 79.2599 68.0653
5641 13.4793 79(9) 79.0923 68.0624
5642 13.4813 82(9) 78.7318 68.0596
5643 13.4833 72(8) 78.2000 68.0568
5644 13.4853 76(9) 77.5377 68.0539
5645 13.4873 74(9) 76.7947 68.0511
5646 13.4893 81(9) 76.0193 68.0483
5647 13.4913 78(9) 75.2525 68.0455
5648 13.4933 78(9) 74.4325 68.0427
5649 13.4953 80(9) 73.7618 68.0400
5650 13.4973 72(8) 73.1588 68.0372
5651 13.4993 69(8) 72.5319 68.0344
5652 13.5013 76(9) 72.0751 68.0317
5653 13.5033 72(8) 71.6891 68.0289
5654 13.5053 75(9) 71.3703 68.0262
5655 13.5073 77(9) 71.1142 68.0234
5656 13.5093 72(8) 70.9163 68.0207
5657 13.5113 69(8) 70.7721 68.0180
5658 13.5133 77(9) 70.6779 68.0153
5659 13.5153 68(8) 70.6308 68.0125
5660 13.5173 70(8) 70.6293 68.0098
5661 13.5193 70(8) 70.6743 68.0071
5662 13.5213 77(9) 70.7690 68.0045
5663 13.5233 68(8) 70.9203 68.0018
5664 13.5253 72(8) 71.1387 67.9991
5665 13.5273 75(9) 71.4399 67.9964
5666 13.5293 70(8) 71.8443 67.9938
5667 13.5313 70(8) 72.3769 67.9911
5668 13.5333 74(9) 73.0677 67.9885
5669 13.5353 73(9) 73.9494 67.9858
5670 13.5373 69(8) 75.0550 67.9832
5671 13.5393 72(8) 76.4204 67.9806
5672 13.5413 69(8) 78.0579 67.9780
5673 13.5433 79(9) 79.9813 67.9754
5674 13.5453 74(9) 82.1829 67.9727
5675 13.5473 80(9) 84.6320 67.9702
5676 13.5493 80(9) 87.2730 67.9676
5677 13.5513 85(9) 90.0244 67.9650
5678 13.5533 93(10) 92.7814 67.9624
5679 13.5553 95(10) 95.4922 67.9598
5680 13.5573 96(10) 97.8796 67.9573
5681 13.5593 112(11) 99.8793 67.9547
5682 13.5613 112(11) 101.3720 67.9522
5683 13.5633 110(11) 102.2759 67.9496
5684 13.5653 109(10) 102.5711 67.9471
5685 13.5673 109(10) 102.3165 67.9446
5686 13.5693 110(10) 101.6478 67.9421
5687 13.5713 108(10) 100.7511 67.9395
5688 13.5733 98(10) 99.8242 67.9370
5689 13.5753 102(10) 99.0404 67.9345
5690 13.5773 102(10) 98.5255 67.9321
5691 13.5793 101(10) 98.3491 67.9296
5692 13.5813 99(10) 98.5106 67.9271
5693 13.5833 105(10) 99.0087 67.9246
5694 13.5853 91(10) 99.7560 67.9221
5695 13.5873 96(10) 100.6528 67.9197
5696 13.5893 96(10) 101.5815 67.9173
5697 13.5913 101(10) 102.4183 67.9148
5698 13.5933 90(9) 103.0488 67.9124
5699 13.5953 99(10) 103.3849 67.9099
5700 13.5973 94(10) 103.3874 67.9075
5701 13.5993 97(10) 103.0766 67.9051
5702 13.6013 93(10) 102.5293 67.9027
5703 13.6033 96(10) 101.8553 67.9003
5704 13.6053 100(10) 101.1777 67.8979
5705 13.6073 96(10) 100.5552 67.8955
5706 13.6093 93(10) 100.0408 67.8931
5707 13.6113 97(10) 99.6286 67.8908
5708 13.6133 96(10) 99.2748 67.8884
5709 13.6153 96(10) 98.9082 67.8860
5710 13.6173 94(10) 98.4451 67.8837
5711 13.6193 99(10) 97.8024 67.8813
5712 13.6213 99(10) 96.9103 67.8790
5713 13.6233 104(10) 95.7287 67.8767
5714 13.6253 96(10) 94.2511 67.8744
5715 13.6273 100(10) 92.5135 67.8720
5716 13.6293 92(10) 90.5884 67.8697
5717 13.6313 97(10) 88.5699 67.8674
5718 13.6333 91(10) 86.5537 67.8651
5719 13.6353 85(9) 84.6260 67.8628
5720 13.6373 87(9) 82.8513 67.8606
5721 13.6393 82(9) 81.2703 67.8583
5722 13.6413 75(9) 79.9230 67.8560
5723 13.6433 87(9) 78.8228 67.8538
5724 13.6453 81(9) 77.9794 67.8515
5725 13.6473 78(9) 77.3973 67.8493
5726 13.6493 80(9) 77.0728 67.8470
5727 13.6513 77(9) 77.0066 67.8448
5728 13.6533 86(9) 77.1820 67.8426
5729 13.6553 77(9) 77.5775 67.8403
5730 13.6573 78(9) 78.1619 67.8381
5731 13.6593 81(9) 78.8935 67.8359
5732 13.6613 83(9) 79.7196 67.8337
5733 13.6633 82(9) 80.5794 67.8315
5734 13.6653 80(9) 81.4050 67.8293
5735 13.6673 83(9) 82.0900 67.8271
5736 13.6693 82(9) 82.6363 67.8250
5737 13.6713 84(9) 82.9464 67.8228
5738 13.6733 75(9) 82.9769 67.8207
5739 13.6753 80(9) 82.7123 67.8185
5740 13.6773 77(9) 82.1707 67.8164
5741 13.6793 81(9) 81.4016 67.8142
5742 13.6813 76(9) 80.4752 67.8121
5743 13.6833 69(8) 79.4676 67.8100
5744 13.6853 73(9) 78.4483 67.8078
5745 13.6873 81(9) 77.4762 67.8057
5746 13.6893 73(9) 76.5953 67.8036
5747 13.6913 84(9) 75.8425 67.8015
5748 13.6933 80(9) 75.2343 67.7994
5749 13.6953 78(9) 74.7930 67.7974
5750 13.6973 78(9) 74.5327 67.7953
5751 13.6993 79(9) 74.4639 67.7932
5752 13.7013 75(9) 74.5906 67.7911
5753 13.7033 74(9) 74.9193 67.7891
5754 13.7053 76(9) 75.4418 67.7870
5755 13.7073 77(9) 76.1438 67.7850
5756 13.7093 81(9) 77.0006 67.7830
5757 13.7113 80(9) 77.9764 67.7809
5758 13.7133 79(9) 79.0247 67.7789
5759 13.7153 79(9) 80.1076 67.7769
5760 13.7173 81(9) 81.1207 67.7749
5761 13.7193 88(9) 82.0136 67.7729
5762 13.7213 80(9) 82.7160 67.7709
5763 13.7233 90(9) 83.1639 67.7689
5764 13.7253 90(9) 83.3093 67.7669
5765 13.7273 84(9) 83.1302 67.7649
5766 13.7293 93(10) 82.6388 67.7629
5767 13.7313 84(9) 81.8802 67.7610
5768 13.7333 87(9) 80.9234 67.7590
5769 13.7353 83(9) 79.8456 67.7571
5770 13.7373 85(9) 78.7188 67.7551
5771 13.7393 71(8) 77.6248 67.7532
5772 13.7413 72(8) 76.5596 67.7513
5773 13.7433 75(9) 75.5631 67.7493
5774 13.7453 69(8) 74.6730 67.7474
5775 13.7473 73(9) 73.8856 67.7455
5776 13.7493 71(8) 73.2022 67.7436
5777 13.7513 71(8) 72.6200 67.7417
5778 13.7533 81(9) 72.1348 67.7398
5779 13.7553 69(8) 71.7399 67.7379
5780 13.7573 70(8) 71.4285 67.7361
5781 13.7593 69(8) 71.1938 67.7342
5782 13.7613 66(8) 71.0290 67.7323
5783 13.7633 73(9) 70.9288 67.7305
5784 13.7653 76(9) 70.8888 67.7286
5785 13.7673 73(9) 70.9070 67.7268
5786 13.7693 66(8) 70.9835 67.7250
5787 13.7713 69(8) 71.1216 67.7231
5788 13.7733 64(8) 71.3281 67.7213
5789 13.7753 67(8) 71.6140 67.7195
5790 13.7773 74(9) 71.9946 67.7177
5791 13.7793 73(9) 72.4898 67.7159
5792 13.7813 74(9) 73.1251 67.7141
5793 13.7833 72(8) 73.9315 67.7123
5794 13.7853 73(9) 74.9449 67.7105
5795 13.7873 75(9) 76.2064 67.7087
5796 13.7893 72(8) 77.7602 67.7069
5797 13.7913 79(9) 79.6523 67.7052
5798 13.7933 83(9) 81.9375 67.7034
5799 13.7953 89(9) 84.6240 67.7017
5800 13.7973 84(9) 87.7454 67.6999
5801 13.7993 93(10) 91.3002 67.6982
5802 13.8013 100(10) 95.2653 67.6964
5803 13.8033 95(10) 99.5619 67.6947
5804 13.8053 104(10) 104.0986 67.6930
5805 13.8073 106(10) 108.7342 67.6913
5806 13.8093 102(10) 113.3006 67.6896
5807 13.8113 120(11) 117.5974 67.6879
5808 13.8133 121(11) 121.4003 67.6862
5809 13.8153 121(11) 124.4709 67.6845
5810 13.8173 124(11) 126.5777 67.6828
5811 13.8193 125(11) 127.5230 67.6811
5812 13.8213 125(11) 127.1904 67.6795
5813 13.8233 131(11) 125.5784 67.6778
5814 13.8253 125(11) 122.8167 67.6762
5815 13.8273 111(11) 119.1460 67.6745
5816 13.8293 110(11) 114.8298 67.6729
5817 13.8313 121(11) 110.2439 67.6712
5818 13.8333 106(10) 105.6441 67.6696
5819 13.8353 108(10) 101.1775 67.6680
5820 13.8373 102(10) 97.0121 67.6664
5821 13.8393 97(10) 93.2385 67.6648
5822 13.8413 98(10) 89.9076 67.6632
5823 13.8433 84(9) 87.0412 67.6616
5824 13.8453 86(9) 84.6453 67.6600
5825 13.8473 77(9) 82.7081 67.6584
5826 13.8493 77(9) 81.2299 67.6568
5827 13.8513 79(9) 80.1399 67.6552
5828 13.8533 83(9) 79.4198 67.6537
5829 13.8553 83(9) 79.0250 67.6521
5830 13.8573 79(9) 78.9026 67.6506
5831 13.8593 80(9) 78.9934 67.6490
5832 13.8613 81(9) 79.2325 67.6475
5833 13.8633 81(9) 79.5200 67.6459
5834 13.8653 79(9) 79.8522 67.6444
5835 13.8673 81(9) 80.1299 67.6429
5836 13.8693 85(9) 80.2930 67.6414
5837 13.8713 78(9) 80.2934 67.6399
5838 13.8733 74(9) 80.1016 67.6384
5839 13.8753 92(10) 79.7124 67.6369
5840 13.8773 74(9) 79.1456 67.6354
5841 13.8793 74(9) 78.4410 67.6339
5842 13.8813 82(9) 77.6485 67.6324
5843 13.8833 78(9) 76.8120 67.6310
5844 13.8853 76(9) 75.9862 67.6295
5845 13.8873 78(9) 75.1982 67.6280
5846 13.8893 81(9) 74.4781 67.6266
5847 13.8913 78(9) 73.8061 67.6252
5848 13.8933 77(9) 73.2412 67.6237
5849 13.8953 78(9) 72.7670 67.6223
5850 13.8973 75(9) 72.3863 67.6209
5851 13.8993 73(9) 72.1012 67.6194
5852 13.9013 75(9) 71.9133 67.6180
5853 13.9033 72(8) 71.8243 67.6166
5854 13.9053 73(9) 71.8363 67.6152
5855 13.9073 69(8) 71.9514 67.6138
5856 13.9093 77(9) 72.1712 67.6124
5857 13.9113 79(9) 72.4960 67.6111
5858 13.9133 75(9) 72.9565 67.6097
5859 13.9153 76(9) 73.4835 67.6083
5860 13.9173 81(9) 74.0993 67.6069
5861 13.9193 81(9) 74.7889 67.6056
5862 13.9213 80(9) 75.5312 67.6042
5863 13.9233 80(9) 76.2994 67.6029
5864 13.9253 76(9) 77.0600 67.6016
5865 13.9273 79(9) 77.7768 67.6002
5866 13.9293 79(9) 78.4114 67.5989
5867 13.9313 82(9) 78.9267 67.5976
5868 13.9333 82(9) 79.2917 67.5963
5869 13.9353 78(9) 79.4876 67.5950
5870 13.9373 75(9) 79.5135 67.5937
5871 13.9393 82(9) 79.3897 67.5924
5872 13.9413 78(9) 79.1393 67.5911
5873 13.9433 77(9) 78.8445 67.5898
5874 13.9453 73(9) 78.5413 67.5885
5875 13.9473 83(9) 78.2764 67.5873
5876 13.9493 85(9) 78.0874 67.5860
5877 13.9513 76(9) 78.0029 67.5847
5878 13.9533 75(9) 78.0518 67.5835
5879 13.9553 73(9) 78.2293 67.5822
5880 13.9573 80(9) 78.5534 67.5810
5881 13.9593 83(9) 79.0294 67.5798
5882 13.9613 78(9) 79.6603 67.5785
5883 13.9633 78(9) 80.4476 67.5773
5884 13.9653 78(9) 81.3888 67.5761
5885 13.9673 79(9) 82.4773 67.5749
5886 13.9693 88(9) 83.6977 67.5737
5887 13.9713 84(9) 85.0230 67.5725
5888 13.9733 78(9) 86.4132 67.5713
5889 13.9753 91(10) 87.8172 67.5701
5890 13.9773 92(10) 89.1731 67.5689
5891 13.9793 96(10) 90.4172 67.5678
5892 13.9813 87(9) 91.5083 67.5666
5893 13.9833 85(9) 92.3599 67.5654
5894 13.9853 96(10) 92.9680 67.5643
5895 13.9873 93(10) 93.3430 67.5631
5896 13.9893 99(10) 93.5291 67.5620
5897 13.9913 93(10) 93.5942 67.5609
5898 13.9933 95(10) 93.6109 67.5597
5899 13.9953 101(10) 93.6204 67.5586
5900 13.9973 99(10) 93.6873 67.5575
5901 13.9993 88(9) 93.7922 67.5564
5902 14.0013 91(10) 93.9021 67.5553
5903 14.0033 95(10) 93.9601 67.5542
5904 14.0053 94(10) 93.8941 67.5531
5905 14.0073 94(10) 93.6354 67.5520
5906 14.0093 91(10) 93.1036 67.5509
5907 14.0113 95(10) 92.2652 67.5499
5908 14.0133 101(10) 91.1174 67.5488
5909 14.0153 97(10) 89.6981 67.5477
5910 14.0173 98(10) 88.0809 67.5467
5911 14.0193 90(9) 86.3545 67.5456
5912 14.0213 84(9) 84.6076 67.5446
5913 14.0233 85(9) 82.9162 67.5435
5914 14.0253 84(9) 81.3387 67.5425
5915 14.0273 91(10) 79.9157 67.5415
5916 14.0293 72(8) 78.6763 67.5404
5917 14.0313 79(9) 77.6502 67.5394
5918 14.0333 81(9) 76.8242 67.5384
5919 14.0353 76(9) 76.2190 67.5374
5920 14.0373 72(9) 75.8407 67.5364
5921 14.0393 73(9) 75.6937 67.5354
5922 14.0413 77(9) 75.7801 67.5344
5923 14.0433 77(9) 76.0980 67.5335
5924 14.0453 82(9) 76.6407 67.5325
5925 14.0473 73(9) 77.3941 67.5315
5926 14.0493 79(9) 78.3359 67.5306
5927 14.0513 80(9) 79.4339 67.5296
5928 14.0533 83(9) 80.6461 67.5286
5929 14.0553 82(9) 81.9213 67.5277
5930 14.0573 79(9) 83.1983 67.5268
5931 14.0593 80(9) 84.4120 67.5258
5932 14.0613 86(9) 85.4947 67.5249
5933 14.0633 91(10) 86.3830 67.5240
5934 14.0653 87(9) 87.0256 67.5231
5935 14.0673 92(10) 87.3923 67.5222
5936 14.0693 81(9) 87.4818 67.5213
5937 14.0713 84(9) 87.3255 67.5204
5938 14.0733 86(9) 86.9837 67.5195
5939 14.0753 77(9) 86.5327 67.5186
5940 14.0773 89(9) 86.0765 67.5177
5941 14.0793 83(9) 85.7038 67.5168
5942 14.0813 77(9) 85.5007 67.5160
5943 14.0833 83(9) 85.5382 67.5151
5944 14.0853 91(10) 85.8674 67.5142
5945 14.0873 79(9) 86.5176 67.5134
5946 14.0893 89(9) 87.4954 67.5125
5947 14.0913 93(10) 88.7852 67.5117
5948 14.0933 89(9) 90.2824 67.5109
5949 14.0953 88(9) 92.0669 67.5100
5950 14.0973 94(10) 93.9944 67.5092
5951 14.0993 95(10) 95.9736 67.5084
5952 14.1013 99(10) 97.9015 67.5076
5953 14.1033 106(10) 99.6691 67.5068
5954 14.1053 115(11) 101.1730 67.5060
5955 14.1073 115(11) 102.3286 67.5052
5956 14.1093 121(11) 103.0808 67.5044
5957 14.1113 110(10) 103.4120 67.5036
5958 14.1133 102(10) 103.3520 67.5028
5959 14.1153 102(10) 102.8908 67.5021
5960 14.1173 95(10) 102.0736 67.5013
5961 14.1193 109(10) 100.9209 67.5005
5962 14.1213 93(10) 99.4529 67.4998
5963 14.1233 98(10) 97.6980 67.4990
5964 14.1253 92(10) 95.7047 67.4983
5965 14.1273 94(10) 93.5453 67.4976
5966 14.1293 89(9) 91.3089 67.4968
5967 14.1313 87(9) 89.0888 67.4961
5968 14.1333 84(9) 86.9686 67.4954
5969 14.1353 89(9) 85.0182 67.4947
5970 14.1373 84(9) 83.2938 67.4940
5971 14.1393 85(9) 81.8086 67.4933
5972 14.1413 79(9) 80.5868 67.4926
5973 14.1433 78(9) 79.6323 67.4919
5974 14.1453 81(9) 78.9284 67.4912
5975 14.1473 81(9) 78.4930 67.4905
5976 14.1493 78(9) 78.2926 67.4898
5977 14.1513 82(9) 78.3148 67.4892
5978 14.1533 79(9) 78.5434 67.4885
5979 14.1553 77(9) 78.9627 67.4879
5980 14.1573 82(9) 79.5580 67.4872
5981 14.1593 77(9) 80.3168 67.4866
5982 14.1613 80(9) 81.2271 67.4859
5983 14.1633 77(9) 82.2843 67.4853
5984 14.1653 80(9) 83.4749 67.4846
5985 14.1673 83(9) 84.7976 67.4840
5986 14.1693 84(9) 86.2458 67.4834
5987 14.1713 83(9) 87.8046 67.4828
5988 14.1733 92(10) 89.4461 67.4822
5989 14.1753 87(9) 91.1211 67.4816
5990 14.1773 92(10) 92.7628 67.4810
5991 14.1793 87(9) 94.2855 67.4804
5992 14.1813 97(10) 95.5910 67.4798
5993 14.1833 105(10) 96.5761 67.4792
5994 14.1853 98(10) 97.1448 67.4787
5995 14.1873 102(10) 97.2243 67.4781
5996 14.1893 104(10) 96.7820 67.4775
5997 14.1913 102(10) 95.8382 67.4770
5998 14.1933 107(10) 94.4671 67.4764
5999 14.1953 98(10) 92.7835 67.4759
6000 14.1973 92(10) 90.9195 67.4753
6001 14.1993 96(10) 89.0019 67.4748
6002 14.2013 90(9) 87.1409 67.4743
6003 14.2033 84(9) 85.4178 67.4737
6004 14.2053 76(9) 83.8891 67.4732
6005 14.2073 86(9) 82.5887 67.4727
6006 14.2093 83(9) 81.5205 67.4722
6007 14.2113 76(9) 80.7074 67.4717
6008 14.2133 83(9) 80.1275 67.4712
6009 14.2153 80(9) 79.7603 67.4707
6010 14.2173 75(9) 79.6275 67.4702
6011 14.2193 79(9) 79.6016 67.4697
6012 14.2213 82(9) 79.6968 67.4693
6013 14.2233 85(9) 79.8793 67.4688
6014 14.2253 86(9) 80.1180 67.4683
6015 14.2273 88(9) 80.3875 67.4679
6016 14.2293 88(9) 80.6728 67.4674
6017 14.2313 87(9) 80.9711 67.4670
6018 14.2333 77(9) 81.2937 67.4665
6019 14.2353 85(9) 81.6575 67.4661
6020 14.2373 88(9) 82.0931 67.4657
6021 14.2393 84(9) 82.6137 67.4652
6022 14.2413 86(9) 83.2230 67.4648
6023 14.2433 87(9) 83.9099 67.4644
6024 14.2453 82(9) 84.6468 67.4640
6025 14.2473 81(9) 85.3925 67.4636
6026 14.2493 80(9) 86.0950 67.4632
6027 14.2513 87(9) 86.6971 67.4628
6028 14.2533 84(9) 87.1402 67.4624
6029 14.2553 79(9) 87.3751 67.4620
6030 14.2573 91(10) 87.3697 67.4616
6031 14.2593 77(9) 87.0950 67.4613
6032 14.2613 76(9) 86.6227 67.4609
6033 14.2633 81(9) 85.9810 67.4605
6034 14.2653 88(9) 85.2368 67.4602
6035 14.2673 77(9) 84.4596 67.4598
6036 14.2693 82(9) 83.7081 67.4595
6037 14.2713 81(9) 83.0252 67.4591
6038 14.2733 86(9) 82.4367 67.4588
6039 14.2753 86(9) 81.9532 67.4585
6040 14.2773 83(9) 81.6039 67.4581
6041 14.2793 84(9) 81.3184 67.4578
6042 14.2813 83(9) 81.1128 67.4575
6043 14.2833 76(9) 80.9720 67.4572
6044 14.2853 81(9) 80.8841 67.4569
6045 14.2873 77(9) 80.8186 67.4566
6046 14.2893 79(9) 80.8212 67.4563
6047 14.2913 84(9) 80.8683 67.4560
6048 14.2933 84(9) 80.9573 67.4557
6049 14.2953 81(9) 81.0784 67.4554
6050 14.2973 84(9) 81.2123 67.4552
6051 14.2993 79(9) 81.3304 67.4549
6052 14.3013 85(9) 81.3969 67.4546
6053 14.3033 77(9) 81.3728 67.4544
6054 14.3053 83(9) 81.2213 67.4541
6055 14.3073 89(9) 80.9146 67.4539
6056 14.3093 85(9) 80.4405 67.4536
6057 14.3113 86(9) 79.8066 67.4534
6058 14.3133 84(9) 79.0394 67.4531
6059 14.3153 82(9) 78.1785 67.4529
6060 14.3173 83(9) 77.2677 67.4527
6061 14.3193 71(8) 76.3490 67.4525
6062 14.3213 74(9) 75.4554 67.4523
6063 14.3233 75(9) 74.6112 67.4521
6064 14.3253 74(9) 73.8456 67.4519
6065 14.3273 82(9) 73.1406 67.4517
6066 14.3293 68(8) 72.5129 67.4515
6067 14.3313 73(9) 71.9623 67.4513
6068 14.3333 74(9) 71.4897 67.4511
6069 14.3353 66(8) 71.0856 67.4509
6070 14.3373 74(9) 70.7484 67.4508
6071 14.3393 75(9) 70.4731 67.4506
6072 14.3413 70(8) 70.2556 67.4504
6073 14.3433 73(9) 70.0779 67.4503
6074 14.3453 63(8) 69.9646 67.4501
6075 14.3473 79(9) 69.8995 67.4500
6076 14.3493 69(8) 69.8751 67.4498
6077 14.3513 70(8) 69.9068 67.4497
6078 14.3533 73(9) 69.9907 67.4496
6079 14.3553 77(9) 70.1325 67.4494
6080 14.3573 72(8) 70.3400 67.4493
6081 14.3593 71(8) 70.6230 67.4492
6082 14.3613 70(8) 70.9927 67.4491
6083 14.3633 74(9) 71.4610 67.4490
6084 14.3653 77(9) 72.0391 67.4489
6085 14.3673 76(9) 72.7360 67.4488
6086 14.3693 77(9) 73.5571 67.4487
6087 14.3713 69(8) 74.5012 67.4486
6088 14.3733 72(8) 75.5607 67.4485
6089 14.3753 83(9) 76.7194 67.4485
6090 14.3773 77(9) 77.9524 67.4484
6091 14.3793 75(9) 79.2260 67.4483
6092 14.3813 73(9) 80.4989 67.4483
6093 14.3833 84(9) 81.7245 67.4482
6094 14.3853 79(9) 82.8241 67.4482
6095 14.3873 80(9) 83.8007 67.4481
6096 14.3893 75(9) 84.5819 67.4481
6097 14.3913 73(9) 85.1342 67.4480
6098 14.3933 78(9) 85.4467 67.4480
6099 14.3953 83(9) 85.5260 67.4480
6100 14.3973 79(9) 85.4114 67.4480
6101 14.3993 74(9) 85.1574 67.4479
6102 14.4013 77(9) 84.8015 67.4479
6103 14.4033 78(9) 84.4404 67.4479
6104 14.4053 83(9) 84.0901 67.4479
6105 14.4073 80(9) 83.7712 67.4479
6106 14.4093 85(9) 83.4871 67.4479
6107 14.4113 74(9) 83.2278 67.4479
6108 14.4133 80(9) 82.9739 67.4480
6109 14.4153 89(9) 82.7021 67.4480
6110 14.4173 83(9) 82.3916 67.4480
6111 14.4193 74(9) 82.0283 67.4480
6112 14.4213 78(9) 81.6181 67.4481
6113 14.4233 81(9) 81.1465 67.4481
6114 14.4253 83(9) 80.6346 67.4482
6115 14.4273 89(9) 80.0953 67.4482
6116 14.4293 83(9) 79.5414 67.4483
6117 14.4313 79(9) 78.9844 67.4483
6118 14.4333 77(9) 78.4341 67.4484
6119 14.4353 73(9) 77.8977 67.4485
6120 14.4373 83(9) 77.3800 67.4485
6121 14.4393 89(9) 76.8817 67.4486
6122 14.4413 80(9) 76.4010 67.4487
6123 14.4433 80(9) 75.9287 67.4488
6124 14.4453 78(9) 75.4777 67.4489
6125 14.4473 72(8) 75.0445 67.4490
6126 14.4493 75(9) 74.6378 67.4491
6127 14.4513 75(9) 74.2722 67.4492
6128 14.4533 66(8) 73.9651 67.4493
6129 14.4553 79(9) 73.7370 67.4494
6130 14.4573 78(9) 73.6093 67.4495
6131 14.4593 79(9) 73.6051 67.4497
6132 14.4613 77(9) 73.7490 67.4498
6133 14.4633 68(8) 74.0676 67.4499
6134 14.4653 75(9) 74.5898 67.4501
6135 14.4673 72(8) 75.3137 67.4502
6136 14.4693 75(9) 76.3347 67.4504
6137 14.4713 76(9) 77.6476 67.4505
6138 14.4733 77(9) 79.2739 67.4507
6139 14.4753 92(10) 81.2257 67.4509
6140 14.4773 81(9) 83.4972 67.4510
6141 14.4793 85(9) 86.0666 67.4512
6142 14.4813 76(9) 88.8885 67.4514
6143 14.4833 86(9) 91.8933 67.4516
6144 14.4853 90(10) 94.9869 67.4517
6145 14.4873 93(10) 98.0526 67.4519
6146 14.4893 94(10) 100.9561 67.4521
6147 14.4913 94(10) 103.5459 67.4523
6148 14.4933 95(10) 105.6700 67.4525
6149 14.4953 109(10) 107.1840 67.4527
6150 14.4973 98(10) 107.9694 67.4530
6151 14.4993 104(10) 107.9567 67.4532
6152 14.5013 98(10) 107.1428 67.4534
6153 14.5033 100(10) 105.6006 67.4536
6154 14.5053 119(11) 103.4645 67.4539
6155 14.5073 98(10) 100.9059 67.4541
6156 14.5093 96(10) 98.0932 67.4543
6157 14.5113 95(10) 95.2048 67.4546
6158 14.5133 92(10) 92.3620 67.4548
6159 14.5153 94(10) 89.6617 67.4551
6160 14.5173 88(9) 87.1770 67.4554
6161 14.5193 78(9) 84.9547 67.4556
6162 14.5213 83(9) 83.0269 67.4559
6163 14.5233 84(9) 81.4150 67.4562
6164 14.5253 77(9) 80.1331 67.4564
6165 14.5273 78(9) 79.1905 67.4567
6166 14.5293 75(9) 78.5942 67.4570
6167 14.5313 84(9) 78.3465 67.4573
6168 14.5333 82(9) 78.4461 67.4576
6169 14.5353 90(9) 78.8857 67.4579
6170 14.5373 88(9) 79.6505 67.4582
6171 14.5393 79(9) 80.6963 67.4585
6172 14.5413 82(9) 82.0261 67.4588
6173 14.5433 89(9) 83.5694 67.4591
6174 14.5453 78(9) 85.2638 67.4595
6175 14.5473 88(9) 87.0331 67.4598
6176 14.5493 86(9) 88.7903 67.4601
6177 14.5513 96(10) 90.4393 67.4605
6178 14.5533 81(9) 91.8805 67.4608
6179 14.5553 85(9) 93.0280 67.4611
6180 14.5573 85(9) 93.7827 67.4615
6181 14.5593 88(9) 94.0580 67.4619
6182 14.5613 86(9) 93.8390 67.4622
6183 14.5633 81(9) 93.1412 67.4626
6184 14.5653 88(9) 92.0255 67.4629
6185 14.5673 90(9) 90.5804 67.4633
6186 14.5693 85(9) 88.9359 67.4637
6187 14.5713 88(9) 87.1976 67.4641
6188 14.5733 86(9) 85.4656 67.4644
6189 14.5753 85(9) 83.8210 67.4648
6190 14.5773 83(9) 82.3250 67.4652
6191 14.5793 82(9) 81.0212 67.4656
6192 14.5813 81(9) 79.9385 67.4660
6193 14.5833 86(9) 79.0954 67.4664
6194 14.5853 86(9) 78.4985 67.4668
6195 14.5873 80(9) 78.1465 67.4672
6196 14.5893 77(9) 78.0291 67.4677
6197 14.5913 79(9) 78.1150 67.4681
6198 14.5933 79(9) 78.4019 67.4685
6199 14.5953 82(9) 78.8410 67.4689
6200 14.5973 84(9) 79.3889 67.4694
6201 14.5993 83(9) 79.9951 67.4698
6202 14.6013 84(9) 80.6044 67.4703
6203 14.6033 82(9) 81.1591 67.4707
6204 14.6053 81(9) 81.6020 67.4712
6205 14.6073 79(9) 81.8820 67.4716
6206 14.6093 91(10) 81.9588 67.4721
6207 14.6113 89(9) 81.8106 67.4725
6208 14.6133 83(9) 81.4368 67.4730
6209 14.6153 86(9) 80.8577 67.4735
6210 14.6173 88(9) 80.1101 67.4740
6211 14.6193 85(9) 79.2393 67.4744
6212 14.6213 80(9) 78.2935 67.4749
6213 14.6233 83(9) 77.3164 67.4754
6214 14.6253 80(9) 76.3449 67.4759
6215 14.6273 76(9) 75.4083 67.4764
6216 14.6293 72(8) 74.5274 67.4769
6217 14.6313 75(9) 73.7162 67.4774
6218 14.6333 72(8) 72.9825 67.4779
6219 14.6353 63(8) 72.3307 67.4784
6220 14.6373 74(9) 71.7621 67.4790
6221 14.6393 69(8) 71.2727 67.4795
6222 14.6413 70(8) 70.8607 67.4800
6223 14.6433 68(8) 70.5222 67.4805
6224 14.6453 72(9) 70.2526 67.4811
6225 14.6473 69(8) 70.0476 67.4816
6226 14.6493 75(9) 69.9026 67.4822
6227 14.6513 66(8) 69.8131 67.4827
6228 14.6533 65(8) 69.7747 67.4833
6229 14.6553 70(8) 69.7832 67.4838
6230 14.6573 74(9) 69.8347 67.4844
6231 14.6593 68(8) 69.9248 67.4849
6232 14.6613 69(8) 70.0493 67.4855
6233 14.6633 70(8) 70.2038 67.4861
6234 14.6653 68(8) 70.3836 67.4866
6235 14.6673 66(8) 70.5844 67.4872
6236 14.6693 71(8) 70.8019 67.4878
6237 14.6713 70(8) 71.0321 67.4884
6238 14.6733 76(9) 71.2721 67.4890
6239 14.6753 66(8) 71.5239 67.4896
6240 14.6773 71(8) 71.7600 67.4902
6241 14.6793 75(9) 72.0218 67.4908
6242 14.6813 75(9) 72.3019 67.4914
6243 14.6833 68(8) 72.5910 67.4920
6244 14.6853 65(8) 72.9033 67.4926
6245 14.6873 75(9) 73.2449 67.4932
6246 14.6893 71(8) 73.6192 67.4939
6247 14.6913 70(8) 74.0250 67.4945
6248 14.6933 69(8) 74.4549 67.4951
6249 14.6953 76(9) 74.8952 67.4957
6250 14.6973 73(9) 75.3264 67.4964
6251 14.6993 70(8) 75.7244 67.4970
6252 14.7013 74(9) 76.0617 67.4977
6253 14.7033 73(9) 76.3017 67.4983
6254 14.7053 73(9) 76.4353 67.4990
6255 14.7073 81(9) 76.4339 67.4996
6256 14.7093 75(9) 76.2874 67.5003
6257 14.7113 85(9) 75.9990 67.5010
6258 14.7133 70(8) 75.5818 67.5016
6259 14.7153 79(9) 75.0706 67.5023
6260 14.7173 77(9) 74.4939 67.5030
6261 14.7193 72(8) 73.8835 67.5037
6262 14.7213 74(9) 73.2671 67.5043
6263 14.7233 75(9) 72.6663 67.5050
6264 14.7253 70(8) 72.0963 67.5057
6265 14.7273 70(8) 71.5677 67.5064
6266 14.7293 70(8) 71.0882 67.5071
6267 14.7313 70(8) 70.6519 67.5078
6268 14.7333 64(8) 70.2689 67.5085
6269 14.7353 67(8) 69.9340 67.5092
6270 14.7373 74(9) 69.6447 67.5099
6271 14.7393 68(8) 69.3981 67.5107
6272 14.7413 69(8) 69.1904 67.5114
6273 14.7433 75(9) 69.0178 67.5121
6274 14.7453 66(8) 68.8764 67.5128
6275 14.7473 70(8) 68.7623 67.5136
6276 14.7493 68(8) 68.6716 67.5143
6277 14.7513 71(8) 68.6008 67.5151
6278 14.7533 68(8) 68.5468 67.5158
6279 14.7553 69(8) 68.5066 67.5165
6280 14.7573 69(8) 68.4779 67.5173
6281 14.7593 63(8) 68.4585 67.5181
6282 14.7613 66(8) 68.4469 67.5188
6283 14.7633 64(8) 68.4448 67.5196
6284 14.7653 60(8) 68.4449 67.5203
6285 14.7673 71(8) 68.4495 67.5211
6286 14.7693 67(8) 68.4580 67.5219
6287 14.7713 66(8) 68.4698 67.5227
6288 14.7733 71(8) 68.4845 67.5234
6289 14.7753 73(9) 68.5018 67.5242
6290 14.7773 72(8) 68.5213 67.5250
6291 14.7793 69(8) 68.5432 67.5258
6292 14.7813 72(8) 68.5673 67.5266
6293 14.7833 76(9) 68.5940 67.5274
6294 14.7853 72(8) 68.5759 67.5282
6295 14.7873 70(8) 68.6106 67.5290
6296 14.7893 71(8) 68.6511 67.5298
6297 14.7913 70(8) 68.6993 67.5306
6298 14.7933 72(8) 68.7579 67.5314
6299 14.7953 78(9) 68.8305 67.5323
6300 14.7973 71(8) 68.9215 67.5331
6301 14.7993 68(8) 69.0363 67.5339
6302 14.8013 68(8) 69.1831 67.5347
6303 14.8033 67(8) 69.3706 67.5356
6304 14.8053 58(8) 69.6104 67.5364
6305 14.8073 68(8) 69.9164 67.5373
6306 14.8093 72(9) 70.3049 67.5381
6307 14.8113 74(9) 70.7948 67.5390
6308 14.8133 69(8) 71.4062 67.5398
6309 14.8153 77(9) 72.1603 67.5407
6310 14.8173 80(9) 73.0778 67.5415
6311 14.8193 73(9) 74.1751 67.5424
6312 14.8213 75(9) 75.4646 67.5432
6313 14.8233 75(9) 76.9503 67.5441
6314 14.8253 79(9) 78.6258 67.5450
6315 14.8273 85(9) 80.4775 67.5459
6316 14.8293 92(10) 82.4606 67.5467
6317 14.8313 87(9) 84.5297 67.5476
6318 14.8333 81(9) 86.6220 67.5485
6319 14.8353 90(9) 88.6601 67.5494
6320 14.8373 88(9) 90.5561 67.5503
6321 14.8393 99(10) 92.2154 67.5512
6322 14.8413 94(10) 93.5427 67.5521
6323 14.8433 87(9) 94.4514 67.5530
6324 14.8453 99(10) 94.8725 67.5539
6325 14.8473 100(10) 94.7708 67.5548
6326 14.8493 96(10) 94.1216 67.5557
6327 14.8513 93(10) 93.0349 67.5566
6328 14.8533 96(10) 91.5652 67.5575
6329 14.8553 90(9) 89.8184 67.5585
6330 14.8573 87(9) 87.9028 67.5594
6331 14.8593 89(9) 85.9189 67.5603
6332 14.8613 88(9) 83.9465 67.5613
6333 14.8633 84(9) 82.0459 67.5622
6334 14.8653 86(9) 80.2587 67.5631
6335 14.8673 83(9) 78.6111 67.5641
6336 14.8693 80(9) 77.1163 67.5650
6337 14.8713 76(9) 75.7809 67.5660
6338 14.8733 69(8) 74.6029 67.5669
6339 14.8753 80(9) 73.5882 67.5679
6340 14.8773 82(9) 72.7049 67.5688
6341 14.8793 69(8) 71.9539 67.5698
6342 14.8813 75(9) 71.3230 67.5708
6343 14.8833 73(9) 70.7995 67.5717
6344 14.8853 78(9) 70.3709 67.5727
6345 14.8873 69(8) 70.0245 67.5737
6346 14.8893 74(9) 69.7486 67.5747
6347 14.8913 73(9) 69.5322 67.5756
6348 14.8933 72(8) 69.3657 67.5766
6349 14.8953 71(8) 69.2410 67.5776
6350 14.8973 81(9) 69.1510 67.5786
6351 14.8993 69(8) 69.0770 67.5796
6352 14.9013 69(8) 69.0413 67.5806
6353 14.9033 73(9) 69.0267 67.5816
6354 14.9053 63(8) 69.0305 67.5826
6355 14.9073 71(8) 69.0476 67.5836
6356 14.9093 76(9) 69.0809 67.5846
6357 14.9113 65(8) 69.1257 67.5856
6358 14.9133 70(8) 69.1796 67.5866
6359 14.9153 65(8) 69.2402 67.5877
6360 14.9173 62(8) 69.3051 67.5887
6361 14.9193 65(8) 69.3719 67.5897
6362 14.9213 70(8) 69.4384 67.5907
6363 14.9233 61(8) 69.5028 67.5918
6364 14.9253 67(8) 69.5643 67.5928
6365 14.9273 69(8) 69.6233 67.5938
6366 14.9293 68(8) 69.6822 67.5949
6367 14.9313 69(8) 69.7459 67.5959
6368 14.9333 67(8) 69.8213 67.5970
6369 14.9353 70(8) 69.9176 67.5980
6370 14.9373 72(8) 70.0449 67.5991
6371 14.9393 68(8) 70.2139 67.6001
6372 14.9413 69(8) 70.4355 67.6012
6373 14.9433 76(9) 70.7166 67.6022
6374 14.9453 66(8) 71.0645 67.6033
6375 14.9473 73(9) 71.4827 67.6044
6376 14.9493 68(8) 71.9715 67.6054
6377 14.9513 71(8) 72.5261 67.6065
6378 14.9533 73(9) 73.1377 67.6076
6379 14.9553 70(8) 73.7923 67.6087
6380 14.9573 68(8) 74.4707 67.6097
6381 14.9593 75(9) 75.1497 67.6108
6382 14.9613 72(8) 75.8009 67.6119
6383 14.9633 71(8) 76.3988 67.6130
6384 14.9653 76(9) 76.9022 67.6141
6385 14.9673 78(9) 77.2865 67.6152
6386 14.9693 85(9) 77.5265 67.6163
6387 14.9713 71(8) 77.6025 67.6174
6388 14.9733 71(8) 77.5136 67.6185
6389 14.9753 68(8) 77.2623 67.6196
6390 14.9773 73(9) 76.8666 67.6207
6391 14.9793 70(8) 76.3538 67.6218
6392 14.9813 73(9) 75.7571 67.6229
6393 14.9833 67(8) 75.1115 67.6241
6394 14.9853 74(9) 74.4492 67.6252
6395 14.9873 69(8) 73.7972 67.6263
6396 14.9893 71(8) 73.1773 67.6274
6397 14.9913 76(9) 72.6043 67.6286
6398 14.9933 74(9) 72.0885 67.6297
6399 14.9953 68(8) 71.6357 67.6308
6400 14.9973 69(8) 71.2486 67.6320
6401 14.9993 73(9) 70.9178 67.6331
6402 15.0013 70(8) 70.6609 67.6343
6403 15.0033 73(9) 70.4647 67.6354
6404 15.0053 69(8) 70.3244 67.6365
6405 15.0073 72(8) 70.2342 67.6377
6406 15.0093 75(9) 70.1873 67.6388
6407 15.0113 65(8) 70.1761 67.6400
6408 15.0133 73(9) 70.1924 67.6412
6409 15.0153 67(8) 70.2300 67.6423
6410 15.0173 69(8) 70.2749 67.6435
6411 15.0193 75(9) 70.3211 67.6447
6412 15.0213 85(9) 70.3607 67.6458
6413 15.0233 73(9) 70.3879 67.6470
6414 15.0253 70(8) 70.3996 67.6482
6415 15.0273 73(9) 70.3958 67.6494
6416 15.0293 70(8) 70.3794 67.6506
6417 15.0313 66(8) 70.3556 67.6517
6418 15.0333 72(9) 70.3304 67.6529
6419 15.0353 65(8) 70.3099 67.6541
6420 15.0373 74(9) 70.2994 67.6553
6421 15.0393 68(8) 70.3027 67.6565
6422 15.0413 68(8) 70.3221 67.6577
6423 15.0433 68(8) 70.3583 67.6589
6424 15.0453 67(8) 70.4100 67.6601
6425 15.0473 74(9) 70.4775 67.6613
6426 15.0493 69(8) 70.5573 67.6625
6427 15.0513 69(8) 70.6306 67.6637
6428 15.0533 65(8) 70.6973 67.6649
6429 15.0553 70(8) 70.7494 67.6661
6430 15.0573 69(8) 70.7773 67.6674
6431 15.0593 70(8) 70.7749 67.6686
6432 15.0613 72(8) 70.7382 67.6698
6433 15.0633 69(8) 70.6845 67.6710
6434 15.0653 64(8) 70.5816 67.6722
6435 15.0673 67(8) 70.4526 67.6735
6436 15.0693 68(8) 70.3048 67.6747
6437 15.0713 65(8) 70.1460 67.6759
6438 15.0733 69(8) 69.9835 67.6772
6439 15.0753 64(8) 69.8242 67.6784
6440 15.0773 68(8) 69.6742 67.6797
6441 15.0793 67(8) 69.5390 67.6809
6442 15.0813 65(8) 69.4237 67.6821
6443 15.0833 72(8) 69.3326 67.6834
6444 15.0853 71(8) 69.2693 67.6847
6445 15.0873 62(8) 69.2374 67.6859
6446 15.0893 60(8) 69.2395 67.6872
6447 15.0913 64(8) 69.2781 67.6884
6448 15.0933 67(8) 69.3550 67.6897
6449 15.0953 70(8) 69.4714 67.6909
6450 15.0973 72(8) 69.6278 67.6922
6451 15.0993 75(9) 69.8238 67.6935
6452 15.1013 66(8) 70.0578 67.6947
6453 15.1033 71(8) 70.3271 67.6960
6454 15.1053 77(9) 70.6274 67.6973
6455 15.1073 74(9) 70.9529 67.6986
6456 15.1093 71(8) 71.3068 67.6999
6457 15.1113 70(8) 71.6575 67.7011
6458 15.1133 78(9) 72.0044 67.7024
6459 15.1153 66(8) 72.3342 67.7037
6460 15.1173 72(8) 72.6321 67.7050
6461 15.1193 74(9) 72.8827 67.7063
6462 15.1213 79(9) 73.0718 67.7076
6463 15.1233 70(8) 73.1888 67.7089
6464 15.1253 80(9) 73.2288 67.7102
6465 15.1273 72(8) 73.1943 67.7115
6466 15.1293 70(8) 73.0954 67.7128
6467 15.1313 81(9) 72.9580 67.7141
6468 15.1333 72(8) 72.7811 67.7154
6469 15.1353 67(8) 72.5955 67.7167
6470 15.1373 68(8) 72.4213 67.7180
6471 15.1393 64(8) 72.2772 67.7193
6472 15.1413 69(8) 72.1653 67.7206
6473 15.1433 72(8) 72.1110 67.7219
6474 15.1453 72(9) 72.1455 67.7233
6475 15.1473 68(8) 72.2607 67.7246
6476 15.1493 72(8) 72.4599 67.7259
6477 15.1513 69(8) 72.7435 67.7272
6478 15.1533 74(9) 73.1079 67.7286
6479 15.1553 75(9) 73.5449 67.7299
6480 15.1573 76(9) 74.0421 67.7312
6481 15.1593 73(9) 74.5831 67.7326
6482 15.1613 85(9) 75.1461 67.7339
6483 15.1633 75(9) 75.7060 67.7352
6484 15.1653 76(9) 76.2340 67.7366
6485 15.1673 79(9) 76.6981 67.7379
6486 15.1693 81(9) 77.0661 67.7393
6487 15.1713 87(9) 77.3087 67.7406
6488 15.1733 77(9) 77.4035 67.7420
6489 15.1753 80(9) 77.3399 67.7433
6490 15.1773 77(9) 77.1206 67.7447
6491 15.1793 77(9) 76.7608 67.7460
6492 15.1813 74(9) 76.2902 67.7474
6493 15.1833 77(9) 75.7270 67.7487
6494 15.1853 69(8) 75.1070 67.7501
6495 15.1873 74(9) 74.4553 67.7515
6496 15.1893 73(9) 73.7971 67.7528
6497 15.1913 72(8) 73.1526 67.7542
6498 15.1933 72(9) 72.5377 67.7556
6499 15.1953 65(8) 71.9648 67.7569
6500 15.1973 70(8) 71.4426 67.7583
6501 15.1993 66(8) 70.9764 67.7597
6502 15.2013 67(8) 70.5692 67.7611
6503 15.2033 72(8) 70.2210 67.7624
6504 15.2053 69(8) 69.9302 67.7638
6505 15.2073 66(8) 69.6935 67.7652
6506 15.2093 69(8) 69.5072 67.7666
6507 15.2113 73(9) 69.3668 67.7680
6508 15.2133 71(8) 69.2681 67.7694
6509 15.2153 71(8) 69.2069 67.7707
6510 15.2173 69(8) 69.1795 67.7721
6511 15.2193 69(8) 69.1830 67.7735
6512 15.2213 74(9) 69.2150 67.7749
6513 15.2233 60(8) 69.2738 67.7763
6514 15.2253 71(8) 69.3571 67.7777
6515 15.2273 71(8) 69.4665 67.7791
6516 15.2293 72(8) 69.6002 67.7805
6517 15.2313 68(8) 69.7729 67.7819
6518 15.2333 66(8) 69.9539 67.7833
6519 15.2353 76(9) 70.1571 67.7847
6520 15.2373 71(8) 70.3809 67.7861
6521 15.2393 70(8) 70.6230 67.7876
6522 15.2413 66(8) 70.8810 67.7890
6523 15.2433 73(9) 71.1519 67.7904
6524 15.2453 73(9) 71.4424 67.7918
6525 15.2473 79(9) 71.7280 67.7932
6526 15.2493 75(9) 72.0134 67.7946
6527 15.2513 70(8) 72.2918 67.7961
6528 15.2533 75(9) 72.5541 67.7975
6529 15.2553 75(9) 72.7898 67.7989
6530 15.2573 68(8) 72.9868 67.8003
6531 15.2593 79(9) 73.1330 67.8018
6532 15.2613 76(9) 73.2173 67.8032
6533 15.2633 68(8) 73.2321 67.8046
6534 15.2653 78(9) 73.1747 67.8061
6535 15.2673 69(8) 73.0439 67.8075
6536 15.2693 72(8) 72.8574 67.8089
6537 15.2713 76(9) 72.6234 67.8104
6538 15.2733 72(8) 72.3490 67.8118
6539 15.2753 71(8) 72.0637 67.8132
6540 15.2773 67(8) 71.7736 67.8147
6541 15.2793 70(8) 71.4911 67.8161
6542 15.2813 67(8) 71.2264 67.8176
6543 15.2833 71(8) 70.9879 67.8190
6544 15.2853 60(8) 70.7824 67.8205
6545 15.2873 71(8) 70.6147 67.8219
6546 15.2893 69(8) 70.4938 67.8234
6547 15.2913 68(8) 70.4099 67.8248
6548 15.2933 64(8) 70.3689 67.8263
6549 15.2953 68(8) 70.3698 67.8277
6550 15.2973 73(9) 70.4105 67.8292
6551 15.2993 65(8) 70.4883 67.8307
6552 15.3013 74(9) 70.5996 67.8321
6553 15.3033 73(9) 70.7407 67.8336
6554 15.3053 74(9) 70.9074 67.8350
6555 15.3073 68(8) 71.0958 67.8365
6556 15.3093 70(8) 71.3022 67.8380
6557 15.3113 70(8) 71.5236 67.8394
6558 15.3133 78(9) 71.7583 67.8409
6559 15.3153 75(9) 72.0065 67.8424
6560 15.3173 75(9) 72.2715 67.8438
6561 15.3193 66(8) 72.5598 67.8453
6562 15.3213 78(9) 72.8791 67.8468
6563 15.3233 84(9) 73.2463 67.8483
6564 15.3253 73(9) 73.6732 67.8498
6565 15.3273 78(9) 74.1733 67.8512
6566 15.3293 82(9) 74.7592 67.8527
6567 15.3313 78(9) 75.4404 67.8542
6568 15.3333 81(9) 76.2234 67.8557
6569 15.3353 78(9) 77.1105 67.8572
6570 15.3373 82(9) 78.0990 67.8587
6571 15.3393 80(9) 79.1803 67.8601
6572 15.3413 87(9) 80.3394 67.8616
6573 15.3433 86(9) 81.5549 67.8631
6574 15.3453 85(9) 82.7970 67.8646
6575 15.3473 82(9) 84.0324 67.8661
6576 15.3493 96(10) 85.2239 67.8676
6577 15.3513 87(9) 86.3344 67.8691
6578 15.3533 89(9) 87.3302 67.8706
6579 15.3553 89(9) 88.1826 67.8721
6580 15.3573 99(10) 88.8673 67.8736
6581 15.3593 93(10) 89.3615 67.8751
6582 15.3613 95(10) 89.6527 67.8766
6583 15.3633 86(9) 89.7209 67.8781
6584 15.3653 92(10) 89.5530 67.8796
6585 15.3673 84(9) 89.1446 67.8811
6586 15.3693 86(9) 88.5050 67.8826
6587 15.3713 88(9) 87.6603 67.8841
6588 15.3733 83(9) 86.6515 67.8856
6589 15.3753 90(9) 85.5296 67.8871
6590 15.3773 90(9) 84.3501 67.8886
6591 15.3793 90(9) 83.1669 67.8901
6592 15.3813 81(9) 82.0279 67.8916
6593 15.3833 94(10) 80.9740 67.8932
6594 15.3853 87(9) 80.0395 67.8947
6595 15.3873 76(9) 79.2494 67.8962
6596 15.3893 71(8) 78.6214 67.8977
6597 15.3913 80(9) 78.1658 67.8992
6598 15.3933 69(8) 77.8860 67.9007
6599 15.3953 86(9) 77.7789 67.9022
6600 15.3973 74(9) 77.8351 67.9038
6601 15.3993 77(9) 78.0398 67.9053
6602 15.4013 84(9) 78.3734 67.9068
6603 15.4033 79(9) 78.8094 67.9083
6604 15.4053 73(9) 79.3195 67.9099
6605 15.4073 79(9) 79.8706 67.9114
6606 15.4093 78(9) 80.4285 67.9129
6607 15.4113 80(9) 80.9584 67.9144
6608 15.4133 79(9) 81.4302 67.9160
6609 15.4153 82(9) 81.8298 67.9175
6610 15.4173 80(9) 82.1280 67.9190
6611 15.4193 83(9) 82.3301 67.9206
6612 15.4213 88(9) 82.4411 67.9221
6613 15.4233 83(9) 82.4626 67.9236
6614 15.4253 85(9) 82.4149 67.9252
6615 15.4273 82(9) 82.2938 67.9267
6616 15.4293 96(10) 82.0992 67.9282
6617 15.4313 89(9) 81.8261 67.9298
6618 15.4333 87(9) 81.4675 67.9313
6619 15.4353 83(9) 81.0184 67.9328
6620 15.4373 84(9) 80.4793 67.9344
6621 15.4393 87(9) 79.8581 67.9359
6622 15.4413 84(9) 79.1707 67.9375
6623 15.4433 80(9) 78.4388 67.9390
6624 15.4453 74(9) 77.6871 67.9405
6625 15.4473 85(9) 76.9397 67.9421
6626 15.4493 73(9) 76.2199 67.9436
6627 15.4513 76(9) 75.5466 67.9452
6628 15.4533 70(8) 74.9395 67.9467
6629 15.4553 77(9) 74.4035 67.9483
6630 15.4573 65(8) 73.9517 67.9498
6631 15.4593 65(8) 73.5901 67.9514
6632 15.4613 75(9) 73.3218 67.9529
6633 15.4633 68(8) 73.1469 67.9545
6634 15.4653 65(8) 73.0625 67.9560
6635 15.4673 71(8) 73.0631 67.9576
6636 15.4693 78(9) 73.1404 67.9591
6637 15.4713 75(9) 73.2838 67.9607
6638 15.4733 76(9) 73.4803 67.9622
6639 15.4753 71(8) 73.7038 67.9638
6640 15.4773 83(9) 73.9601 67.9653
6641 15.4793 74(9) 74.2242 67.9669
6642 15.4813 69(8) 74.4680 67.9684
6643 15.4833 78(9) 74.6775 67.9700
6644 15.4853 77(9) 74.8365 67.9715
6645 15.4873 77(9) 74.9331 67.9731
6646 15.4893 72(8) 74.9616 67.9747
6647 15.4913 74(9) 74.9238 67.9762
6648 15.4933 69(8) 74.8287 67.9778
6649 15.4953 76(9) 74.6913 67.9793
6650 15.4973 76(9) 74.5308 67.9809
6651 15.4993 76(9) 74.3687 67.9825
6652 15.5013 76(9) 74.2270 67.9840
6653 15.5033 72(8) 74.1276 67.9856
6654 15.5053 68(8) 74.0907 67.9871
6655 15.5073 72(9) 74.1349 67.9887
6656 15.5093 80(9) 74.2761 67.9903
6657 15.5113 70(8) 74.5274 67.9918
6658 15.5133 74(9) 74.8986 67.9934
6659 15.5153 78(9) 75.3954 67.9950
6660 15.5173 76(9) 76.0195 67.9965
6661 15.5193 72(8) 76.7675 67.9981
6662 15.5213 68(8) 77.6309 67.9997
6663 15.5233 81(9) 78.5958 68.0012
6664 15.5253 86(9) 79.6421 68.0028
6665 15.5273 78(9) 80.7439 68.0044
6666 15.5293 90(10) 81.8675 68.0059
6667 15.5313 80(9) 82.9746 68.0075
6668 15.5333 87(9) 84.0221 68.0091
6669 15.5353 87(9) 84.9652 68.0106
6670 15.5373 91(10) 85.7619 68.0122
6671 15.5393 90(9) 86.3780 68.0138
6672 15.5413 79(9) 86.7996 68.0153
6673 15.5433 88(9) 86.9971 68.0169
6674 15.5453 88(9) 86.9825 68.0185
6675 15.5473 94(10) 86.7629 68.0200
6676 15.5493 85(9) 86.3506 68.0216
6677 15.5513 85(9) 85.7613 68.0232
6678 15.5533 88(9) 85.0140 68.0248
6679 15.5553 74(9) 84.1345 68.0263
6680 15.5573 84(9) 83.1535 68.0279
6681 15.5593 82(9) 82.1069 68.0295
6682 15.5613 75(9) 81.0323 68.0310
6683 15.5633 72(8) 79.9655 68.0326
6684 15.5653 69(8) 78.9401 68.0342
6685 15.5673 71(8) 77.9769 68.0358
6686 15.5693 69(8) 77.1077 68.0373
6687 15.5713 77(9) 76.3414 68.0389
6688 15.5733 72(8) 75.6869 68.0405
6689 15.5753 70(8) 75.1474 68.0421
6690 15.5773 76(9) 74.7215 68.0436
6691 15.5793 75(9) 74.4031 68.0452
6692 15.5813 79(9) 74.1829 68.0468
6693 15.5833 69(8) 74.0477 68.0484
6694 15.5853 75(9) 73.9816 68.0499
6695 15.5873 78(9) 73.9664 68.0515
6696 15.5893 80(9) 73.9821 68.0531
6697 15.5913 80(9) 74.0099 68.0546
6698 15.5933 78(9) 74.0241 68.0562
6699 15.5953 71(8) 74.0080 68.0578
6700 15.5973 78(9) 73.9462 68.0594
6701 15.5993 78(9) 73.8291 68.0610
6702 15.6013 78(9) 73.6535 68.0625
6703 15.6033 75(9) 73.4226 68.0641
6704 15.6053 74(9) 73.1445 68.0657
6705 15.6073 72(9) 72.8301 68.0673
6706 15.6093 85(9) 72.4915 68.0688
6707 15.6113 71(8) 72.1430 68.0704
6708 15.6133 69(8) 71.7891 68.0720
6709 15.6153 68(8) 71.4435 68.0736
6710 15.6173 67(8) 71.1102 68.0751
6711 15.6193 77(9) 70.7963 68.0767
6712 15.6213 70(8) 70.5041 68.0783
6713 15.6233 68(8) 70.2408 68.0799
6714 15.6253 74(9) 70.0055 68.0814
6715 15.6273 67(8) 69.7985 68.0830
6716 15.6293 74(9) 69.6188 68.0846
6717 15.6313 67(8) 69.4651 68.0862
6718 15.6333 67(8) 69.3355 68.0877
6719 15.6353 72(9) 69.2274 68.0893
6720 15.6373 67(8) 69.1384 68.0909
6721 15.6393 72(9) 69.0699 68.0925
6722 15.6413 73(9) 69.0117 68.0940
6723 15.6433 68(8) 68.9657 68.0956
6724 15.6453 72(8) 68.9298 68.0972
6725 15.6473 74(9) 68.9025 68.0987
6726 15.6493 68(8) 68.8825 68.1003
6727 15.6513 69(8) 68.8687 68.1019
6728 15.6533 66(8) 68.8603 68.1035
6729 15.6553 74(9) 68.8537 68.1050
6730 15.6573 63(8) 68.8471 68.1066
6731 15.6593 65(8) 68.8526 68.1082
6732 15.6613 69(8) 68.8633 68.1098
6733 15.6633 69(8) 68.8795 68.1113
6734 15.6653 69(8) 68.8978 68.1129
6735 15.6673 72(8) 68.9216 68.1145
6736 15.6693 65(8) 68.9509 68.1160
6737 15.6713 68(8) 68.9861 68.1176
6738 15.6733 78(9) 69.0104 68.1192
6739 15.6753 78(9) 69.0602 68.1208
6740 15.6773 76(9) 69.1189 68.1223
6741 15.6793 73(9) 69.1880 68.1239
6742 15.6813 70(8) 69.2691 68.1255
6743 15.6833 62(8) 69.3642 68.1270
6744 15.6853 67(8) 69.4759 68.1286
6745 15.6873 70(8) 69.6067 68.1302
6746 15.6893 71(8) 69.7599 68.1317
6747 15.6913 62(8) 69.9389 68.1333
6748 15.6933 73(9) 70.1473 68.1349
6749 15.6953 72(8) 70.3887 68.1364
6750 15.6973 72(8) 70.6662 68.1380
6751 15.6993 71(8) 70.9821 68.1396
6752 15.7013 72(9) 71.3375 68.1411
6753 15.7033 73(9) 71.7320 68.1427
6754 15.7053 77(9) 72.1633 68.1442
6755 15.7073 69(8) 72.6270 68.1458
6756 15.7093 73(9) 73.1164 68.1474
6757 15.7113 72(8) 73.6229 68.1489
6758 15.7133 76(9) 74.1350 68.1505
6759 15.7153 76(9) 74.6399 68.1521
6760 15.7173 78(9) 75.1227 68.1536
6761 15.7193 78(9) 75.5668 68.1552
6762 15.7213 78(9) 75.9436 68.1567
6763 15.7233 79(9) 76.2575 68.1583
6764 15.7253 77(9) 76.4818 68.1599
6765 15.7273 74(9) 76.6054 68.1614
6766 15.7293 78(9) 76.6240 68.1630
6767 15.7313 80(9) 76.5414 68.1645
6768 15.7333 80(9) 76.3688 68.1661
6769 15.7353 75(9) 76.1231 68.1676
6770 15.7373 78(9) 75.8242 68.1692
6771 15.7393 80(9) 75.4932 68.1707
6772 15.7413 75(9) 75.1502 68.1723
6773 15.7433 79(9) 74.8032 68.1739
6774 15.7453 74(9) 74.4880 68.1754
6775 15.7473 80(9) 74.2066 68.1770
6776 15.7493 73(9) 73.9682 68.1785
6777 15.7513 80(9) 73.7781 68.1801
6778 15.7533 78(9) 73.6390 68.1816
6779 15.7553 75(9) 73.5494 68.1832
6780 15.7573 78(9) 73.5054 68.1847
6781 15.7593 79(9) 73.5003 68.1862
6782 15.7613 76(9) 73.5252 68.1878
6783 15.7633 78(9) 73.5703 68.1893
6784 15.7653 74(9) 73.6257 68.1909
6785 15.7673 67(8) 73.6828 68.1924
6786 15.7693 69(8) 73.7358 68.1940
6787 15.7713 76(9) 73.7814 68.1955
6788 15.7733 79(9) 73.8187 68.1970
6789 15.7753 70(8) 73.8483 68.1986
6790 15.7773 71(8) 73.8706 68.2001
6791 15.7793 79(9) 73.8867 68.2017
6792 15.7813 83(9) 73.8938 68.2032
6793 15.7833 75(9) 73.8854 68.2047
6794 15.7853 73(9) 73.8580 68.2063
6795 15.7873 69(8) 73.8049 68.2078
6796 15.7893 73(9) 73.7195 68.2093
6797 15.7913 70(8) 73.5968 68.2109
6798 15.7933 74(9) 73.4345 68.2124
6799 15.7953 68(8) 73.2287 68.2139
6800 15.7973 77(9) 72.9953 68.2155
6801 15.7993 73(9) 72.7369 68.2170
6802 15.8013 69(8) 72.4619 68.2185
6803 15.8033 71(8) 72.1832 68.2201
6804 15.8053 68(8) 71.9093 68.2216
6805 15.8073 68(8) 71.6500 68.2231
6806 15.8093 69(8) 71.4120 68.2246
6807 15.8113 80(9) 71.2032 68.2261
6808 15.8133 74(9) 71.0302 68.2277
6809 15.8153 75(9) 70.8986 68.2292
6810 15.8173 71(8) 70.8135 68.2307
6811 15.8193 73(9) 70.7791 68.2322
6812 15.8213 77(9) 70.7989 68.2337
6813 15.8233 70(8) 70.8757 68.2353
6814 15.8253 71(8) 71.0133 68.2368
6815 15.8273 71(8) 71.2082 68.2383
6816 15.8293 73(9) 71.4639 68.2398
6817 15.8313 77(9) 71.7743 68.2413
6818 15.8333 72(8) 72.1376 68.2428
6819 15.8353 72(8) 72.5479 68.2443
6820 15.8373 75(9) 72.9974 68.2458
6821 15.8393 73(9) 73.4759 68.2473
6822 15.8413 71(8) 73.9709 68.2489
6823 15.8433 75(9) 74.4673 68.2504
6824 15.8453 75(9) 74.9470 68.2519
6825 15.8473 67(8) 75.3904 68.2534
6826 15.8493 79(9) 75.7621 68.2549
6827 15.8513 75(9) 76.0685 68.2564
6828 15.8533 67(8) 76.2762 68.2579
6829 15.8553 76(9) 76.3710 68.2594
6830 15.8573 73(9) 76.3464 68.2609
6831 15.8593 71(8) 76.2051 68.2624
6832 15.8613 72(8) 75.9582 68.2638
6833 15.8633 70(8) 75.6143 68.2653
6834 15.8653 73(9) 75.2131 68.2668
6835 15.8673 70(8) 74.7677 68.2683
6836 15.8693 65(8) 74.2991 68.2698
6837 15.8713 69(8) 73.8271 68.2713
6838 15.8733 72(8) 73.3684 68.2728
6839 15.8753 71(8) 72.9369 68.2742
6840 15.8773 75(9) 72.5438 68.2757
6841 15.8793 75(9) 72.1979 68.2772
6842 15.8813 72(8) 71.9051 68.2787
6843 15.8833 74(9) 71.6694 68.2802
6844 15.8853 71(8) 71.4924 68.2817
6845 15.8873 74(9) 71.3738 68.2831
6846 15.8893 75(9) 71.3114 68.2846
6847 15.8913 75(9) 71.3019 68.2861
6848 15.8933 73(9) 71.3406 68.2875
6849 15.8953 71(8) 71.4221 68.2890
6850 15.8973 67(8) 71.5398 68.2905
6851 15.8993 68(8) 71.6868 68.2919
6852 15.9013 68(8) 71.8556 68.2934
6853 15.9033 73(9) 72.0409 68.2949
6854 15.9053 76(9) 72.2348 68.2963
6855 15.9073 77(9) 72.4277 68.2978
6856 15.9093 77(9) 72.6128 68.2993
6857 15.9113 75(9) 72.7991 68.3007
6858 15.9133 78(9) 72.9799 68.3022
6859 15.9153 74(9) 73.1546 68.3036
6860 15.9173 75(9) 73.3225 68.3051
6861 15.9193 77(9) 73.4820 68.3065
6862 15.9213 69(8) 73.6301 68.3080
6863 15.9233 71(8) 73.7627 68.3094
6864 15.9253 74(9) 73.8751 68.3109
6865 15.9273 79(9) 73.9625 68.3123
6866 15.9293 73(9) 74.0219 68.3138
6867 15.9313 71(8) 74.0520 68.3152
6868 15.9333 70(8) 74.0550 68.3166
6869 15.9353 79(9) 74.0354 68.3181
6870 15.9373 73(9) 73.9998 68.3195
6871 15.9393 76(9) 73.9555 68.3209
6872 15.9413 76(9) 73.9083 68.3224
6873 15.9433 72(8) 73.8636 68.3238
6874 15.9453 82(9) 73.8243 68.3252
6875 15.9473 68(8) 73.7912 68.3266
6876 15.9493 75(9) 73.7625 68.3281
6877 15.9513 79(9) 73.7353 68.3295
6878 15.9533 72(8) 73.7033 68.3309
6879 15.9553 66(8) 73.6620 68.3323
6880 15.9573 79(9) 73.6069 68.3337
6881 15.9593 73(9) 73.5354 68.3352
6882 15.9613 82(9) 73.4469 68.3366
6883 15.9633 67(8) 73.3432 68.3380
6884 15.9653 75(9) 73.2272 68.3394
6885 15.9673 67(8) 73.1018 68.3408
6886 15.9693 73(9) 72.9693 68.3422
6887 15.9713 71(8) 72.8309 68.3436
6888 15.9733 68(8) 72.6879 68.3450
6889 15.9753 73(9) 72.5356 68.3464
6890 15.9773 76(9) 72.3735 68.3478
6891 15.9793 76(9) 72.1993 68.3492
6892 15.9813 74(9) 72.0116 68.3506
6893 15.9833 73(9) 71.8105 68.3520
6894 15.9853 70(8) 71.5975 68.3534
6895 15.9873 76(9) 71.3756 68.3548
6896 15.9893 72(9) 71.1492 68.3562
6897 15.9913 76(9) 70.9225 68.3575
6898 15.9933 71(8) 70.6996 68.3589
6899 15.9953 69(8) 70.4841 68.3603
6900 15.9973 69(8) 70.2791 68.3617
6901 15.9993 73(9) 70.0867 68.3630
6902 16.0013 68(8) 69.9085 68.3644
6903 16.0033 78(9) 69.7453 68.3658
6904 16.0053 72(8) 69.5983 68.3672
6905 16.0073 74(9) 69.4671 68.3685
6906 16.0093 75(9) 69.3515 68.3699
6907 16.0113 75(9) 69.2507 68.3713
6908 16.0133 64(8) 69.1639 68.3726
6909 16.0153 65(8) 69.0900 68.3740
6910 16.0173 72(8) 69.0278 68.3753
6911 16.0193 71(8) 68.9761 68.3767
6912 16.0213 58(8) 68.9336 68.3780
6913 16.0233 70(8) 68.8991 68.3794
6914 16.0253 70(8) 68.8715 68.3807
6915 16.0273 68(8) 68.8491 68.3821
6916 16.0293 65(8) 68.8334 68.3834
6917 16.0313 61(8) 68.8212 68.3848
6918 16.0333 72(8) 68.8129 68.3861
6919 16.0353 68(8) 68.8080 68.3874
6920 16.0373 66(8) 68.8063 68.3888
6921 16.0393 68(8) 68.8075 68.3901
6922 16.0413 64(8) 68.8033 68.3914
6923 16.0433 67(8) 68.8105 68.3928
6924 16.0453 68(8) 68.8208 68.3941
6925 16.0473 76(9) 68.8346 68.3954
6926 16.0493 73(9) 68.8521 68.3967
6927 16.0513 68(8) 68.8730 68.3980
6928 16.0533 71(8) 68.8998 68.3994
6929 16.0553 63(8) 68.9322 68.4007
6930 16.0573 66(8) 68.9710 68.4020
6931 16.0593 71(8) 69.0326 68.4033
6932 16.0613 64(8) 69.0874 68.4046
6933 16.0633 60(8) 69.1516 68.4059
6934 16.0653 68(8) 69.2264 68.4072
6935 16.0673 68(8) 69.3126 68.4085
6936 16.0693 65(8) 69.4112 68.4098
6937 16.0713 71(8) 69.5229 68.4111
6938 16.0733 69(8) 69.6483 68.4124
6939 16.0753 78(9) 69.7873 68.4137
6940 16.0773 77(9) 69.9402 68.4149
6941 16.0793 64(8) 70.1060 68.4162
6942 16.0813 67(8) 70.2796 68.4175
6943 16.0833 75(9) 70.4670 68.4188
6944 16.0853 80(9) 70.6611 68.4200
6945 16.0873 75(9) 70.8585 68.4213
6946 16.0893 69(8) 71.0550 68.4226
6947 16.0913 70(8) 71.2441 68.4239
6948 16.0933 70(8) 71.4199 68.4251
6949 16.0953 75(9) 71.5758 68.4264
6950 16.0973 71(8) 71.7055 68.4276
6951 16.0993 68(8) 71.8035 68.4289
6952 16.1013 67(8) 71.8668 68.4301
6953 16.1033 72(9) 71.8947 68.4314
6954 16.1053 68(8) 71.8903 68.4326
6955 16.1073 73(9) 71.8543 68.4339
6956 16.1093 76(9) 71.8036 68.4351
6957 16.1113 66(8) 71.7418 68.4364
6958 16.1133 72(8) 71.6774 68.4376
6959 16.1153 83(9) 71.6181 68.4388
6960 16.1173 71(8) 71.5710 68.4401
6961 16.1193 69(8) 71.5404 68.4413
6962 16.1213 74(9) 71.5304 68.4425
6963 16.1233 69(8) 71.5434 68.4437
6964 16.1253 78(9) 71.5802 68.4450
6965 16.1273 75(9) 71.6401 68.4462
6966 16.1293 71(8) 71.7217 68.4474
6967 16.1313 74(9) 71.8217 68.4486
6968 16.1333 69(8) 71.9366 68.4498
6969 16.1353 66(8) 72.0619 68.4510
6970 16.1373 71(8) 72.1920 68.4522
6971 16.1393 63(8) 72.3205 68.4534
6972 16.1413 63(8) 72.4402 68.4546
6973 16.1433 76(9) 72.5437 68.4558
6974 16.1453 67(8) 72.6239 68.4570
6975 16.1473 71(8) 72.6748 68.4582
6976 16.1493 66(8) 72.6930 68.4594
6977 16.1513 79(9) 72.6773 68.4606
6978 16.1533 74(9) 72.6293 68.4618
6979 16.1553 66(8) 72.5533 68.4629
6980 16.1573 72(9) 72.4545 68.4641
6981 16.1593 79(9) 72.3391 68.4653
6982 16.1613 77(9) 72.2129 68.4664
6983 16.1633 74(9) 72.0808 68.4676
6984 16.1653 76(9) 71.9468 68.4688
6985 16.1673 73(9) 71.8135 68.4699
6986 16.1693 71(8) 71.6827 68.4711
6987 16.1713 76(9) 71.5556 68.4722
6988 16.1733 75(9) 71.4234 68.4734
6989 16.1753 66(8) 71.3066 68.4745
6990 16.1773 69(8) 71.1997 68.4757
6991 16.1793 74(9) 71.0976 68.4768
6992 16.1813 71(8) 71.0009 68.4779
6993 16.1833 72(8) 70.9129 68.4791
6994 16.1853 72(9) 70.8346 68.4802
6995 16.1873 71(8) 70.7677 68.4813
6996 16.1893 74(9) 70.7143 68.4824
6997 16.1913 67(8) 70.6771 68.4836
6998 16.1933 76(9) 70.6590 68.4847
6999 16.1953 68(8) 70.6628 68.4858
7000 16.1973 69(8) 70.6915 68.4869
7001 16.1993 76(9) 70.7469 68.4880
7002 16.2013 72(8) 70.8306 68.4891
7003 16.2033 69(8) 70.9428 68.4902
7004 16.2053 69(8) 71.0828 68.4913
7005 16.2073 75(9) 71.2486 68.4924
7006 16.2093 74(9) 71.4371 68.4935
7007 16.2113 69(8) 71.6436 68.4946
7008 16.2133 73(9) 71.8620 68.4957
7009 16.2153 71(8) 72.0851 68.4968
7010 16.2173 77(9) 72.3040 68.4978
7011 16.2193 66(8) 72.5092 68.4989
7012 16.2213 71(8) 72.6897 68.5000
7013 16.2233 74(9) 72.8353 68.5010
7014 16.2253 81(9) 72.9341 68.5021
7015 16.2273 78(9) 72.9837 68.5032
7016 16.2293 74(9) 72.9778 68.5042
7017 16.2313 69(8) 72.9167 68.5053
7018 16.2333 68(8) 72.8048 68.5063
7019 16.2353 75(9) 72.6497 68.5074
7020 16.2373 76(9) 72.4605 68.5084
7021 16.2393 70(8) 72.2478 68.5095
7022 16.2413 76(9) 72.0218 68.5105
7023 16.2433 78(9) 71.7914 68.5115
7024 16.2453 70(8) 71.5650 68.5126
7025 16.2473 72(8) 71.3458 68.5136
7026 16.2493 78(9) 71.1454 68.5146
7027 16.2513 70(8) 70.9628 68.5156
7028 16.2533 74(9) 70.8038 68.5166
7029 16.2553 67(8) 70.6683 68.5176
7030 16.2573 66(8) 70.5562 68.5186
7031 16.2593 77(9) 70.4668 68.5196
7032 16.2613 74(9) 70.3985 68.5207
7033 16.2633 73(9) 70.3494 68.5216
7034 16.2653 78(9) 70.3172 68.5226
7035 16.2673 75(9) 70.2994 68.5236
7036 16.2693 81(9) 70.2937 68.5246
7037 16.2713 78(9) 70.2981 68.5256
7038 16.2733 67(8) 70.3102 68.5266
7039 16.2753 73(9) 70.3284 68.5275
7040 16.2773 74(9) 70.3475 68.5285
7041 16.2793 76(9) 70.3739 68.5295
7042 16.2813 74(9) 70.4028 68.5304
7043 16.2833 70(8) 70.4333 68.5314
7044 16.2853 70(8) 70.4644 68.5323
7045 16.2873 74(9) 70.4945 68.5333
7046 16.2893 65(8) 70.5219 68.5343
7047 16.2913 70(8) 70.5443 68.5352
7048 16.2933 71(8) 70.5590 68.5361
7049 16.2953 72(8) 70.5634 68.5371
7050 16.2973 74(9) 70.5552 68.5380
7051 16.2993 77(9) 70.5460 68.5389
7052 16.3013 74(9) 70.5069 68.5399
7053 16.3033 82(9) 70.4556 68.5408
7054 16.3053 67(8) 70.3921 68.5417
7055 16.3073 64(8) 70.3195 68.5426
7056 16.3093 66(8) 70.2408 68.5435
7057 16.3113 76(9) 70.1595 68.5444
7058 16.3133 75(9) 70.0789 68.5453
7059 16.3153 60(8) 70.0019 68.5462
7060 16.3173 77(9) 69.9312 68.5471
7061 16.3193 77(9) 69.8694 68.5480
7062 16.3213 75(9) 69.8180 68.5489
7063 16.3233 66(8) 69.7832 68.5498
7064 16.3253 70(8) 69.7581 68.5506
7065 16.3273 71(8) 69.7483 68.5515
7066 16.3293 73(9) 69.7550 68.5524
7067 16.3313 60(8) 69.7796 68.5532
7068 16.3333 66(8) 69.8233 68.5541
7069 16.3353 66(8) 69.8875 68.5549
7070 16.3373 71(8) 69.9741 68.5558
7071 16.3393 76(9) 70.0849 68.5566
7072 16.3413 73(9) 70.2238 68.5575
7073 16.3433 75(9) 70.3907 68.5583
7074 16.3453 70(8) 70.5955 68.5592
7075 16.3473 76(9) 70.8306 68.5600
7076 16.3493 71(8) 71.1046 68.5608
7077 16.3513 70(8) 71.4216 68.5616
7078 16.3533 71(8) 71.7845 68.5625
7079 16.3553 70(8) 72.1969 68.5633
7080 16.3573 74(9) 72.6613 68.5641
7081 16.3593 76(9) 73.1847 68.5649
7082 16.3613 66(8) 73.7574 68.5657
7083 16.3633 79(9) 74.3829 68.5665
7084 16.3653 74(9) 75.0589 68.5673
7085 16.3673 72(8) 75.7776 68.5681
7086 16.3693 79(9) 76.5307 68.5688
7087 16.3713 72(8) 77.3038 68.5696
7088 16.3733 72(8) 78.0804 68.5704
7089 16.3753 79(9) 78.8375 68.5712
7090 16.3773 73(9) 79.5498 68.5719
7091 16.3793 70(8) 80.1901 68.5727
7092 16.3813 81(9) 80.7301 68.5734
7093 16.3833 74(9) 81.1350 68.5742
7094 16.3853 79(9) 81.3831 68.5750
7095 16.3873 70(8) 81.4571 68.5757
7096 16.3893 77(9) 81.3517 68.5764
7097 16.3913 73(9) 81.0759 68.5772
7098 16.3933 84(9) 80.6432 68.5779
7099 16.3953 76(9) 80.0815 68.5786
7100 16.3973 79(9) 79.4216 68.5794
7101 16.3993 73(9) 78.6922 68.5801
7102 16.4013 73(9) 77.9233 68.5808
7103 16.4033 69(8) 77.1386 68.5815
7104 16.4053 75(9) 76.3611 68.5822
7105 16.4073 64(8) 75.6067 68.5829
7106 16.4093 73(9) 74.8901 68.5836
7107 16.4113 73(9) 74.2217 68.5843
7108 16.4133 76(9) 73.6071 68.5850
7109 16.4153 75(9) 73.0511 68.5856
7110 16.4173 68(8) 72.5539 68.5863
7111 16.4193 81(9) 72.1158 68.5870
7112 16.4213 75(9) 71.7337 68.5876
7113 16.4233 67(8) 71.4034 68.5883
7114 16.4253 71(8) 71.1220 68.5890
7115 16.4273 73(9) 70.8871 68.5896
7116 16.4293 75(9) 70.6924 68.5903
7117 16.4313 71(8) 70.5326 68.5909
7118 16.4333 73(9) 70.4031 68.5915
7119 16.4353 65(8) 70.2990 68.5922
7120 16.4373 75(9) 70.2161 68.5928
7121 16.4393 78(9) 70.1504 68.5934
7122 16.4413 69(8) 70.0980 68.5940
7123 16.4433 78(9) 70.0558 68.5947
7124 16.4453 77(9) 70.0212 68.5953
7125 16.4473 69(8) 69.9921 68.5959
7126 16.4493 67(8) 69.9673 68.5965
7127 16.4513 68(8) 69.9461 68.5971
7128 16.4533 60(8) 69.9280 68.5976
7129 16.4553 61(8) 69.9148 68.5982
7130 16.4573 66(8) 69.9133 68.5988
7131 16.4593 63(8) 69.9128 68.5994
7132 16.4613 80(9) 69.9214 68.6000
7133 16.4633 71(8) 69.9418 68.6005
7134 16.4653 70(8) 69.9767 68.6011
7135 16.4673 70(8) 70.0291 68.6016
7136 16.4693 66(8) 70.1000 68.6022
7137 16.4713 78(9) 70.1966 68.6027
7138 16.4733 69(8) 70.3195 68.6033
7139 16.4753 69(8) 70.4692 68.6038
7140 16.4773 65(8) 70.6511 68.6043
7141 16.4793 75(9) 70.8672 68.6049
7142 16.4813 73(9) 71.1120 68.6054
7143 16.4833 72(8) 71.3873 68.6059
7144 16.4853 66(8) 71.6903 68.6064
7145 16.4873 70(8) 72.0178 68.6069
7146 16.4893 76(9) 72.3641 68.6074
7147 16.4913 78(9) 72.7218 68.6079
7148 16.4933 76(9) 73.0832 68.6084
7149 16.4953 76(9) 73.4370 68.6089
7150 16.4973 80(9) 73.7710 68.6094
7151 16.4993 74(9) 74.0757 68.6098
7152 16.5013 75(9) 74.3320 68.6103
7153 16.5033 80(9) 74.5289 68.6108
7154 16.5053 80(9) 74.6574 68.6112
7155 16.5073 90(9) 74.7042 68.6117
7156 16.5093 81(9) 74.6688 68.6121
7157 16.5113 76(9) 74.5527 68.6126
7158 16.5133 68(8) 74.3648 68.6130
7159 16.5153 69(8) 74.1154 68.6134
7160 16.5173 72(8) 73.8172 68.6139
7161 16.5193 78(9) 73.4844 68.6143
7162 16.5213 73(9) 73.1295 68.6147
7163 16.5233 76(9) 72.7654 68.6151
7164 16.5253 67(8) 72.4015 68.6155
7165 16.5273 76(9) 72.0550 68.6159
7166 16.5293 70(8) 71.7175 68.6163
7167 16.5313 72(9) 71.4014 68.6167
7168 16.5333 74(9) 71.1118 68.6171
7169 16.5353 69(8) 70.8496 68.6174
7170 16.5373 68(8) 70.6170 68.6178
7171 16.5393 78(9) 70.4136 68.6182
7172 16.5413 69(8) 70.2387 68.6185
7173 16.5433 71(8) 70.0910 68.6189
7174 16.5453 77(9) 69.9683 68.6192
7175 16.5473 74(9) 69.8678 68.6196
7176 16.5493 68(8) 69.7872 68.6199
7177 16.5513 70(8) 69.7217 68.6203
7178 16.5533 62(8) 69.6728 68.6206
7179 16.5553 73(9) 69.6332 68.6209
7180 16.5573 67(8) 69.6069 68.6212
7181 16.5593 73(9) 69.5892 68.6215
7182 16.5613 69(8) 69.5788 68.6218
7183 16.5633 72(8) 69.5748 68.6221
7184 16.5653 73(9) 69.5769 68.6224
7185 16.5673 75(9) 69.5849 68.6227
7186 16.5693 80(9) 69.5989 68.6230
7187 16.5713 70(8) 69.6197 68.6233
7188 16.5733 72(9) 69.6480 68.6236
7189 16.5753 70(8) 69.6850 68.6238
7190 16.5773 76(9) 69.7325 68.6241
7191 16.5793 71(8) 69.7923 68.6243
7192 16.5813 65(8) 69.8669 68.6246
7193 16.5833 65(8) 69.9592 68.6248
7194 16.5853 70(8) 70.0726 68.6251
7195 16.5873 70(8) 70.2110 68.6253
7196 16.5893 75(9) 70.3785 68.6255
7197 16.5913 78(9) 70.5796 68.6257
7198 16.5933 77(9) 70.8198 68.6260
7199 16.5953 74(9) 71.1032 68.6262
7200 16.5973 75(9) 71.4352 68.6264
7201 16.5993 74(9) 71.8194 68.6266
7202 16.6013 71(8) 72.2593 68.6268
7203 16.6033 69(8) 72.7652 68.6269
7204 16.6053 77(9) 73.3240 68.6271
7205 16.6073 76(9) 73.9419 68.6273
7206 16.6093 72(8) 74.6156 68.6275
7207 16.6113 74(9) 75.3414 68.6276
7208 16.6133 77(9) 76.1103 68.6278
7209 16.6153 80(9) 76.9134 68.6279
7210 16.6173 81(9) 77.7355 68.6281
7211 16.6193 80(9) 78.5689 68.6282
7212 16.6213 85(9) 79.3783 68.6283
7213 16.6233 82(9) 80.1477 68.6284
7214 16.6253 89(9) 80.8541 68.6286
7215 16.6273 92(10) 81.4700 68.6287
7216 16.6293 89(9) 81.9782 68.6288
7217 16.6313 87(9) 82.3603 68.6289
7218 16.6333 88(9) 82.6089 68.6290
7219 16.6353 93(10) 82.7288 68.6291
7220 16.6373 89(9) 82.7288 68.6292
7221 16.6393 88(9) 82.6299 68.6292
7222 16.6413 94(10) 82.4558 68.6293
7223 16.6433 86(9) 82.2299 68.6294
7224 16.6453 86(9) 81.9746 68.6294
7225 16.6473 79(9) 81.7090 68.6295
7226 16.6493 75(9) 81.4474 68.6295
7227 16.6513 80(9) 81.2013 68.6296
7228 16.6533 78(9) 80.9782 68.6296
7229 16.6553 84(9) 80.7841 68.6296
7230 16.6573 78(9) 80.6232 68.6296
7231 16.6593 82(9) 80.5018 68.6296
7232 16.6613 79(9) 80.4176 68.6297
7233 16.6633 75(9) 80.3749 68.6297
7234 16.6653 82(9) 80.3730 68.6296
7235 16.6673 84(9) 80.4087 68.6296
7236 16.6693 81(9) 80.4754 68.6296
7237 16.6713 76(9) 80.5636 68.6296
7238 16.6733 75(9) 80.6615 68.6296
7239 16.6753 88(9) 80.7564 68.6295
7240 16.6773 87(9) 80.8358 68.6295
7241 16.6793 86(9) 80.8896 68.6294
7242 16.6813 77(9) 80.9103 68.6294
7243 16.6833 75(9) 80.8934 68.6293
7244 16.6853 87(9) 80.8358 68.6292
7245 16.6873 84(9) 80.7381 68.6292
7246 16.6893 76(9) 80.5993 68.6291
7247 16.6913 76(9) 80.4194 68.6290
7248 16.6933 80(9) 80.2003 68.6289
7249 16.6953 78(9) 79.9444 68.6288
7250 16.6973 79(9) 79.6568 68.6287
7251 16.6993 83(9) 79.3442 68.6286
7252 16.7013 78(9) 79.0138 68.6284
7253 16.7033 74(9) 78.6708 68.6283
7254 16.7053 82(9) 78.3204 68.6282
7255 16.7073 77(9) 77.9664 68.6280
7256 16.7093 83(9) 77.6096 68.6279
7257 16.7113 80(9) 77.2504 68.6277
7258 16.7133 71(8) 76.8887 68.6276
7259 16.7153 76(9) 76.5233 68.6274
7260 16.7173 82(9) 76.1391 68.6272
7261 16.7193 74(9) 75.7665 68.6271
7262 16.7213 72(8) 75.3926 68.6269
7263 16.7233 65(8) 75.0152 68.6267
7264 16.7253 75(9) 74.6375 68.6265
7265 16.7273 71(8) 74.2732 68.6263
7266 16.7293 65(8) 73.9007 68.6260
7267 16.7313 74(9) 73.5354 68.6258
7268 16.7333 66(8) 73.1799 68.6256
7269 16.7353 72(8) 72.8389 68.6254
7270 16.7373 66(8) 72.5157 68.6251
7271 16.7393 71(8) 72.2142 68.6249
7272 16.7413 75(9) 71.9380 68.6246
7273 16.7433 71(8) 71.6896 68.6243
7274 16.7453 68(8) 71.4716 68.6241
7275 16.7473 73(9) 71.2853 68.6238
7276 16.7493 68(8) 71.1336 68.6235
7277 16.7513 66(8) 71.0175 68.6232
7278 16.7533 74(9) 70.9381 68.6229
7279 16.7553 65(8) 70.8965 68.6226
7280 16.7573 67(8) 70.8935 68.6223
7281 16.7593 74(9) 70.9300 68.6220
7282 16.7613 71(8) 71.0060 68.6217
7283 16.7633 78(9) 71.1217 68.6213
7284 16.7653 68(8) 71.2765 68.6210
7285 16.7673 72(8) 71.4699 68.6206
7286 16.7693 76(9) 71.6997 68.6203
7287 16.7713 72(8) 71.9642 68.6199
7288 16.7733 70(8) 72.2595 68.6195
7289 16.7753 67(8) 72.5821 68.6192
7290 16.7773 75(9) 72.9259 68.6188
7291 16.7793 78(9) 73.2859 68.6184
7292 16.7813 71(8) 73.6532 68.6180
7293 16.7833 68(8) 74.0191 68.6176
7294 16.7853 75(9) 74.3742 68.6172
7295 16.7873 83(9) 74.7074 68.6168
7296 16.7893 70(8) 75.0084 68.6163
7297 16.7913 73(9) 75.2677 68.6159
7298 16.7933 78(9) 75.4777 68.6155
7299 16.7953 75(9) 75.6352 68.6150
7300 16.7973 73(9) 75.7415 68.6146
7301 16.7993 77(9) 75.7994 68.6141
7302 16.8013 70(8) 75.8174 68.6136
7303 16.8033 73(9) 75.8051 68.6131
7304 16.8053 76(9) 75.7722 68.6127
7305 16.8073 81(9) 75.7276 68.6122
7306 16.8093 74(9) 75.6799 68.6117
7307 16.8113 76(9) 75.6343 68.6112
7308 16.8133 73(9) 75.5940 68.6106
7309 16.8153 75(9) 75.5636 68.6101
7310 16.8173 68(8) 75.5462 68.6096
7311 16.8193 79(9) 75.5447 68.6091
7312 16.8213 70(8) 75.5621 68.6085
7313 16.8233 73(9) 75.6014 68.6080
7314 16.8253 77(9) 75.6647 68.6074
7315 16.8273 75(9) 75.7534 68.6068
7316 16.8293 80(9) 75.8671 68.6063
7317 16.8313 82(9) 76.0035 68.6057
7318 16.8333 80(9) 76.1594 68.6051
7319 16.8353 72(9) 76.3296 68.6045
7320 16.8373 80(9) 76.5086 68.6039
7321 16.8393 84(9) 76.6873 68.6033
7322 16.8413 80(9) 76.8673 68.6027
7323 16.8433 73(9) 77.0449 68.6021
7324 16.8453 80(9) 77.2149 68.6014
7325 16.8473 76(9) 77.3789 68.6008
7326 16.8493 82(9) 77.5283 68.6001
7327 16.8513 87(9) 77.6639 68.5994
7328 16.8533 82(9) 77.7817 68.5988
7329 16.8553 80(9) 77.8770 68.5981
7330 16.8573 81(9) 77.9391 68.5974
7331 16.8593 75(9) 77.9595 68.5967
7332 16.8613 79(9) 77.9279 68.5961
7333 16.8633 74(9) 77.8349 68.5954
7334 16.8653 71(8) 77.6734 68.5946
7335 16.8673 80(9) 77.4410 68.5939
7336 16.8693 83(9) 77.1396 68.5932
7337 16.8713 79(9) 76.7765 68.5925
7338 16.8733 76(9) 76.3627 68.5917
7339 16.8753 73(9) 75.9104 68.5910
7340 16.8773 75(9) 75.4337 68.5902
7341 16.8793 66(8) 74.9449 68.5894
7342 16.8813 69(8) 74.4562 68.5887
7343 16.8833 70(8) 73.9784 68.5879
7344 16.8853 66(8) 73.5195 68.5871
7345 16.8873 69(8) 73.0878 68.5863
7346 16.8893 67(8) 72.6886 68.5855
7347 16.8913 66(8) 72.3275 68.5847
7348 16.8933 62(8) 72.0080 68.5839
7349 16.8953 70(8) 71.7331 68.5830
7350 16.8973 70(8) 71.5054 68.5822
7351 16.8993 68(8) 71.3259 68.5813
7352 16.9013 73(9) 71.1960 68.5805
7353 16.9033 75(9) 71.1166 68.5796
7354 16.9053 75(9) 71.0883 68.5787
7355 16.9073 64(8) 71.1120 68.5779
7356 16.9093 70(8) 71.1883 68.5770
7357 16.9113 70(8) 71.3178 68.5761
7358 16.9133 70(8) 71.5014 68.5752
7359 16.9153 73(9) 71.7394 68.5743
7360 16.9173 68(8) 72.0323 68.5733
7361 16.9193 64(8) 72.3794 68.5724
7362 16.9213 69(8) 72.7802 68.5715
7363 16.9233 73(9) 73.2324 68.5705
7364 16.9253 85(9) 73.7323 68.5696
7365 16.9273 68(8) 74.2762 68.5686
7366 16.9293 77(9) 74.8567 68.5677
7367 16.9313 74(9) 75.4664 68.5667
7368 16.9333 78(9) 76.0942 68.5657
7369 16.9353 76(9) 76.7270 68.5647
7370 16.9373 75(9) 77.3558 68.5637
7371 16.9393 80(9) 77.9542 68.5627
7372 16.9413 83(9) 78.5116 68.5617
7373 16.9433 78(9) 79.0119 68.5606
7374 16.9453 81(9) 79.4428 68.5596
7375 16.9473 83(9) 79.7944 68.5586
7376 16.9493 78(9) 80.0612 68.5575
7377 16.9513 80(9) 80.2386 68.5564
7378 16.9533 82(9) 80.3267 68.5554
7379 16.9553 79(9) 80.3237 68.5543
7380 16.9573 85(9) 80.2317 68.5532
7381 16.9593 85(9) 80.0536 68.5521
7382 16.9613 85(9) 79.7951 68.5510
7383 16.9633 75(9) 79.4653 68.5499
7384 16.9653 76(9) 79.0753 68.5488
7385 16.9673 83(9) 78.6257 68.5477
7386 16.9693 76(9) 78.1583 68.5465
7387 16.9713 72(8) 77.6735 68.5454
7388 16.9733 83(9) 77.1831 68.5442
7389 16.9753 75(9) 76.6983 68.5431
7390 16.9773 72(8) 76.2284 68.5419
7391 16.9793 69(8) 75.7798 68.5407
7392 16.9813 73(9) 75.3593 68.5395
7393 16.9833 77(9) 74.9728 68.5383
7394 16.9853 77(9) 74.6182 68.5371
7395 16.9873 73(9) 74.2976 68.5359
7396 16.9893 81(9) 74.0111 68.5347
7397 16.9913 75(9) 73.7512 68.5334
7398 16.9933 76(9) 73.5217 68.5322
7399 16.9953 72(8) 73.3136 68.5309
7400 16.9973 70(8) 73.1208 68.5297
7401 16.9993 71(8) 72.9384 68.5284
7402 17.0013 70(8) 72.7624 68.5271
7403 17.0033 78(9) 72.5899 68.5258
7404 17.0053 70(8) 72.4206 68.5246
7405 17.0073 78(9) 72.2550 68.5233
7406 17.0093 75(9) 72.0953 68.5219
7407 17.0113 74(9) 71.9428 68.5206
7408 17.0133 67(8) 71.8036 68.5193
7409 17.0153 72(8) 71.6743 68.5180
7410 17.0173 77(9) 71.5695 68.5166
7411 17.0193 75(9) 71.4873 68.5152
7412 17.0213 78(9) 71.4315 68.5139
7413 17.0233 75(9) 71.4057 68.5125
7414 17.0253 71(8) 71.4137 68.5111
7415 17.0273 80(9) 71.4593 68.5097
7416 17.0293 69(8) 71.5398 68.5083
7417 17.0313 78(9) 71.6701 68.5069
7418 17.0333 72(8) 71.8465 68.5055
7419 17.0353 74(9) 72.0713 68.5041
7420 17.0373 75(9) 72.3451 68.5026
7421 17.0393 77(9) 72.6686 68.5012
7422 17.0413 72(8) 73.0406 68.4997
7423 17.0433 76(9) 73.4589 68.4983
7424 17.0453 69(8) 73.9195 68.4968
7425 17.0473 74(9) 74.4202 68.4953
7426 17.0493 80(9) 74.9546 68.4938
7427 17.0513 80(9) 75.5142 68.4923
7428 17.0533 68(8) 76.0880 68.4908
7429 17.0553 79(9) 76.6686 68.4893
7430 17.0573 82(9) 77.2388 68.4877
7431 17.0593 82(9) 77.7832 68.4862
7432 17.0613 83(9) 78.2821 68.4847
7433 17.0633 80(9) 78.7164 68.4831
7434 17.0653 74(9) 79.0634 68.4815
7435 17.0673 74(9) 79.3081 68.4800
7436 17.0693 76(9) 79.4337 68.4784
7437 17.0713 81(9) 79.4305 68.4768
7438 17.0733 76(9) 79.2966 68.4752
7439 17.0753 72(8) 79.0380 68.4736
7440 17.0773 80(9) 78.6673 68.4719
7441 17.0793 80(9) 78.2030 68.4703
7442 17.0813 80(9) 77.6666 68.4687
7443 17.0833 76(9) 77.0790 68.4670
7444 17.0853 70(8) 76.4619 68.4653
7445 17.0873 81(9) 75.8330 68.4637
7446 17.0893 72(9) 75.2100 68.4620
7447 17.0913 78(9) 74.6054 68.4603
7448 17.0933 69(8) 74.0310 68.4586
7449 17.0953 75(9) 73.4962 68.4569
7450 17.0973 75(9) 73.0067 68.4552
7451 17.0993 73(9) 72.5666 68.4534
7452 17.1013 77(9) 72.1780 68.4517
7453 17.1033 72(8) 71.8423 68.4500
7454 17.1053 72(8) 71.5580 68.4482
7455 17.1073 78(9) 71.3237 68.4464
7456 17.1093 73(9) 71.1368 68.4447
7457 17.1113 64(8) 70.9936 68.4429
7458 17.1133 73(9) 70.8904 68.4411
7459 17.1153 74(9) 70.8228 68.4393
7460 17.1173 76(9) 70.7867 68.4374
7461 17.1193 65(8) 70.7778 68.4356
7462 17.1213 67(8) 70.7923 68.4338
7463 17.1233 70(8) 70.8254 68.4319
7464 17.1253 74(9) 70.8744 68.4301
7465 17.1273 67(8) 70.9358 68.4282
7466 17.1293 71(8) 71.0071 68.4264
7467 17.1313 69(8) 71.0855 68.4245
7468 17.1333 75(9) 71.1622 68.4226
7469 17.1353 72(8) 71.2471 68.4207
7470 17.1373 67(8) 71.3310 68.4188
7471 17.1393 78(9) 71.4114 68.4168
7472 17.1413 72(8) 71.4855 68.4149
7473 17.1433 71(8) 71.5555 68.4130
7474 17.1453 67(8) 71.6109 68.4110
7475 17.1473 82(9) 71.6546 68.4090
7476 17.1493 72(8) 71.6858 68.4071
7477 17.1513 65(8) 71.7040 68.4051
7478 17.1533 75(9) 71.7095 68.4031
7479 17.1553 75(9) 71.7035 68.4011
7480 17.1573 78(9) 71.6857 68.3991
7481 17.1593 60(8) 71.6645 68.3971
7482 17.1613 70(8) 71.6414 68.3950
7483 17.1633 77(9) 71.6212 68.3930
7484 17.1653 80(9) 71.6083 68.3909
7485 17.1673 79(9) 71.6070 68.3888
7486 17.1693 66(8) 71.6206 68.3868
7487 17.1713 72(8) 71.6514 68.3847
7488 17.1733 67(8) 71.7007 68.3826
7489 17.1753 74(9) 71.7681 68.3805
7490 17.1773 67(8) 71.8504 68.3784
7491 17.1793 66(8) 71.9488 68.3763
7492 17.1813 77(9) 72.0574 68.3741
7493 17.1833 69(8) 72.1678 68.3720
7494 17.1853 69(8) 72.2795 68.3698
7495 17.1873 73(9) 72.3860 68.3677
7496 17.1893 71(8) 72.4724 68.3655
7497 17.1913 74(9) 72.5350 68.3633
7498 17.1933 69(8) 72.5669 68.3611
7499 17.1953 82(9) 72.5634 68.3589
7500 17.1973 70(8) 72.5217 68.3567
7501 17.1993 77(9) 72.4413 68.3544
7502 17.2013 73(9) 72.3240 68.3522
7503 17.2033 78(9) 72.1793 68.3499
7504 17.2053 77(9) 71.9948 68.3477
7505 17.2073 72(8) 71.7947 68.3454
7506 17.2093 69(8) 71.5789 68.3431
7507 17.2113 70(8) 71.3533 68.3408
7508 17.2133 68(8) 71.1249 68.3385
7509 17.2153 72(8) 70.8981 68.3362
7510 17.2173 68(8) 70.6780 68.3339
7511 17.2193 71(8) 70.4679 68.3316
7512 17.2213 67(8) 70.2714 68.3292
7513 17.2233 78(9) 70.0904 68.3269
7514 17.2253 65(8) 69.9267 68.3245
7515 17.2273 66(8) 69.7821 68.3221
7516 17.2293 66(8) 69.6569 68.3197
7517 17.2313 64(8) 69.5516 68.3173
7518 17.2333 63(8) 69.4663 68.3149
7519 17.2353 72(8) 69.4013 68.3125
7520 17.2373 72(9) 69.3563 68.3101
7521 17.2393 71(8) 69.3315 68.3076
7522 17.2413 72(8) 69.3270 68.3052
7523 17.2433 68(8) 69.3431 68.3027
7524 17.2453 68(8) 69.3813 68.3003
7525 17.2473 69(8) 69.4400 68.2978
7526 17.2493 66(8) 69.5209 68.2953
7527 17.2513 67(8) 69.6246 68.2928
7528 17.2533 62(8) 69.7518 68.2903
7529 17.2553 71(8) 69.9028 68.2877
7530 17.2573 71(8) 70.0779 68.2852
7531 17.2593 71(8) 70.2765 68.2826
7532 17.2613 71(8) 70.4981 68.2801
7533 17.2633 68(8) 70.7412 68.2775
7534 17.2653 70(8) 71.0031 68.2749
7535 17.2673 71(8) 71.2813 68.2724
7536 17.2693 67(8) 71.5711 68.2697
7537 17.2713 80(9) 71.8699 68.2671
7538 17.2733 75(9) 72.1673 68.2645
7539 17.2753 70(8) 72.4585 68.2619
7540 17.2773 72(8) 72.7352 68.2592
7541 17.2793 73(9) 72.9884 68.2566
7542 17.2813 76(9) 73.2103 68.2539
7543 17.2833 81(9) 73.3924 68.2512
7544 17.2853 67(8) 73.5293 68.2485
7545 17.2873 76(9) 73.6097 68.2458
7546 17.2893 70(8) 73.6480 68.2431
7547 17.2913 77(9) 73.6378 68.2404
7548 17.2933 69(8) 73.5835 68.2377
7549 17.2953 75(9) 73.4905 68.2349
7550 17.2973 72(9) 73.3652 68.2321
7551 17.2993 79(9) 73.2138 68.2294
7552 17.3013 76(9) 73.0432 68.2266
7553 17.3033 69(8) 72.8534 68.2238
7554 17.3053 63(8) 72.6651 68.2210
7555 17.3073 75(9) 72.4779 68.2182
7556 17.3093 78(9) 72.2971 68.2153
7557 17.3113 72(9) 72.1277 68.2125
7558 17.3133 66(8) 71.9732 68.2097
7559 17.3153 73(9) 71.8358 68.2068
7560 17.3173 61(8) 71.7164 68.2039
7561 17.3193 72(8) 71.6125 68.2010
7562 17.3213 69(8) 71.5257 68.1982
7563 17.3233 67(8) 71.4510 68.1952
7564 17.3253 70(8) 71.3844 68.1923
7565 17.3273 73(9) 71.3208 68.1894
7566 17.3293 67(8) 71.2593 68.1865
7567 17.3313 73(9) 71.1870 68.1835
7568 17.3333 68(8) 71.1053 68.1805
7569 17.3353 71(8) 71.0087 68.1776
7570 17.3373 70(8) 70.8973 68.1746
7571 17.3393 76(9) 70.7719 68.1716
7572 17.3413 67(8) 70.6340 68.1686
7573 17.3433 73(9) 70.4838 68.1656
7574 17.3453 67(8) 70.3299 68.1625
7575 17.3473 72(8) 70.1724 68.1595
7576 17.3493 61(8) 70.0147 68.1564
7577 17.3513 65(8) 69.8591 68.1534
7578 17.3533 69(8) 69.7082 68.1503
7579 17.3553 68(8) 69.5637 68.1472
7580 17.3573 68(8) 69.4273 68.1441
7581 17.3593 74(9) 69.3002 68.1410
7582 17.3613 73(9) 69.1828 68.1378
7583 17.3633 71(8) 69.0761 68.1347
7584 17.3653 71(8) 68.9799 68.1316
7585 17.3673 69(8) 68.8942 68.1284
7586 17.3693 69(8) 68.8185 68.1252
7587 17.3713 72(8) 68.7550 68.1220
7588 17.3733 74(9) 68.6988 68.1188
7589 17.3753 69(8) 68.6495 68.1156
7590 17.3773 70(8) 68.6074 68.1124
7591 17.3793 67(8) 68.5717 68.1092
7592 17.3813 67(8) 68.5416 68.1059
7593 17.3833 63(8) 68.5174 68.1027
7594 17.3853 69(8) 68.4963 68.0994
7595 17.3873 67(8) 68.4789 68.0961
7596 17.3893 68(8) 68.4638 68.0928
7597 17.3913 69(8) 68.4522 68.0895
7598 17.3933 65(8) 68.4429 68.0862
7599 17.3953 73(9) 68.4358 68.0829
7600 17.3973 75(9) 68.4307 68.0795
7601 17.3993 75(9) 68.4275 68.0762
7602 17.4013 71(8) 68.4261 68.0728
7603 17.4033 67(8) 68.4266 68.0694
7604 17.4053 71(8) 68.4291 68.0660
7605 17.4073 72(9) 68.4336 68.0626
7606 17.4093 71(8) 68.4392 68.0592
7607 17.4113 65(8) 68.4484 68.0558
7608 17.4133 73(9) 68.4602 68.0524
7609 17.4153 73(9) 68.4747 68.0489
7610 17.4173 70(8) 68.4806 68.0454
7611 17.4193 67(8) 68.5013 68.0420
7612 17.4213 61(8) 68.5265 68.0385
7613 17.4233 67(8) 68.5601 68.0350
7614 17.4253 66(8) 68.5908 68.0315
7615 17.4273 72(8) 68.6251 68.0280
7616 17.4293 70(8) 68.6624 68.0244
7617 17.4313 71(8) 68.7031 68.0209
7618 17.4333 69(8) 68.7469 68.0173
7619 17.4353 68(8) 68.7935 68.0137
7620 17.4373 71(8) 68.8429 68.0101
7621 17.4393 68(8) 68.8948 68.0065
7622 17.4413 72(8) 68.9489 68.0029
7623 17.4433 65(8) 69.0049 67.9993
7624 17.4453 72(8) 69.0630 67.9957
7625 17.4473 71(8) 69.1231 67.9920
7626 17.4493 74(9) 69.1855 67.9884
7627 17.4513 67(8) 69.2513 67.9847
7628 17.4533 73(9) 69.3215 67.9810
7629 17.4553 74(9) 69.3976 67.9773
7630 17.4573 73(9) 69.4811 67.9736
7631 17.4593 69(8) 69.5739 67.9699
7632 17.4613 73(9) 69.6773 67.9661
7633 17.4633 66(8) 69.7930 67.9624
7634 17.4653 71(8) 69.9208 67.9586
7635 17.4673 69(8) 70.0612 67.9548
7636 17.4693 65(8) 70.2136 67.9511
7637 17.4713 73(9) 70.3781 67.9473
7638 17.4733 75(9) 70.5528 67.9434
7639 17.4753 72(8) 70.7357 67.9396
7640 17.4773 67(8) 70.9241 67.9358
7641 17.4793 75(9) 71.1155 67.9319
7642 17.4813 74(9) 71.3060 67.9281
7643 17.4833 69(8) 71.4920 67.9242
7644 17.4853 74(9) 71.6685 67.9203
7645 17.4873 73(9) 71.8310 67.9164
7646 17.4893 72(8) 71.9726 67.9125
7647 17.4913 69(8) 72.0964 67.9086
7648 17.4933 76(9) 72.1851 67.9046
7649 17.4953 79(9) 72.2417 67.9007
7650 17.4973 71(8) 72.2657 67.8967
7651 17.4993 78(9) 72.2589 67.8927
7652 17.5013 76(9) 72.2253 67.8887
7653 17.5033 67(8) 72.1721 67.8847
7654 17.5053 76(9) 72.1089 67.8807
7655 17.5073 69(8) 72.0431 67.8766
7656 17.5093 68(8) 71.9838 67.8726
7657 17.5113 72(9) 71.9396 67.8686
7658 17.5133 71(8) 71.9167 67.8645
7659 17.5153 69(8) 71.9220 67.8604
7660 17.5173 68(8) 71.9607 67.8563
7661 17.5193 75(9) 72.0366 67.8522
7662 17.5213 74(9) 72.1528 67.8481
7663 17.5233 73(9) 72.3091 67.8439
7664 17.5253 81(9) 72.5057 67.8398
7665 17.5273 74(9) 72.7420 67.8356
7666 17.5293 73(9) 73.0102 67.8314
7667 17.5313 75(9) 73.3071 67.8272
7668 17.5333 72(8) 73.6249 67.8231
7669 17.5353 69(8) 73.9556 67.8188
7670 17.5373 80(9) 74.2893 67.8146
7671 17.5393 72(9) 74.6169 67.8104
7672 17.5413 77(9) 74.9287 67.8061
7673 17.5433 78(9) 75.2177 67.8018
7674 17.5453 81(9) 75.4731 67.7975
7675 17.5473 75(9) 75.6893 67.7933
7676 17.5493 73(9) 75.8601 67.7889
7677 17.5513 76(9) 75.9775 67.7846
7678 17.5533 81(9) 76.0378 67.7803
7679 17.5553 77(9) 76.0342 67.7759
7680 17.5573 76(9) 75.9628 67.7716
7681 17.5593 77(9) 75.8220 67.7672
7682 17.5613 75(9) 75.6145 67.7628
7683 17.5633 70(8) 75.3450 67.7584
7684 17.5653 73(9) 75.0232 67.7540
7685 17.5673 71(8) 74.6606 67.7495
7686 17.5693 72(9) 74.2694 67.7451
7687 17.5713 80(9) 73.8623 67.7406
7688 17.5733 77(9) 73.4503 67.7362
7689 17.5753 73(9) 73.0446 67.7317
7690 17.5773 70(8) 72.6566 67.7272
7691 17.5793 72(8) 72.2865 67.7227
7692 17.5813 73(9) 71.9437 67.7182
7693 17.5833 74(9) 71.6314 67.7136
7694 17.5853 76(9) 71.3526 67.7090
7695 17.5873 72(8) 71.1079 67.7045
7696 17.5893 68(8) 70.9008 67.6999
7697 17.5913 71(8) 70.7235 67.6953
7698 17.5933 67(8) 70.5770 67.6907
7699 17.5953 74(9) 70.4589 67.6861
7700 17.5973 71(8) 70.3655 67.6814
7701 17.5993 65(8) 70.2937 67.6768
7702 17.6013 72(8) 70.2400 67.6721
7703 17.6033 66(8) 70.2015 67.6674
7704 17.6053 68(8) 70.1755 67.6627
7705 17.6073 72(8) 70.1599 67.6580
7706 17.6093 68(8) 70.1528 67.6533
7707 17.6113 70(8) 70.1525 67.6486
7708 17.6133 79(9) 70.1572 67.6438
7709 17.6153 71(8) 70.1650 67.6391
7710 17.6173 81(9) 70.1739 67.6343
7711 17.6193 68(8) 70.1816 67.6295
7712 17.6213 71(8) 70.1858 67.6247
7713 17.6233 73(9) 70.1841 67.6199
7714 17.6253 68(8) 70.1747 67.6151
7715 17.6273 69(8) 70.1563 67.6102
7716 17.6293 73(9) 70.1285 67.6053
7717 17.6313 70(8) 70.0920 67.6005
7718 17.6333 64(8) 70.0489 67.5956
7719 17.6353 66(8) 69.9982 67.5907
7720 17.6373 67(8) 69.9475 67.5857
7721 17.6393 67(8) 69.8978 67.5808
7722 17.6413 71(8) 69.8520 67.5759
7723 17.6433 78(9) 69.8135 67.5709
7724 17.6453 60(8) 69.7851 67.5659
7725 17.6473 71(8) 69.7700 67.5609
7726 17.6493 70(8) 69.7699 67.5559
7727 17.6513 78(9) 69.7894 67.5509
7728 17.6533 75(9) 69.8392 67.5459
7729 17.6553 65(8) 69.9026 67.5408
7730 17.6573 74(9) 69.9903 67.5358
7731 17.6593 75(9) 70.1031 67.5307
7732 17.6613 72(9) 70.2405 67.5256
7733 17.6633 69(8) 70.4021 67.5205
7734 17.6653 71(8) 70.5856 67.5154
7735 17.6673 72(9) 70.7887 67.5103
7736 17.6693 68(8) 71.0073 67.5051
7737 17.6713 68(8) 71.2373 67.4999
7738 17.6733 69(8) 71.4729 67.4948
7739 17.6753 68(8) 71.7075 67.4896
7740 17.6773 67(8) 71.9344 67.4844
7741 17.6793 71(8) 72.1456 67.4792
7742 17.6813 70(8) 72.3337 67.4739
7743 17.6833 73(9) 72.4915 67.4687
7744 17.6853 68(8) 72.6102 67.4634
7745 17.6873 65(8) 72.6917 67.4581
7746 17.6893 68(8) 72.7318 67.4528
7747 17.6913 76(9) 72.7324 67.4475
7748 17.6933 77(9) 72.6976 67.4422
7749 17.6953 70(8) 72.6338 67.4369
7750 17.6973 63(8) 72.5489 67.4315
7751 17.6993 67(8) 72.4513 67.4261
7752 17.7013 77(9) 72.3493 67.4207
7753 17.7033 67(8) 72.2504 67.4154
7754 17.7053 71(8) 72.1611 67.4099
7755 17.7073 63(8) 72.0867 67.4045
7756 17.7093 77(9) 72.0307 67.3991
7757 17.7113 70(8) 71.9962 67.3936
7758 17.7133 68(8) 71.9821 67.3881
7759 17.7153 74(9) 71.9882 67.3827
7760 17.7173 71(8) 72.0121 67.3772
7761 17.7193 69(8) 72.0501 67.3716
7762 17.7213 73(9) 72.0970 67.3661
7763 17.7233 70(8) 72.1471 67.3606
7764 17.7253 66(8) 72.1940 67.3550
7765 17.7273 67(8) 72.2319 67.3494
7766 17.7293 76(9) 72.2554 67.3438
7767 17.7313 74(9) 72.2611 67.3382
7768 17.7333 80(9) 72.2474 67.3326
7769 17.7353 70(8) 72.2147 67.3270
7770 17.7373 81(9) 72.1656 67.3213
7771 17.7393 67(8) 72.1044 67.3156
7772 17.7413 69(8) 72.0367 67.3100
7773 17.7433 66(8) 71.9687 67.3043
7774 17.7453 68(8) 71.9073 67.2986
7775 17.7473 70(8) 71.8590 67.2928
7776 17.7493 78(9) 71.8303 67.2871
7777 17.7513 80(9) 71.8268 67.2813
7778 17.7533 74(9) 71.8531 67.2755
7779 17.7553 73(9) 71.9124 67.2697
7780 17.7573 70(8) 72.0066 67.2639
7781 17.7593 75(9) 72.1358 67.2581
7782 17.7613 80(9) 72.2987 67.2523
7783 17.7633 64(8) 72.4919 67.2464
7784 17.7653 71(8) 72.7116 67.2406
7785 17.7673 82(9) 72.9487 67.2347
7786 17.7693 80(9) 73.1956 67.2288
7787 17.7713 74(9) 73.4428 67.2229
7788 17.7733 71(8) 73.6785 67.2169
7789 17.7753 70(8) 73.8909 67.2110
7790 17.7773 74(9) 74.0673 67.2050
7791 17.7793 69(8) 74.1959 67.1991
7792 17.7813 74(9) 74.2672 67.1931
7793 17.7833 74(9) 74.2742 67.1871
7794 17.7853 80(9) 74.2145 67.1810
7795 17.7873 77(9) 74.0898 67.1750
7796 17.7893 74(9) 73.9056 67.1690
7797 17.7913 76(9) 73.6708 67.1629
7798 17.7933 80(9) 73.3965 67.1568
7799 17.7953 75(9) 73.0940 67.1507
7800 17.7973 79(9) 72.7754 67.1446
7801 17.7993 70(8) 72.4511 67.1385
7802 17.8013 61(8) 72.1314 67.1323
7803 17.8033 75(9) 71.8250 67.1261
7804 17.8053 68(8) 71.5401 67.1200
7805 17.8073 74(9) 71.2831 67.1138
7806 17.8093 66(8) 71.0586 67.1076
7807 17.8113 70(8) 70.8712 67.1013
7808 17.8133 70(8) 70.7233 67.0951
7809 17.8153 69(8) 70.6168 67.0888
7810 17.8173 67(8) 70.5526 67.0826
7811 17.8193 63(8) 70.5303 67.0763
7812 17.8213 63(8) 70.5489 67.0700
7813 17.8233 68(8) 70.6068 67.0636
7814 17.8253 82(9) 70.7016 67.0573
7815 17.8273 79(9) 70.8309 67.0509
7816 17.8293 71(8) 70.9909 67.0446
7817 17.8313 66(8) 71.1788 67.0382
7818 17.8333 69(8) 71.3902 67.0318
7819 17.8353 70(8) 71.6201 67.0254
7820 17.8373 74(9) 71.8634 67.0189
7821 17.8393 67(8) 72.1132 67.0125
7822 17.8413 76(9) 72.3630 67.0060
7823 17.8433 74(9) 72.6047 66.9995
7824 17.8453 72(8) 72.8300 66.9930
7825 17.8473 72(9) 73.0312 66.9865
7826 17.8493 86(9) 73.2007 66.9800
7827 17.8513 70(8) 73.3289 66.9734
7828 17.8533 77(9) 73.4210 66.9669
7829 17.8553 74(9) 73.4728 66.9603
7830 17.8573 72(8) 73.4872 66.9537
7831 17.8593 71(8) 73.4700 66.9471
7832 17.8613 75(9) 73.4285 66.9404
7833 17.8633 80(9) 73.3712 66.9338
7834 17.8653 78(9) 73.3063 66.9271
7835 17.8673 76(9) 73.2415 66.9205
7836 17.8693 69(8) 73.1834 66.9138
7837 17.8713 71(8) 73.1372 66.9071
7838 17.8733 69(8) 73.1070 66.9003
7839 17.8753 68(8) 73.0953 66.8936
7840 17.8773 73(9) 73.1035 66.8868
7841 17.8793 71(8) 73.1316 66.8801
7842 17.8813 80(9) 73.1785 66.8733
7843 17.8833 65(8) 73.2418 66.8664
7844 17.8853 66(8) 73.3184 66.8596
7845 17.8873 74(9) 73.4044 66.8528
7846 17.8893 73(9) 73.4958 66.8459
7847 17.8913 74(9) 73.5880 66.8390
7848 17.8933 81(9) 73.6771 66.8321
7849 17.8953 78(9) 73.7584 66.8252
7850 17.8973 74(9) 73.8242 66.8183
7851 17.8993 74(9) 73.8775 66.8114
7852 17.9013 75(9) 73.9110 66.8044
7853 17.9033 79(9) 73.9219 66.7974
7854 17.9053 74(9) 73.9091 66.7904
7855 17.9073 70(8) 73.8734 66.7834
7856 17.9093 79(9) 73.8178 66.7764
7857 17.9113 82(9) 73.7477 66.7693
7858 17.9133 80(9) 73.6692 66.7623
7859 17.9153 86(9) 73.5838 66.7552
7860 17.9173 69(8) 73.5075 66.7481
7861 17.9193 74(9) 73.4438 66.7410
7862 17.9213 76(9) 73.3954 66.7339
7863 17.9233 75(9) 73.3650 66.7267
7864 17.9253 68(8) 73.3538 66.7196
7865 17.9273 76(9) 73.3614 66.7124
7866 17.9293 80(9) 73.3855 66.7052
7867 17.9313 74(9) 73.4228 66.6980
7868 17.9333 69(8) 73.4681 66.6907
7869 17.9353 73(9) 73.5154 66.6835
7870 17.9373 71(8) 73.5579 66.6762
7871 17.9393 77(9) 73.5887 66.6690
7872 17.9413 73(9) 73.6011 66.6617
7873 17.9433 77(9) 73.5896 66.6543
7874 17.9453 75(9) 73.5499 66.6470
7875 17.9473 82(9) 73.4794 66.6397
7876 17.9493 75(9) 73.3770 66.6323
7877 17.9513 74(9) 73.2433 66.6249
7878 17.9533 76(9) 73.0807 66.6175
7879 17.9553 73(9) 72.8926 66.6101
7880 17.9573 72(8) 72.6849 66.6027
7881 17.9593 79(9) 72.4630 66.5952
7882 17.9613 73(9) 72.2373 66.5877
7883 17.9633 71(8) 72.0157 66.5802
7884 17.9653 72(8) 71.8065 66.5727
7885 17.9673 72(9) 71.6188 66.5652
7886 17.9693 69(8) 71.4600 66.5577
7887 17.9713 72(8) 71.3377 66.5501
7888 17.9733 69(8) 71.2575 66.5425
7889 17.9753 67(8) 71.2247 66.5349
7890 17.9773 70(8) 71.2430 66.5273
7891 17.9793 72(8) 71.3151 66.5197
7892 17.9813 71(8) 71.4421 66.5121
7893 17.9833 74(9) 71.6242 66.5044
7894 17.9853 71(8) 71.8582 66.4967
7895 17.9873 76(9) 72.1441 66.4890
7896 17.9893 66(8) 72.4761 66.4813
7897 17.9913 68(8) 72.8474 66.4736
7898 17.9933 74(9) 73.2509 66.4658
7899 17.9953 69(8) 73.6767 66.4580
7900 17.9973 82(9) 74.1156 66.4502
7901 17.9993 80(9) 74.5564 66.4424
_pd_proc_number_of_points 7901
loop_
_refln_index_h
_refln_index_k
_refln_index_l
_refln_mult
_pd_refln_phase_id
_refln_observed_status
_refln_F_squared_meas
_refln_F_squared_calc
_refln_phase_calc
_refln_d_spacing
1 1 0 4 1 o 252.5883 283.6172 270.05 9.10032
2 0 0 2 1 o 583.3576 627.6804 0.02 8.94992
2 1 0 4 1 o 1714.8146 1505.8348 180.02 6.82977
1 0 1 4 1 o 36.7282 31.0985 90.20 5.45040
0 2 0 2 1 o 441.0119 399.7816 180.02 5.28400
3 1 0 4 1 o 2476.2615 2370.8667 270.02 5.19570
1 2 0 4 1 o 25.2071 24.1143 269.89 5.06780
0 1 1 4 1 o 3513.8796 3519.7344 270.00 5.03185
1 1 1 8 1 o 1970.1227 1977.3544 59.68 4.84409
2 0 1 4 1 o 246.2663 301.0969 90.06 4.82100
2 2 0 4 1 o 7949.5479 7431.4014 0.01 4.55016
4 0 0 2 1 o 481.9542 376.9636 359.97 4.47496
2 1 1 8 1 o 1512.8027 1495.8652 92.76 4.38616
3 0 1 4 1 o 736.0627 733.7250 270.00 4.12988
4 1 0 4 1 o 319.1750 340.6488 360.00 4.12075
3 2 0 4 1 o 2475.2415 2242.5688 270.00 3.95578
0 2 1 4 1 o 3943.0684 4077.0103 180.03 3.88201
3 1 1 8 1 o 6622.1006 6734.2812 332.02 3.84659
1 2 1 8 1 o 1086.3583 1029.6400 283.69 3.79381
2 2 1 8 1 o 7666.4961 7770.9019 167.27 3.56142
4 0 1 4 1 o 408.5091 444.5698 89.98 3.52502
1 3 0 4 1 o 121.3891 124.4281 270.00 3.45637
4 2 0 4 1 o 12.8133 12.8133 179.88 3.41489
5 1 0 4 1 o 32.7498 132.9245 90.07 3.39070
4 1 1 8 1 o 1489.2866 1606.9865 180.41 3.34390
2 3 0 4 1 o 79.2047 119.5675 0.04 3.27790
3 2 1 8 1 o 7776.2915 7835.3335 46.11 3.25392
5 0 1 4 1 o 776.6262 777.7797 90.02 3.03494
3 3 0 4 1 o 690.6548 681.1781 270.00 3.03344
0 3 1 4 1 o 1126.4449 1062.2878 90.03 2.99979
6 0 0 2 1 o 1200.8755 1110.7451 0.05 2.98331
5 2 0 4 1 o 1943.0806 1786.1575 90.04 2.96380
1 3 1 8 1 o 4964.0464 4848.1875 51.48 2.95853
4 2 1 8 1 o 639.7804 656.6674 264.05 2.93239
5 1 1 8 1 o 313.7856 308.5521 44.26 2.91703
6 1 0 4 1 o 2887.3560 2692.4644 0.03 2.87110
0 0 2 2 1 o 1681.7341 1666.1421 180.04 2.86106
2 3 1 8 1 o 2030.9061 1843.2395 209.78 2.84428
1 0 2 4 1 o 8.6768 6.4391 359.99 2.82520
4 3 0 4 1 o 1308.1184 1097.5266 0.02 2.76795
0 1 2 4 1 o 77.7388 58.2035 90.04 2.76164
1 1 2 8 1 o 585.4205 613.7014 325.71 2.72935
2 0 2 4 1 o 321.9555 335.5223 180.04 2.72520
3 3 1 8 1 o 2410.5823 2442.5513 100.82 2.68013
6 0 1 4 1 o 48.6298 43.6358 270.10 2.64536
0 4 0 2 1 o 1096.9312 1174.5387 180.03 2.64200
2 1 2 8 1 o 331.0220 338.5912 82.41 2.63887
5 2 1 8 1 o 576.0572 519.7178 102.93 2.63173
1 4 0 4 1 o 47.6865 36.5690 270.08 2.61368
6 2 0 4 1 o 0.4673 0.2601 179.56 2.59785
3 0 2 4 1 o 29.9841 25.9294 179.94 2.57980
6 1 1 8 1 o 291.5532 275.3846 345.62 2.56619
2 4 0 4 1 o 102.9217 99.1140 180.04 2.53390
0 2 2 4 1 o 1479.6094 1493.9156 0.03 2.51593
5 3 0 4 1 o 116.2276 121.2563 270.05 2.51092
3 1 2 8 1 o 1606.6494 1583.7074 145.22 2.50621
4 3 1 8 1 o 42.8730 42.6741 224.68 2.49173
1 2 2 8 1 o 298.1322 296.3227 247.64 2.49144
7 1 0 4 1 o 151.9326 122.4848 90.00 2.48540
2 2 2 8 1 o 4098.3960 4020.4082 291.77 2.42205
3 4 0 4 1 o 1335.5629 1355.0370 90.04 2.41577
4 0 2 4 1 o 510.3264 450.1566 180.02 2.41050
0 4 1 4 1 o 16.6463 18.5668 359.94 2.39867
1 4 1 8 1 o 1930.2731 1710.2119 21.59 2.37742
6 2 1 8 1 o 2040.1271 1837.5884 191.38 2.36548
4 1 2 8 1 o 827.1421 790.5272 4.28 2.35014
7 0 1 4 1 o 1132.2960 1152.0338 90.05 2.33461
3 2 2 8 1 o 269.4706 279.7459 162.80 2.31826
2 4 1 8 1 o 711.3229 747.2577 278.22 2.31690
7 2 0 4 1 o 1759.1201 1695.5582 90.03 2.30176
5 3 1 8 1 o 942.5795 929.8297 308.27 2.29929
7 1 1 8 1 o 2550.1028 2636.2544 146.26 2.27964
6 3 0 4 1 o 1.4281 1.5120 179.95 2.27659
4 4 0 4 1 o 232.9564 253.9232 180.05 2.27508
8 0 0 2 1 o 1135.4844 1285.8877 0.06 2.23748
5 0 2 4 1 o 577.9318 613.5233 0.02 2.23500
3 4 1 8 1 o 533.4266 606.2299 291.37 2.22556
0 3 2 4 1 o 772.9008 942.2510 90.03 2.22085
1 3 2 8 1 o 129.8224 225.7314 49.90 2.20395
4 2 2 8 1 o 435.4448 502.0186 140.06 2.19308
8 1 0 4 1 o 41.4438 51.5154 0.11 2.18896
5 1 2 8 1 o 298.9152 383.5090 37.94 2.18663
2 3 2 8 1 o 81.2147 130.6586 218.60 2.15548
7 2 1 8 1 o 873.8517 882.8562 62.94 2.13546
5 4 0 4 1 o 2157.1965 2221.4148 90.03 2.12579
6 3 1 8 1 o 47.8568 48.3341 191.53 2.11532
4 4 1 8 1 o 157.3705 163.1005 244.75 2.11411
1 5 0 4 1 o 0.0294 0.0294 92.36 2.09902
8 0 1 4 1 o 179.6385 190.3403 90.05 2.08384
3 3 2 8 1 o 430.4570 418.2245 252.22 2.08135
7 3 0 4 1 o 4.3186 11.8550 269.87 2.06938
6 0 2 4 1 o 59.6853 60.2460 359.94 2.06494
8 2 0 4 1 o 513.4291 464.5393 180.03 2.06037
5 2 2 8 1 o 507.1584 477.3315 225.81 2.05844
2 5 0 4 1 o 2114.4133 2048.6580 180.05 2.05702
8 1 1 8 1 o 814.8790 853.1086 44.05 2.04447
6 1 2 8 1 o 541.5382 486.6629 131.10 2.02661
5 4 1 8 1 o 281.0623 295.9781 338.75 1.99272
3 5 0 4 1 o 609.8543 644.6870 90.03 1.99229
4 3 2 8 1 o 20.2137 19.3878 252.87 1.98934
0 5 1 4 1 o 375.0093 344.7600 90.06 1.98267
6 4 0 4 1 o 2293.6755 2177.7852 180.04 1.97789
1 5 1 8 1 o 899.5895 853.9122 310.69 1.97062
9 1 0 4 1 o 625.2271 674.2803 270.04 1.95456
7 3 1 8 1 o 285.2259 268.2260 2.90 1.94603
0 4 2 4 1 o 1814.4054 1706.8130 0.02 1.94100
8 2 1 8 1 o 363.8685 346.6248 153.07 1.93854
2 5 1 8 1 o 260.3402 253.2693 161.15 1.93574
1 4 2 8 1 o 236.0944 207.4822 317.02 1.92969
6 2 2 8 1 o 42.7537 42.2503 123.65 1.92329
4 5 0 4 1 o 93.5771 97.5244 0.05 1.91115
7 0 2 4 1 o 52.0807 44.7523 180.11 1.90659
2 4 2 8 1 o 453.4123 493.5292 345.54 1.89691
1 0 3 4 1 o 560.2070 606.2863 270.07 1.89663
8 3 0 4 1 o 1454.3936 1453.1023 0.02 1.88870
5 3 2 8 1 o 1153.4725 1128.4733 136.97 1.88721
3 5 1 8 1 o 15.2310 15.7768 182.12 1.88151
9 0 1 4 1 o 1404.6069 1362.5038 90.04 1.87863
0 1 3 4 1 o 57.7556 55.3007 90.07 1.87704
7 1 2 8 1 o 674.5881 645.8890 74.93 1.87630
6 4 1 8 1 o 117.9500 106.5926 345.46 1.86936
1 1 3 8 1 o 236.0762 223.1820 6.74 1.86681
2 0 3 4 1 o 490.8964 480.4678 270.04 1.86548
9 2 0 4 1 o 49.6983 51.2089 270.02 1.86138
9 1 1 8 1 o 48.5583 40.0563 85.54 1.84963
3 4 2 8 1 o 21.5757 21.0206 201.04 1.84579
7 4 0 4 1 o 59.7394 56.7525 270.10 1.83743
2 1 3 8 1 o 120.6773 113.2926 185.64 1.83708
5 5 0 4 1 o 992.1492 958.2172 270.03 1.82006
3 0 3 4 1 o 64.7421 52.6989 90.04 1.81680
4 5 1 8 1 o 488.7102 402.8977 308.19 1.81272
0 2 3 4 1 o 190.0611 177.3170 0.01 1.79407
8 3 1 8 1 o 716.5750 667.3978 118.75 1.79353
7 2 2 8 1 o 166.4192 154.9193 257.09 1.79342
3 1 3 8 1 o 613.3745 574.9663 91.50 1.79053
10 0 0 2 1 o 163.1850 154.8463 180.03 1.78998
1 2 3 8 1 o 417.1871 435.5345 18.25 1.78512
6 3 2 8 1 o 2861.1497 2801.4558 12.73 1.78144
4 4 2 8 1 o 3055.6133 2970.3140 354.03 1.78071
9 2 1 8 1 o 528.0624 502.2780 314.93 1.77009
10 1 0 4 1 o 46.1611 49.3595 180.11 1.76485
8 0 2 4 1 o 290.9556 319.7669 180.06 1.76251
0 6 0 2 1 o 427.4707 460.0757 180.07 1.76133
2 2 3 8 1 o 1501.9244 1528.6420 15.14 1.75907
4 0 3 4 1 o 163.4889 165.6037 90.06 1.75463
1 6 0 4 1 o 210.7750 218.3850 270.07 1.75287
7 4 1 8 1 o 350.8716 360.0915 224.66 1.74945
8 1 2 8 1 o 1281.1041 1268.4805 112.12 1.73850
5 5 1 8 1 o 1068.2640 1114.5957 110.13 1.73444
9 3 0 4 1 o 374.2291 375.9719 90.04 1.73190
4 1 3 8 1 o 765.3439 745.7647 255.19 1.73094
2 6 0 4 1 o 9.5917 8.9717 359.90 1.72819
6 5 0 4 1 o 1113.2767 1120.6976 0.06 1.72463
3 2 3 8 1 o 640.8815 608.2123 126.83 1.71808
10 0 1 4 1 o 381.9488 391.2484 90.05 1.70835
8 4 0 4 1 o 5.1198 5.1796 180.05 1.70744
5 4 2 8 1 o 2531.6602 2529.4253 202.33 1.70634
0 5 2 4 1 o 959.9896 896.7213 270.03 1.70002
10 2 0 4 1 o 28.4197 24.0235 180.06 1.69535
1 5 2 8 1 o 455.3045 428.1543 336.57 1.69240
3 6 0 4 1 o 294.4746 296.9881 90.03 1.68927
10 1 1 8 1 o 888.9274 879.6335 61.87 1.68646
0 6 1 4 1 o 160.3404 153.0599 0.08 1.68339
5 0 3 4 1 o 1754.6246 1674.2721 90.03 1.68335
0 3 3 4 1 o 12.8173 12.9906 270.00 1.67728
7 3 2 8 1 o 528.4625 538.6096 281.15 1.67675
1 6 1 8 1 o 268.1206 274.8535 264.16 1.67599
8 2 2 8 1 o 1082.1034 1053.3760 318.74 1.67195
2 5 2 8 1 o 847.0462 832.3160 16.28 1.67016
1 3 3 8 1 o 36.7814 36.2046 112.74 1.66997
4 2 3 8 1 o 266.1373 268.7630 348.04 1.66522
5 1 3 8 1 o 1344.1746 1304.0979 284.82 1.66240
9 3 1 8 1 o 396.0600 374.3681 130.02 1.65764
2 6 1 8 1 o 775.2845 798.1418 332.10 1.65438
6 5 1 8 1 o 304.8421 300.5358 144.04 1.65126
2 3 3 8 1 o 559.8240 520.2185 210.90 1.64858
4 6 0 4 1 o 1406.9901 1544.2186 0.04 1.63895
8 4 1 8 1 o 355.1352 366.2701 227.05 1.63616
3 5 2 8 1 o 173.9715 169.8680 215.72 1.63495
9 0 2 4 1 o 340.6863 321.1176 0.04 1.63306
7 5 0 4 1 o 5.5591 5.7590 269.98 1.62913
6 4 2 8 1 o 2037.4088 2117.2798 55.71 1.62696
10 2 1 8 1 o 16.0757 16.2225 41.78 1.62551
3 6 1 8 1 o 1329.3716 1363.9449 319.23 1.62014
3 3 3 8 1 o 654.7253 608.1313 337.98 1.61470
9 1 2 8 1 o 128.1370 120.7324 359.83 1.61390
11 1 0 4 1 o 9.6068 10.9695 89.98 1.60830
6 0 3 4 1 o 219.9908 251.1497 270.02 1.60700
5 2 3 8 1 o 422.9947 451.8391 208.28 1.60393
10 3 0 4 1 o 14.5233 10.3357 179.96 1.59579
4 5 2 8 1 o 753.6506 705.8807 35.89 1.58920
9 4 0 4 1 o 1851.6163 1727.9626 90.03 1.58897
6 1 3 8 1 o 52.3315 48.6072 51.56 1.58874
5 6 0 4 1 o 74.2486 116.6234 270.08 1.58041
8 3 2 8 1 o 189.9479 228.1381 194.09 1.57622
4 6 1 8 1 o 312.0933 372.2260 335.73 1.57559
4 3 3 8 1 o 123.7518 116.5186 256.56 1.57059
7 5 1 8 1 o 83.7518 154.4532 10.53 1.56686
11 0 1 4 1 o 1.1630 5.8801 269.85 1.56520
9 2 2 8 1 o 300.4998 313.3697 302.08 1.56024
11 2 0 4 1 o 1197.0242 1210.3053 90.04 1.55518
11 1 1 8 1 o 49.8775 47.7121 330.25 1.54831
0 4 3 4 1 o 59.3610 59.8408 359.98 1.54647
7 4 2 8 1 o 262.7455 274.2209 310.46 1.54606
1 4 3 8 1 o 147.7384 136.4066 132.28 1.54073
6 2 3 8 1 o 191.4157 174.8289 63.32 1.53747
10 3 1 8 1 o 468.4174 431.4873 50.31 1.53713
8 5 0 4 1 o 73.9361 69.1647 180.09 1.53647
5 5 2 8 1 o 1047.4507 993.5071 248.31 1.53567
9 4 1 8 1 o 648.6392 629.0947 48.87 1.53103
7 0 3 4 1 o 1196.7867 1146.7538 270.06 1.52890
2 4 3 8 1 o 299.3787 306.8231 59.60 1.52389
5 6 1 8 1 o 83.7645 86.0348 172.59 1.52338
5 3 3 8 1 o 864.8391 874.4313 247.43 1.51885
10 0 2 4 1 o 1133.3859 1187.7058 180.04 1.51747
6 6 0 4 1 o 8.5043 9.0374 0.03 1.51672
7 1 3 8 1 o 386.1410 342.8673 297.16 1.51314
1 7 0 4 1 o 40.4809 33.0494 90.00 1.50437
10 1 2 8 1 o 51.9892 47.0694 85.29 1.50206
11 2 1 8 1 o 573.1323 513.2485 85.42 1.50074
0 6 2 4 1 o 129.5645 114.5142 0.07 1.49989
3 4 3 8 1 o 259.6113 237.9792 53.88 1.49701
1 6 2 8 1 o 293.7394 286.2764 126.31 1.49466
12 0 0 2 1 o 17.4990 15.6112 359.98 1.49165
2 7 0 4 1 o 1082.3081 1206.2179 0.04 1.48868
8 5 1 8 1 o 164.6391 153.4880 125.11 1.48391
10 4 0 4 1 o 406.8623 387.5367 0.04 1.48190
9 3 2 8 1 o 107.8167 103.2356 248.96 1.48159
2 6 2 8 1 o 254.9059 249.9799 61.52 1.47927
11 3 0 4 1 o 114.3093 103.1618 89.98 1.47726
6 5 2 8 1 o 43.3384 38.5699 63.00 1.47704
12 1 0 4 1 o 185.2387 164.6328 180.04 1.47701
7 2 3 8 1 o 7.5416 11.7158 98.86 1.46865
8 4 2 8 1 o 103.9925 103.4612 231.25 1.46619
6 6 1 8 1 o 138.6798 137.8889 339.54 1.46609
3 7 0 4 1 o 84.0078 88.6211 270.02 1.46359
6 3 3 8 1 o 130.5052 138.6508 105.77 1.46205
4 4 3 8 1 o 129.1413 133.1508 36.49 1.46165
0 7 1 4 1 o 155.9823 142.8821 90.03 1.45976
10 2 2 8 1 o 69.7368 63.0510 296.39 1.45852
1 7 1 8 1 o 160.4211 140.4996 9.65 1.45493
3 6 2 8 1 o 249.8646 215.6773 174.34 1.45464
8 0 3 4 1 o 91.3502 61.9729 270.09 1.45154
7 6 0 4 1 o 128.3905 86.5823 270.13 1.45054
9 5 0 4 1 o 316.5220 236.4890 90.08 1.44843
12 0 1 4 1 o 123.6600 121.0302 270.07 1.44342
2 7 1 8 1 o 993.3185 1125.2820 6.42 1.44072
8 1 3 8 1 o 45.4166 42.4681 290.23 1.43803
12 2 0 4 1 o 64.3457 64.6180 0.06 1.43555
10 4 1 8 1 o 14.2601 16.0239 47.52 1.43457
0 0 4 2 1 o 128.9829 110.5525 0.07 1.43053
4 7 0 4 1 o 17.4775 14.9754 180.02 1.43050
11 3 1 8 1 o 384.9544 329.4344 35.43 1.43036
12 1 1 8 1 o 201.8945 172.5739 314.46 1.43014
1 0 4 4 1 o 28.0809 18.8659 0.17 1.42598
4 6 2 8 1 o 14.1175 10.9718 251.89 1.42214
5 4 3 8 1 o 1259.4360 1098.2747 68.37 1.41967
3 7 1 8 1 o 32.4058 30.4604 125.15 1.41794
0 1 4 4 1 o 713.8278 680.3589 90.05 1.41760
0 5 3 4 1 o 211.7805 209.1486 270.04 1.41603
7 5 2 8 1 o 445.9502 442.4462 172.87 1.41571
11 0 2 4 1 o 885.6306 899.9298 0.05 1.41448
1 1 4 8 1 o 107.2080 115.6269 95.37 1.41317
2 0 4 4 1 o 337.6689 381.1399 0.06 1.41260
1 5 3 8 1 o 123.2009 151.4928 85.75 1.41162
7 6 1 8 1 o 483.6289 508.5161 305.25 1.40606
9 5 1 8 1 o 211.3463 216.2695 284.56 1.40415
7 3 3 8 1 o 175.0714 169.3929 119.13 1.40250
11 1 2 8 1 o 244.5771 236.3351 251.44 1.40198
2 1 4 8 1 o 594.3906 651.2679 199.71 1.40015
8 2 3 8 1 o 29.1099 34.1180 85.69 1.39968
2 5 3 8 1 o 10.7594 14.9590 322.78 1.39863
10 3 2 8 1 o 601.3165 612.2534 205.98 1.39366
12 2 1 8 1 o 617.6385 615.2599 207.37 1.39240
3 0 4 4 1 o 195.8671 193.0935 180.01 1.39111
5 7 0 4 1 o 85.5254 84.2662 90.04 1.39108
9 4 2 8 1 o 248.6534 222.9185 338.62 1.38911
4 7 1 8 1 o 22.4227 18.6493 324.47 1.38779
11 4 0 4 1 o 173.6219 151.7338 90.08 1.38554
8 6 0 4 1 o 212.9660 203.4762 180.11 1.38397
5 6 2 8 1 o 1043.5552 1014.8193 35.80 1.38339
0 2 4 4 1 o 32.4340 30.7942 180.10 1.38082
3 1 4 8 1 o 57.8801 55.7226 230.22 1.37921
3 5 3 8 1 o 100.6625 95.6059 79.76 1.37776
1 2 4 8 1 o 84.6576 80.1952 155.82 1.37673
9 0 3 4 1 o 220.9478 209.5353 270.11 1.37663
12 3 0 4 1 o 587.6193 596.3290 0.06 1.37358
6 4 3 8 1 o 111.0685 116.7241 175.88 1.37297
11 2 2 8 1 o 422.5794 438.6124 29.51 1.36637
10 5 0 4 1 o 7.9954 8.3098 180.30 1.36595
13 1 0 4 1 o 149.9459 158.8634 270.03 1.36537
9 1 3 8 1 o 82.5975 88.7820 120.12 1.36509
2 2 4 8 1 o 0.0891 0.0982 44.30 1.36467
4 0 4 4 1 o 443.0630 490.4429 0.05 1.36260
8 5 2 8 1 o 78.1396 57.8723 85.18 1.35363
5 7 1 8 1 o 48.0320 40.2218 238.56 1.35171
4 1 4 8 1 o 11.8050 10.0481 298.66 1.35141
4 5 3 8 1 o 461.6884 414.4883 121.39 1.35005
6 7 0 4 1 o 0.2464 0.2316 181.60 1.34705
11 4 1 8 1 o 371.1698 350.7289 279.43 1.34662
3 2 4 8 1 o 570.8712 552.3034 87.60 1.34527
8 6 1 8 1 o 166.2887 161.0882 45.62 1.34519
8 3 3 8 1 o 110.0358 107.0789 35.43 1.34207
6 6 2 8 1 o 181.2347 174.1615 214.41 1.34006
13 0 1 4 1 o 75.9677 73.3770 90.06 1.33870
12 3 1 8 1 o 347.4633 408.6020 348.13 1.33564
0 7 2 4 1 o 255.1958 305.2726 270.08 1.33522
13 2 0 4 1 o 530.3343 549.5426 90.07 1.33242
9 2 3 8 1 o 114.3424 116.3743 76.19 1.33216
1 7 2 8 1 o 101.1624 99.1979 74.82 1.33152
10 5 1 8 1 o 135.7588 131.3797 244.27 1.32862
5 0 4 4 1 o 1354.5209 1322.1514 180.05 1.32840
13 1 1 8 1 o 19.4043 19.2202 177.93 1.32809
0 3 4 4 1 o 126.7573 136.2598 270.05 1.32541
7 4 3 8 1 o 638.1797 629.6389 75.07 1.32330
12 0 2 4 1 o 0.2462 0.2434 359.46 1.32268
1 3 4 8 1 o 70.1275 69.9354 280.65 1.32179
0 8 0 2 1 o 222.6403 218.9390 0.09 1.32100
2 7 2 8 1 o 194.1507 187.8103 239.43 1.32061
4 2 4 8 1 o 590.0874 541.7635 31.68 1.31943
9 6 0 4 1 o 0.0588 0.0532 269.90 1.31859
5 1 4 8 1 o 42.7885 38.8444 301.09 1.31803
1 8 0 4 1 o 69.5598 63.6150 270.04 1.31742
5 5 3 8 1 o 430.8511 397.8816 20.28 1.31676
10 4 2 8 1 o 371.5950 350.8458 58.74 1.31587
11 3 2 8 1 o 73.9142 74.5025 182.08 1.31261
12 1 2 8 1 o 0.0000 298.3715 356.26 1.31244
6 7 1 8 1 o 0.0000 266.5339 123.64 1.31121
2 3 4 8 1 o 0.0000 865.7108 64.37 1.31111
2 8 0 4 1 o 0.0000 173.9344 0.05 1.30684
10 0 3 4 1 o 0.0000 1.9859 90.30 1.30524
3 7 2 8 1 o 0.0000 164.4303 287.30 1.30300
================================================
FILE: pyxtal/database/cifs/sim-0.vasp
================================================
Li4 P12 W8 O48
1.0
12.565191 0.000000 -8.947955
0.000000 8.755882 0.000000
0.000000 0.000000 8.931767
W Li
8 4
direct
0.109249 0.744985 0.325359 W
0.609249 0.244985 0.325359 W
0.890751 0.744985 0.674641 W
0.390751 0.244985 0.674641 W
0.109249 0.244831 0.825359 W
0.609249 0.744831 0.825359 W
0.890751 0.244831 0.174641 W
0.390751 0.744831 0.174641 W
0.250000 0.244908 0.250000 Li
0.750000 0.744908 0.250000 Li
0.750000 0.244908 0.750000 Li
0.250000 0.744908 0.750000 Li
================================================
FILE: pyxtal/database/cifs/sim-1.vasp
================================================
Li4 W8
1.0
12.565191 0.000000 -8.915579
0.000000 8.755882 0.000000
0.000000 0.000000 8.931767
W Li
8 4
direct
0.109249 0.749923 -0.606861 W
0.609249 0.249923 -0.606861 W
0.890751 0.749923 0.606861 W
0.390751 0.249923 0.606861 W
0.109249 0.250077 0.893139 W
0.609249 0.750077 0.893139 W
0.890751 0.250077 -0.893139 W
0.390751 0.750077 -0.893139 W
0.250000 0.250000 0.750000 Li
0.750000 0.750000 0.750000 Li
0.750000 0.250000 0.250000 Li
0.250000 0.750000 0.250000 Li
================================================
FILE: pyxtal/database/cifs/xxvi.cif
================================================
#======================================================================
# CRYSTAL DATA
#----------------------------------------------------------------------
data_VESTA_phase_1
_chemical_name_common 'C34 H22 Cl2 N2 O2'
_cell_length_a 10.4022(8)
_cell_length_b 11.0302(14)
_cell_length_c 14.179(1)
_cell_angle_alpha 76.829(8)
_cell_angle_beta 73.331(7)
_cell_angle_gamma 63.470(12)
_space_group_name_H-M_alt 'P -1'
_space_group_IT_number 2
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Cl1 1.0 0.42324(8) 0.86294(10) 0.38315(5)
Cl2 1.0 0.19704(11) 1.32826(10) 0.35242(7)
O1 1.0 0.0265(2) 0.8255(2) 0.57289(11)
O2 1.0 0.1949(4) 1.2898(2) 0.07664(16)
N1 1.0 0.1339(2) 0.8332(2) 0.41005(13)
H1 1.0 0.217(2) 0.814(2) 0.3696(17)
N2 1.0 0.1416(2) 1.1655(2) 0.22127(14)
H2 1.0 0.084(3) 1.169(3) 0.2766(14)
C1 1.0 0.0351(2) 0.9550(2) 0.26655(16)
C2 1.0 -0.0864(4) 1.0267(2) 0.21899(17)
C3 1.0 -0.0703(4) 1.0836(4) 0.1183(2)
H3 1.0 0.022200 1.075600 0.081000
C4 1.0 -0.1901(4) 1.1503(4) 0.0756(2)
H4 1.0 -0.177800 1.187100 0.009400
C5 1.0 -0.3299(4) 1.1644(4) 0.1290(4)
H5 1.0 -0.409800 1.209800 0.098400
C6 1.0 -0.3497(4) 1.1121(4) 0.2254(2)
H6 1.0 -0.443500 1.122100 0.260800
C7 1.0 -0.2298(4) 1.0424(2) 0.27299(18)
C8 1.0 -0.2475(4) 0.9871(4) 0.3730(2)
H8 1.0 -0.341100 0.997100 0.409000
C9 1.0 -0.1326(2) 0.9197(2) 0.41863(17)
H9 1.0 -0.147800 0.883800 0.484900
C10 1.0 0.0111(2) 0.9037(2) 0.36536(16)
C11 1.0 0.1373(4) 0.8013(2) 0.50771(16)
C12 1.0 0.2857(4) 0.7272(2) 0.53361(16)
C13 1.0 0.2926(4) 0.6310(4) 0.6174(2)
H13 1.0 0.208000 0.618200 0.651500
C14 1.0 0.4201(4) 0.5551(4) 0.6507(2)
H14 1.0 0.421400 0.490900 0.706200
C15 1.0 0.5453(4) 0.5730(4) 0.6030(2)
H15 1.0 0.632000 0.520900 0.625500
C16 1.0 0.5427(4) 0.6686(4) 0.5213(2)
H16 1.0 0.627300 0.682600 0.489400
C17 1.0 0.4149(4) 0.7438(4) 0.48663(17)
C18 1.0 0.1881(2) 0.9328(2) 0.20988(14)
C19 1.0 0.2866(2) 0.8033(2) 0.17669(14)
C20 1.0 0.2432(4) 0.6940(2) 0.19137(17)
H20 1.0 0.148000 0.705600 0.224400
C21 1.0 0.3402(4) 0.5722(4) 0.1573(2)
H21 1.0 0.309600 0.502100 0.167100
C22 1.0 0.4838(4) 0.5507(4) 0.1082(2)
H22 1.0 0.548900 0.466200 0.087000
C23 1.0 0.5287(4) 0.6526(4) 0.09156(17)
H23 1.0 0.624400 0.638000 0.057500
C24 1.0 0.4330(4) 0.7813(2) 0.12491(16)
C25 1.0 0.4767(4) 0.8895(4) 0.10814(17)
H25 1.0 0.572200 0.876400 0.074800
C26 1.0 0.3826(4) 1.0120(4) 0.13948(17)
H26 1.0 0.414600 1.081600 0.127900
C27 1.0 0.2362(2) 1.0359(2) 0.18968(16)
C28 1.0 0.1326(4) 1.2841(4) 0.1642(2)
C29 1.0 0.0368(4) 1.4124(4) 0.2114(2)
C30 1.0 -0.0710(4) 1.5121(4) 0.1622(4)
H30 1.0 -0.082600 1.495900 0.104200
C31 1.0 -0.1593(4) 1.6336(4) 0.1997(4)
H31 1.0 -0.232400 1.699500 0.167800
C32 1.0 -0.1410(5) 1.6590(4) 0.2841(4)
H32 1.0 -0.202600 1.742000 0.308700
C33 1.0 -0.0353(4) 1.5659(4) 0.3323(4)
H33 1.0 -0.022900 1.584700 0.389000
C34 1.0 0.0545(4) 1.4414(4) 0.2948(2)
#end
================================================
FILE: pyxtal/database/clusters.json
================================================
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"energy": -893.310257879411,
"url": "http://doye.chem.ox.ac.uk/jon/structures/LJ/points/150",
"pointgroup": "C3v"
}
]
================================================
FILE: pyxtal/database/collection.py
================================================
import json
import os.path as op
from pymatgen.core.structure import Molecule
class Collection:
"""Collection of molecular data.
Used for obtaining pymatgen objects from a small database file.
Example of use:
>>> from pyxtal.database.collection import Collection
>>> test=Collection('molecules')
>>> test['H2O']
Molecule Summary
Site: O (0.0000, 0.0000, 0.0000)
Site: H (0.2774, 0.8929, 0.2544)
Site: H (0.6068, -0.2383, -0.7169)
>>> list(test)
['C60', 'H2O', 'CH4', 'NH3', 'benzene', 'naphthalene', 'anthracene', 'tetracene', 'pentacene', 'coumarin', 'resorcinol', 'benzamide', 'aspirin', 'ddt', 'lindane', 'glycine', 'glucose', 'ROY']
Args:
name: the type of collection to get. Defaults to "molecules"
"""
def __init__(self, name="molecules"):
"""Create a collection lazily.
Will read data from json file when needed.
A collection can be iterated over to get the Atoms objects and indexed
with names to get individual members.
Attributes:
name: str
Name of collection.
data: object
Pymetgen molecule object
filename: str
Location of json file.
"""
self.name = name
self._data = {}
self.filename = op.join(op.dirname(__file__), name + ".json")
with open(self.filename) as f:
self.content = json.load(f)
def __getitem__(self, name):
self._read(name)
if len(self._data) == 0:
names = ""
for dct in self.content:
names += dct["name"] + ", "
msg = name + " is not supported\n"
msg += "Available molecules are:\n"
msg += names
raise NameError(msg)
else:
return self._data
def __iter__(self):
for dct in self.content:
yield dct["name"]
def _read(self, name):
if self.name == "molecules":
"""
read the data by name and convert it to pymatgen format
"""
for dct in self.content:
if dct["name"].lower() == name.lower():
pos = dct["xyz"]
symbols = dct["elements"]
self._data = Molecule(symbols, pos)
elif self.name == "clusters":
for dct in self.content:
if dct["name"] == int(name):
self._data = dct
def show_names(self):
names = []
for dct in self.content:
names.append(dct["name"])
print(names)
================================================
FILE: pyxtal/database/element.py
================================================
"""
Module for handling atomic elements.
"""
class Element:
"""
Class for storing and accessing atomic elements.
Args:
input_value: The atomic number, symbol, or name of the element
"""
def __init__(self, input_value):
self.input = input_value
# list with atomic number z, short name, full name, valence,
# mass, valence electrons, covalent radius, vdW radius, metallic radius
self.elements_list = [
(1, "H", "Hydrogen", 1.008, 1.0, 1, 0.31, 1.20, None),
(2, "He", "Helium", 4.0026, 0.5, 2, 0.28, 1.40, None),
(3, "Li", "Lithium", 6.94, 1.0, 1, 1.28, 1.82, 1.52),
(4, "Be", "Beryllium", 9.0122, 2.0, 2, 0.96, 1.53, 1.12),
(5, "B", "Boron", 10.81, 3.0, 3, 0.84, 1.92, None),
(6, "C", "Carbon", 12.011, 4.0, 4, 0.78, 1.70, None),
(7, "N", "Nitrogen", 14.007, 3.0, 5, 0.78, 1.55, None),
(8, "O", "Oxygen", 15.999, 2.0, 6, 0.70, 1.52, None),
(9, "F", "Fluorine", 18.998, 1.0, 7, 0.57, 1.47, None),
(10, "Ne", "Neon", 20.180, 0.5, 8, 0.58, 1.54, None),
(11, "Na", "Sodium", 22.990, 1.0, 1, 1.66, 2.27, 1.86),
(12, "Mg", "Magnesium", 24.305, 2.0, 2, 1.41, 1.73, 1.60),
(13, "Al", "Aluminium", 26.982, 3.0, 3, 1.21, 1.84, 1.43),
(14, "Si", "Silicon", 28.085, 4.0, 4, 1.11, 2.10, None),
(15, "P", "Phosphorus", 30.974, 3.0, 5, 1.07, 1.80, None),
(16, "S", "Sulfur", 32.06, 2.0, 6, 1.25, 1.80, None),
(17, "Cl", "Chlorine", 35.45, 1.0, 7, 1.02, 1.75, None),
(18, "Ar", "Argon", 39.948, 0.5, 8, 1.06, 1.88, None),
(19, "K", "Potassium", 39.098, 1.0, 1, 2.03, 2.75, 2.27),
(20, "Ca", "Calcium", 40.078, 2.0, 2, 1.76, 2.31, 1.97),
(21, "Sc", "Scandium", 44.956, 3.0, 3, 1.70, 2.11, 1.62),
(22, "Ti", "Titanium", 47.867, 4.0, 4, 1.60, 2.00, 1.47),
(23, "V", "Vanadium", 50.942, 4.0, 5, 1.53, 2.00, 1.34),
(24, "Cr", "Chromium", 51.996, 3.0, 6, 1.39, 2.00, 1.28),
(25, "Mn", "Manganese", 54.938, 4.0, 5, 1.39, 2.00, 1.27),
(26, "Fe", "Iron", 55.845, 3.0, 3, 1.32, 2.00, 1.26),
(27, "Co", "Cobalt", 58.933, 3.0, 3, 1.26, 2.00, 1.25),
(28, "Ni", "Nickel", 58.693, 2.0, 3, 1.24, 1.63, 1.24),
(29, "Cu", "Copper", 63.546, 2.0, 2, 1.32, 1.40, 1.28),
(30, "Zn", "Zinc", 65.38, 2.0, 2, 1.22, 1.39, 1.34),
(31, "Ga", "Gallium", 69.723, 3.0, 3, 1.22, 1.87, 1.35),
(32, "Ge", "Germanium", 72.63, 4.0, 4, 1.20, 2.11, None),
(33, "As", "Arsenic", 74.922, 3.0, 5, 1.19, 1.85, None),
(34, "Se", "Selenium", 78.96, 2.0, 6, 1.20, 1.90, None),
(35, "Br", "Bromine", 79.904, 1.0, 7, 1.20, 1.85, None),
(36, "Kr", "Krypton", 83.798, 0.5, 8, 1.16, 2.02, None),
(37, "Rb", "Rubidium", 85.468, 1.0, 1, 2.20, 3.03, 2.48),
(38, "Sr", "Strontium", 87.62, 2.0, 2, 1.95, 2.49, 2.15),
(39, "Y", "Yttrium", 88.906, 3.0, 3, 1.90, 2.00, 1.80),
(40, "Zr", "Zirconium", 91.224, 4.0, 4, 1.75, 2.00, 1.60),
(41, "Nb", "Niobium", 92.906, 5.0, 5, 1.64, 2.00, 1.46),
(42, "Mo", "Molybdenum", 95.95, 4.0, 6, 1.54, 2.00, 1.39),
(43, "Tc", "Technetium", 98.0, 4.0, 5, 1.47, 2.00, 1.36),
(44, "Ru", "Ruthenium", 101.07, 4.0, 3, 1.46, 2.00, 1.34),
(45, "Rh", "Rhodium", 102.91, 4.0, 3, 1.42, 1.63, 1.34),
(46, "Pd", "Palladium", 106.42, 4.0, 3, 1.39, 1.72, 1.37),
(47, "Ag", "Silver", 107.87, 1.0, 2, 1.45, 1.58, 1.44),
(48, "Cd", "Cadmium", 112.41, 2.0, 2, 1.44, 1.93, 1.51),
(49, "In", "Indium", 114.82, 3.0, 3, 1.42, 2.17, 1.67),
(50, "Sn", "Tin", 118.71, 4.0, 4, 1.39, 2.06, None),
(51, "Sb", "Antimony", 121.76, 3.0, 5, 1.39, 2.06, None),
(52, "Te", "Tellurium", 127.60, 2.0, 6, 1.38, 2.06, None),
(53, "I", "Iodine", 126.90, 1.0, 7, 1.39, 1.98, None),
(54, "Xe", "Xenon", 131.29, 0.5, 8, 1.40, 2.16, None),
(55, "Cs", "Caesium", 132.91, 1.0, 1, 2.44, 3.43, 2.65),
(56, "Ba", "Barium", 137.33, 2.0, 2, 2.15, 2.68, 2.22),
(57, "La", "Lanthanum", 138.91, 3.0, 3, 2.07, 2.10, 1.87),
(58, "Ce", "Cerium", 140.12, 4.0, 3, 2.04, 2.10, 1.818),
(59, "Pr", "Praseodymium", 140.91, 3.0, 3, 2.03, 2.10, 1.824),
(60, "Nd", "Neodymium", 144.24, 3.0, 3, 2.01, 2.10, 1.814),
(61, "Pm", "Promethium", 145.0, 3.0, 3, 1.99, 2.10, 1.834),
(62, "Sm", "Samarium", 150.36, 3.0, 3, 1.98, 2.10, 1.804),
(63, "Eu", "Europium", 151.96, 3.0, 3, 1.98, 2.10, 1.804),
(64, "Gd", "Gadolinium", 157.25, 3.0, 3, 1.96, 2.10, 1.804),
(65, "Tb", "Terbium", 158.93, 3.0, 3, 1.94, 2.10, 1.773),
(66, "Dy", "Dysprosium", 162.50, 3.0, 3, 1.92, 2.10, 1.781),
(67, "Ho", "Holmium", 164.93, 3.0, 3, 1.92, 2.10, 1.762),
(68, "Er", "Erbium", 167.26, 3.0, 3, 1.89, 2.10, 1.761),
(69, "Tm", "Thulium", 168.93, 3.0, 3, 1.90, 2.10, 1.759),
(70, "Yb", "Ytterbium", 173.05, 3.0, 3, 1.87, 2.10, 1.76),
(71, "Lu", "Lutetium", 174.97, 3.0, 3, 1.87, 2.10, 1.738),
(72, "Hf", "Hafnium", 178.49, 4.0, 3, 1.75, 2.10, 1.59),
(73, "Ta", "Tantalum", 180.95, 5.0, 3, 1.70, 2.10, 1.46),
(74, "W", "Tungsten", 183.84, 4.0, 3, 1.62, 2.10, 1.39),
(75, "Re", "Rhenium", 186.21, 4.0, 3, 1.51, 2.10, 1.37),
(76, "Os", "Osmium", 190.23, 4.0, 3, 1.44, 2.10, 1.35),
(77, "Ir", "Iridium", 192.22, 4.0, 3, 1.41, 2.10, 1.355),
(78, "Pt", "Platinum", 195.08, 4.0, 3, 1.36, 1.75, 1.385),
(79, "Au", "Gold", 196.97, 1.0, 3, 1.36, 1.66, 1.44),
(80, "Hg", "Mercury", 200.59, 2.0, 3, 1.32, 1.55, 1.51),
(81, "Tl", "Thallium", 204.38, 3.0, 3, 1.45, 1.96, 1.70),
(82, "Pb", "Lead", 207.2, 4.0, 4, 1.46, 2.02, None),
(83, "Bi", "Bismuth", 208.98, 3.0, 5, 1.48, 2.07, None),
(84, "Po", "Polonium", 209.0, 2.0, 6, 1.40, 1.97, None),
(85, "At", "Astatine", 210.0, 1.0, 7, 1.50, 2.02, None),
(86, "Rn", "Radon", 222.0, 0.5, 8, 1.50, 2.20, None),
(87, "Fr", "Francium", 223.0, 1.0, 1, 2.60, 3.48, None),
(88, "Ra", "Radium", 226.0, 2.0, 2, 2.21, 2.83, None),
(89, "Ac", "Actinium", 227.0, 3.0, 3, 2.15, 2.20, None),
(90, "Th", "Thorium", 232.04, 4.0, 3, 2.06, 2.20, 1.79),
(91, "Pa", "Protactinium", 231.04, 4.0, 3, 2.00, 2.20, 1.63),
(92, "U", "Uranium", 238.03, 4.0, 3, 1.96, 2.20, 1.56),
(93, "Np", "Neptunium", 237.0, 4.0, 3, 1.90, 2.20, 1.55),
(94, "Pu", "Plutonium", 244.0, 4.0, 3, 1.87, 2.20, 1.59),
(95, "Am", "Americium", 243.0, 4.0, 3, 1.80, 2.20, 1.73),
(96, "Cm", "Curium", 247.0, 4.0, 3, 1.69, 2.20, 1.74),
(97, "Bk", "Berkelium", 247.0, 4.0, 3, None, None, 1.70),
(98, "Cf", "Californium", 251.0, 4.0, 3, None, None, 1.86),
(99, "Es", "Einsteinium", 252.0, 4.0, 3, None, None, 1.86),
(100, "Fm", "Fermium", 257.0, 4.0, 3, None, None, None),
(101, "Md", "Mendelevium", 258.0, 4.0, 3, None, None, None),
(102, "No", "Nobelium", 259.0, 4.0, 3, None, None, None),
(103, "Lr", "Lawrencium", 262.0, 4.0, 3, None, None, None),
(104, "Rf", "Rutherfordium", 267.0, 4.0, 3, None, None, None),
(105, "Db", "Dubnium", 270.0, 2.0, 3, None, None, None),
]
"""A list of atomic numbers, symbols, names, and other information, up
to atomic number 105"""
# scatter factor
self.sf = [
[0.493, 0.323, 0.140, 0.041, 10.511, 26.126, 3.142, 57.800, 0.003],
[0.873, 0.631, 0.311, 0.178, 9.104, 3.357, 22.928, 0.982, 0.006],
[1.128, 0.751, 0.618, 0.465, 3.955, 1.052, 85.391, 168.261, 0.038],
[1.592, 1.128, 0.539, 0.703, 43.643, 1.862, 103.483, 0.542, 0.038],
[2.055, 1.333, 1.098, 0.707, 23.219, 1.021, 60.350, 0.140, -0.193],
[2.310, 1.020, 1.589, 0.865, 20.844, 10.208, 0.569, 51.651, 0.216],
[12.213, 3.132, 2.013, 1.166, 0.006, 9.893, 28.997, 0.583, -11.529],
[3.049, 2.287, 1.546, 0.867, 13.277, 5.701, 0.324, 32.909, 0.251],
[3.539, 2.641, 1.517, 1.024, 10.283, 4.294, 0.262, 26.148, 0.278],
[3.955, 3.112, 1.455, 1.125, 8.404, 3.426, 0.231, 21.718, 0.352],
[4.763, 3.174, 1.267, 1.113, 3.285, 8.842, 0.314, 129.424, 0.676],
[5.420, 2.174, 1.227, 2.307, 2.828, 79.261, 0.381, 7.194, 0.858],
[6.420, 1.900, 1.594, 1.965, 3.039, 0.743, 31.547, 85.089, 1.115],
[6.292, 3.035, 1.989, 1.541, 2.439, 32.334, 0.678, 81.694, 1.141],
[6.435, 4.179, 1.780, 1.491, 1.907, 27.157, 0.526, 68.164, 1.115],
[6.905, 5.203, 1.438, 1.586, 1.468, 22.215, 0.254, 56.172, 0.867],
[11.460, 7.196, 6.256, 1.645, 0.010, 1.166, 18.519, 47.778, -9.557],
[7.484, 6.772, 0.654, 1.644, 0.907, 14.841, 43.898, 33.393, 1.444],
[8.219, 7.440, 1.052, 0.866, 12.795, 0.775, 213.187, 41.684, 1.423],
[8.627, 7.387, 1.590, 1.021, 10.442, 0.660, 85.748, 178.437, 1.375],
[9.189, 7.368, 1.641, 1.468, 9.021, 0.573, 136.108, 51.353, 1.333],
[9.759, 7.356, 1.699, 1.902, 7.851, 0.500, 35.634, 116.105, 1.281],
[10.297, 7.351, 2.070, 2.057, 6.866, 0.438, 26.894, 102.478, 1.220],
[10.641, 7.354, 3.324, 1.492, 6.104, 0.392, 20.263, 98.740, 1.183],
[11.282, 7.357, 3.019, 2.244, 5.341, 0.343, 17.867, 83.754, 1.090],
[11.769, 7.357, 3.522, 2.305, 4.761, 0.307, 15.354, 76.881, 1.037],
[12.284, 7.341, 4.003, 2.349, 4.279, 0.278, 13.536, 71.169, 1.012],
[12.838, 7.292, 4.444, 2.380, 3.878, 0.257, 12.176, 66.342, 1.034],
[13.338, 7.168, 5.616, 1.673, 3.583, 0.247, 11.397, 64.831, 1.191],
[14.074, 7.032, 5.165, 2.410, 3.266, 0.233, 10.316, 58.710, 1.304],
[15.235, 6.701, 4.359, 2.962, 3.067, 0.241, 10.781, 61.414, 1.719],
[16.082, 6.375, 3.707, 3.683, 2.851, 0.252, 11.447, 54.763, 2.131],
[16.672, 6.070, 3.431, 4.278, 2.635, 0.265, 12.948, 47.797, 2.531],
[17.001, 5.820, 3.973, 4.354, 2.410, 0.273, 15.237, 43.816, 2.841],
[17.179, 5.236, 5.638, 3.985, 2.172, 16.580, 0.261, 41.433, 2.956],
[17.355, 6.729, 5.549, 3.537, 1.938, 16.562, 0.226, 39.397, 2.825],
[17.178, 9.644, 5.140, 1.529, 1.789, 17.315, 0.275, 164.934, 3.487],
[17.566, 9.818, 5.422, 2.669, 1.556, 14.099, 0.166, 132.376, 2.506],
[17.776, 10.295, 5.726, 3.266, 1.403, 12.801, 0.261, 104.354, 1.912],
[17.876, 10.948, 5.417, 3.657, 1.276, 11.916, 0.118, 87.663, 2.069],
[17.614, 12.014, 4.042, 3.533, 1.189, 11.766, 0.205, 69.796, 3.756],
[3.703, 17.236, 12.888, 3.743, 0.277, 1.096, 11.004, 61.658, 4.387],
[19.130, 11.095, 4.649, 2.713, 0.864, 8.145, 21.571, 86.847, 5.404],
[19.267, 12.918, 4.863, 1.568, 0.809, 8.435, 24.800, 94.293, 5.379],
[19.296, 14.350, 4.734, 1.289, 0.752, 8.218, 25.875, 98.606, 5.328],
[19.332, 15.502, 5.295, 0.606, 0.699, 7.989, 25.205, 76.899, 5.266],
[19.281, 16.688, 4.805, 1.046, 0.645, 7.473, 24.660, 99.816, 5.179],
[19.221, 17.644, 4.461, 1.603, 0.595, 6.909, 24.701, 87.482, 5.069],
[19.162, 18.560, 4.295, 2.040, 0.548, 6.378, 25.850, 92.803, 4.939],
[19.189, 19.101, 4.458, 2.466, 5.830, 0.503, 26.891, 83.957, 4.782],
[19.642, 19.045, 5.037, 2.683, 5.303, 0.461, 27.907, 75.283, 4.591],
[19.964, 19.014, 6.145, 2.524, 4.817, 0.421, 28.528, 70.840, 4.352],
[20.147, 18.995, 7.514, 2.273, 4.347, 0.381, 27.766, 66.878, 4.071],
[20.293, 19.030, 8.977, 1.990, 3.928, 0.344, 26.466, 64.266, 3.712],
[20.389, 19.106, 10.662, 1.495, 3.569, 0.311, 24.388, 213.904, 3.335],
[20.336, 19.297, 10.888, 2.696, 3.216, 0.276, 20.207, 167.202, 2.773],
[20.578, 19.599, 11.373, 3.287, 2.948, 0.244, 18.773, 133.124, 2.147],
[21.167, 19.770, 11.851, 3.330, 2.812, 0.227, 17.608, 127.113, 1.863],
[22.044, 19.670, 12.386, 2.824, 2.774, 0.222, 16.767, 143.644, 2.058],
[22.684, 19.685, 12.774, 2.851, 2.662, 0.211, 15.885, 137.903, 1.985],
[23.340, 19.610, 13.123, 2.875, 2.563, 0.202, 15.101, 132.721, 2.029],
[24.004, 19.426, 13.440, 2.896, 2.473, 0.196, 14.400, 128.007, 2.210],
[24.627, 19.089, 13.760, 2.293, 2.388, 0.194, 13.755, 123.174, 2.575],
[25.071, 19.080, 13.852, 3.545, 2.253, 0.182, 12.933, 101.398, 2.420],
[25.898, 18.219, 14.317, 2.954, 2.243, 0.196, 12.665, 115.362, 3.583],
[26.507, 17.638, 14.560, 2.966, 2.180, 0.202, 12.190, 111.874, 4.297],
[26.905, 17.294, 14.558, 3.638, 2.071, 0.198, 11.441, 92.657, 4.568],
[27.656, 16.428, 14.978, 2.982, 2.074, 0.224, 11.360, 105.703, 5.920],
[28.182, 15.885, 15.154, 2.987, 2.029, 0.239, 10.998, 102.961, 6.756],
[28.664, 15.434, 15.309, 2.990, 1.989, 0.257, 10.665, 100.417, 7.567],
[28.948, 15.221, 15.100, 3.716, 1.902, 9.985, 0.261, 84.330, 7.976],
[29.144, 15.173, 14.759, 4.300, 1.833, 9.600, 0.275, 72.029, 8.582],
[29.202, 15.229, 14.514, 4.765, 1.773, 9.370, 0.296, 63.364, 9.244],
[0.000, 0.000, 0.000, 0.000, 1.722, 9.231, 0.323, 57.725, 9.858],
[28.762, 15.719, 14.556, 5.442, 1.672, 9.092, 0.350, 52.086, 10.472],
[28.189, 16.155, 14.931, 5.676, 1.629, 8.979, 0.383, 48.165, 11.000],
[27.305, 16.730, 15.611, 5.834, 1.593, 8.866, 0.418, 45.001, 11.472],
[27.006, 17.764, 15.713, 5.784, 1.513, 8.812, 0.425, 38.610, 11.688],
[16.882, 18.591, 25.558, 5.860, 0.461, 8.622, 1.483, 36.396, 12.066],
[20.681, 19.042, 21.657, 5.968, 0.545, 8.448, 1.573, 38.325, 12.609],
[27.545, 19.158, 15.538, 5.526, 0.655, 8.708, 1.963, 45.815, 13.175],
[31.062, 13.064, 18.442, 5.970, 0.690, 2.358, 8.618, 47.258, 13.412],
[33.369, 12.951, 16.588, 6.469, 0.704, 2.924, 8.794, 48.009, 13.578],
[0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000],
[0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000],
[0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000],
[0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000],
[0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000, 0.000],
[35.660, 23.103, 12.598, 4.087, 0.589, 3.652, 18.599, 117.020, 13.527],
[35.564, 23.422, 12.747, 4.807, 0.563, 3.462, 17.831, 99.172, 13.431],
[35.885, 23.295, 14.189, 4.173, 0.548, 3.415, 16.924, 105.251, 13.429],
[0.000, 0.000, 0.000, 0.000, 0.530, 3.335, 16.143, 101.371, 13.393],
[36.187, 23.596, 15.640, 4.186, 0.512, 3.254, 15.362, 97.491, 13.357],
[36.526, 23.808, 16.771, 3.479, 0.499, 3.264, 14.946, 105.980, 13.381],
]
"""A list of scatter factors for the elements"""
self.z = None
self.short_name = None
self.long_name = None
self.mass = None
self.valence = None
self.valence_electrons = None
self.covalent_radius = None
self.vdw_radius = None
self.metallic_radius = None
pos = None
try:
int(self.input)
self.z = self.input
for i, el in enumerate(self.elements_list):
if el[0] == self.z:
pos = i
self.short_name = el[1]
self.long_name = el[2]
break
except ValueError:
self.short_name = self.input
for i, el in enumerate(self.elements_list):
if el[1] == self.short_name:
pos = i
self.z = el[0]
self.long_name = el[2]
break
if not self.z:
self.short_name = None
self.long_name = self.input
for i, el in enumerate(self.elements_list):
if el[2] == self.long_name:
pos = i
self.z = el[0]
self.short_name = el[1]
break
if not self.z:
self.long_name = None
if pos is not None:
self.mass = self.elements_list[pos][3]
self.valence = self.elements_list[pos][4]
self.valence_electrons = self.elements_list[pos][5]
self.covalent_radius = self.elements_list[pos][6]
self.vdw_radius = self.elements_list[pos][7]
self.metallic_radius = self.elements_list[pos][8]
if pos < len(self.sf):
self.scatter = self.sf[pos]
def get_all(self, pos):
"""
Return all [pos] elements in the full element list
Args:
pos: the index of the elements to retrieve
Returns:
a list containing only the [pos] elements of self.elements_list
"""
els = []
for el in self.elements_list:
els.append(el[pos])
return els
def get_sf(self, pos):
"""
Get the scattering factor for an element.
Args:
pos: the atomic number of the element
Returns:
the scattering factor of the element
"""
els = []
for el in self.sf:
els.append(el[pos])
return els
def all_z(self):
return self.get_all(0)
def all_short_names(self):
return self.get_all(1)
def all_long_names(self):
return self.get_all(2)
def all_masses(self):
return self.get_all(3)
def all_valences(self):
return self.get_all(4)
def all_valence_electrons(self):
return self.get_all(5)
def all_covalent_radii(self):
return self.get_all(6)
def all_vdw_radii(self):
return self.get_all(7)
def all_metallic_radii(self):
return self.get_all(8)
def get_sf(self):
return self.get_sf()
def number_from_specie(specie):
if type(specie) == int or type(specie) == float:
if specie <
{% endif %}
{{ field(class="form-control")|safe }}
{% if field.errors %}
{% for error in field.errors %}
{% endmacro %}
{% macro structure(num) %}
{{ error }}
{% endfor %} {% else %}{{ field.description }}
{% endif %}
{% if progress %}
{% endif %}
{% with messages = get_flashed_messages(with_categories=true) %}
{% if messages %}
{% for category, message in messages %}
{% endblock %}
================================================
FILE: flask/app/templates/comparison.html
================================================
{% extends "base.html" %}
{% import 'bootstrap/wtf.html' as wtf %}
{% from "_formhelpers.html" import render_field, structure %}
{% block app_content %}
{% if 'success alert-dismissible' == category
or 'danger alert-dismissible' == category
or 'warning alert-dismissible' == category %}
{% endif %}
{{ message }}
{% endfor %}
{% endif %}
{% endwith %}
{# application content needs to be provided in the app_content block #}
{% block app_content %}{% endblock %}
Comparison
{% if plot %}
{{ plot|safe }}
{% endif %}
{% if jsmol %}
{{ structure(2) }}
{% endif %}
 }}){kind=logo}
Individual
{% if plot %}
{{ plot|safe }}
{% endif %}
{{ form.method(class="form-control") }}
{{ form.method.description }}
{{ form.fwhm(class="form-control") }}
{{ form.fwhm.description }}
{{ form.u(class="form-control", style="display: none;") }}
{{ form.v(class="form-control", style="display: none;") }}
{{ form.w(class="form-control", style="display: none;") }}
{{ form.a(class="form-control", style="display: none;") }}
{{ form.eta_h(class="form-control", style="display: none;") }}
{{ form.eta_l(class="form-control", style="display: none;") }}
$('#fwhm-label').show();
$('#fwhm').show();
$('#fwhm-help').show();
$('#u-label').hide();
$('#u').hide();
$('#u-help').hide();
$('#v-label').hide();
$('#v').hide();
$('#v-help').hide();
$('#w-label').hide();
$('#w').hide();
$('#w-help').hide();
$('#a-label').hide();
$('#a').hide();
$('#a-help').hide();
$('#eta_h-label').hide();
$('#eta_h').hide();
$('#eta_h-help').hide();
$('#eta_l-label').hide();
$('#eta_l').hide();
$('#eta_l-help').hide();
$('#fwhm-label').hide();
$('#fwhm').hide();
$('#fwhm-help').hide();
$('#u-label').show();
$('#u').show();
$('#u-help').show();
$('#v-label').show();
$('#v').show();
$('#v-help').show();
$('#w-label').show();
$('#w').show();
$('#w-help').show();
$('#a-label').show();
$('#a').show();
$('#a-help').show();
$('#eta_h-label').show();
$('#eta_h').show();
$('#eta_h-help').show();
$('#eta_l-label').show();
$('#eta_l').show();
$('#eta_l-help').show();
var Info = {
width: 550,
height: 400,
debug: false,
color: "0xFFFFFF",
addSelectionOptions: false,
use: "HTML5",
j2sPath: "/static/jsmol/j2s",
readyFunction: jmol_isReady,
disableJ2SLoadMonitor: true,
disableInitialConsole: true,
allowJavaScript: false
};
================================================
FILE: flask/config.py
================================================
import os
class Config:
SECRET_KEY = os.environ.get("SECRET_KEY")
MAIL_SERVER = os.environ.get("MAIL_SERVER")
MAIL_PORT = int(os.environ.get("MAIL_PORT") or 25)
MAIL_USE_TLS = os.environ.get("MAIL_USE_TLS") is not None
MAIL_USERNAME = os.environ.get("MAIL_USERNAME")
MAIL_PASSWORD = os.environ.get("MAIL_PASSWORD")
ADMINS = ["vxrd.info@gmail.com"]
================================================
FILE: flask/instance/uploads/C1-POSCAR
================================================
Al4 Si4 O18
1.0
4.982933 0.000000 -1.322318
-0.041668 8.940766 -0.265359
0.000000 0.000000 7.404800
Al Si O
4 4 18
direct
0.297100 0.495700 0.472100 Al
0.797100 0.995700 0.472100 Al
0.792600 0.330000 0.469900 Al
0.292600 0.830000 0.469900 Al
0.994200 0.339300 0.090900 Si
0.494200 0.839300 0.090900 Si
0.506400 0.166500 0.091300 Si
0.006400 0.666500 0.091300 Si
0.050100 0.353900 0.317000 O
0.550100 0.853900 0.317000 O
0.121400 0.660400 0.317500 O
0.621400 0.160400 0.317500 O
0.000000 0.500000 0.000000 O
0.500000 0.000000 0.000000 O
0.208500 0.230500 0.024700 O
0.708500 0.730500 0.024700 O
0.201200 0.765700 0.003200 O
0.701200 0.265700 0.003200 O
0.051000 0.969800 0.322000 O
0.551000 0.469800 0.322000 O
0.964900 0.166500 0.605100 O
0.464900 0.666500 0.605100 O
0.034800 0.476900 0.608000 O
0.534800 0.976900 0.608000 O
0.033400 0.857000 0.609400 O
0.533400 0.357000 0.609400 O
================================================
FILE: flask/instance/uploads/NaCl-POSCAR
================================================
Na4 Cl4
1.0
5.691694 0.000000 0.000000
0.000000 5.691694 0.000000
0.000000 0.000000 5.691694
Na Cl
4 4
direct
0.000000 0.000000 0.000000 Na
0.000000 0.500000 0.500000 Na
0.500000 0.000000 0.500000 Na
0.500000 0.500000 0.000000 Na
0.000000 0.500000 0.000000 Cl
0.000000 0.000000 0.500000 Cl
0.500000 0.500000 0.500000 Cl
0.500000 0.000000 0.000000 Cl
================================================
FILE: flask/instance/uploads/NaCl.cif
================================================
#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/1/00/00/1000041.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1000041
loop_
_publ_author_name
'Abrahams, S C'
'Bernstein, J L'
_publ_section_title
;
Accuracy of an automatic diffractometer. measurement of the sodium
chloride structure factors
;
_journal_coden_ASTM ACCRA9
_journal_name_full 'Acta Crystallographica (1,1948-23,1967)'
_journal_page_first 926
_journal_page_last 932
_journal_paper_doi 10.1107/S0365110X65002244
_journal_volume 18
_journal_year 1965
_chemical_formula_structural 'Na Cl'
_chemical_formula_sum 'Cl Na'
_chemical_name_systematic 'Sodium chloride'
_space_group_IT_number 225
_symmetry_cell_setting cubic
_symmetry_Int_Tables_number 225
_symmetry_space_group_name_Hall '-F 4 2 3'
_symmetry_space_group_name_H-M 'F m -3 m'
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 5.64167
_cell_length_b 5.64167
_cell_length_c 5.64167
_cell_volume 177.5
_refine_ls_R_factor_all 0.022
_cod_database_code 1000041
loop_
_symmetry_equiv_pos_as_xyz
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x,1/2+y,1/2-z
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1/2+y,1/2+z,-x
z,1/2+x,1/2-y
1/2+z,x,1/2-y
1/2+z,1/2+x,-y
x,1/2+z,1/2-y
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1/2+x,1/2+z,-y
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1/2+y,x,1/2-z
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loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_attached_hydrogens
_atom_site_calc_flag
Na1 Na1+ 4 a 0. 0. 0. 1. 0 d
Cl1 Cl1- 4 b 0.5 0.5 0.5 1. 0 d
loop_
_atom_type_symbol
_atom_type_oxidation_number
Na1+ 1.000
Cl1- -1.000
================================================
FILE: flask/instance/uploads/R3c-POSCAR
================================================
Fe2 O6
1.0
4.463163 0.000000 3.092746
1.619599 4.158933 3.092746
0.000000 0.000000 5.430000
Fe O
2 6
direct
0.105000 0.105000 0.105000 Fe
0.605000 0.605000 0.605000 Fe
0.292000 0.708000 0.000000 O
0.792000 0.500000 0.208000 O
0.000000 0.292000 0.708000 O
0.208000 0.792000 0.500000 O
0.708000 0.000000 0.292000 O
0.500000 0.208000 0.792000 O
================================================
FILE: flask/instance/uploads/fail_test.txt
================================================
================================================
FILE: flask/requirements.txt
================================================
click==7.1.2
Flask==3.1.3
Flask-Bootstrap==3.3.7.1
Flask-Uploads==0.2.1
Flask-WTF==0.15.1
itsdangerous==1.1.0
Jinja2==3.1.6
MarkupSafe==2.0.1
python-dotenv==0.17.1
visitor==0.1.3
Werkzeug==3.1.6
WTForms==2.2.1
================================================
FILE: flask/vxrd.py
================================================
from app import app
================================================
FILE: images/Logo license.txt
================================================
This logo design created by Dee-y (https://github.com/dee-y) is licensed under a Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/)
================================================
FILE: pyproject.toml
================================================
[tool.mypy]
no_implicit_optional = false
[tool.ruff]
target-version = "py39"
line-length = 120
include = ["**/pyproject.toml", "*.ipynb", "*.py", "*.pyi"]
lint.select = [
"C4", # flake8-comprehensions
"E", # pycodestyle error
"F", # pyflakes
"FA", # flake8-future-annotations
"FLY", # flynt
"I", # isort
"ICN", # flake8-import-conventions
"ISC", # flake8-implicit-str-concat
"PD", # pandas-vet
"PERF", # perflint
"PIE", # flake8-pie
"PL", # pylint
"PT", # flake8-pytest-style
"PYI", # flakes8-pyi
"Q", # flake8-quotes
"RET", # flake8-return
"RSE", # flake8-raise
"RUF", # Ruff-specific rules
"SIM", # flake8-simplify
"SLOT", # flake8-slots
"TCH", # flake8-type-checking
"TID", # tidy imports
"TID", # flake8-tidy-imports
"UP", # pyupgrade
"W", # pycodestyle warning
"YTT", # flake8-2020
]
lint.ignore = [
"C408", # Unnecessary dict call - rewrite as a literal
"E731", # Do not assign a lambda expression, use a def
"PD901", # pandas-df-variable-name
"PLR", # pylint refactor
"PT006", # pytest-parametrize-names-wrong-type
"E741", # ambiguous variable name -- turn off due to miller indices h, k, l
"E722", # do not use bare 'except' -- should be fixed but too much tech debt to fix now
"RET505", # Unnecessary else after return
"SIM300", # Yoda conditions are not allowed
"PLW2901", # loop variable is overwritten
]
lint.pydocstyle.convention = "google"
lint.isort.known-third-party = ["wandb"]
================================================
FILE: pyxtal/XRD.py
================================================
"""
Module for XRD simulation
"""
import collections
import importlib.resources
import os
import numpy as np
from monty.serialization import loadfn
from scipy.interpolate import interp1d
from scipy.special import erf, wofz
from pyxtal.database.element import Element
with importlib.resources.as_file(
importlib.resources.files("pyxtal") / "database" / "atomic_scattering_params.json"
) as path:
ATOMIC_SCATTERING_PARAMS = loadfn(path)
class XRD:
"""
A class to compute the powder XRD.
Args:
crystal: ase atoms object
wavelength (float): wavelength of the X-ray in Angstrom (default: 1.54184)
thetas (list): list of 2theta angles in degrees (default: [0, 180])
res (float): resolution of the XRD in degrees (default: 0.01)
per_N (int): number of hkl per process (default: 30000)
ncpu: int, number of cpu to use (default: 1)
preferred_orientation: boolean, whether to use preferred orientation
march_parameter: float, the march parameter for preferred orientation
TWO_THETA_TOL: tolerance to find repeating angles
SCALED_INTENSITY_TOL: threshold for intensities
"""
def __init__(
self,
crystal,
wavelength=1.54184,
thetas=[0, 180],
res=0.01,
per_N=30000,
ncpu=1,
filename=None,
preferred_orientation=False,
march_parameter=None,
TWO_THETA_TOL=1e-5,
SCALED_INTENSITY_TOL=1e-5,
):
self.res = np.radians(res)
if filename is None:
self.wavelength = wavelength
self.min2theta = np.radians(thetas[0])
self.max2theta = np.radians(thetas[1])
self.per_N = per_N
self.ncpu = ncpu
self.name = crystal.get_chemical_formula()
self.preferred_orientation = preferred_orientation
self.debye_waller_factor = 1.0 # default no debye waller factor
self.march_parameter = march_parameter
self.SCALED_INTENSITY_TOL = SCALED_INTENSITY_TOL
self.TWO_THETA_TOL = TWO_THETA_TOL
self.all_dhkl(crystal)
self.skip_hkl = self.intensity(crystal)
self.pxrdf()
else:
self.load(filename)
def save(self, filename):
"""
savetxt file
"""
header = f"wavelength/thetas {self.wavelength:12.6f} {np.degrees(self.min2theta):6.2f} {np.degrees(self.max2theta):6.2f}"
np.savetxt(filename, self.pxrd, header=header)
def load(self, filename):
"""
Load the pxrd from txt file
"""
fp = open(filename)
tmp = fp.readline()
res = tmp.split()[2:]
self.wavelength = float(res[0])
self.min2theta = np.radians(float(res[1]))
self.max2theta = np.radians(float(res[2]))
pxrd = np.loadtxt(filename)
self.theta2 = pxrd[:, 0]
self.d_hkls = pxrd[:, 1]
self.xrd_intensity = pxrd[:, -1]
hkl_labels = []
for i in range(len(pxrd)):
h, k, l = int(pxrd[i, 2]), int(pxrd[i, 3]), int(pxrd[i, 4])
hkl_labels.append([{"hkl": (h, k, l), "multiplicity": 1}])
self.hkl_labels = hkl_labels
self.pxrd = pxrd
self.name = filename
def __str__(self):
return self.by_hkl()
def __repr__(self):
return str(self)
def by_hkl(self, hkl=None, N_max=None):
"""
d for any give abitray [h,k,l] index
"""
s = ""
if hkl is None:
id1 = self.hkl_labels
seqs = range(len(id1))
if N_max is not None:
seqs = range(min(N_max, len(id1)))
else:
seqs = None
for id, label in enumerate(self.hkl_labels):
hkl0 = list(label[0]["hkl"]) # label['multiplicity']
if hkl == hkl0:
seqs = [id]
if seqs is not None:
s += " 2theta d_hkl hkl Intensity Multi\n"
for i in seqs:
s += f"{self.theta2[i]:8.3f} {self.d_hkls[i]:8.3f} "
s += "[{:2d} {:2d} {:2d}]".format(*self.hkl_labels[i][0]["hkl"])
s += f" {100 * self.xrd_intensity[i] / max(self.xrd_intensity):8.2f} "
s += "{:8d}\n".format(self.hkl_labels[i][0]["multiplicity"])
else:
s += "This hkl is not in the given 2theta range"
return s
def all_dhkl(self, crystal):
"""
3x3 representation -> 1x6 (a, b, c, alpha, beta, gamma)
"""
rec_matrix = crystal.cell.reciprocal()
eps = 1e-8 # small value to avoid division by zero
d_max = self.wavelength / (np.sin(self.min2theta / 2) + eps) / 2
d_min = self.wavelength / (np.sin(self.max2theta / 2) + eps) / 2
# This block is to find the shortest d_hkl
hkl_index = create_index() # 2, 2, 2)
hkl_max = np.array([1, 1, 1])
for index in hkl_index:
d = np.linalg.norm(np.dot(index, rec_matrix))
multiple = int(np.ceil(1 / d / d_min))
index *= multiple
for i in range(len(hkl_max)):
if hkl_max[i] < index[i]:
hkl_max[i] = index[i]
h1, k1, l1 = hkl_max
h = np.arange(-h1, h1 + 1)
k = np.arange(-k1, k1 + 1)
l = np.arange(-l1, l1 + 1)
hkl = np.array(np.meshgrid(h, k, l)).transpose()
hkl_list = np.reshape(hkl, [len(h) * len(k) * len(l), 3])
hkl_list = hkl_list[np.where(hkl_list.any(axis=1))[0]]
d_hkl = 1 / np.linalg.norm(np.dot(hkl_list, rec_matrix), axis=1)
shortlist = np.where((d_hkl >= d_min) & (d_hkl < d_max))[0]
d_hkl = d_hkl[shortlist]
hkl_list = hkl_list[shortlist]
sintheta = self.wavelength / 2 / d_hkl
self.theta = np.arcsin(sintheta)#; print(self.theta[0:5000:])#; import sys; sys.exit()
self.hkl_list = np.array(hkl_list, dtype=int)#; print(self.hkl_list[0:5000:]); import sys; sys.exit()
self.d_hkl = d_hkl
def intensity(self, crystal):
"""
This function calculates all that is necessary to find the intensities.
This scheme is similar to pymatgen
If the number of hkl is significanly large, will automtically switch to
the fast mode in which we only calculate the intensity and do not care
the exact hkl families
Args:
"""
# obtain scattering parameters, atomic numbers, and occus
# print("total number of hkl lists", len(self.hkl_list))
# print("total number of coords:", len(crystal.get_scaled_positions()))
# from time import time
# t0 = time()
N_atom, N_hkls = len(crystal), len(self.hkl_list)
# Make sure the code don't split into too many cycles
if self.per_N < N_atom:
self.per_N = N_atom
coeffs = np.zeros([N_atom, 4, 2])
zs = np.zeros([N_atom, 1], dtype=int)
for i, elem in enumerate(crystal.get_chemical_symbols()):
if elem == "D":
elem = "H"
coeffs[i, :, :] = ATOMIC_SCATTERING_PARAMS[elem]
zs[i] = Element(elem).z
# A heavy calculation, Partition it to prevent the memory issue
#s2s = self.d_hkl**2 #(np.sin(self.theta) / self.wavelength) ** 2 # M
s2s = 1 / (4 * self.d_hkl ** 2) # M
hkl_per_proc = int(self.per_N / N_atom)
N_cycle = int(np.ceil(N_hkls / hkl_per_proc))
positions = crystal.get_scaled_positions()
if self.ncpu == 1:
N_cycles = range(N_cycle)
Is = get_all_intensity(N_cycles, N_atom, self.per_N, positions, self.hkl_list, s2s, coeffs, zs)
else:
import multiprocessing as mp
queue = mp.Queue()
cycle_per_cpu = int(np.ceil(N_cycle / self.ncpu))
processes = []
for cpu in range(self.ncpu):
N1 = cpu * cycle_per_cpu
Start = N1 * hkl_per_proc
if cpu + 1 == self.ncpu:
N2 = N_cycle
End = N_hkls
else:
N2 = (cpu + 1) * cycle_per_cpu
End = N2 * hkl_per_proc
cycles = range(N1, N2)
p = mp.Process(
target=get_all_intensity_par,
args=(cpu, queue, cycles, Start, End,
hkl_per_proc, positions,
self.hkl_list[Start:End],
s2s[Start:End],
coeffs, zs))
p.start()
processes.append(p)
unsorted_result = [queue.get() for p in processes]
for p in processes:
p.join()
# collect results
Is = np.zeros([N_hkls])
for t in unsorted_result:
Is[t[1] : t[2]] += t[3]
# Lorentz polarization factor
lfs = (1 + np.cos(2 * self.theta) ** 2) / (np.sin(self.theta) ** 2 * np.cos(self.theta))
# Preferred orientation factor
if self.preferred_orientation is not False:
G = self.march_parameter
pos = ((G * np.cos(self.theta)) ** 2 + 1 / G * np.sin(self.theta) ** 2) ** (-3 / 2)
else:
pos = np.ones(N_hkls)
# Group the peaks by theta values
_two_thetas = np.degrees(2 * self.theta)
self.peaks = {}
N = int((self.max2theta - self.min2theta) / self.res)
if len(self.hkl_list) > N:
skip_hkl = True
refs = np.degrees(np.linspace(self.min2theta, self.max2theta, N + 1))
dtol = np.degrees(self.res / 2)
for ref_theta in refs:
ids = np.where(np.abs(_two_thetas - ref_theta) < dtol)[0]
if len(ids) > 0:
intensity = np.sum(Is[ids] * lfs[ids] * pos[ids])
self.peaks[ref_theta] = [
intensity,
self.hkl_list[ids],
self.d_hkl[ids[0]],
]
else:
skip_hkl = False
two_thetas = []
for id in range(len(self.hkl_list)):
hkl, d_hkl = self.hkl_list[id], self.d_hkl[id]
# find where the scattered angles are equal
ind = np.where(np.abs(np.subtract(two_thetas, _two_thetas[id])) < self.TWO_THETA_TOL)
if len(ind[0]) > 0:
# append intensity, hkl plane, and thetas to lists
self.peaks[two_thetas[ind[0][0]]][0] += Is[id] * lfs[id] * pos[id]
self.peaks[two_thetas[ind[0][0]]][1].append(tuple(hkl))
else:
self.peaks[_two_thetas[id]] = [
Is[id] * lfs[id] * pos[id],
[tuple(hkl)],
d_hkl,
]
two_thetas.append(_two_thetas[id])
# obtain important intensities (defined by SCALED_INTENSITY_TOL)
# and corresponding 2*theta, hkl plane + multiplicity, and d_hkl
max_intensity = max([v[0] for v in self.peaks.values()])
x = []
y = []
hkls = []
d_hkls = []
count = 0
for k in sorted(self.peaks.keys()):
count += 1
v = self.peaks[k]
#if skip_hkl:
# fam = {}
# fam[tuple(v[1][0])] = len(v[1])
#else:
fam = self.get_unique_families(v[1])#; print(v[1], fam)
if v[0] / max_intensity * 100 > self.SCALED_INTENSITY_TOL:
# print(k, v[0]/max_intensity)
x.append(k)
y.append(v[0])
hkls.append([{"hkl": hkl, "multiplicity": mult} for hkl, mult in fam.items()])
d_hkls.append(v[2])
self.theta2 = x
self.xrd_intensity = y
self.hkl_labels = hkls
self.d_hkls = d_hkls
return skip_hkl
def pxrdf(self):
"""
Group the equivalent hkl planes together by 2\theta angle
N*6 arrays, Angle, d_hkl, h, k, l, intensity
"""
rank = range(len(self.theta2)) # np.argsort(self.theta2)
PL = []
last = 0
for i in rank:
if self.xrd_intensity[i] > 0.01:
angle = self.theta2[i]
if abs(angle - last) < 1e-4:
PL[-1][-1] += self.xrd_intensity[i]
else:
PL.append(
[
angle,
self.d_hkls[i],
self.hkl_labels[i][0]["hkl"][0],
self.hkl_labels[i][0]["hkl"][1],
self.hkl_labels[i][0]["hkl"][2],
self.xrd_intensity[i],
]
)
last = angle
PL = np.array(PL)
PL[:, -1] = PL[:, -1] / max(PL[:, -1])
self.pxrd = PL
def get_unique_families(self, hkls, verbose=False):
"""
Returns unique families of Miller indices. Families must be permutations
of each other.
Args:
hkls ([h, k, l]): List of Miller indices.
verbose (bool): Whether or not to print out information on families.
Returns:
{hkl: multiplicity}: A dict with unique hkl and multiplicity.
"""
unique = collections.defaultdict(list)
for hkl in hkls:
hkl_tuple = tuple(hkl)
key = tuple(sorted(abs(int(i)) for i in hkl_tuple))
unique[key].append(hkl_tuple)
pretty_unique = {}
for v in unique.values():
pretty_unique[sorted(v)[-1]] = len(v)
return pretty_unique
@staticmethod
def draw_hkl(hkl):
"""
turn negative numbers in hkl to overbar
"""
hkl_str = []
for i in hkl:
if i < 0:
label = str(int(-i))
label = r"$\bar{" + label + "}$"
hkl_str.append(str(label))
else:
hkl_str.append(str(int(i)))
return hkl_str
def plot_pxrd(
self,
filename=None,
profile=None,
minimum_I=0.01,
show_hkl=True,
fontsize=None,
figsize=(20, 10),
res=0.02,
fwhm=0.1,
ax=None,
xlim=None,
width=1.0,
legend=None,
show=False,
):
"""
plot PXRD
Args:
filename (None): name of the xrd plot. If None, show the plot
profile: type of peak profile
minimum_I (0.01): the minimum intensity to include in the plot
show_hkl (True): whether or not show hkl labels
fontsize (None): fontsize of text in the plot
figsize ((20, 10)): figsize
xlim (None): the 2theta range [x_min, x_max]
"""
import matplotlib as mpl
import matplotlib.pyplot as plt
if fontsize is not None:
mpl.rcParams.update({"font.size": fontsize})
if xlim is None:
x_min, x_max = 0, np.degrees(self.max2theta)
else:
x_min, x_max = xlim[0], xlim[1]
if ax is None:
fig, axes = plt.subplots(1, 1, figsize=figsize) # plt.figure(figsize=figsize)
axes.set_title("PXRD of " + self.name)
else:
axes = ax
if profile is None:
dx = x_max - x_min
for i in self.pxrd:
axes.bar(i[0], i[-1], color="b", width=width * dx / 180)
if i[-1] > minimum_I and x_min <= i[0] <= x_max and show_hkl:
label = self.draw_hkl(i[2:5])
axes.text(i[0] - dx / 40, i[-1], label[0] + label[1] + label[2])
else:
spectra = self.get_profile(method=profile, res=res, user_kwargs={"FWHM": fwhm})
label = "Profile: " + profile if legend is None else legend
axes.plot(spectra[0], spectra[1], label=label)
axes.legend()
axes.set_xlim([x_min, x_max])
axes.set_xlabel(r"2$\Theta$ ($\lambda$=" + str(self.wavelength) + r" $\AA$)")
axes.set_ylabel("Intensity")
if ax is None:
axes.grid()
if filename is None:
if show:
fig.show()
else:
fig.savefig(filename)
# fig.close()
return fig, axes
return None
def plotly_pxrd(
self,
profile="gaussian",
minimum_I=0.01,
res=0.02,
FWHM=0.1,
height=450,
html=None,
):
import plotly.graph_objects as go
"""
interactive plot for pxrd powered by plotly
Args:
xrd: xrd object
html: html filename (str)
"""
x, y, labels = [], [], []
for i in range(len(self.pxrd)):
theta2, d, h, k, l, I = self.pxrd[i]
h, k, l = int(h), int(k), int(l)
if minimum_I < I:
label = f"2θ: {theta2:6.2f}
d: {d:6.4f}
" label += f"I: {I:6.4f}hkl: ({h:d}{k:d}{l:d})" x.append(theta2) y.append(-0.1) labels.append(label) trace1 = go.Bar( x=x, y=y, text=labels, hovertemplate="%{text}", width=0.5, name="hkl indices", ) if profile is None: fig = go.Figure(data=[trace1]) else: spectra = self.get_profile(method=profile, res=res, user_kwargs={"FWHM": FWHM}) trace2 = go.Scatter(x=spectra[0], y=spectra[1], name="Profile: " + profile) fig = go.Figure(data=[trace2, trace1]) fig.update_layout( height=height, xaxis_title=f"2θ ({self.wavelength:.4f} Å)", yaxis_title="Intensity", title="PXRD of " + self.name, ) if os.environ.get("_", "").find("jupyter") == -1: if html is None: return fig.to_html() else: fig.write_html(html) return None else: print("This is running on Jupyter Notebook") return fig def get_profile(self, method="gaussian", res=0.01, user_kwargs=None): """ return the profile detail """ return Profile(method, res, user_kwargs).get_profile( self.theta2, self.xrd_intensity, np.degrees(self.min2theta), np.degrees(self.max2theta), ) def get_plot(self, grainsize=20, orientation=0.1, thermo=0.1, L=500, H=50, S=25, bg_order=6, bg_ratio=0.05, mix_ratio=0.02, dx=0.02): """ Generate a simulated XRD plot with various parameters. Inspired from Pysimxrd at PyPI. Needs to double check the parameters. Args: grainsize (float): Grain size in micrometers. orientation (float): Preferred orientation factor. thermo (float): Thermal vibration factor. L (float): Axial divergence length. H (float): Axial divergence height. S (float): Slit width. bg_order (int): Order of the polynomial background. bg_ratio (float): Ratio of background intensity. mix_ratio (float): Ratio of random noise intensity. dx (float): Step size for the simulated XRD. Returns: tuple: Simulated 2-theta values and corresponding intensities. """ # Marked locations and intensities x, y = self.pxrd[:, 0], self.pxrd[:, -1] * 100 thetas = np.radians(x/2) # Calculate FWHM using Scherrer equation # Standard Scherrer: FWHM_L = K*λ/(L*cosθ) where K≈0.9 # For Lorentzian HWHM: γ = FWHM/2 K = 0.9 # Scherrer constant (shape factor) fwhm = K * self.wavelength / (grainsize * np.cos(thetas) + 1e-10) # FWHM in radians gamma = fwhm / 2 # Lorentzian HWHM # Convert HWHM to Gaussian variance for Voigt profile # For pure Gaussian: HWHM = sqrt(2*ln2) * σ # Therefore: σ² = HWHM² / (2*ln2) sigma2 = gamma ** 2 / (2 * np.log(2)) # Gaussian variance # Apply preferred orientation and Debye-Waller factor ori_m, ori_p = 1 - orientation, 1 + orientation ori = np.clip(np.random.normal(loc=1, scale=0.2), ori_m, ori_p) # Apply Debye-Waller factor deb = np.exp(-16/3 * np.pi**2 * thermo**2 * (np.sin(thetas) / self.wavelength)**2) y *= ori * deb #print(x, y, gamma, sigma2) # Get profiles theta_min, theta_max = np.degrees(self.min2theta), min(90.0, np.degrees(self.max2theta)) x_sim = np.arange(theta_min, theta_max, dx) y_sim = np.zeros_like(x_sim) # Add each peak contribution for k in range(len(x)): if x[k] < theta_max: #print("Adding peak at 2theta =", x[k]) y_sim += add_peak(x_sim, x[k], gamma[k], sigma2[k], L, H, S, dx) * y[k] # Add each peak contribution area = np.trapz(y_sim, x_sim) y_sim /= area#; print(area, y_sim.max()) # Add background bg_coeffs = np.abs(np.random.randn(bg_order + 1)) bg_coeffs[0] = -bg_coeffs[0] # Ensure decreasing trend bg_fun = np.poly1d(bg_coeffs) #bg_fun = np.poly1d(np.random.randn(bg_order + 1)) bg = bg_fun(x_sim) bg -= bg.min() bg_y = bg / bg.max() * y_sim.max() * bg_ratio mixture = np.random.uniform(0, y_sim.max() * mix_ratio, size=len(x_sim)) y_sim += bg_y + mixture # Scale to (0, 100) y_min, y_max = y_sim.min(), y_sim.max() if y_max > y_min: # Avoid division by zero y_sim = (y_sim - y_min) / (y_max - y_min) * 100 else: y_sim = np.zeros_like(y_sim) #import matplotlib.pyplot as plt #plt.plot(x_sim, y_sim) #plt.show() return x_sim, y_sim def add_peak(twotheta, mu, gamma, sigma2, L, H, S, step=0.02, width=0.1, sigma2_distor=0.001): """ Add a single peak to the XRD pattern using Voigt profile, axial divergence, slit function, and lattice distortion. Args: twotheta (array-like): Array of 2-theta mu (float): Peak center (2-theta) in degrees. gamma (float): Lorentzian HWHM parameter. sigma2 (float): Gaussian variance parameter. L (float): Axial divergence length. H (float): Axial divergence height. S (float): Slit half-width. step (float): Step size for the 2-theta array. width (float): Width of the slit function in degrees. sigma2_distor (float): Variance for lattice distortion Gaussian. Returns: ndarray: Array of same shape as twotheta with the peak intensity. """ # Determine l_gap based on mu value if mu <= 10: l_gap = 7.8 elif 10 < mu <= 15: l_gap = 10 elif 15 < mu <= 20: l_gap = 15 elif 20 < mu <= 30: l_gap = 20 else: l_gap = 30 # Ensure mu-l_gap and mu+l_gap are recorded in twotheta or its extension x = np.arange(np.round(mu - l_gap, 2), np.round(mu + l_gap, 2), step) # Voigt profile calculation sigma = np.sqrt(sigma2) z = ((x - mu) + 1j * gamma) / (sigma * np.sqrt(2)) voigt = np.real(wofz(z) / (sigma * np.sqrt(2 * np.pi))) # Axial divergence calculation axial = axial_div(x, mu, L, H, S) # Slit function calculation height = 1.0 / width slit = np.where((x >= mu - width / 2) & (x <= mu + width / 2), height, 0) #slit = np.zeros_like(x) #mask = np.abs(x - mu) <= width / 2 #slit[mask] = 1.0 / width # Normalized rectangular function # Lattice distortion calculation sigma = np.sqrt(sigma2_distor) distor = (1 / (sigma * np.sqrt(2 * np.pi))) * np.exp(-0.5 * ((x - mu) / sigma)**2) # Convolve the peaks combined = np.convolve(voigt, axial, mode='same') combined = np.convolve(combined, slit, mode='same') combined = np.convolve(combined, distor, mode='same') if np.sum(combined) > 0: combined /= np.sum(combined) * step # Normalize peak and apply weight return map_intensity(combined, x, twotheta) else: return np.zeros_like(twotheta) def axial_div_bak(x, mu, L, H, S): """ Calculate the axial divergence peak contribution using the Van Laar model. Args: x (array-like): Array of 2-theta values in degrees. mu (float): Peak center (2-theta) in degrees. L (float): Axial divergence length (same units as H and S). H (float): Axial divergence height. S (float): Slit half-width (same units as H). Returns: ndarray: Array of same shape as x with the axial divergence shape (unnormalized). """ axial_divergence = np.zeros_like(x) # Initialize axial_divergence to zeros valid_indices = x <= mu # Identify valid indices where x <= mu x_valid = np.radians(x[valid_indices]) # Get valid x values h = L * np.sqrt((np.cos(x_valid) / np.cos(np.radians(mu)))**2 - 1) + 1e-10 # Calculate h W = np.where((H - S <= h) & (h <= H + S), H + S - h, 0) # Calculate W for valid h axial_divergence[valid_indices] = L / (2 * H * S * h * np.cos(x_valid)) * W #print('debug axial_div', mu, x_valid[-1], axial_divergence[valid_indices].max()) axial_divergence /= (axial_divergence.max() + 1e-10)# in case numerical err cdf = np.zeros_like(x) mask = x < mu cdf[mask] = np.cumsum(axial_divergence[mask]) return cdf def axial_div(x, mu, L, H, S): """ Van Laar axial divergence PDF (not CDF!) """ x = np.asarray(x) f = np.zeros_like(x) mask = x < mu if not np.any(mask): return f x_m = np.radians(x[mask]) mu_r = np.radians(mu) cos_mu = np.cos(mu_r) cos_x = np.cos(x_m) # Calculate h parameter with clipping to avoid negative square root cos_ratio_sq = (cos_x / cos_mu) ** 2 h = L * np.sqrt(np.clip(cos_ratio_sq - 1, 0, None)) # Window function: non-zero only when H - S <= h <= H + S W = np.clip(H + S - h, 0.0, 2 * S) # Van Laar axial divergence formula # Avoid division by zero denom = 2 * H * S * np.clip(h, 1e-10, None) * np.clip(cos_x, 1e-10, None) f[mask] = L * W / denom # Remove numerical noise and ensure non-negative f[~np.isfinite(f)] = 0.0 f[f < 0] = 0.0 # Normalize to unit area # Integrate only the non-zero part x_nonzero = x[mask] f_nonzero = f[mask] if len(x_nonzero) > 1 and np.sum(f_nonzero) > 0: area = np.trapz(f_nonzero, x_nonzero) if area > 0: f[mask] /= area return f def map_intensity(peak, x, twotheta): """ Map peak intensities from fine grid (x) to coarse grid (twotheta). Uses cubic spline interpolation to produce continuous, smooth profiles. Args: peak (array-like): Peak intensities on fine grid x. x (array-like): Fine grid positions (degrees). twotheta (array-like): Coarse grid positions (degrees). Returns: ndarray: Interpolated intensities on twotheta grid. """ # Handle edge cases if len(peak) == 0 or len(x) == 0: return np.zeros_like(twotheta) # Check if x is monotonically increasing if not np.all(np.diff(x) > 0): # Sort by x if not already sorted sort_idx = np.argsort(x) x = x[sort_idx] peak = peak[sort_idx] # Use cubic spline interpolation for smooth results kind = 'linear' if len(x) < 4 else 'cubic' try: f_interp = interp1d(x, peak, kind=kind, bounds_error=False, fill_value=0.0, assume_sorted=True) y_twotheta = f_interp(twotheta) # Ensure non-negative intensities y_twotheta[y_twotheta < 0] = 0.0 return y_twotheta except (ValueError, RuntimeError) as e: print(f"Interpolation failed: {e}. Falling back to nearest-neighbor.") return _map_int_nearest_neighbor(peak, x, twotheta) def _map_int_nearest_neighbor(peak, x, twotheta): """ Fallback nearest-neighbor mapping when interpolation fails. Args: peak (array-like): Peak intensities on fine grid. x (array-like): Fine grid positions. twotheta (array-like): Coarse grid positions. Returns: ndarray: Nearest-neighbor intensities. """ y_twotheta = np.zeros_like(twotheta, dtype=float) for x_val, peak_val in zip(x, peak): idx = np.argmin(np.abs(twotheta - x_val)) if y_twotheta[idx] == 0: # Only assign if not already set y_twotheta[idx] = peak_val else: y_twotheta[idx] += peak_val * 0.5 # Average with existing value return y_twotheta # ----------------------------- Profile functions ------------------------------ class Profile: """ This class applies a profiling function to simulated or experimentally obtained XRD spectra. Args: method (str): Type of function used to profile res (float): resolution of the profiling array in degree user_kwargs (dict): The parameters for the profiling method. """ def __init__(self, method="mod_pseudo-voigt", res=0.02, user_kwargs=None): self.method = method self.user_kwargs = user_kwargs self.res = res kwargs = {} if method == "mod_pseudo-voigt": _kwargs = { "U": 5.776410e-03, "V": -1.673830e-03, "W": 5.668770e-03, "A": 1.03944, "eta_h": 0.504656, "eta_l": 0.611844, } elif method in ["gaussian", "lorentzian", "pseudo-voigt"]: _kwargs = {"FWHM": 0.1} else: msg = method + " isn't supported." raise NotImplementedError(msg) kwargs.update(_kwargs) if user_kwargs is not None: kwargs.update(user_kwargs) self.kwargs = kwargs def get_profile(self, two_thetas, intensities, min2theta, max2theta): """ Performs profiling with selected function, resolution, and parameters Args: - two_thetas: 1d float array simulated/measured 2 theta values - intensities: simulated/measures peaks """ N = int((max2theta - min2theta) / self.res) px = np.linspace(min2theta, max2theta, N) py = np.zeros(N) for two_theta, intensity in zip(two_thetas, intensities): # print(two_theta, intensity) if self.method == "gaussian": fwhm = self.kwargs["FWHM"] bin_edges = np.concatenate([px - self.res/2, [px[-1] + self.res/2]]) tmp = np.zeros_like(px) for i in range(len(px)): left, right = bin_edges[i], bin_edges[i+1] tmp[i] = gaussian_integrated(left, right, two_theta, fwhm) #dtheta2 = ((px - two_theta) / fwhm) ** 2 #tmp = np.exp(-4 * np.log(2) * dtheta2) # tmp = gaussian(two_theta, px, fwhm) elif self.method == "lorentzian": fwhm = self.kwargs["FWHM"] tmp = lorentzian(two_theta, px, fwhm) elif self.method == "pseudo-voigt": try: fwhm_g = self.kwargs["FWHM-G"] fwhm_l = self.kwargs["FWHM-L"] except: fwhm_g = self.kwargs["FWHM"] fwhm_l = self.kwargs["FWHM"] fwhm = ( fwhm_g**5 + 2.69269 * fwhm_g**4 * fwhm_l + 2.42843 * fwhm_g**3 * fwhm_l**2 + 4.47163 * fwhm_g**2 * fwhm_l**3 + 0.07842 * fwhm_g * fwhm_l**4 + fwhm_l**5 ) ** (1 / 5) eta = 1.36603 * fwhm_l / fwhm - 0.47719 * (fwhm_l / fwhm) ** 2 + 0.11116 * (fwhm_l / fwhm) ** 3 tmp = pseudo_voigt(two_theta, px, fwhm, eta) elif self.method == "mod_pseudo-voigt": U = self.kwargs["U"] V = self.kwargs["V"] W = self.kwargs["W"] A = self.kwargs["A"] eta_h = self.kwargs["eta_h"] eta_l = self.kwargs["eta_l"] fwhm = np.sqrt( U * np.tan(np.pi * two_theta / 2 / 180) ** 2 + V * np.tan(np.pi * two_theta / 2 / 180) + W ) x = px - two_theta tmp = mod_pseudo_voigt(x, fwhm, A, eta_h, eta_l, N) py += intensity * tmp # print(intensity * tmp) py /= np.max(py) self.spectra = np.vstack((px, py)) return self.spectra # ------------------------------ Similarity between two XRDs --------------------------------- class Similarity: def __init__(self, f, g, N=None, x_range=None, l=2.0, weight="cosine"): """ Class to compute the similarity between two diffraction patterns Args: f: spectra1 (2D array) g: spectra2 (2D array) N: number of sampling points for the processed spectra x_range: the range of x values used to compute similarity ([x_min, x_max]) l: cutoff value for shift (real) weight: weight function 'triangle' or 'cosine' (str) """ fx, fy = f[0], f[1] gx, gy = g[0], g[1] self.l = abs(l) res1 = (fx[-1] - fx[0]) / len(fx) res2 = (gx[-1] - gx[0]) / len(gx) self.resolution = min([res1, res2]) / 3 # improve the resolution if N is None: self.N = int(2 * self.l / self.resolution) else: self.N = N self.r = np.linspace(-self.l, self.l, self.N) if x_range is None: x_min = max(np.min(fx), np.min(gx)) x_max = min(np.max(fx), np.max(gx)) else: x_min, x_max = x_range[0], x_range[1] self.x_range = [x_min, x_max] f_inter = interp1d(fx, fy, "cubic", fill_value="extrapolate") g_inter = interp1d(gx, gy, "cubic", fill_value="extrapolate") fgx_new = np.linspace(x_min, x_max, int((x_max - x_min) / self.resolution) + 1) fy_new = f_inter(fgx_new) gy_new = g_inter(fgx_new) self.fx, self.gx, self.fy, self.gy = fgx_new, fgx_new, fy_new, gy_new self.weight = weight if self.weight == "triangle": w = self.triangleFunction() elif self.weight == "cosine": w = self.cosineFunction() else: msg = self.weight + "is not supported" raise NotImplementedError(msg) Npts = len(self.fx) d = self.fx[1] - self.fx[0] self.value = similarity_calculate(self.r, w, d, Npts, self.fy, self.gy) def __str__(self): return f"The similarity between two PXRDs is {self.value:.4f}" def __repr__(self): return str(self) def triangleFunction(self): """ Triangle function to weight correlations """ w = 1 - np.abs(self.r / self.l) ids = np.abs(self.r) > self.l w[ids] = 0 return w def cosineFunction(self): """ cosine function to weight correlations """ w = 0.5 * (np.cos(np.pi * self.r / self.l) + 1.0) ids = np.abs(self.r) > self.l w[ids] = 0 return w def show(self, filename=None, fontsize=None, labels=None): """ show the comparison plot Args: filename (None): name of the xrd plot. If None, show the plot labels [A, B]: labels of each plot """ import matplotlib as mpl import matplotlib.pyplot as plt if labels is None: labels = ["profile 1", "profile 2"] if fontsize is not None: mpl.rcParams.update({"font.size": fontsize}) fig1 = plt.figure(1, figsize=(15, 6)) fig1.add_axes((0.1, 0.3, 0.8, 0.6)) plt.plot(self.fx, self.fy, label=labels[0]) plt.plot(self.fx, -self.gy, label=labels[1]) plt.legend() # Residual plot residuals = self.gy - self.fy fig1.add_axes((0.1, 0.1, 0.8, 0.2)) plt.plot(self.gx, residuals, ".r", markersize=0.5) plt.title(f"{self.value:6f}") if filename is None: plt.show() else: plt.savefig(filename) plt.close() def mod_pseudo_voigt(x, fwhm, A, eta_h, eta_l, N): """ A modified split-type pseudo-Voigt function for profiling peaks - Izumi, F., & Ikeda, T. (2000). """ tmp = np.zeros(N) for xi, dx in enumerate(x): if dx < 0: A = A eta_l = eta_l eta_h = eta_h else: A = 1 / A eta_l = eta_h eta_h = eta_l tmp[xi] = ( ((1 + A) * (eta_h + np.sqrt(np.pi * np.log(2)) * (1 - eta_h))) / ( eta_l + np.sqrt(np.pi * np.log(2)) * (1 - eta_l) + A * (eta_h + np.sqrt(np.pi * np.log(2)) * (1 - eta_h)) ) * ( eta_l * 2 / (np.pi * fwhm) * (1 + ((1 + A) / A) ** 2 * (dx / fwhm) ** 2) ** (-1) + (1 - eta_l) * np.sqrt(np.log(2) / np.pi) * 2 / fwhm * np.exp(-np.log(2) * ((1 + A) / A) ** 2 * (dx / fwhm) ** 2) ) ) return tmp def gaussian(theta2, alpha, fwhm): """ Gaussian function for profiling peaks """ tmp = ((alpha - theta2) / fwhm) ** 2 return np.exp(-4 * np.log(2) * tmp) def lorentzian(theta2, alpha, fwhm): """ Lorentzian function for profiling peaks """ tmp = 1 + 4 * ((alpha - theta2) / fwhm) ** 2 return 1 / tmp def pseudo_voigt(theta2, alpha, fwhm, eta): """ Original Pseudo-Voigt function for profiling peaks - Thompson, D. E. Cox & J. B. Hastings (1986). """ L = lorentzian(theta2, alpha, fwhm) G = gaussian(theta2, alpha, fwhm) return eta * L + (1 - eta) * G def similarity_calculate(r, w, d, Npts, fy, gy): """ Compute the similarity between the pair of spectra f, g """ xCorrfg_w, aCorrff_w, aCorrgg_w = 0, 0, 0 for r0, w0 in zip(r, w): Corrfg, Corrff, Corrgg = 0, 0, 0 shift = int(r0 / d) for i in range(Npts): if 0 <= i + shift <= Npts - 1: Corrfg += fy[i] * gy[i + shift] * d Corrff += fy[i] * fy[i + shift] * d Corrgg += gy[i] * gy[i + shift] * d xCorrfg_w += w0 * Corrfg * d aCorrff_w += w0 * Corrff * d aCorrgg_w += w0 * Corrgg * d return np.abs(xCorrfg_w / np.sqrt(aCorrff_w * aCorrgg_w)) def create_index(imax=1, jmax=1, kmax=1): """ shortcut to get the index """ hkl_index = [] for i in range(-imax, imax + 1): for j in range(-jmax, jmax + 1): for k in range(-kmax, kmax + 1): hkl = np.array([i, j, k]) if sum(hkl * hkl) > 0: hkl_index.append(hkl) return np.array(hkl_index).reshape([len(hkl_index), 3]) def get_intensity(positions, hkl, s2, coeffs, z): """ Calculate the intensity for a given set of positions, hkl, s2, coefficients, and atomic numbers. Args: positions (np.ndarray): N*3 array of atomic positions in fractional coordinates. hkl (np.ndarray): 3*M array of Miller indices. s2 (np.ndarray): M array of sin^2(theta) values. coeffs (np.ndarray): N*4*2 array of coefficients for each atom. z (np.ndarray): N*1 array of atomic numbers. Returns: np.ndarray: M array of calculated intensities. """ #N = len(positions); positions = np.random.rand(N, 3) #-= np.round(positions) # ensure within [0,1) g_dot_rs = np.dot(positions, hkl) # N*3 dot 3*M -> N*M exps = np.exp(-2j * np.pi * g_dot_rs) # N*M #print(exps[0]); import sys; sys.exit() tmp1 = np.exp(np.einsum("ij,k->ijk", -coeffs[:, :, 1], s2)) # N*4, M tmp2 = np.einsum("ij,ijk->ik", coeffs[:, :, 0], tmp1) # N*4, N*M sfs = np.add(-41.78214 * np.einsum("ij,j->ij", tmp2, s2), z) # N*M, M -> N*M fs = np.sum(sfs * exps, axis=0) # M # Final intensity values, M #for i, f in enumerate(fs): # if f.real > 0.1 and s2[i] < 0.05: # print("hkl", hkl[:, i], s2[i], '|F|', f) return (fs * fs.conjugate()).real def get_all_intensity(N_cycles, N_atom, per_N, positions, hkls, s2s, coeffs, zs): Is = np.zeros(len(hkls)) for i, cycle in enumerate(N_cycles): N1 = int(per_N * (cycle) / N_atom) if i + 1 == len(N_cycles): N2 = min([len(hkls), int(per_N * (cycle + 1) / N_atom)]) else: N2 = int(per_N * (cycle + 1) / N_atom) hkl, s2 = hkls[N1:N2].T, s2s[N1:N2] Is[N1:N2] = get_intensity(positions, hkl, s2, coeffs, zs) return Is def get_all_intensity_par(cpu, queue, cycles, Start, End, hkl_per_proc, positions, hkls, s2s, coeffs, zs): Is = np.zeros(End - Start) for i, cycle in enumerate(cycles): N1 = cycle * hkl_per_proc - Start N2 = End - Start if i + 1 == len(cycles) else N1 + hkl_per_proc hkl, s2 = hkls[N1:N2].T, s2s[N1:N2] Is[N1:N2] = get_intensity(positions, hkl, s2, coeffs, zs) # print('run', cpu, N1+Start, N2+Start, N1, N2) queue.put((cpu, Start, End, Is)) def gaussian_integrated(bin_left, bin_right, center, fwhm): sigma = fwhm / (2 * np.sqrt(2 * np.log(2))) # Integrate the normalized Gaussian over [bin_left, bin_right] return 0.5 * (erf((bin_right - center) / (np.sqrt(2) * sigma)) - erf((bin_left - center) / (np.sqrt(2) * sigma))) def pxrd_refine(xtal, ref_pxrd, thetas, steps=50): """ Improve the lattice w.r.t the reference PXRD Args: xtal: pyxtal object ref_pxrd: tuple of (thetas, intensities) for the reference PXRD thetas: list of angles to calculate the PXRD steps (int): number of steps for optimization Returns: xtal: refined pyxtal object x: parameters used for optimization sim: similarity value between the refined PXRD and the reference PXRD """ from scipy.optimize import minimize def fun(x0, rep, ref_pxrd, thetas): rep.x[0][1:] = x0 s = rep.to_pyxtal() xrd = s.get_XRD(thetas=thetas) pxrd = xrd.get_profile(res=0.15, user_kwargs={"FWHM": 0.25}) sim = Similarity(ref_pxrd, pxrd, x_range=thetas).value return -sim rep = xtal.get_1D_representation() x0 = rep.x[0][1:] f0 = fun(x0, rep, ref_pxrd, thetas) if f0 < -0.8: res = minimize(fun, x0, args=(rep, ref_pxrd, thetas), method="Nelder-Mead", options={"maxiter": steps}) rep.x[0][1:] = res.x xtal = rep.to_pyxtal() return xtal, -res.fun else: #print("The initial PXRD is unlikely to match the reference PXRD well.") return xtal, -f0 def check_pxrd_match(xtal, ref_pxrd, s_tol=0.8, top_n=3, peak_tol=0.1, ang_tol=1.0, wave_length=1.5406, verbose=False): """ Check if there is a false match between the pyxtal structure and the reference PXRD. First, check the similarity between the two PXRDs. If the similarity is above s_tol, Second, for each of the top_n strongest peaks in the computed PXRD, check if the related peaks (within peak_tol) are present in the reference PXRD within a tolerance. Args: xtal: pyxtal object ref_pxrd: a 2D array of (thetas, intensities) for the reference PXRD s_tol: similarity tolerance, default is 0.8 top_n: number of strongest peaks to consider, default is 3 peak_tol: tolerance for peaks to be considered for a comparison, default is 0.05 ang_tol: tolerance for matching peaks in degrees, default is 1.0 wave_length: X-ray wavelength, default is Cu K-alpha verbose: whether or not print the information Returns: bool: True if there is a false match, False otherwise """ xrd = xtal.get_XRD(thetas=[ref_pxrd[0][0], ref_pxrd[0][-1]], wavelength=wave_length) pxrd = xrd.get_profile(res=0.15, user_kwargs={"FWHM": 0.25}) sim = Similarity(ref_pxrd, pxrd, x_range=[ref_pxrd[0][0], ref_pxrd[0][-1]]).value if verbose: print(f"Similarity between computed PXRD and reference PXRD: {sim:.4f}") print(xrd) if sim > s_tol: # get the strongest peaks from the computed PXRD from xtal peaks = xrd.pxrd[:, -1] # intensity hkls = xrd.pxrd[:, 2:5] # hkl thetas = xrd.pxrd[:, 0] # 2theta sorted_indices = np.argsort(peaks)[::-1] sorted_hkls = hkls[sorted_indices] sorted_peaks = peaks[sorted_indices] sorted_thetas = thetas[sorted_indices] for i in range(top_n): hkl = sorted_hkls[i] # get the hkls that are related to the current hkl for j, h in enumerate(hkls): if is_multiple(h, hkl) and not np.all(h == hkl): theta = sorted_thetas[j] peak = sorted_peaks[j] if peak > peak_tol: if verbose: print(f"Checking {h}/{hkl} in top {i+1} peak => {peak:.2f} at {theta:.2f}") # check if there is a peak in the reference PXRD within ang_tol and peak_tol close_peaks = ref_pxrd[0][(ref_pxrd[0] >= theta - ang_tol) & (ref_pxrd[0] <= theta + ang_tol)] close_peaks = close_peaks[np.abs(close_peaks - theta) <= peak_tol] if len(close_peaks) == 0: if verbose: print(f"False match at hkl {hkl}/{h} at {theta:.2f} not in ref. PXRD") return 0 return sim else: return sim # Similarity too low to consider def is_multiple(hkl, ref_hkl): # Avoid division by zero and require ref_hkl is not (0,0,0) if np.all(ref_hkl == 0): return False # Find the scaling factor for each component, ignore zeros in ref_hkl factors = [] for h, r in zip(hkl, ref_hkl): if r == 0: if h != 0: return False else: factors.append(h / r) # All nonzero factors must be equal and positive integer if len(factors) == 0: return False first = factors[0] if not np.allclose(factors, first): return False # Check if the factor is a positive integer return first > 0 and np.isclose(first, int(round(first))) def get_para_from_pxrd(ref_pxd, spg, wave_length=1.5406): """ Estimate the lattice parameters from the reference PXRD using Bragg's law and cubic assumption. Args: ref_pxd: tuple of (thetas, intensities) for the reference PXRD spg: space group number wave_length: X-ray wavelength, default is Cu K-alpha Returns: a: estimated lattice parameter """ # Get the first peak position #thetas, intensities = ref_pxd #peak_index = np.argmax(intensities) #theta = thetas[peak_index] / 2 # Convert 2theta to theta #a = wave_length / (2 * np.sin(np.radians(theta))) # Bragg's law #if spg > 194: # if spg in [196, 202, 203, 209, 210, 216, 219, 225, 226, 227, 228]: # F-cubic 111 # a /= np.sqrt(3) # elif spg in [195, 198, 199, 200, 201, 205, 206, 207, 208, 211, 212, 213, 214, 215]: # I-cubic 200 # a /= np.sqrt(2) # cell = [a, a, a, 90, 90, 90] #elif 143 <= spg <= 194: # (001) or (100) # cell = [[a, a, a, 90, 90, 120], []] #elif 75 <= spg <= 142: # if P: # (100) or (001) # elif I: # (101) or (110) # a /= np.sqrt(2) #elif 16 <= spg <= 74: # (100) or (001) # if P: #(100), (010), (001) # elif I: (101) or (110) # elif C/F/I: (001)/(020)/(101) ??? #elif 3 <= spg <= 15: # (001) or (100) # if P: #(100), (010), (001) # elif A/B/C: (001)/(010)/(100) #else: # (001), (100), (010) # cell = [a, a, 10, 90, 90, 90] #return cell pass if __name__ == "__main__": from optparse import OptionParser from matplotlib import pyplot as plt from pyxtal import pyxtal from pyxtal.util import parse_cif from pymatgen.core import Structure parser = OptionParser() parser.add_option("-f", dest="cif", help="cif file name") parser.add_option("-r", dest="ref", help="ref pxrd file", default="ref_pxrd.txt") parser.add_option("-s", dest="step", type=int, default=30, help="steps, optional") parser.add_option("-o", dest="out", default="PXRD-Matched.cif", help="output") parser.add_option("--smin1", dest="smin1", type=float, default=0.85, help="minimum similarity to refine PXRD, default 0.85") parser.add_option("--smin2", dest="smin2", type=float, default=0.92, help="minimum similarity to refine PXRD, default 0.92") parser.add_option("--thetas", dest="thetas", type=float, nargs=2, default=[5, 35], help="thetas for PXRD calculation, default [5, 35]") (options, args) = parser.parse_args() thetas = options.thetas if options.ref is None: raise ValueError("Please provide a reference PXRD file using -r option.") if not os.path.exists(options.ref): raise FileNotFoundError(f"Reference PXRD '{options.ref}' does not exist.") smiles = None with open(options.cif) as f: lines = f.readlines() for l in lines: if 'smile' in l: smile_str = l.split(':')[1].strip() smiles = [s + '.smi' for s in smile_str.split('.')] break if smiles is None: raise ValueError("No smiles found in the CIF file. Please check the CIF format.") else: print("Smiles found:", smiles) with open(options.out, 'w') as f: f.write(f'smiles: {smile_str}\n') if options.ref.endswith(".cif"): s = pyxtal(molecular=True) s.from_seed(options.ref, molecules=smiles) ref_pxrd =s.get_XRD(thetas=thetas).get_profile(res=0.15, user_kwargs={"FWHM": 0.25}) else: data = np.loadtxt(options.ref, skiprows=1) # Load the reference PXRD data data[:, 1] /= np.max(data[:, 1]) # Normalize the intensity ref_pxrd = (data[:, 0], data[:, 1]) #cifs, engs = parse_cif(options.cif)#, eng=True) cifs = parse_cif(options.cif)#, eng=True) pxrds = [] s = pyxtal(molecular=True) for i, cif in enumerate(cifs): try: pmg = Structure.from_str(cif, fmt="cif") s.from_seed(pmg, molecules=smiles) except: print(f"Failed to parse CIF {i}. Skipping...") continue pxrd1 = s.get_XRD(thetas=thetas).get_profile(res=0.15, user_kwargs={"FWHM": 0.25}) s1, val1 = pxrd_refine(s, ref_pxrd, thetas, steps=0) print(i, s1.lattice, val1) if val1 > options.smin1: s2, val2 = pxrd_refine(s1, ref_pxrd, thetas, steps=options.step) pxrd2 = s2.get_XRD(thetas=thetas).get_profile(res=0.15, user_kwargs={"FWHM": 0.25}) print(i, s2.lattice, val2, '++++++') if val2 > options.smin2: str1 = s1.lattice.__str__(fmt="4.1f", ltype=False) str2 = s2.lattice.__str__(fmt="4.1f", ltype=False) label1 = f"{str1} - {val1:.3f} - {s1.group.number}" label2 = f"{str2} - {val2:.3f} - {s2.group.number}" pxrds.append((pxrd1, label1, pxrd2, label2)) with open(options.out, 'a+') as f: f.writelines(s1.to_file(header=label1)) f.writelines(s2.to_file(header=label2)) fig, (ax1, ax2) = plt.subplots(nrows=1, ncols=2, figsize=(12, 4)) item1 = label1.split('-') item2 = label2.split('-') cell1, sim1, spg1 = item1[0], item1[1], item1[2].strip() cell2, sim2, spg2 = item2[0], item2[1], item2[2].strip() l1 = f"Init. Similarity: {sim1} ({spg1})" l2 = f"Opt. Similarity: {sim2} ({spg2})" ax1.plot(ref_pxrd[0], ref_pxrd[1], 'black', label=l1, lw=1.0, alpha=0.5) ax2.plot(ref_pxrd[0], ref_pxrd[1], 'black', label=l2, lw=1.0, alpha=0.5) ax1.plot(pxrd1[0], pxrd1[1], 'b:', label=cell1, lw=1.2, alpha=0.5) ax2.plot(pxrd2[0], pxrd2[1], 'b:', label=cell2, lw=1.2, alpha=0.5) ax1.set_xlabel('2θ (degrees)') ax1.set_ylabel('Intensity (a.u.)') ax2.set_xlabel('2θ (degrees)') ax2.set_ylabel('Intensity (a.u.)') ax1.legend() ax2.legend() fig.suptitle(f'PXRD Match {i+1}') fig.tight_layout() fig.savefig(f"pxrd_match_{i+1}.png", dpi=150) plt.close(fig) if len(pxrds) == 0: raise ValueError("No PXRDs found that match the reference PXRD well.") else: print("PXRDs found:", len(pxrds)) #print("Saving individual PXRD match figures...") #for i, (pxrd1, label1, pxrd2, label2) in enumerate(pxrds): #print(f"Saved {len(pxrds)} individual PXRD match figures.") ================================================ FILE: pyxtal/XRD_indexer.py ================================================ """ Module for PXRD indexing and lattice parameter estimation. """ from pyxtal import pyxtal from pyxtal.lattice import Lattice import numpy as np from itertools import combinations from pyxtal.symmetry import rf, Group, get_bravais_lattice, get_lattice_type, generate_possible_hkls from pyxtal.database.element import Element from collections import defaultdict def find_wp_assignments(comp, ids, nums): """ Assigns Wyckoff position IDs to a composition. This function can handle cases where a composition number is a sum of multiple Wyckoff multiplicities. Args: comp (list): The target composition counts, e.g., [18, 6]. ids (list): The list of Wyckoff position IDs, e.g., [1, 1, 6, 8, 9]. nums (list): The corresponding multiplicities for each ID, e.g., [8, 8, 4, 2, 2]. Returns: list: A list of all possible valid assignments. Each assignment is a list of lists, where each inner list contains the WP IDs for an element. """ # Pair IDs with their multiplicities and indices for unique tracking wp_info = list(zip(ids, nums, range(len(ids)))) # --- Helper function to find all subsets that sum to a target --- def find_subsets(target, available_wps, start_index=0, current_subset=[]): if target == 0: yield current_subset return if target < 0 or start_index == len(available_wps): return for i in range(start_index, len(available_wps)): wp_id, wp_num, original_index = available_wps[i] # To handle duplicate numbers, we only proceed if this is the first # occurrence or if the previous identical element was not chosen. #if i > start_index and available_wps[i][1] == available_wps[i-1][1]: # continue # Recurse with the current element included yield from find_subsets( target - wp_num, available_wps, i + 1, current_subset + [available_wps[i]] ) # --- Main backtracking solver --- solutions = [] def solve(comp_targets, current_assignment, available_wps): if not comp_targets: # Sort the assignment by the original index before storing sorted_assignment = sorted(current_assignment, key=lambda x: x[0]) # Extract just the WP lists in the correct order final_solution = [part for index, part in sorted_assignment] solutions.append(final_solution) return original_index, target_comp = comp_targets[0] remaining_comp = comp_targets[1:] # Find all possible ways to form the target composition number possible_subsets = list(find_subsets(target_comp, available_wps)) for subset in possible_subsets: # For each valid subset, create a new assignment new_assignment_part = [wp[0] for wp in subset] # Get just the IDs # Determine the remaining available WPs for the next recursive call used_indices = {wp[2] for wp in subset} next_available_wps = [wp for wp in available_wps if wp[2] not in used_indices] # Recurse, adding the original index along with the assignment part solve(remaining_comp, current_assignment + [(original_index, new_assignment_part)], next_available_wps) # Pair composition values with their original indices indexed_comp = list(enumerate(comp)) # Sort by composition value (descending) to prune search space faster sorted_indexed_comp = sorted(indexed_comp, key=lambda x: x[1], reverse=True) solve(sorted_indexed_comp, [], wp_info) # --- Remove duplicate solutions --- # The backtracking algorithm can produce solutions that are identical in content # but were arrived at through different paths (e.g., choosing identical # input WPs in a different order). We remove these duplicates here. unique_solutions = [] seen = set() for sol in solutions: # Convert the solution to a canonical, hashable representation # by sorting each inner list and converting the whole structure to tuples. canonical_sol = tuple(tuple(sorted(part)) for part in sol) if canonical_sol not in seen: seen.add(canonical_sol) unique_solutions.append(sol) return unique_solutions def get_cell_params(bravais, hkls, two_thetas, wave_length=1.54184): """ Calculate cell parameters for a given set of hkls. Args: bravais (int): Bravais lattice type (0-13) hkls: list of (h, k, l) tuples two_thetas: list of 2theta values wave_length: X-ray wavelength, default is Cu K-alpha """ hkls = np.array(hkls) two_thetas = np.array(two_thetas) # Convert to d-spacings thetas = np.radians(two_thetas / 2) d_spacings = wave_length / (2 * np.sin(thetas)) cells = [] ltype = get_lattice_type(bravais) if ltype == 6: # cubic, only need a h_sq_sum = np.sum(hkls**2, axis=1) cells = d_spacings * np.sqrt(h_sq_sum) #for m in range(len(cells)): print(cells[m], hkls[m], d_spacings[m], two_thetas[m]) mask = cells < 50.0 cells = cells[mask] cells = np.reshape(cells, [len(cells), 1]) hkls_out = hkls[mask] elif ltype == 5: # hexagonal, need a and c # need two hkls to determine a and c len_solutions = len(hkls) // 2 ds = (2 * np.sin(thetas) / wave_length)**2 A = np.zeros([len(hkls), 2]) A[:, 0] = 4/3 * (hkls[:, 0] ** 2 + hkls[:, 0] * hkls[:, 1] + hkls[:, 1] ** 2) A[:, 1] = hkls[:, 2] ** 2 B = np.reshape(ds, [len_solutions, 2]) A = np.reshape(A, [len_solutions, 2, 2])#; print(A.shape, B.shape) xs = np.linalg.solve(A, B)#; print(xs); import sys; sys.exit() mask1 = np.all(xs[:, :] > 0, axis=1) hkls_out = np.reshape(hkls, (len_solutions, 6)) hkls_out = hkls_out[mask1] xs = xs[mask1] cells = np.sqrt(1/xs) mask2 = cells[:, 0] < 50.0 cells = cells[mask2] hkls_out = hkls_out[mask2] elif ltype == 4: # tetragonal, need a and c # need two hkls to determine a and c len_solutions = len(hkls) // 2 ds = (2 * np.sin(thetas) / wave_length)**2 A = np.zeros([len(hkls), 2]) A[:, 0] = hkls[:, 0] ** 2 + hkls[:, 1] ** 2 A[:, 1] = hkls[:, 2] ** 2 B = np.reshape(ds, [len_solutions, 2]) A = np.reshape(A, [len_solutions, 2, 2])#; print(A.shape, B.shape) xs = np.linalg.solve(A, B)#; print(xs); import sys; sys.exit() mask1 = np.all(xs[:, :] > 0, axis=1) hkls_out = np.reshape(hkls, (len_solutions, 6)) hkls_out = hkls_out[mask1] xs = xs[mask1] cells = np.sqrt(1/xs) mask2 = np.all(cells[:, :2] < 50.0, axis=1) cells = cells[mask2] hkls_out = hkls_out[mask2] elif ltype == 3: # orthorhombic, need a, b, c # need three hkls to determine a, b, c len_solutions = len(hkls) // 3 ds = (2 * np.sin(thetas) / wave_length)**2 A = np.zeros([len(hkls), 3]) A[:, 0] = hkls[:, 0] ** 2 A[:, 1] = hkls[:, 1] ** 2 A[:, 2] = hkls[:, 2] ** 2 B = np.reshape(ds, [len_solutions, 3]) A = np.reshape(A, [len_solutions, 3, 3]) xs = np.linalg.solve(A, B)#; print(xs); import sys; sys.exit() mask1 = np.all(xs[:, :] > 0, axis=1) hkls_out = np.reshape(hkls, (len_solutions, 9)) hkls_out = hkls_out[mask1] xs = xs[mask1] cells = np.sqrt(1/xs) mask2 = np.all(cells[:, :3] < 65.0, axis=1) cells = cells[mask2] hkls_out = hkls_out[mask2] elif ltype == 2: # monoclinic, need a, b, c, beta # need four hkls to determine a, b, c, beta len_solutions = len(hkls) // 4 thetas = np.radians(two_thetas/2) ds = (2 * np.sin(thetas) / wave_length)**2 # hkls (4*N, 3) A=> N, 4, 4 A = np.zeros([len(hkls), 4]) A[:, 0] = hkls[:, 0] ** 2 A[:, 1] = hkls[:, 1] ** 2 A[:, 2] = hkls[:, 2] ** 2 A[:, 3] = hkls[:, 0] * hkls[:, 2] B = np.reshape(ds, [len_solutions, 4]) A = np.reshape(A, [len_solutions, 4, 4])#; print(A.shape, B.shape) xs = np.linalg.solve(A, B)#; print(xs); import sys; sys.exit() mask1 = np.all(xs[:, :3] > 0, axis=1) hkls_out = np.reshape(hkls, (len_solutions, 12))#;print(hkls.shape, mask1.shape, A.shape) hkls_out = hkls_out[mask1] xs = xs[mask1] cos_betas = -xs[:, 3] / (2 * np.sqrt(xs[:, 0] * xs[:, 2])) masks = np.abs(cos_betas) <= 1/np.sqrt(2) xs = xs[masks] hkls_out = hkls_out[masks] cos_betas = cos_betas[masks] sin_betas = np.sqrt(1 - cos_betas ** 2) cells = np.zeros([len(xs), 4]) cells[:, 1] = np.sqrt(1/xs[:, 1]) cells[:, 3] = np.degrees(np.arccos(cos_betas)) cells[:, 0] = np.sqrt(1/xs[:, 0]) / sin_betas cells[:, 2] = np.sqrt(1/xs[:, 2]) / sin_betas # force angle to be less than 90 mask = cells[:, 3] > 90.0 cells[mask, 3] = 180.0 - cells[mask, 3] mask2 = np.all(cells[:, :3] < 50.0, axis=1) cells = cells[mask2] hkls_out = hkls_out[mask2] #print(cells) else: msg = "Only cubic, tetragonal, hexagonal, and orthorhombic systems are supported." raise NotImplementedError(msg) return cells, hkls_out def get_d_hkl_from_cell(bravais, cells, h, k, l): """ Estimate the maximum hkl indices to consider based on the cell parameters and maximum 2theta. Args: bravais (int): Bravais lattice type (1-15) cells: cell parameters h: h index k: k index l: l index """ ltype = get_lattice_type(bravais) if ltype == 6: # cubic d = cells[:, 0] / np.sqrt(h**2 + k**2 + l**2) elif ltype == 5: # hexagonal a, c = cells[:, 0], cells[:, 1] d = 1 / np.sqrt((4/3) * (h**2 + h*k + k**2) / a**2 + l**2 / c**2) elif ltype == 4: # tetragonal a, c = cells[:, 0], cells[:, 1] d = 1 / np.sqrt((h**2 + k**2) / a**2 + l**2 / c**2) elif ltype == 3: # orthorhombic a, b, c = cells[:, 0], cells[:, 1], cells[:, 2] d = 1 / np.sqrt(h**2 / a**2 + k**2 / b**2 + l**2 / c**2) elif ltype == 2: # monoclinic a, b, c, beta = cells[:, 0], cells[:, 1], cells[:, 2], np.radians(cells[:, 3]) sin_beta = np.sin(beta) d = 1 / np.sqrt((h**2 / (a**2 * sin_beta**2)) + (k**2 / b**2) + (l**2 / (c**2 * sin_beta**2)) - (2 * h * l * np.cos(beta) / (a * c * sin_beta**2))) else: raise NotImplementedError("triclinic systems are not supported.") return d def calc_two_theta_from_cell(bravais, hkls, cells, wave_length=1.54184): """ Calculate expected 2theta values from hkls and cell parameters. Args: bravais (int): Bravais lattice type (1-15) hkls: hkl indices (np.array) cells: cell parameters wave_length: X-ray wavelength, default is Cu K-alpha """ h, k, l = hkls[:, 0], hkls[:, 1], hkls[:, 2] ltype = get_lattice_type(bravais) if ltype == 6: # cubic a = cells[0] d = a / np.sqrt(h**2 + k**2 + l**2)#; print('ddddd', d) elif ltype == 5: # hexagonal a, c = cells[0], cells[1] d = 1 / np.sqrt((4/3) * (h**2 + h*k + k**2) / a**2 + l**2 / c**2) elif ltype == 4: # tetragonal a, c = cells[0], cells[1] d = 1 / np.sqrt((h**2 + k**2) / a**2 + l**2 / c**2) elif ltype == 3: # orthorhombic a, b, c = cells[0], cells[1], cells[2] d = 1 / np.sqrt(h**2 / a**2 + k**2 / b**2 + l**2 / c**2) elif ltype == 2: # monoclinic a, b, c, beta = cells[0], cells[1], cells[2], np.radians(cells[3]) sin_beta = np.sin(beta) d = 1 / np.sqrt((h**2 / (a**2 * sin_beta**2)) + (k**2 / b**2) + (l**2 / (c**2 * sin_beta**2)) - (2 * h * l * np.cos(beta) / (a * c * sin_beta**2))) else: raise NotImplementedError("triclinic systems are not supported.") # Handle cases where sin_theta > 1 sin_theta = wave_length / (2 * d) valid = sin_theta <= 1#; print(d[~valid]) two_thetas = 2 * np.degrees(np.arcsin(sin_theta[valid])) two_thetas = np.round(two_thetas, decimals=3) two_thetas, ids = np.unique(two_thetas, return_index=True) return two_thetas, hkls[valid][ids] def get_seeds(bravais, hkls, two_thetas): """ Select all possible seed hkls from the provided hkls based on the space group. Args: bravais (int): Bravais lattice type (0-13) hkls: list of (h, k, l) tuples two_thetas: list of 2theta values Returns: seed_hkls: a list of hkls for seeding seed_thetas: corresponding two_thetas """ seed_hkls = [] seed_thetas = [] # For cubic, we can select any hkl. ltype = get_lattice_type(bravais) if ltype == 6: # cubic seed_hkls, seed_thetas = hkls, two_thetas # For hexagonal/tetragonal, select two hkls and avoid two (h,k,0) or (0,0,l) cases elif ltype in [4, 5]: # loop all possible pairs and exclude invalid ones for i in range(len(hkls)-1): h1, k1, l1 = hkls[i] for j in range(i+1, len(hkls)): h2, k2, l2 = hkls[j] if (l1 == 0 and l2 == 0): continue elif (h1 == 0 and k1 == 0) and (h2 == 0 and k2 == 0): continue seed_hkls.append((h1, k1, l1)) seed_hkls.append((h2, k2, l2)) seed_thetas.append(two_thetas[i]) seed_thetas.append(two_thetas[j]) # For orthororhombic, select three hkls and avoid (h,0,0), (0,k,0), (0,0,l) elif ltype == 3: for i in range(len(hkls)-1): h1, k1, l1 = hkls[i] for j in range(i+1, len(hkls)): h2, k2, l2 = hkls[j] for k in range(j+1, len(hkls)): h3, k3, l3 = hkls[k] if (h1 == 0 and h2 == 0 and h3 == 0): continue elif (k1 == 0 and k2 == 0 and k3 == 0): continue elif (l1 == 0 and l2 == 0 and l3 == 0): continue # Note may still have something like (111), (222), (333) seed_hkls.append((h1, k1, l1)) seed_hkls.append((h2, k2, l2)) seed_hkls.append((h3, k3, l3)) seed_thetas.append(two_thetas[i]) seed_thetas.append(two_thetas[j]) seed_thetas.append(two_thetas[k]) elif ltype == 2: # monoclinic for i in range(len(hkls)-1): h1, k1, l1 = hkls[i] for j in range(i+1, len(hkls)): h2, k2, l2 = hkls[j] for k in range(j+1, len(hkls)): h3, k3, l3 = hkls[k] for m in range(k+1, len(hkls)): h4, k4, l4 = hkls[m] if (h1 == 0 and h2 == 0 and h3 == 0 and h4 == 0): continue elif (k1 == 0 and k2 == 0 and k3 == 0 and k4 == 0): continue elif (l1 == 0 and l2 == 0 and l3 == 0 and l4 == 0): continue seed_hkls.append((h1, k1, l1)) seed_hkls.append((h2, k2, l2)) seed_hkls.append((h3, k3, l3)) seed_hkls.append((h4, k4, l4)) seed_thetas.append(two_thetas[i]) seed_thetas.append(two_thetas[j]) seed_thetas.append(two_thetas[k]) seed_thetas.append(two_thetas[m]) else: raise NotImplementedError("mono/tri-clinic systems are not supported.") return seed_hkls, seed_thetas def get_unique_thetas(xrd, bravais): ltype = get_lattice_type(bravais) if ltype == 6: # cubic unique_thetas = xrd.pxrd[:20,0] else: # deal with (001, 002, 003) for spg < 195 int_counts = [] for jj in range(1, 5): ratio = np.sin(np.radians(xrd.pxrd[jj, 0] / 2)) / np.sin(np.radians(xrd.pxrd[0, 0] / 2)) if ratio > 1.1 and abs(ratio - round(ratio)) < 0.01: int_counts.append(jj) # in case two are related if 1 not in int_counts: for jj in range(2, 10): ratio = np.sin(np.radians(xrd.pxrd[jj, 0] / 2)) / np.sin(np.radians(xrd.pxrd[1, 0] / 2)) if ratio > 1.1 and abs(ratio - round(ratio)) < 0.01: int_counts.append(jj) # if more than three ratios are close to integers, only keep the first peak if len(int_counts) > 0: unique_thetas = [] for jj in range(min(15, len(xrd.pxrd))): if jj == 0 or jj not in int_counts: unique_thetas.append(xrd.pxrd[jj, 0]) unique_thetas = np.array(unique_thetas) print('processed', unique_thetas) else: unique_thetas = xrd.pxrd[:min([15, len(xrd.pxrd)]), 0] # Remove two consecutive peaks that are very close filtered_thetas = [unique_thetas[0]] for jj in range(1, len(unique_thetas)): if abs(unique_thetas[jj] - unique_thetas[jj-1]) > 0.02: filtered_thetas.append(unique_thetas[jj]) unique_thetas = np.array(filtered_thetas) print("Final thetas:", unique_thetas) return unique_thetas def get_cell_from_multi_hkls(bravais, hkls, two_thetas, long_thetas=None, wave_length=1.54184, tolerance=0.1, use_seed=True, trial_hkls=None, max_mismatch=20): """ Estimate the cell parameters from multiple (hkl, two_theta) inputs. The idea is to use the Bragg's law to estimate the lattice parameters. We need to run multiple trials and select the best one. Args: bravais (int): Bravais lattice type (0-13) hkls: list of (h, k, l) tuples two_thetas: list of 2theta values long_thetas: array of all observed 2theta values wave_length: X-ray wavelength, default is Cu K-alpha tolerance: tolerance for matching 2theta values, default is 0.1 degrees use_seed: whether to use seed hkls for initial cell estimation trial_hkls: pre-generated trial hkls to speed up calculation max_mismatch: maximum number of mismatched peaks allowed Returns: cells: list of solutions """ if long_thetas is None: long_thetas = two_thetas if use_seed: seed_hkls, seed_thetas = get_seeds(bravais, hkls, two_thetas)#; print(seed_hkls, seed_thetas) cells, hkls = get_cell_params(bravais, seed_hkls, seed_thetas, wave_length)#; print(cells) else: cells, hkls = get_cell_params(bravais, hkls, two_thetas, wave_length)#; print(cells) if trial_hkls is None: trial_hkls = generate_possible_hkls(bravais, 100, 100, 100) #cells = np.array(cells) if len(cells) == 0: return [] # keep cells up to 4 decimal places if bravais <= 3: cells[:, -1] = np.round(cells[:, -1], decimals=2) cells[:, :3] = np.round(cells[:, :3], decimals=4) elif bravais > 12: cells = np.round(cells, decimals=5) _, unique_ids = np.unique(cells, axis=0, return_index=True) hkls = hkls[unique_ids]#; print(cells) # remove duplicates cells = cells[unique_ids] # get the maximum h from assuming the cell[-1] is (h00) d_100s = get_d_hkl_from_cell(bravais, cells, 1, 0, 0) d_010s = get_d_hkl_from_cell(bravais, cells, 0, 1, 0) d_001s = get_d_hkl_from_cell(bravais, cells, 0, 0, 1) theta_100s = 2*np.degrees(np.arcsin(wave_length / (2 * d_100s))) theta_010s = 2*np.degrees(np.arcsin(wave_length / (2 * d_010s))) theta_001s = 2*np.degrees(np.arcsin(wave_length / (2 * d_001s))) h_maxs = np.array(long_thetas[-1] / theta_100s, dtype=int); h_maxs[h_maxs > 100] = 100 k_maxs = np.array(long_thetas[-1] / theta_010s, dtype=int); k_maxs[k_maxs > 100] = 100 l_maxs = np.array(long_thetas[-1] / theta_001s, dtype=int); l_maxs[l_maxs > 100] = 100 solutions = [] for i, cell in enumerate(cells): if cell.min() <= 2.0: continue # skip too small cells h_max, k_max, l_max = h_maxs[i], k_maxs[i], l_maxs[i] mask = (trial_hkls[:,0] <= h_max) & (trial_hkls[:,1] <= k_max) & (trial_hkls[:,2] <= l_max) test_hkls = trial_hkls[mask] exp_thetas, exp_hkls = calc_two_theta_from_cell(bravais, test_hkls, cell, wave_length) if len(exp_thetas) == 0: continue errors_matrix_raw = long_thetas[:, np.newaxis] - exp_thetas[np.newaxis, :] errors_matrix = np.abs(errors_matrix_raw) within_tolerance = errors_matrix < tolerance has_obs_match = np.any(within_tolerance, axis=1) ids_matched = np.where(has_obs_match)[0] if len(ids_matched) == len(long_thetas): # Get the obs. peaks matched_peaks = [] for id in ids_matched: errors = errors_matrix[id] obs_theta = long_thetas[id] hkl_id = np.argmin(errors) error = errors_matrix_raw[id, hkl_id] matched_peaks.append((exp_hkls[hkl_id], obs_theta, error)) mis_obs_match = np.any(within_tolerance, axis=0) ids_mis_matched = np.where(~mis_obs_match)[0] mis_matched_peaks = [] for id in ids_mis_matched: hkl = exp_hkls[id] theta = exp_thetas[id] if theta < long_thetas[-1] and abs(hkl).max() < 3: mis_matched_peaks.append((hkl, theta)) if len(mis_matched_peaks) <= max_mismatch: solutions.append({ 'cell': cell, 'matched_peaks': matched_peaks, 'mis_matched_peaks': mis_matched_peaks, 'id': hkls[i], }) #if len(mis_matched_peaks) > 0: # print(cell, mis_matched_peaks)#; import sys; sys.exit() return solutions def get_cell_from_thetas(spg, long_thetas, N_add=5, max_mismatch=20, theta_tol=0.25, cell_tol=0.2, hkl_max=(2, 3, 10), max_square=20, N_batch=20, verbose=False): """ Estimate the cell parameters from multiple 2theta inputs. Args: spg (int): space group number (1-230) long_thetas: list of 2theta values N_add: number of extra peaks to consider beyond the number of hkls max_mismatch: maximum number of mismatched peaks allowed theta_tol: tolerance for matching 2theta values, default is 0.25 degrees cell_tol: tolerance for considering two cells as the same, default is 0.2 N_batch: batch size for processing guesses verbose: whether to print verbose output Returns: cells: list of solutions """ bravais = get_bravais_lattice(spg) trial_hkls = generate_possible_hkls(bravais, 50, 50, 50) unique_thetas = long_thetas group = Group(spg) h, k, l = hkl_max guesses = group.generate_hkl_guesses(h, k, l, max_square=max_square, verbose=True) guesses = np.array(guesses) print("Total guesses:", len(guesses), unique_thetas) sum_squares = np.sum(guesses**2, axis=(1,2)) sorted_indices = np.argsort(sum_squares) guesses = guesses[sorted_indices] n_peaks = len(guesses[0]) N = min([n_peaks + N_add, len(unique_thetas)]) available_peaks = long_thetas[:N] thetas = [] for peak_combo in combinations(range(N), n_peaks): thetas.extend(available_peaks[list(peak_combo)]) N_thetas = len(thetas) // n_peaks thetas = np.array(thetas) thetas = np.tile(thetas, N_batch) results = [] cell_all = [] for i in range(len(guesses)//N_batch + 1): if i == len(guesses)//N_batch: N_batch = len(guesses) - N_batch * i if N_batch == 0: break else: thetas = thetas[:N_thetas * n_peaks * N_batch] hkls_t = np.tile(guesses[N_batch*i:N_batch*(i+1)], (1, N_thetas, 1)) hkls_t = np.reshape(hkls_t, (-1, 3)) sols = get_cell_from_multi_hkls(bravais, hkls_t, thetas, long_thetas, use_seed=False, trial_hkls=trial_hkls, tolerance=theta_tol, max_mismatch=max_mismatch) for sol in sols: guess, match, mis_match = sol['id'], sol['matched_peaks'], sol['mis_matched_peaks'] if len(match) == len(long_thetas): cell1 = sol['cell'] #np.sort(np.array(sol['cell'])) d2 = np.sum(guess**2) if len(cell_all) == 0: cell_all = np.array([cell1]) if verbose: print(f"Guess: {guess}, {d2}, {cell1}, {len(mis_match)}/{len(long_thetas)}") results.append(sol) else: diffs = np.sum((cell_all - cell1)**2, axis=1) if len(cell_all[diffs < cell_tol]) == 0: if verbose: print(f"Guess: {guess}, {d2}, {cell1}, {len(mis_match)}/{len(long_thetas)}") results.append(sol) cell_all = np.vstack([cell_all, cell1]) return results class XtalManager: def __init__(self, spg, species, numIons, cell, WPs): """ Crystal Manager is used to handle crystal structure related operations. Args: spg (int): Space group number WPs (list): Wyckoff positions cell (list): Cell parameters """ self.spg = Group(spg) self.WPs = WPs self.cell = cell self.species = species self.numIons = numIons dof = 0 sites = [[] for _ in range(len(species))] for i, wp in enumerate(WPs): for _wp in wp: dof += self.spg[_wp].get_dof() sites[i].append(self.spg[_wp].get_label()) self.dof = dof self.sites = sites print(f"Space group: {spg}, Wyckoff positions: {sites}, DOF: {dof}") def generate_structure(self): """ Generate the crystal structure from the Wyckoff positions and cell parameters. """ xtal = pyxtal() xtal.from_random(3, self.spg, self.species, self.numIons, lattice = self.cell, sites=self.sites, force_pass=True) return xtal class WPManager: def __init__(self, spg, cell, composition={'Si': 1, 'O': 2}, max_wp=8, max_Z=8, max_dof=10): """ WP Manager is used to infer likely Wyckoff positions from the given space group, cell, composition, and density constraint. Args: spg (int): Space group number cell (list): Cell parameters composition (dict): Elemental composition max_wp (int): Maximum number of Wyckoff positions to consider max_Z (int): Maximum Z value to consider for volume estimation max_dof (int): Maximum degrees of freedom to consider """ from pandas import read_csv df = read_csv(rf("pyxtal", "database/spg_num_wps_raw.csv")) self.spg = spg self.df = df[df['spg'] == self.spg] self.cell = cell self.composition = composition self.comp = [composition[key] for key in composition.keys()] self.group = Group(spg) self.orders = self.group.get_orders() self.lattice = Lattice.from_1d_representation(cell, self.group.lattice_type) volume = self.lattice.volume self.max_wp = max_wp self.max_dof = max_dof vol = [0, 0] for el in composition.keys(): sp = Element(el) vol1, vol2 = 0.8*sp.covalent_radius**3, 4*sp.covalent_radius**3 #sp.vdw_radius**3 vol[0] += composition[el] * vol1 * np.pi * 4 / 3 vol[1] += composition[el] * vol2 * np.pi * 4 / 3 self.Zs = (int(np.round(volume / vol[1])), int(np.round(volume / vol[0]))) if self.Zs[1] > max_Z: self.Zs = (self.Zs[0], max_Z) print(f"Estimated Z range: {self.Zs} {volume} {vol}") def get_wyckoff_positions_bak(self): """ Infer possible Wyckoff position combinations based on the composition and Z range. """ sols = [] for Z in range(self.Zs[0], self.Zs[1]+1): comp = [n * Z for n in self.comp] wps, _, ids = self.group.list_wyckoff_combinations(comp, numWp=(0, self.max_wp)) indices = sorted(range(len(ids)), key=lambda i: sum(len(x) for x in ids[i])) ids = [ids[i] for i in indices] wps = [wps[i] for i in indices] if len(ids) > 0: #print(f"Z={Z}: Found {len(ids)} Wyckoff position combinations.") wp_lists = [] for id in ids: # Check if the combination is alternative to existing ones duplicate = False tmp = [len(self.group)-1-item for sublist in id for item in sublist] for order in self.orders: tmp_list = order[tmp].tolist() #print("Checking order:", wps[i], tmp, tmp_list) if tmp_list in wp_lists: duplicate = True #print(wps[i], "is duplicate") break if not duplicate: dof = [self.group[wp].get_dof() for sublist in id for wp in sublist] wp_lists.append(tmp) sols.append((self.spg, comp, self.lattice, id, len(tmp), sum(dof))) #print("Added:", self.spg, comp, id) print(f"Z={Z}: Kept {len(sols)} Wyckoff position combinations.") # sort sols by DOF and number of WPs sols = sorted(sols, key=lambda x: (x[5], x[4])) return sols def get_wyckoff_positions(self): """ Infer possible Wyckoff position combinations based on the composition and Z range. """ sols = [] for Z in range(self.Zs[0], self.Zs[1]+1): df_z = self.df[self.df['n_atoms'] == Z * sum(self.comp)] #print(df_z) if len(df_z) == 0: continue #print(f"Z={Z}: Found {len(df_z)} Wyckoff position combinations.") comp = [n * Z for n in self.comp] wp_lists = [] for _, row in df_z.iterrows(): ids = [int(x) for x in row['wps'].split('-')] nums = [self.group[id].multiplicity for id in ids] if len(ids) > self.max_wp: continue solutions = find_wp_assignments(comp, ids, nums) #print(comp, ids, nums, solutions)#; import sys; sys.exit() for sol in solutions: dof = [self.group[w].get_dof() for wp in sol for w in wp] #print([self.group[w].get_label() for wp in sol for w in wp]) if sum(dof) > self.max_dof: continue duplicate = False tmp = [len(self.group)-1-item for sublist in sol for item in sublist] for order in self.orders: tmp_list = order[tmp].tolist() #print("Checking order:", wps[i], tmp, tmp_list) if tmp_list in wp_lists: duplicate = True #print(wps[i], "is duplicate") break if not duplicate: wp_lists.append(tmp) sols.append((self.spg, comp, self.lattice, sol, len(sol), sum(dof))) #print("Added:", self.spg, comp, ids) print(f"Z={Z}: Kept {len(sols)} Wyckoff position combinations.") # sort sols by DOF and number of WPs #import sys; sys.exit() sols = sorted(sols, key=lambda x: (x[5], x[4])) return sols class CellManager: def __init__(self, spg, params, missing): # Store raw parameters self.raw_params = params # Sort dimensions immediately for consistent comparison (e.g. [5, 44] == [44, 5]) #self.dims = np.sort(np.array(params)) self.dims = np.array(params) self.missing = missing # Proxy for size (Area for 2D, Volume for 3D) used for sorting self.group = Group(spg) lattice = Lattice.from_1d_representation(self.dims, self.group.lattice_type) self.size_proxy = lattice.volume def is_supercell_of(self, other, tol=0.05): """Instance method: Check if 'self' is an integer multiple (supercell) of 'other'.""" ratios = self.dims / other.dims # Check if ratios are close to integers (1, 2, 3...) is_integer = np.all(np.abs(ratios - np.round(ratios)) < tol) # Check if it is actually larger (at least one dimension is > 1.01x) is_larger = np.any(np.round(ratios) > 1.01) return is_integer and is_larger def is_similar_to(self, other, tol=0.04): """Instance method: Check if 'self' is nearly identical to 'other' (duplicate).""" diff = np.abs(self.dims - other.dims) / other.dims return np.all(diff < tol) def __repr__(self): return f"Cell: {self.dims}, Missing: {self.missing}" @classmethod def consolidate(cls, raw_data, merge_tol=0.04, supercell_tol=0.05, max_solutions=5, verbose=False): """ Class method: Takes raw list of [dims, missing], instantiates objects, sorts, merges duplicates, removes supercells, and returns the clean list. """ # 1. Instantiate objects solutions = [cls(d[0], d[1], d[2]) for d in raw_data] # 2. Sort: Primary = Fewest Missing (Quality), Secondary = Smallest Size (Parsimony) solutions.sort(key=lambda x: (x.size_proxy, x.missing)) kept_solutions = [] indices_to_skip = set() print(f"{'Status':<10} | {'Dims (Sorted)':<28} | {'Missing':<8} | {'Note'}") print("-" * 75) for i in range(len(solutions)): if i in indices_to_skip: continue base = solutions[i] kept_solutions.append(base) print(f"{'KEEP':<10} | {str(base.dims):<28} | {base.missing:<8} | Best candidate") if len(kept_solutions) >= max_solutions: print(f"Reached maximum of {max_solutions} solutions, stopping further consolidation.") break # Sweep through the rest of the list to find duplicates or supercells for j in range(i + 1, len(solutions)): if j in indices_to_skip: continue candidate = solutions[j] # CHECK 1: Merge (Duplicate) if candidate.is_similar_to(base, tol=merge_tol): if candidate.missing < base.missing: if verbose: print(f"{' SWAP':<10} | {str(candidate.dims):<28} | {candidate.missing:<8} | Better than base, replacing") # Replace the last added solution (which was the old base) kept_solutions[-1] = candidate # Update base for future comparisons in this inner loop base = candidate else: # Otherwise, just drop the candidate if verbose: print(f"{' MERGE':<10} | {str(candidate.dims):<28} | {candidate.missing:<8} | Similar to base (dropped)") continue # CHECK 2: Drop (Supercell Artifact) if candidate.is_supercell_of(base, tol=supercell_tol): if candidate.missing > base.missing + 2: indices_to_skip.add(j) ratio = np.round(candidate.dims / base.dims, 1) if verbose: print(f"{' DROP':<10} | {str(candidate.dims):<28} | {candidate.missing:<8} | Supercell {ratio}") #if verbose: print(f"Consolidation: {len(kept_solutions)} unique solutions retained from {len(raw_data)} entries.") return kept_solutions if __name__ == "__main__": data = [([9, 3], [2, 2, 2, 2], [3, 3, 3, 3], 1), ([4, 4, 4, 2, 4], [10, 10, 11, 12, 13], [4, 4, 4, 4, 2], 4), ] for d in data: comp, ids, nums, n = d sols = find_wp_assignments(comp, ids, nums) print('input: ', d, '\n', sols) if False: from pyxtal import pyxtal from time import time np.set_printoptions(precision=4, suppress=True) xtal = pyxtal() data = [] for cif in [ #'pyxtal/database/cifs/JVASP-97915.cif', # Fm-3m, 0.9s #'pyxtal/database/cifs/JVASP-86205.cif', # Im-3 204, 0.1s #'pyxtal/database/cifs/JVASP-28634.cif', # P3m1, 0.1s 'pyxtal/database/cifs/JVASP-85365.cif', # P4/mmm, 0.6s 'pyxtal/database/cifs/JVASP-62168.cif', # Pnma, 33s #'pyxtal/database/cifs/JVASP-98225.cif', # P21/c, 14s #'pyxtal/database/cifs/JVASP-50935.cif', # Pm, 10s #'pyxtal/database/cifs/JVASP-28565.cif', # Cm, 100s #'pyxtal/database/cifs/JVASP-36885.cif', # Cm, 100s #'pyxtal/database/cifs/JVASP-42300.cif', # C2, 178s #'pyxtal/database/cifs/JVASP-47532.cif', # P2/m, #'pyxtal/database/cifs/JVASP-25063.cif', # bad slab #'pyxtal/database/cifs/JVASP-119184.cif', # Imm2 44 #'pyxtal/database/cifs/JVASP-141590.cif', # R-3m 166 #'pyxtal/database/cifs/JVASP-45907.cif', # R-3m 166 #'pyxtal/database/cifs/JVASP-119739.cif', # C2/m 12 ]: t0 = time() xtal.from_seed(cif) xrd = xtal.get_XRD(thetas=[0, 120], SCALED_INTENSITY_TOL=0.5) cell_ref = np.sort(np.array(xtal.lattice.encode())) long_thetas = xrd.pxrd[:20, 0] spg = xtal.group.number bravais = get_bravais_lattice(spg) print("\n", cif, xtal.lattice, xtal.group.symbol, spg) print(xrd.by_hkl(N_max=20)) # Get the a list of hkl guesses and sort them by d^2 if bravais > 10: N_add, N_batch = 3, 5 elif bravais > 2: N_add, N_batch = 5, 20 else: N_add, N_batch = 8, 20 if bravais >= 7: guesses = xtal.group.generate_hkl_guesses(2, 3, 10, max_square=101, total_square=110, verbose=True) elif spg >= 3: guesses = xtal.group.generate_hkl_guesses(2, 2, 5, max_square=29, total_square=40, verbose=True) #guesses = xtal.group.generate_hkl_guesses(2, 2, 2, max_square=29, total_square=40, verbose=True) else: if bravais == 2: # monoclinic-S guesses = xtal.group.generate_hkl_guesses(3, 3, 5, max_square=29, total_square=40, verbose=True) else: guesses = xtal.group.generate_hkl_guesses(4, 3, 4, max_square=29, total_square=35, verbose=True) #guesses = xtal.group.generate_hkl_guesses(3, 3, 3, max_square=15, total_square=36, verbose=True) guesses = np.array(guesses) print("Total guesses:", len(guesses)) sum_squares = np.sum(guesses**2, axis=(1,2)) sorted_indices = np.argsort(sum_squares) guesses = guesses[sorted_indices] if len(guesses) > 500000: guesses = guesses[:500000] #guesses = np.array([[[0, 0, 2], [1, 0, 1], [0, 1, 3]]]) #guesses = np.array([[[2, 0, 0], [1, 1, 0], [0, 0, 2], [2, 0, -2]]]) #guesses = np.array([[[0, 0, -1], [1, 1, 0], [1, 1, -1], [0, 2, -5]]]) # Check the quality of each (hkl, 2theta) solutions cell2 = np.sort(np.array(xtal.lattice.encode())) if spg <= 15 and cell2[3] > 90: cell2[3] = 180 - cell2[3] trial_hkls = generate_possible_hkls(bravais, 100, 100, 100) # Try each combination of n peaks from the first n+1 peaks unique_thetas = get_unique_thetas(xrd, bravais) n_peaks = len(guesses[0]) N = min(n_peaks + N_add, len(unique_thetas)) available_peaks = unique_thetas[:N]; print(available_peaks) thetas = [] for peak_combo in combinations(range(n_peaks + N_add), n_peaks): thetas.extend(available_peaks[list(peak_combo)]) N_thetas = len(thetas) // n_peaks thetas = np.array(thetas) thetas = np.tile(thetas, N_batch) found = False d2 = 0 cell_all = [] for i in range(len(guesses)//N_batch + 1): if i == len(guesses)//N_batch: N_batch = len(guesses) - N_batch * i if N_batch == 0: break else: thetas = thetas[:N_thetas * n_peaks * N_batch] hkls_t = np.tile(guesses[N_batch*i:N_batch*(i+1)], (1, N_thetas, 1)) hkls_t = np.reshape(hkls_t, (-1, 3))#, order='F') solutions = get_cell_from_multi_hkls(bravais, hkls_t, thetas, long_thetas, tolerance=0.2, use_seed=False, trial_hkls=trial_hkls) if i % 1000 == 0: print(f"Processed {N_batch*i}/{d2}, found {len(cell_all)} cells.") for sol in solutions: cell1 = np.sort(np.array(sol['cell'])) N_mis = len(sol['mis_matched_peaks']) guess = sol['id'] d2 = np.sum(guess**2) if len(cell_all) == 0: cell_all = np.array([np.sort(np.array(sol['cell']))]) print(f"Guess: {guess}, {d2}/{N_mis}/0 -> {cell1}") else: diffs = np.sum((cell_all - cell1)**2, axis=1) if len(cell_all[diffs < 0.1]) == 0: print(f"Guess: {guess}, {d2}/{N_mis}/{len(cell_all)} -> {cell1}") cell_all = np.vstack((cell_all, cell1)) if len(cell_all) >= 100 or np.max(cell1) > 100: # stop if find very big cells found = True break if found: break t1 = time() data.append((cif, bravais, d2, i*N_batch, len(cell_all), t1-t0)) for d in data: print(d) """ ('pyxtal/database/cifs/JVASP-97915.cif', 225, 11, 1, 0.9944178674744656, 0.8724310398101807) ('pyxtal/database/cifs/JVASP-86205.cif', 204, 4, 1, 0.9999808799880138, 0.10700225830078125) ('pyxtal/database/cifs/JVASP-28634.cif', 156, 2, 1, 0.9999999999999456, 0.12210202217102051) ('pyxtal/database/cifs/JVASP-85365.cif', 123, 16, 11, 0.999999999999978, 0.5885009765625) ('pyxtal/database/cifs/JVASP-62168.cif', 62, 34, 123, 0.9999999999999891, 32.97966909408569) ('pyxtal/database/cifs/JVASP-98225.cif', 14, 14, 3, 0.9999291925203678, 35.536349296569824) ('pyxtal/database/cifs/JVASP-50935.cif', 6, 6, 25, 0.9998350565457528, 11.00560998916626) ('pyxtal/database/cifs/JVASP-28565.cif', 8, 35, 3824, 0.9995855322890919, 490.50669598579407) ('pyxtal/database/cifs/JVASP-97915.cif', 225, 11, 1, 0.9942656034459425, 0.9070873260498047) ('pyxtal/database/cifs/JVASP-86205.cif', 204, 4, 1, 0.9997322519800832, 0.09690594673156738) ('pyxtal/database/cifs/JVASP-28634.cif', 156, 2, 1, 0.9997539680387753, 0.07663106918334961) ('pyxtal/database/cifs/JVASP-85365.cif', 123, 16, 9, 0.9997570762997596, 0.3383021354675293) ('pyxtal/database/cifs/JVASP-62168.cif', 62, 34, 15, 0.9997220764747486, 13.73779296875) ('pyxtal/database/cifs/JVASP-98225.cif', 14, 14, 1, 0.9997723881589121, 21.532269716262817) ('pyxtal/database/cifs/JVASP-50935.cif', 6, 6, 25, 0.9997130006576738, 10.676042079925537) ('pyxtal/database/cifs/JVASP-28565.cif', 8, 35, 2885, 0.9995837967820846, 218.40485000610352) ('pyxtal/database/cifs/JVASP-36885.cif', 6, 5, 25, 0.9997727973911672, 10.984601259231567) ('pyxtal/database/cifs/JVASP-42300.cif', 5, 25, 1, 0.9993642422227232, 84.00993585586548) """ ================================================ FILE: pyxtal/__init__.py ================================================ """ PyXtal: A Python library for crystal structure generation and manipulation. This module initializes the pyxtal package, providing essential imports and utility functions. """ # Standard Libraries import itertools import json from copy import deepcopy # Third-Party Libraries import numpy as np from ase import Atoms from math import gcd from pymatgen.core.structure import Molecule, Structure # PyXtal Modules from pyxtal.block_crystal import block_crystal from pyxtal.crystal import random_crystal from pyxtal.io import read_cif, structure_from_ext, write_cif from pyxtal.lattice import Lattice from pyxtal.molecule import pyxtal_molecule from pyxtal.operations import SymmOp, apply_ops, get_inverse from pyxtal.representation import representation, representation_atom from pyxtal.symmetry import Group, Wyckoff_position from pyxtal.tolerance import Tol_matrix from pyxtal.version import __version__ from pyxtal.viz import display_atomic, display_cluster, display_molecular from pyxtal.wyckoff_site import atom_site, mol_site from pyxtal.wyckoff_split import wyckoff_split from pyxtal.database.element import Element # Uncomment the following line to set the package name # name = "pyxtal" def print_logo(): """ print out the logo and version information """ print( r""" ______ _ _ _ (_____ \ \ \ / / | | _____) ) _ \ \/ / |_ ____| | | ____/ | | | ) (| _)/ _ | | | | | |_| |/ /\ \ |_( (_| | |___ |_| \__ /_/ \_\___)__|_|_____) (____/ """ ) print("\n") print("-------------------(version", __version__, ")--------------------\n") print("A Python package for random crystal generation") print("The source code is available at https://github.com/MaterSim/PyXtal") print("by Zhu's group at the University of North Carolina at Charlotte\n\n") class pyxtal: """ Class for handling atomic crystals based on symmetry constraints Examples -------- To create a new structure instance >>> from pyxtal import pyxtal >>> struc = pyxtal() one can either use pyxtal to generate a random symmetric structure >>> struc.from_random(3, 227, ['C'], [8]) or load a structure from a file or ASE atoms or Pymatgen structure object >>> struc.from_seed('diamond.cif') # as a string >>> struc.from_seed(diamond_ase) # as a ase atoms object >>> struc.from_seed(diamond_pymatgen) # as a pymatgen structure object as long as the struc is created, you can check their symmetry as follows >>> struc.get_site_labels() {'C': ['8a']} >>> struc ------Crystal from random------ Dimension: 3 Composition: C8 Group: Fd-3m (227) cubic lattice: 4.3529 4.3529 4.3529 90.0000 90.0000 90.0000 Wyckoff sites: C @ [0.1250 0.1250 0.1250], WP: 8a, Site symmetry: -4 3 m The structure object can be easily manipulated via `apply_perturbtation` or `subgroup` function >>> struc2 = struc.subgroup_once(H=141) >>> struc2 ------Crystal from Wyckoff Split------ Dimension: 3 Composition: C8 Group: I41/amd (141) tetragonal lattice: 3.3535 3.3535 4.6461 90.0000 90.0000 90.0000 Wyckoff sites: C @ [0.0000 0.2500 0.3750], WP: 4b, Site symmetry: -4 m 2 Alternatively, one can easily compute its XRD via the `pyxtal.XRD` class >>> xrd = struc.get_XRD() >>> xrd 2theta d_hkl hkl Intensity Multi 32.706 2.738 [ 1 1 1] 100.00 8 54.745 1.677 [ 2 2 0] 40.95 12 65.249 1.430 [ 3 1 1] 20.65 24 81.116 1.186 [ 4 0 0] 5.15 6 90.236 1.088 [ 3 3 1] 8.24 24 105.566 0.968 [ 4 2 2] 14.44 24 115.271 0.913 [ 5 1 1] 10.03 24 133.720 0.838 [ 4 4 0] 9.80 12 148.177 0.802 [ 5 3 1] 28.27 48 One can also try to get the transition path between two pyxtals that are symmetry related via the `get_transition` function >>> s1 = pyxtal() >>> s2 = pyxtal() >>> s1.from_seed("pyxtal/database/cifs/0-G62.cif") #structure with low symmetry >>> s2.from_seed("pyxtal/database/cifs/2-G71.cif") #structure with high symmetry >>> strucs, _, _, _, _ = s2.get_transition(s1) # get the transition from high to low >>> strucs [ ------Crystal from Transition 0 0.000------ Dimension: 3 Composition: O24Mg4W4Pb8 Group: Pnma (62) orthorhombic lattice: 11.6075 8.0526 5.8010 90.0000 90.0000 90.0000 Wyckoff sites: Mg @ [ 0.8750 0.2500 0.7500], WP [4c] Site [.m.] Pb @ [ 0.6406 0.0053 0.7856], WP [8d] Site [1] W @ [ 0.6119 0.2500 0.2483], WP [4c] Site [.m.] O @ [ 0.6292 0.0083 0.2235], WP [8d] Site [1] O @ [ 0.4966 0.2500 0.0093], WP [4c] Site [.m.] O @ [ 0.5055 0.2500 0.4897], WP [4c] Site [.m.] O @ [ 0.7308 0.2500 0.9717], WP [4c] Site [.m.] O @ [ 0.7467 0.2500 0.4570], WP [4c] Site [.m.], ------Crystal from Transition 1 0.323------ Dimension: 3 Composition: O24Mg4W4Pb8 Group: Pnma (62) orthorhombic lattice: 11.6020 8.0526 5.8038 90.0000 90.0000 90.0000 Wyckoff sites: Mg @ [ 0.8750 0.2500 0.7500], WP [4c] Site [.m.] Pb @ [ 0.6250 -0.0053 0.7500], WP [8d] Site [1] W @ [ 0.6250 0.2500 0.2500], WP [4c] Site [.m.] O @ [ 0.6250 0.0083 0.2500], WP [8d] Site [1] O @ [ 0.5158 0.2500 -0.0068], WP [4c] Site [.m.] O @ [ 0.5158 0.2500 0.5068], WP [4c] Site [.m.] O @ [ 0.7342 0.2500 0.9932], WP [4c] Site [.m.] O @ [ 0.7342 0.2500 0.5068], WP [4c] Site [.m.]] Finally, the structure can be saved to different formats >>> struc.to_file('my.cif') >>> struc.to_file('my_poscar', fmt='poscar') or to Pymatgen/ASE structure object >>> pmg_struc = struc.to_pymatgen() >>> ase_struc = struc.to_ase() or to json file >>> struc.to_json('1.json') """ def __init__(self, molecular=False, random_state=None): self.valid = False self.molecular = molecular self.standard_setting = True self.numIons = None self.numMols = None self.source = None self.formula = None self.species = None self.group = None self.lattice = None self.dim = 3 self.factor = 1.0 self.PBC = [1, 1, 1] self.random_state = np.random.default_rng(random_state) if molecular: self.molecules = [] self.mol_sites = [] else: self.atom_sites = [] def __str__(self): if self.valid: s = f"\n------Crystal from {self.source:s}------" s += f"\nDimension: {self.dim}" s += f"\nComposition: {self.formula}" # if not self.standard_setting: if self.dim < 3: symbol = self.group.symbol else: if self.molecular: if len(self.mol_sites) > 0: symbol = self.mol_sites[0].wp.get_hm_symbol() else: if len(self.atom_sites) > 0: symbol = self.atom_sites[0].wp.get_hm_symbol() s += f"\nGroup: {symbol} ({self.group.number})" s += f"\n{self.lattice}" s += "\nWyckoff sites:" if self.molecular: for wyc in self.mol_sites: s += f"\n\t{wyc}" else: for wyc in self.atom_sites: s += f"\n\t{wyc}" else: s = "\nStructure not available." return s def __repr__(self): return str(self) def get_dof(self): """ Get the number of dof for the given structures: """ sites = self.mol_sites if self.molecular else self.atom_sites dof = 0 for site in sites: dof += site.dof return self.lattice.dof + dof def get_bounds(self, vec=(2.0, 50.0), ang=(30, 150)): """ Get the number of dof for the given structures: """ bounds = self.lattice.get_bounds(vec[0], vec[1], ang[0], ang[1]) sites = self.mol_sites if self.molecular else self.atom_sites for site in sites: bounds.extend(site.get_bounds()) return bounds def get_site_labels(self): """ Get the site_labels as a dictionary """ if self.molecular: sites = self.mol_sites names = [site.molecule.name for site in sites] else: sites = self.atom_sites names = [site.specie for site in sites] dicts = {} for name, site in zip(names, sites): label = site.wp.get_label() if name not in dicts: dicts[name] = [label] else: dicts[name].append(label) return dicts def from_random( self, dim=3, group=None, species=None, numIons=None, factor=1.1, thickness=None, area=None, lattice=None, sites=None, conventional=True, t_factor=1.0, max_count=10, torsions=None, force_pass=False, block=None, num_block=None, seed=None, random_state=None, tm=None, use_hall=False, use_asu=False, ): """ The main function to generate random crystals. It calls `block_crystal` or `random_crystal` internally. Args: dim (int): dimension (0, 1, 2, 3) group (int): the group number (1-56, 1-75, 1-80, 1-230) species (list): atomic symbols for each ion type, e.g., `["Ti", "O"]`. numIons (list): the number of atoms within the unit cell, e.g., `[4, 8]`. factor (float, optional): volume factor to generate the crystal. Default is 1.1 thickness (float, optional): thickness for 2D materials area (float, optional): area for 1D/2D materials. lattice (optional): `Lattice