├── .github └── workflows │ └── testing.yml ├── .gitignore ├── COPYRIGHT.rst ├── README.rst ├── aimsgb ├── __init__.py ├── agb.py ├── grain.py ├── grain_bound.py └── utils.py ├── html_notebooks ├── POSCAR_Co2VGa ├── POSCAR_Fe ├── POSCAR_Fe_5_asym.eps ├── POSCAR_Fe_5_asym.png ├── POSCAR_Fe_5_sym.eps ├── POSCAR_Fe_5_sym.png ├── POSCAR_Fe_5_sym_2.png ├── POSCAR_Fe_5_twist.png ├── POSCAR_MgO ├── POSCAR_SrTiO3 ├── STO_5_sym.png ├── STO_5_sym_0b2t0b2t_ad.png ├── STO_5_sym_1b0t1b0t.png ├── STO_5_sym_1b0t1b0t_ad.png ├── STO_5_sym_2b0t2b0t.png ├── Symmetry_asymmetry_GB.html ├── Untitled.html ├── agb_ad.png ├── agb_c.png ├── agb_dl.png ├── agb_gb.png ├── agb_list.png ├── agb_t.png ├── agb_ua_ub.png ├── aimsgb_gb_h.png ├── aimsgb_h.png ├── aimsgb_list_h.png ├── command_line.html ├── ex2_out.png ├── figures.pptx ├── gbinformation.html ├── interface_term_GB.html ├── mixed_GB.html └── mixed_GB_MgO.png ├── setup.cfg ├── setup.py └── tests ├── input └── POSCAR_mp-13 ├── non_cubic ├── POSCAR_Ba1Fe1O3_ICSD_262132_CUB.vasp ├── POSCAR_Bi1Fe1O3_ICSD_168320_MCL.vasp ├── POSCAR_GB_Ba1Fe1O3_ICSD_262132_CUB.vasp └── POSCAR_GB_Bi1Fe1O3_ICSD_168320_MCL.vasp ├── test_grain.py └── time ├── POSCAR_a ├── POSCAR_b ├── out └── POSCAR ├── poscars ├── POSCAR_MASnI3 ├── POSCAR_SrTiO3 └── POSCAR_TiO2_Anatase ├── readme.txt └── time.py /.github/workflows/testing.yml: -------------------------------------------------------------------------------- 1 | name: Testing 2 | 3 | on: [push, pull_request] 4 | 5 | jobs: 6 | build: 7 | strategy: 8 | matrix: 9 | os: [ubuntu-latest] 10 | python-version: ["3.9", "3.10"] 11 | 12 | runs-on: ${{ matrix.os }} 13 | 14 | steps: 15 | - uses: actions/checkout@v3 16 | - name: Set up Python ${{ matrix.python-version }} 17 | uses: actions/setup-python@v4 18 | with: 19 | python-version: ${{ matrix.python-version }} 20 | cache: 'pip' 21 | cache-dependency-path: '**/setup.py' 22 | - name: Install dependencies 23 | run: | 24 | pip install -e . 25 | - name: pytest 26 | run: | 27 | pytest 28 | 29 | release: 30 | runs-on: ubuntu-latest 31 | needs: build 32 | if: github.event_name == 'release' && needs.build.result == 'success' 33 | permissions: 34 | # For pypi trusted publishing 35 | id-token: write 36 | steps: 37 | - name: Check out repo 38 | uses: actions/checkout@v3 39 | 40 | - name: Build and upload dist 41 | run: | 42 | pip install build 43 | python -m build 44 | 45 | - name: Publish to PyPi 46 | uses: pypa/gh-action-pypi-publish@release/v1 47 | with: 48 | skip-existing: true 49 | verbose: true 50 | -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- 1 | # Backup files 2 | *.bak 3 | *.orig 4 | 5 | # Byte-compiled / optimized / DLL files 6 | aimsgb.egg-info 7 | __pycache__/ 8 | *.py[cod] 9 | *$py.class 10 | 11 | # C extensions 12 | *.so 13 | 14 | # Distribution / packaging 15 | .Python 16 | build/ 17 | develop-eggs/ 18 | dist/ 19 | downloads/ 20 | eggs/ 21 | .eggs/ 22 | lib/ 23 | lib64/ 24 | parts/ 25 | sdist/ 26 | var/ 27 | wheels/ 28 | *.egg-info/ 29 | .installed.cfg 30 | *.egg 31 | MANIFEST 32 | 33 | # PyInstaller 34 | # Usually these files are written by a python script from a template 35 | # before PyInstaller builds the exe, so as to inject date/other infos into it. 36 | *.manifest 37 | *.spec 38 | 39 | # Installer logs 40 | pip-log.txt 41 | pip-delete-this-directory.txt 42 | 43 | # Unit test / coverage reports 44 | htmlcov/ 45 | .tox/ 46 | .coverage 47 | .coverage.* 48 | .cache 49 | nosetests.xml 50 | coverage.xml 51 | *.cover 52 | .hypothesis/ 53 | .pytest_cache/ 54 | 55 | # Translations 56 | *.mo 57 | *.pot 58 | 59 | # Django stuff: 60 | *.log 61 | local_settings.py 62 | db.sqlite3 63 | 64 | # Flask stuff: 65 | instance/ 66 | .webassets-cache 67 | 68 | # Scrapy stuff: 69 | .scrapy 70 | 71 | # Sphinx documentation 72 | docs/_build/ 73 | 74 | # PyBuilder 75 | target/ 76 | 77 | # Jupyter Notebook 78 | .ipynb_checkpoints 79 | 80 | # pyenv 81 | .python-version 82 | 83 | # celery beat schedule file 84 | celerybeat-schedule 85 | 86 | # SageMath parsed files 87 | *.sage.py 88 | 89 | # Environments 90 | .env 91 | .venv 92 | env/ 93 | venv/ 94 | ENV/ 95 | env.bak/ 96 | venv.bak/ 97 | 98 | # Spyder project settings 99 | .spyderproject 100 | .spyproject 101 | 102 | # Rope project settings 103 | .ropeproject 104 | 105 | # mkdocs documentation 106 | /site 107 | 108 | # mypy 109 | .mypy_cache/ 110 | -------------------------------------------------------------------------------- /COPYRIGHT.rst: -------------------------------------------------------------------------------- 1 | Copyright (C) 2018 The Regents of the University of California 2 | 3 | All Rights Reserved. Permission to copy, modify, and distribute this software and 4 | its documentation for educational, research and non-profit purposes, without fee, 5 | and without a written agreement is hereby granted, provided that the above copyright 6 | notice, this paragraph and the following three paragraphs appear in all copies. 7 | Permission to make commercial use of this software may be obtained by contacting: 8 | 9 | Office of Innovation and Commercialization 10 | 9500 Gilman Drive, Mail Code 0910 11 | University of California 12 | La Jolla, CA 92093-0910 13 | (858) 534-5815 14 | innovation@ucsd.edu 15 | 16 | This software program and documentation are copyrighted by The Regents of the 17 | University of California. The software program and documentation are supplied 18 | “as is”, without any accompanying services from The Regents. The Regents does not 19 | warrant that the operation of the program will be uninterrupted or error-free. 20 | The end-user understands that the program was developed for research purposes and 21 | is advised not to rely exclusively on the program for any reason. 22 | 23 | IN NO EVENT SHALL THE UNIVERSITY OF CALIFORNIA BE LIABLE TO ANY PARTY FOR DIRECT, 24 | INDIRECT, SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, INCLUDING LOST PROFITS, 25 | ARISING OUT OF THE USE OF THIS SOFTWARE AND ITS DOCUMENTATION, EVEN IF THE 26 | UNIVERSITY OF CALIFORNIA HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. THE 27 | UNIVERSITY OF CALIFORNIA SPECIFICALLY DISCLAIMS ANY WARRANTIES, INCLUDING, BUT NOT 28 | LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR 29 | PURPOSE. THE SOFTWARE PROVIDED HEREUNDER IS ON AN “AS IS” BASIS, AND THE UNIVERSITY 30 | OF CALIFORNIA HAS NO OBLIGATIONS TO PROVIDE MAINTENANCE, SUPPORT, UPDATES, ENHANCEMENTS, 31 | OR MODIFICATIONS. 32 | -------------------------------------------------------------------------------- /README.rst: -------------------------------------------------------------------------------- 1 | Introduction 2 | ============ 3 | aimsgb is an efficient and open-source Python library for generating atomic coordinates in periodic grain boundary models. It is designed to 4 | construct various grain boundary structures from cubic and non-cubic initial 5 | configurations. A convenient command line tool has also been provided to enable 6 | easy and fast construction of tilt and twist boundaries by assigining the degree 7 | of fit (Σ), rotation axis, grain boundary plane and initial crystal structure. 8 | 9 | We also provide a web-based GUI to access aimsgb framework: `aimsgb.org 10 | `_ 11 | 12 | Install aimsgb 13 | ============== 14 | Method 1: Use Pip 15 | ----------------- 16 | The easiest way to install aimsgb is to simply run a one-liner in pip:: 17 | 18 | pip install aimsgb 19 | 20 | Method 2: Use Git to install 21 | ---------------------------- 22 | 1. Clone the latest version from github:: 23 | 24 | git clone https://github.com/ksyang2013/aimsgb.git 25 | 26 | 2. Navigate to aimsgb folder:: 27 | 28 | cd aimsgb 29 | 30 | 3. Type in the root of the repo:: 31 | 32 | pip install . 33 | 34 | 4. or to install the package in development mode:: 35 | 36 | pip install -e . 37 | 38 | 39 | Usage 40 | ================== 41 | Refer to the `documentation 42 | `_ for more details. 43 | 44 | How to cite aimsgb 45 | ================== 46 | 47 | If you use aimsgb in your research, please consider citing the following work: 48 | 49 | Jianli Cheng, Jian Luo, Kesong Yang. *Aimsgb: An algorithm and open-source python 50 | library to generate periodic grain boundary structures.* Computational Materials 51 | Science, 2018, 155, 92-103. `doi:10.1016/j.commatsci.2018.08.029 52 | `_ 53 | 54 | 55 | Copyright 56 | ========= 57 | Copyright (C) 2018 The Regents of the University of California 58 | 59 | All Rights Reserved. Permission to copy, modify, and distribute this software and its documentation for educational, research and non-profit purposes, without fee, and without a written agreement is hereby granted, provided that the above copyright notice, this paragraph and the following three paragraphs appear in all copies. Permission to make commercial use of this software may be obtained by contacting: 60 | 61 | Office of Innovation and Commercialization 62 | 9500 Gilman Drive, Mail Code 0910 63 | University of California 64 | La Jolla, CA 92093-0910 65 | (858) 534-5815 66 | innovation@ucsd.edu 67 | 68 | This software program and documentation are copyrighted by The Regents of the University of California. The software program and documentation are supplied “as is”, without any accompanying services from The Regents. The Regents does not warrant that the operation of the program will be uninterrupted or error-free. The end-user understands that the program was developed for research purposes and is advised not to rely exclusively on the program for any reason. 69 | 70 | IN NO EVENT SHALL THE UNIVERSITY OF CALIFORNIA BE LIABLE TO ANY PARTY FOR DIRECT, INDIRECT, SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, INCLUDING LOST PROFITS, ARISING OUT OF THE USE OF THIS SOFTWARE AND ITS DOCUMENTATION, EVEN IF THE UNIVERSITY OF CALIFORNIA HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. THE UNIVERSITY OF CALIFORNIA SPECIFICALLY DISCLAIMS ANY WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE SOFTWARE PROVIDED HEREUNDER IS ON AN “AS IS” BASIS, AND THE UNIVERSITY OF CALIFORNIA HAS NO OBLIGATIONS TO PROVIDE MAINTENANCE, SUPPORT, UPDATES, ENHANCEMENTS, OR MODIFICATIONS. 71 | 72 | 73 | Authors 74 | ======= 75 | Dr. Jianli Cheng (chengjianli90@gmail.com) 76 | 77 | Prof. Kesong Yang (kesong@ucsd.edu) 78 | 79 | About the aimsgb Development Team 80 | ================================= 81 | http://materials.ucsd.edu/ 82 | -------------------------------------------------------------------------------- /aimsgb/__init__.py: -------------------------------------------------------------------------------- 1 | from .grain import * 2 | from .grain_bound import * -------------------------------------------------------------------------------- /aimsgb/agb.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python 2 | from __future__ import division 3 | 4 | import sys 5 | import argparse 6 | import numpy as np 7 | 8 | from aimsgb import Grain, GBInformation, GrainBoundary 9 | 10 | __author__ = "Jianli Cheng and Kesong YANG" 11 | __copyright__ = "Copyright (C) 2018 The Regents of the University of California" 12 | __maintainer__ = "Jianli Cheng" 13 | __email__ = "jic198@ucsd.edu" 14 | __status__ = "Production" 15 | __date__ = "January 26, 2018" 16 | aimsgb_descript = """************************************************************************************************** 17 | aimsgb - Ab-initio Interface Materials Simulation for Grain Boundaries (aimsgb.org) 18 | VERSION 0.1 2017 - 2018 19 | Aimsgb is one open-source python library to generate periodic grain boundary structures. 20 | A reference for the usage of aimsgb software is: 21 | Jianli Cheng, Jian Luo, and Kesong Yang, Aimsgb: An Algorithm and Open-Source Python Library 22 | to Generate Periodic Grain Boundary Structures, Comput. Mater. Sci. 155, 92-103, (2018). 23 | ************************************************************************************************** 24 | 25 | Aimsgb Command Line Tools 26 | """ 27 | 28 | 29 | def gb_list(args): 30 | axis = list(map(int, args.axis)) 31 | sigma = args.sigma 32 | print(GBInformation(axis, sigma).__str__()) 33 | 34 | 35 | def gb(args): 36 | axis = list(map(int, args.axis)) 37 | plane = args.plane 38 | initial_struct = None 39 | if args.filename: 40 | initial_struct = Grain.from_file(args.filename) 41 | elif args.mpid: 42 | initial_struct = Grain.from_mp_id(args.mpid) 43 | if initial_struct is None: 44 | raise ValueError("Please provide either filename or mpid.") 45 | 46 | gb = GrainBoundary(axis, args.sigma, plane, initial_struct, args.uc_a, args.uc_b) 47 | to_primitive = False if args.conventional else True 48 | structure = Grain.stack_grains(gb.grain_a, gb.grain_b, direction=gb.direction, 49 | to_primitive=to_primitive) 50 | structure.to(filename=args.out, fmt=args.fmt) 51 | print(f"CSL Matrix (det={np.linalg.det(gb.csl)}):\n{gb.csl}") 52 | print(f"{args.out} of sigma{gb.sigma}[{args.axis}]/({gb.plane_str}) is created") 53 | 54 | 55 | def main(): 56 | parser = argparse.ArgumentParser(description=aimsgb_descript, 57 | formatter_class=argparse.RawTextHelpFormatter) 58 | subparsers = parser.add_subparsers(help="command", dest="command") 59 | 60 | parser_gb_list = subparsers.add_parser( 61 | "list", help="Show the values of sigma, theta, GB plane and CSL matrix " 62 | "from a given rotation axis\nEXAMPLE: aimsgb list 001", 63 | formatter_class=argparse.RawTextHelpFormatter) 64 | parser_gb_list.add_argument("axis", metavar="rotation axis", type=str, 65 | help="The rotation axis of GB\n" 66 | "EXAMPLE: aimsgb list 001") 67 | parser_gb_list.add_argument("sigma", default=30, type=int, nargs="?", 68 | help="Set the sigma limit for on screen output " 69 | "(default: %(default)s)\n" 70 | "EXAMPLE: aimsgb list 001 100") 71 | parser_gb_list.set_defaults(func=gb_list) 72 | 73 | parser_gb = subparsers.add_parser( 74 | "gb", help="Build grain boundary based on rotation axis, sigma, GB plane, " 75 | "and input structure file.\nThe user can also specify many " 76 | "optional arguments, such grain size and interface terminations." 77 | "\nEXAMPLE1: aimsgb gb 001 5 1 2 0 -f POSCAR" 78 | "\nEXAMPLE2: aimsgb gb 001 5 1 2 0 -mp mp-13 -ua 2 -ub 3" 79 | "\nEXAMPLE3: aimsgb gb 001 5 1 2 0 -f POSCAR -ua 3 -ub 2 -dl 0b1t1b0t", 80 | formatter_class=argparse.RawTextHelpFormatter) 81 | parser_gb.add_argument("axis", metavar="rotation axis", type=str, 82 | help="The rotation axis of GB, EXAMPLE: 110") 83 | parser_gb.add_argument("sigma", type=int, 84 | help="The sigma value for grain boundary, EXAMPLE: 3") 85 | parser_gb.add_argument("plane", type=int, nargs=3, 86 | help="The GB plane for grain boundary, EXAMPLE: 1 1 0") 87 | parser_gb.add_argument("-f", "--filename", type=str, 88 | help="The initial structure file for grain boundary.") 89 | parser_gb.add_argument("-mp", "--mpid", type=str, 90 | help="The mpid to get initial structure from Materials Project.") 91 | parser_gb.add_argument("-o", "--out", type=str, default="POSCAR", 92 | help="The output filename. (default: %(default)s)") 93 | parser_gb.add_argument("-ua", "--uc_a", default=1, type=int, 94 | help="The size (uc) for grain A. (default: %(default)s)" 95 | "\nEXAMPLE: aimsgb gb 001 5 1 2 0 -f POSCAR -ua 2") 96 | parser_gb.add_argument("-ub", "--uc_b", default=1, type=int, 97 | help="The size (uc) for grain B. (default: %(default)s)" 98 | "\nEXAMPLE: aimsgb gb 001 5 1 2 0 -f POSCAR -ub 2") 99 | parser_gb.add_argument("-dl", "--delete_layer", default="0b0t0b0t", type=str, 100 | help="Delete bottom or top layers for each grain. " 101 | "(default: %(default)s)" 102 | "\nEXAMPLE: aimsgb gb 001 5 1 2 0 -f POSCAR -dl 0b1t1b0t") 103 | parser_gb.add_argument("-v", "--vacuum", default=0.0, type=float, 104 | help="Set vacuum thickness for grain boundary. " 105 | "(default: %(default)s angstrom)" 106 | "\nEXAMPLE: aimsgb gb 001 5 1 2 0 -f POSCAR -v 20") 107 | parser_gb.add_argument("-t", "--tol", default=0.25, type=float, 108 | help="Tolerance factor to determine if two " 109 | "atoms are at the same plane. " 110 | "(default: %(default)s angstrom)" 111 | "\nEXAMPLE: aimsgb gb 001 5 1 2 0 -f POSCAR -dl 0b1t1b0t -t 0.5") 112 | parser_gb.add_argument("-ad", "--add_if_dist", default=0.0, type=float, 113 | help="Add extra distance between two grains. " 114 | "(default: %(default)s angstrom)" 115 | "\nEXAMPLE: aimsgb gb 001 5 1 2 0 -f POSCAR -ad 0.5") 116 | parser_gb.add_argument("-c", "--conventional", action="store_true", 117 | help="Get conventional GB, not primitive" 118 | "\nEXAMPLE: aimsgb gb 001 5 1 2 0 -f POSCAR -c") 119 | parser_gb.add_argument("-fmt", "--fmt", default="poscar", const="poscar", 120 | nargs="?", choices=["poscar", "cif", "cssr", "json"], 121 | help="Choose the output format. (default: %(default)s)" 122 | "\nEXAMPLE: aimsgb gb 001 5 1 2 0 -f POSCAR -fmt cif") 123 | parser_gb.set_defaults(func=gb) 124 | 125 | args = parser.parse_args() 126 | 127 | try: 128 | getattr(args, "func") 129 | except AttributeError: 130 | parser.print_help() 131 | sys.exit(0) 132 | args.func(args) 133 | 134 | 135 | if __name__ == "__main__": 136 | main() 137 | -------------------------------------------------------------------------------- /aimsgb/grain.py: -------------------------------------------------------------------------------- 1 | import copy 2 | import re 3 | import warnings 4 | import numpy as np 5 | from numpy import sin, radians 6 | from functools import reduce, wraps 7 | from itertools import groupby 8 | from aimsgb.utils import reduce_vector 9 | from pymatgen.core.structure import Structure, Lattice, PeriodicSite 10 | from pymatgen.transformations.advanced_transformations import CubicSupercellTransformation 11 | from pymatgen.analysis.structure_matcher import StructureMatcher 12 | 13 | __author__ = "Jianli CHENG and Kesong YANG" 14 | __copyright__ = "Copyright 2018 University of California San Diego" 15 | __maintainer__ = "Jianli CHENG" 16 | __email__ = "jic198@ucsd.edu" 17 | __status__ = "Production" 18 | __date__ = "January 26, 2018" 19 | 20 | 21 | class Grain(Structure): 22 | """ 23 | We use the Structure class from pymatgen and add several new functions. 24 | """ 25 | @wraps(Structure.__init__) 26 | def __init__(self, *args, **kwargs): 27 | super(Structure, self).__init__(*args, **kwargs) 28 | self._sites = list(self._sites) 29 | 30 | @staticmethod 31 | def get_b_from_a(grain_a): 32 | """ 33 | Generate grain_b structure from a grain_a structure by rotating the sites in 34 | grain_a by 180 degree. 35 | """ 36 | for i in range(3): 37 | grain_b = grain_a.copy() 38 | anchor = grain_b.lattice.get_cartesian_coords(np.array([.0, .0, .0])) 39 | axis = [0, 0] 40 | axis.insert(i, 1) 41 | grain_b.rotate_sites(theta=np.radians(180), axis=axis, anchor=anchor) 42 | if grain_a != grain_b: 43 | break 44 | # grain_b = grain_a.copy() 45 | # csl_t = csl.transpose() 46 | # if sum(abs(csl_t[0]) - abs(csl_t[1])) > 0: 47 | # axis = (0, 1, 0) 48 | # else: 49 | # axis = (1, 0, 0) 50 | # anchor = grain_b.lattice.get_cartesian_coords(np.array([.0, .0, .0])) 51 | # # print(axis, anchor) 52 | # # exit() 53 | # grain_b.rotate_sites(theta=np.radians(180), axis=axis, anchor=anchor) 54 | return grain_b 55 | 56 | @classmethod 57 | def from_mp_id(cls, mp_id): 58 | """ 59 | Get a structure from Materials Project database. 60 | 61 | Args: 62 | mp_id (str): Materials Project ID. 63 | 64 | Returns: 65 | A structure object. 66 | """ 67 | from mp_api.client import MPRester 68 | 69 | mpr = MPRester() 70 | s = mpr.get_structure_by_material_id(mp_id, conventional_unit_cell=True) 71 | return cls.from_dict(s.as_dict()) 72 | 73 | def get_orthogonal_matrix(self): 74 | warnings.warn("The lattice system of the grain is not orthogonal. " 75 | "aimsgb will find a supercell of the grain structure " 76 | "that is orthogonalized. This may take a while. ") 77 | cst = CubicSupercellTransformation(force_90_degrees=True, 78 | min_length=min(self.lattice.abc)) 79 | _s = self.copy() 80 | _s = cst.apply_transformation(_s) 81 | matrix = [reduce_vector(i) for i in cst.transformation_matrix] 82 | _s = self.copy() 83 | _s.make_supercell(matrix) 84 | sm = StructureMatcher(attempt_supercell=True, primitive_cell=False) 85 | matrix = sm.get_supercell_matrix(_s, self) 86 | return np.array([reduce_vector(i) for i in matrix]) 87 | 88 | def fix_sites_in_layers(self, layer_indices, tol=0.25, direction=2): 89 | """ 90 | Fix sites in certain layers. The layer by layer direction is given by direction. 91 | This function is useful for selective dynamics calculations in VASP. 92 | 93 | Args: 94 | layer_indices (list): A list of layer indices. 95 | tol (float): Tolerance factor in Angstrom to determnine if sites are 96 | in the same layer. Default to 0.25. 97 | direction (int): Direction to sort the sites by layers. 0: a, 1: b, 2: c 98 | """ 99 | layers = self.sort_sites_in_layers(tol=tol, direction=direction) 100 | sd_sites = [] 101 | for i, l in enumerate(layers): 102 | if i in layer_indices: 103 | sd_sites.extend(zip([[False, False, False]] * len(l), [_i[1] for _i in l])) 104 | else: 105 | sd_sites.extend(zip([[True, True, True]] * len(l), [_i[1] for _i in l])) 106 | values = [i[0] for i in sorted(sd_sites, key=lambda x: x[1])] 107 | self.add_site_property("selective_dynamics", values) 108 | 109 | def make_supercell(self, scaling_matrix): 110 | """ 111 | Create a supercell. Very similar to pymatgen's Structure.make_supercell 112 | However, we need to make sure that all fractional coordinates that equal 113 | to 1 will become 0 and the lattice are redefined so that x_c = [0, 0, c] 114 | 115 | Args: 116 | scaling_matrix (3x3 matrix): The scaling matrix to make supercell. 117 | """ 118 | s = self * scaling_matrix 119 | for i, site in enumerate(s): 120 | f_coords = np.mod(site.frac_coords, 1) 121 | # The following for loop is probably not necessary. But I will leave 122 | # it here for now. 123 | for j, v in enumerate(f_coords): 124 | if abs(v - 1) < 1e-6: 125 | f_coords[j] = 0 126 | s[i] = PeriodicSite(site.specie, f_coords, site.lattice, 127 | properties=site.properties) 128 | self._sites = s.sites 129 | self._lattice = s.lattice 130 | new_lat = Lattice.from_parameters(*s.lattice.parameters) 131 | self.lattice = new_lat 132 | 133 | def delete_bt_layer(self, bt, tol=0.25, direction=2): 134 | """ 135 | Delete bottom or top layer of the structure. 136 | 137 | Args: 138 | bt (str): Specify whether it's a top or bottom layer delete. "b" 139 | means bottom layer and "t" means top layer. 140 | tol (float): Tolerance factor in Angstrom to determnine if sites are 141 | in the same layer. Default to 0.25. 142 | direction (int): Direction to sort the sites by layers. 0: a, 1: b, 2: c 143 | """ 144 | if bt == "t": 145 | l1, l2 = (-1, -2) 146 | else: 147 | l1, l2 = (0, 1) 148 | 149 | l = self.lattice.abc[direction] 150 | layers = self.sort_sites_in_layers(tol=tol, direction=direction) 151 | l_dist = abs(layers[l1][0][0].coords[direction] - layers[l2][0][0].coords[direction]) 152 | l_vector = [1, 1] 153 | l_vector.insert(direction, (l - l_dist) / l) 154 | new_lat = Lattice(self.lattice.matrix * np.array(l_vector)[:, None]) 155 | 156 | layers.pop(l1) 157 | sites = reduce(lambda x, y: np.concatenate((x, y), axis=0), layers) 158 | new_sites = [] 159 | l_dist = 0 if bt == "t" else l_dist 160 | l_vector = [0, 0] 161 | l_vector.insert(direction, l_dist) 162 | for site, _ in sites: 163 | new_sites.append(PeriodicSite(site.specie, site.coords - l_vector, 164 | new_lat, coords_are_cartesian=True)) 165 | self._sites = new_sites 166 | self._lattice = new_lat 167 | 168 | def sort_sites_in_layers(self, tol=0.25, direction=2): 169 | """ 170 | Sort the sites in a structure by layers. 171 | 172 | Args: 173 | tol (float): Tolerance factor in Angstrom to determnine if sites are 174 | in the same layer. Default to 0.25. 175 | direction (int): Direction to sort the sites by layers. 0: a, 1: b, 2: c 176 | 177 | Returns: 178 | Lists with a list of (site, index) in the same plane as one list. 179 | """ 180 | sites_indices = sorted(zip(self.sites, range(len(self))), 181 | key=lambda x: x[0].frac_coords[direction]) 182 | layers = [] 183 | for k, g in groupby(sites_indices, key=lambda x: x[0].frac_coords[direction]): 184 | layers.append(list(g)) 185 | new_layers = [] 186 | k = -1 187 | for i in range(len(layers)): 188 | if i > k: 189 | tmp = layers[i] 190 | for j in range(i + 1, len(layers)): 191 | if self.lattice.abc[direction] * abs( 192 | layers[j][0][0].frac_coords[direction] - 193 | layers[i][0][0].frac_coords[direction]) < tol: 194 | tmp.extend(layers[j]) 195 | k = j 196 | else: 197 | break 198 | new_layers.append(sorted(tmp)) 199 | # check if the 1st layer and last layer are actually the same layer 200 | # use the fractional as cartesian doesn't work for unorthonormal 201 | if self.lattice.abc[direction] * abs( 202 | new_layers[0][0][0].frac_coords[direction] + 1 - 203 | new_layers[-1][0][0].frac_coords[direction]) < tol: 204 | tmp = new_layers[0] + new_layers[-1] 205 | new_layers = new_layers[1:-1] 206 | new_layers.append(sorted(tmp)) 207 | return new_layers 208 | 209 | # def set_orthogonal_grain(self): 210 | # a, b, c = self.lattice.abc 211 | # self.lattice = Lattice.orthorhombic(a, b, c) 212 | 213 | def set_orthogonal_grain(self, direction=2): 214 | """This method was adopted from pymatgen.surface.Slab.get_orthogonal_c_slab. 215 | **Note that this breaks inherent symmetries in the grain structure.** 216 | 217 | Args: 218 | direction (int): The lattice vector that is forced to be orthogonal. 0: a, 1: b, 2: c 219 | 220 | Returns: 221 | (Grain) An orthogonalized grain structure. 222 | """ 223 | abc = list(self.lattice.matrix) 224 | _abc = copy.deepcopy(abc) 225 | _abc.pop(direction) 226 | new_c = np.cross(*_abc) 227 | new_c /= np.linalg.norm(new_c) 228 | new_c = np.dot(abc[direction], new_c) * new_c 229 | _abc.insert(direction, new_c) 230 | new_latt = Lattice(_abc) 231 | return Grain( 232 | lattice=new_latt, 233 | species=self.species_and_occu, 234 | coords=self.cart_coords, 235 | coords_are_cartesian=True, 236 | site_properties=self.site_properties 237 | ) 238 | 239 | 240 | def build_grains(self, csl, direction, uc_a=1, uc_b=1): 241 | """ 242 | Build structures for grain A and B from the coincidnet site lattice (CSL) matrix, 243 | number of unit cell of grain A and number of unit cell of grain B. Each grain 244 | is essentially a supercell of the initial structure. 245 | 246 | Args: 247 | csl (3x3 matrix): CSL matrix (scaling matrix) 248 | direction (int): Stacking direction of GB. 0: a, 1: b, 2: c 249 | uc_a (int): Number of unit cell of grain A. Default to 1. 250 | uc_b (int): Number of unit cell of grain B. Default to 1. 251 | 252 | Returns: 253 | Grain objects for grain A and B. 254 | """ 255 | csl_t = csl.transpose() 256 | # rotate along a longer axis between a and b 257 | grain_a = self.copy() 258 | grain_a.make_supercell(csl_t) 259 | # grain_a.to(filename='POSCAR_a') 260 | # exit() 261 | 262 | if not grain_a.lattice.is_orthogonal: 263 | warnings.warn("The lattice system of the grain is not orthogonal. The lattice " 264 | "will be forced to be orthogonal. **Note that this breaks inherent symmetries of the grain.**") 265 | grain_a = grain_a.set_orthogonal_grain(direction) 266 | 267 | # grain_a.to(filename='POSCAR_a') 268 | # exit() 269 | temp_a = grain_a.copy() 270 | scale_vector = [1, 1] 271 | scale_vector.insert(direction, uc_b) 272 | temp_a.make_supercell(scale_vector) 273 | grain_b = self.get_b_from_a(temp_a) 274 | # make sure that all fractional coordinates that equal to 1 will become 0 275 | grain_b.make_supercell([1, 1, 1]) 276 | 277 | scale_vector = [1, 1] 278 | scale_vector.insert(direction, uc_a) 279 | grain_a.make_supercell(scale_vector) 280 | 281 | # grain_b.to(filename='POSCAR_b') 282 | # exit() 283 | return grain_a, grain_b 284 | 285 | @classmethod 286 | def stack_grains(cls, grain_a, grain_b, vacuum=0.0, gap=0.0, direction=2, 287 | delete_layer="0b0t0b0t", tol=0.25, to_primitive=True): 288 | """ 289 | Build an interface structure by stacking two grains along a given direction. 290 | The grain_b a- and b-vectors will be forced to be the grain_a's 291 | a- and b-vectors. 292 | 293 | Args: 294 | grain_a (Grain): Substrate for the interface structure 295 | grain_b (Grain): Film for the interface structure 296 | vacuum (float): Vacuum space above the film in Angstroms. Default to 0.0 297 | gap (float): Gap between substrate and film in Angstroms. Default to 0.0 298 | direction (int): Stacking direction of the interface structure. 0: a, 1: b, 2: c. 299 | delete_layer (str): Delete top and bottom layers of the substrate and film. 300 | 8 characters in total. The first 4 characters is for the substrate and 301 | the other 4 is for the film. "b" means bottom layer and "t" means 302 | top layer. Integer represents the number of layers to be deleted. 303 | Default to "0b0t0b0t", which means no deletion of layers. The 304 | direction of top and bottom layers is based on the given direction. 305 | tol (float): Tolerance factor in Angstrom to determnine if sites are 306 | in the same layer. Default to 0.25. 307 | to_primitive (bool): Whether to get primitive structure of GB. Default to true. 308 | 309 | Returns: 310 | GB structure (Grain) 311 | """ 312 | delete_layer = delete_layer.lower() 313 | delete = re.findall('(\d+)(\w)', delete_layer) 314 | if len(delete) != 4: 315 | raise ValueError(f"'{delete_layer}' is not supported. Please make sure the format " 316 | "is 0b0t0b0t.") 317 | for i, v in enumerate(delete): 318 | for _ in range(int(v[0])): 319 | if i <= 1: 320 | grain_a.delete_bt_layer(v[1], tol, direction) 321 | else: 322 | grain_b.delete_bt_layer(v[1], tol, direction) 323 | abc_a = list(grain_a.lattice.abc) 324 | abc_b, angles = np.reshape(grain_b.lattice.parameters, (2, 3)) 325 | if direction == 1: 326 | l = (abc_a[direction] + gap) * sin(radians(angles[2])) 327 | else: 328 | l = abc_a[direction] + gap 329 | abc_a[direction] += abc_b[direction] + 2 * gap + vacuum 330 | new_lat = Lattice.from_parameters(*abc_a, *angles) 331 | a_fcoords = new_lat.get_fractional_coords(grain_a.cart_coords) 332 | 333 | grain_a = Grain(new_lat, grain_a.species, a_fcoords, site_properties=grain_a.site_properties) 334 | l_vector = [0, 0] 335 | l_vector.insert(direction, l) 336 | b_fcoords = new_lat.get_fractional_coords( 337 | grain_b.cart_coords + l_vector) 338 | grain_b = Grain(new_lat, grain_b.species, b_fcoords, site_properties=grain_b.site_properties) 339 | 340 | structure = Grain.from_sites(grain_a[:] + grain_b[:]) 341 | structure = structure.get_sorted_structure() 342 | if to_primitive: 343 | structure = structure.get_primitive_structure() 344 | 345 | return cls.from_dict(structure.as_dict()) 346 | -------------------------------------------------------------------------------- /aimsgb/grain_bound.py: -------------------------------------------------------------------------------- 1 | from __future__ import division 2 | 3 | import re 4 | import warnings 5 | import collections 6 | from tabulate import tabulate 7 | from fractions import Fraction 8 | from math import sqrt, atan, degrees, pi 9 | import numpy as np 10 | from numpy import sin, cos, ceil, radians, inner, identity 11 | from numpy.linalg import inv, det, norm, solve 12 | from pymatgen.core.lattice import Lattice 13 | from pymatgen.symmetry.analyzer import SpacegroupAnalyzer 14 | from aimsgb import Grain 15 | from aimsgb.utils import reduce_vector, co_prime, plus_minus_gen, \ 16 | is_integer, get_smallest_multiplier, reduce_integer, transpose_matrix 17 | 18 | __author__ = "Jianli Cheng, Kesong Yang" 19 | __copyright__ = "Copyright 2018, Yanggroup" 20 | __maintainer__ = "Jianli Cheng" 21 | __email__ = "jic198@ucsd.edu" 22 | __status__ = "Production" 23 | __date__ = "January 26, 2018" 24 | 25 | # SIGMA_SYMBOL = u'\u03A3' 26 | UNIMODULAR_MATRIX = np.array([identity(3), 27 | [[1, 0, 1], 28 | [0, 1, 0], 29 | [0, 1, 1]], 30 | [[1, 0, 1], 31 | [0, 1, 0], 32 | [0, 1, -1]], 33 | [[1, 0, 1], 34 | [0, 1, 0], 35 | [-1, 1, 0]], 36 | [[1, 0, 1], 37 | [1, 1, 0], 38 | [1, 1, 1]]]) 39 | STRUCTURE_MATRIX = np.array([identity(3), 40 | [[0.5, -0.5, 0], 41 | [0.5, 0.5, 0], 42 | [0.5, 0.5, 1]], 43 | [[0.5, 0.5, 0], 44 | [0, 0.5, 0.5], 45 | [0.5, 0, 0.5]]]) 46 | HEXAGONAL_001_CSL = {"5": {"012": [[1, -5, 0], [-2, -4, 0], [0, 0, -1]], 47 | "013": [[1, -7, 0], [-3, -5, 0], [0, 0, -1]]}, 48 | "13": {"023": [[ 2, -8, 0], [-3, -7, 0], [0, 0, -1]], 49 | "015": [[1, -11, 0], [-5, -7, 0], [0, 0, -1]]}, 50 | "17": {"014": [[1, 7, 0], [-3, 5, 0], [0, 0, -1]], 51 | "035": [[2, -8, 0], [-3, -7, 0], [0, 0, -1]]}, 52 | } 53 | 54 | 55 | @transpose_matrix 56 | def reduce_csl(csl): 57 | """ 58 | Reduce CSL matrix 59 | Args: 60 | csl: 3x3 matrix 61 | 62 | Returns: 63 | 3x3 CSL matrix 64 | """ 65 | csl = csl.round().astype(int) 66 | return np.array([reduce_vector(i) for i in csl]) 67 | 68 | 69 | @transpose_matrix 70 | def o_lattice_to_csl(o_lattice, n): 71 | """ 72 | The algorithm was borrowed from gosam project with slight changes. 73 | Link to the project: https://github.com/wojdyr/gosam 74 | 75 | There are two major steps: (1) Manipulate the columns of O-lattice to get 76 | an integral basis matrix for CSL: make two columns become integers and 77 | the remaining column can be multiplied by n whereby the determinant 78 | becomes sigma. (2) Simplify CSL so its vectors acquire the shortest length: 79 | decrease the integers in the matrix while keeping the determinant the same 80 | by adding other column vectors (row vectors in the following example) to a 81 | column vector. If after the addition or subtraction, the maximum value or 82 | absolute summation of added or subtracted vector is smaller than the 83 | original, then proceed the addition or subtraction. 84 | 0 0 -1 0 0 -1 0 0 -1 0 0 -1 0 0 -1 85 | 1 2 -1 -> 1 2 0 -> 1 2 0 -> 1 2 0 -> 1 2 0 86 | 1 -3 2 1 -3 2 1 -3 1 1 -3 0 2 -1 0 87 | 88 | Args: 89 | o_lattice (3x3 array): O-lattice in crystal coordinates 90 | n (int): Number of O-lattice units per CSL unit 91 | 92 | Returns: 93 | CSL matrix (3x3 array) in crystal coordinates 94 | """ 95 | csl = o_lattice.copy() 96 | if n < 0: 97 | csl[0] *= -1 98 | n *= -1 99 | while True: 100 | m = [get_smallest_multiplier(i) for i in csl] 101 | m_prod = np.prod(m) 102 | if m_prod <= n: 103 | for i in range(3): 104 | csl[i] *= m[i] 105 | if m_prod < n: 106 | assert n % m_prod == 0 107 | csl[0] *= n / m_prod 108 | break 109 | else: 110 | changed = False 111 | for i in range(3): 112 | for j in range(3): 113 | if changed or i == j or m[i] == 1 or m[j] == 1: 114 | continue 115 | a, b = (i, j) if m[i] <= m[j] else (j, i) 116 | for k in plus_minus_gen(1, m[b]): 117 | handle = csl[a] + k * csl[b] 118 | if get_smallest_multiplier(handle) < m[a]: 119 | csl[a] += k * csl[b] 120 | changed = True 121 | break 122 | if not changed: 123 | # This situation rarely happens. Not sure if this solution is 124 | # legit, as det not equals to sigma. E.g. Sigma 115[113] 125 | for i in range(3): 126 | csl[i] *= m[i] 127 | break 128 | csl = csl.round().astype(int) 129 | 130 | # Reshape CSL 131 | def simplify(l1, l2): 132 | x = abs(l1 + l2) 133 | y = abs(l1) 134 | changed = False 135 | while max(x) < max(y) or (max(x) == max(y) and sum(x) < sum(y)): 136 | l1 += l2 137 | changed = True 138 | x = abs(l1 + l2) 139 | y = abs(l1) 140 | return changed 141 | 142 | while True: 143 | changed = False 144 | for i in range(3): 145 | for j in range(3): 146 | if i != j and not changed: 147 | changed = simplify(csl[i], csl[j]) or simplify(csl[i], -csl[j]) 148 | if changed: 149 | break 150 | if not changed: 151 | break 152 | return csl 153 | 154 | 155 | @transpose_matrix 156 | def orthogonalize_csl(csl, axis): 157 | """ 158 | (1) Set the 3rd column of csl same as the rotation axis. The algorithm was 159 | borrowed from gosam project with slight changes. Link to the project: 160 | https://github.com/wojdyr/gosam 161 | (2) Orthogonalize CSL, which is essentially a Gram-Schmidt process. At the 162 | same time, we want to make sure the column vectors of orthogonalized csl 163 | has the smallest value possible. That's why we compared two different ways. 164 | csl = [v1, v2, v3], vi is the column vector 165 | u1 = v3/||v3||, y2 = v1 - (v1 . u1)u1 166 | u2 = y2/||y2||, y3 = v3 - [(v3 . u1)u1 + (v3 . u2)u2] 167 | u3 = y3/||y3|| 168 | """ 169 | axis = np.array(axis) 170 | c = solve(csl.transpose(), axis) 171 | if not is_integer(c): 172 | mult = get_smallest_multiplier(c) 173 | c *= mult 174 | c = c.round().astype(int) 175 | ind = min([(i, v) for i, v in enumerate(c) if not np.allclose(v, 0)], 176 | key=lambda x: abs(x[1]))[0] 177 | if ind != 2: 178 | csl[ind], csl[2] = csl[2].copy(), -csl[ind] 179 | c[ind], c[2] = c[2], -c[ind] 180 | 181 | csl[2] = np.dot(c, csl) 182 | if c[2] < 0: 183 | csl[1] *= -1 184 | 185 | def get_integer(vec): 186 | # Used vec = np.array(vec, dtype=float) before, but does not work for 187 | # [5.00000000e-01, -5.00000000e-01, 2.22044605e-16] in Sigma3[112] 188 | vec = np.round(vec, 12) 189 | vec_sign = np.array([1 if abs(i) == i else -1 for i in vec]) 190 | vec = list(abs(vec)) 191 | new_vec = [] 192 | if 0.0 in vec: 193 | zero_ind = vec.index(0) 194 | vec.pop(zero_ind) 195 | if 0.0 in vec: 196 | new_vec = [get_smallest_multiplier(vec) * i for i in vec] 197 | else: 198 | frac = Fraction(vec[0] / vec[1]).limit_denominator() 199 | new_vec = [frac.numerator, frac.denominator] 200 | new_vec.insert(zero_ind, 0) 201 | else: 202 | for i in range(len(vec) - 1): 203 | frac = Fraction(vec[i] / vec[i + 1]).limit_denominator() 204 | new_vec.extend([frac.numerator, frac.denominator]) 205 | if new_vec[1] == new_vec[2]: 206 | new_vec = [new_vec[0], new_vec[1], new_vec[3]] 207 | else: 208 | new_vec = reduce_vector([new_vec[0] * new_vec[2], 209 | new_vec[1] * new_vec[2], 210 | new_vec[3] * new_vec[1]]) 211 | assert is_integer(new_vec) 212 | return new_vec * vec_sign 213 | 214 | u1 = csl[2] / norm(csl[2]) 215 | y2_1 = csl[1] - np.dot(csl[1], u1) * u1 216 | c0_1 = get_integer(y2_1) 217 | y2_2 = csl[0] - np.dot(csl[0], u1) * u1 218 | c0_2 = get_integer(y2_2) 219 | if sum(abs(c0_1)) > sum(abs(c0_2)): 220 | u2 = y2_2 / norm(y2_2) 221 | y3 = csl[1] - np.dot(csl[1], u1) * u1 - np.dot(csl[1], u2) * u2 222 | csl[1] = get_integer(y3) 223 | csl[0] = c0_2 224 | else: 225 | u2 = y2_1 / norm(y2_1) 226 | y3 = csl[0] - np.dot(csl[0], u1) * u1 - np.dot(csl[0], u2) * u2 227 | csl[1] = c0_1 228 | csl[0] = get_integer(y3) 229 | for i in range(3): 230 | for j in range(i + 1, 3): 231 | if not np.allclose(np.dot(csl[i], csl[j]), 0): 232 | raise ValueError(f"Non-orthogonal basis: {csl}") 233 | return csl.round().astype(int) 234 | 235 | 236 | class GBInformation(dict): 237 | """ 238 | GBInformation object essentially consists of a dictionary with information 239 | including sigma, CSL matrix, GB plane, rotation angle and rotation matrix 240 | """ 241 | def __init__(self, axis, max_sigma, specific=False): 242 | """ 243 | Creates a GBInformation object. 244 | Args: 245 | axis ([u, v, w]): Rotation axis. 246 | max_sigma (int): The largest sigma value 247 | specific (bool): Whether collecting information for a specific sigma 248 | """ 249 | super(GBInformation, self).__init__() 250 | if max_sigma < 3: 251 | raise ValueError("Sigma should be larger than 2. '1' or '2' " 252 | "means a layer by layer epitaxial film.") 253 | 254 | axis = np.array(reduce_vector(axis)) 255 | self.axis = axis 256 | self.max_sigma = max_sigma 257 | self.specific = specific 258 | self.update(self.get_gb_info()) 259 | 260 | def __str__(self): 261 | axis_str = "".join(map(str, self.axis)) 262 | outs = [f"Grain boundary information for rotation axis: {axis_str}", 263 | f"Show the sigma values up to {self.max_sigma} (Note: * means twist GB, Theta is the rotation angle)" 264 | ] 265 | data = [] 266 | to_s = lambda x: f"{x:.2f}" 267 | for key, item in sorted(self.items()): 268 | for i, value in enumerate(item["GB plane"]): 269 | count = -1 270 | for v in value: 271 | count += 1 272 | plane_str = f"({' '.join(map(str, v))})" 273 | if v == list(self.axis): 274 | plane_str += "*" 275 | if count == 0: 276 | row = [key, to_s(self[key]["Theta"][i])] 277 | else: 278 | row = [None, None] 279 | csl = [" ".join('%2s' % k for k in j) 280 | for j in self[key]["CSL matrix"][i]] 281 | row.extend([plane_str, csl[count]]) 282 | data.append(row) 283 | outs.append(tabulate(data, numalign="center", tablefmt='orgtbl', 284 | headers=["Sigma", "Theta", "GB plane", "CSL matrix"])) 285 | return "\n".join(outs) 286 | 287 | def get_gb_info(self): 288 | """ 289 | Calculate sigma, rotation angle, GB plane, rotation matrix and CSL matrix 290 | The algorithm for getting sigma, m, n, theta is from H. Grimmer: 291 | https://doi.org/10.1107/S0108767384000246 292 | 293 | Returns: 294 | gb_info(dict) 295 | """ 296 | max_m = int(ceil(sqrt(4 * self.max_sigma))) 297 | gb_info = collections.defaultdict(dict) 298 | sigma_theta = collections.defaultdict(list) 299 | 300 | for m in range(max_m): 301 | for n in range(max_m): 302 | if not co_prime(m, n): 303 | continue 304 | sigma = self.get_sigma(m, n) 305 | if self.specific and sigma != self.max_sigma: 306 | continue 307 | if not sigma or sigma > self.max_sigma: 308 | continue 309 | theta = self.get_theta(m, n) 310 | sigma_theta[sigma].append([theta, m, n]) 311 | 312 | if not sigma_theta: 313 | raise ValueError("Cannot find any matching GB. Most likely there " 314 | f"is no sigma {self.max_sigma}{self.axis} GB.") 315 | for sigma in sigma_theta: 316 | sigma_theta[sigma] = sorted(sigma_theta[sigma], key=lambda t: t[0]) 317 | min_theta = sigma_theta[sigma][0][0] 318 | rot_matrix = self.get_rotate_matrix(min_theta) 319 | csl_matrix = self.get_csl_matrix(sigma, rot_matrix) 320 | csl = orthogonalize_csl(csl_matrix, self.axis) 321 | # Sometime when getting CSL from O-lattice, det not equals to sigma. 322 | # That's why it needs to be reduced. E.g. Sigma 115[113] 323 | csl = reduce_csl(csl) 324 | all_csl = [csl] 325 | if sorted(self.axis) == [0, 0, 1]: 326 | ind = 0 327 | while True: 328 | m, n = sigma_theta[sigma][ind][1:] 329 | ext_csl = csl.copy() 330 | for i, v in enumerate(ext_csl): 331 | if sorted(v) != [0, 0, 1]: 332 | if abs(v[0]) > abs(v[1]): 333 | ext_csl[i] = [v[0] / abs(v[0]) * m, v[1] / abs(v[1]) * n, 0] 334 | else: 335 | ext_csl[i] = [v[0] / abs(v[0]) * n, v[1] / abs(v[1]) * m, 0] 336 | if (csl == ext_csl).all(): 337 | ind += 1 338 | else: 339 | break 340 | all_csl = [csl, ext_csl] 341 | if ind: 342 | gb_info[sigma] = {"Theta": [min_theta, 90 - min_theta]} 343 | else: 344 | gb_info[sigma] = {"Theta": [90 - min_theta, min_theta]} 345 | else: 346 | gb_info[sigma] = {"Theta": [min_theta]} 347 | 348 | gb_info[sigma].update({"GB plane": [[list(j) for j in i.transpose()] 349 | for i in all_csl], 350 | "Rotation matrix": rot_matrix, "CSL matrix": all_csl}) 351 | return gb_info 352 | 353 | def get_theta(self, m, n): 354 | """ 355 | Calculate rotation angle from m, n 356 | 357 | Args: 358 | m (int) 359 | n (int) 360 | 361 | Returns: 362 | theta 363 | """ 364 | try: 365 | return degrees(2 * atan(n * sqrt(inner(self.axis, self.axis)) / m)) 366 | except ZeroDivisionError: 367 | return degrees(pi) 368 | 369 | def get_sigma(self, m, n): 370 | """ 371 | Calculate sigma from m, n 372 | 373 | Args: 374 | m (int) 375 | n (int) 376 | 377 | Returns: 378 | sigma 379 | """ 380 | sigma = m ** 2 + n ** 2 * inner(self.axis, self.axis) 381 | alph = 1 382 | while sigma != 0 and sigma % 2 == 0: 383 | alph *= 2 384 | sigma //= 2 385 | return sigma if sigma > 1 else None 386 | 387 | def get_rotate_matrix(self, angle): 388 | """ 389 | use Rodrigues' rotation formula to get rotation matrix 390 | https://en.wikipedia.org/wiki/Rodrigues%27_rotation_formula 391 | """ 392 | rotate_axis = np.array(self.axis / sqrt(inner(self.axis, self.axis))) 393 | angle = radians(angle) 394 | k_matrix = np.array([[0, -rotate_axis[2], rotate_axis[1]], 395 | [rotate_axis[2], 0, -rotate_axis[0]], 396 | [-rotate_axis[1], rotate_axis[0], 0]]) 397 | return identity(3) + k_matrix * sin(angle) + \ 398 | np.dot(k_matrix, k_matrix) * (1 - cos(angle)) 399 | 400 | def get_csl_matrix(self, sigma, rotate_matrix): 401 | """ 402 | Calculate CSL matrix from sigma and rotation matrix. The algorithm is 403 | from H. Grimmer et al. https://doi.org/10.1107/S056773947400043X 404 | For the structure matrix, we will use the identity matrix. Since for 405 | the initial structure that is not primitive cubic, we will transform it 406 | to conventional standard cell. 407 | Args: 408 | sigma (int): Degree of fit 409 | rotate_matrix (3x3 matrix): Rotation matrix 410 | 411 | Returns: 412 | 3x3 CSL matrix 413 | """ 414 | s = STRUCTURE_MATRIX[0] 415 | for u in UNIMODULAR_MATRIX: 416 | t = np.eye(3) - np.dot(np.dot(np.dot(u, inv(s)), inv(rotate_matrix)), s) 417 | if abs(det(t)) > 1e-6: 418 | break 419 | o_lattice = np.round(inv(t), 12) 420 | n = np.round(sigma / det(o_lattice), 6) 421 | csl_matrix = o_lattice_to_csl(o_lattice, n) 422 | return csl_matrix 423 | 424 | 425 | class GrainBoundary(object): 426 | """ 427 | A grain boundary (GB) object. The initial structure can be cubic or non-cubic 428 | crystal. If non-cubic, the crystal will be transferred to conventional cell. 429 | The generated GB could be either tilted or twisted based on the given GB 430 | plane. If the GB plane is parallel to the rotation axis, the generated GB 431 | will be a twisted one. Otherwise, tilted. 432 | """ 433 | def __init__(self, axis, sigma, plane, initial_struct, uc_a=1, uc_b=1): 434 | """ 435 | Build grain boundary based on rotation axis, sigma, GB plane, grain size, 436 | if_model and vacuum thickness. 437 | 438 | Args: 439 | axis ([u, v, w]): Rotation axis. 440 | sigma (int): The area ratio between the unit cell of CSL and the 441 | given crystal lattice. 442 | plane ([h, k, l]): Miller index of GB plane. If the GB plane is parallel 443 | to the rotation axis, the generated GB will be a twist GB. If they 444 | are perpendicular, the generated GB will be a tilt GB. 445 | initial_struct (Grain): Initial input structure. Must be an 446 | object of Grain 447 | uc_a (int): Number of unit cell of grain A. Default to 1. 448 | uc_b (int): Number of unit cell of grain B. Default to 1. 449 | """ 450 | if not isinstance(initial_struct, Grain): 451 | raise ValueError("The input 'initial_struct' must be an object " 452 | "of Grain.") 453 | self.axis = axis 454 | self.plane = list(plane) 455 | self.plane_str = " ".join(map(str, self.plane)) 456 | 457 | if sigma % 2 == 0: 458 | reduce_sigma = reduce_integer(sigma) 459 | warnings.warn( 460 | f"{sigma} is an even number. However sigma must be an odd number. " 461 | f"We will choose sigma={reduce_sigma}.", 462 | RuntimeWarning) 463 | sigma = reduce_sigma 464 | self.sigma = sigma 465 | self.gb_info = GBInformation(self.axis, self.sigma, specific=True) 466 | self.csl = None 467 | for i, v in enumerate(self.gb_info[self.sigma]["GB plane"]): 468 | if self.plane in v: 469 | self.csl = self.gb_info[self.sigma]["CSL matrix"][i] 470 | if self.csl is None: 471 | avail_plane = "', '".join(["', '".join([" ".join(map(str, j)) for j in i]) 472 | for i in self.gb_info[self.sigma]["GB plane"]]) 473 | raise ValueError(f"The given GB plane '{self.plane_str}' cannot be realized. Choose " 474 | f"the plane in ['{avail_plane}']") 475 | self.direction = None 476 | for i, v in enumerate(self.csl.transpose()): 477 | if self.plane == list(v): 478 | self.direction = i 479 | new_s = SpacegroupAnalyzer(initial_struct).get_conventional_standard_structure() 480 | initial_struct = Grain.from_sites(new_s[:]) 481 | 482 | if SpacegroupAnalyzer(initial_struct).get_lattice_type() in ['hexagonal', 'rhombohedral']: 483 | axis_str = "".join(map(str, sorted(self.axis))) 484 | if axis_str == '001': 485 | _plane_str = "".join(map(str, sorted(map(abs, self.plane)))) 486 | if HEXAGONAL_001_CSL.get(str(self.sigma), {}).get(_plane_str): 487 | self.csl = np.array(HEXAGONAL_001_CSL.get(str(self.sigma), {}).get(_plane_str)) 488 | 489 | self._grain_a, self._grain_b = initial_struct.build_grains( 490 | self.csl, self.direction, uc_a, uc_b) 491 | 492 | @property 493 | def rot_matrix(self): 494 | """ 495 | Rotation matrix for calculating CSL matrix 496 | """ 497 | return self.gb_info[self.sigma]["Rotation matrix"] 498 | 499 | @property 500 | def theta(self): 501 | """ 502 | Rotation angle for calculating rotation matrix and to bring two grains 503 | into a perfect match 504 | """ 505 | return self.gb_info[self.sigma]["Theta"] 506 | 507 | # @property 508 | # def csl(self): 509 | # """ 510 | # CSL matrix 511 | # """ 512 | # for i, v in enumerate(self.gb_info[self.sigma]["GB plane"]): 513 | # if self.plane in v: 514 | # return self.gb_info[self.sigma]["CSL matrix"][i] 515 | # avail_plane = ", ".join([", ".join([" ".join(map(str, j)) for j in i]) 516 | # for i in self.gb_info[self.sigma]["GB plane"]]) 517 | # raise ValueError(f"The given GB plane '{self.plane_str}' cannot be realized. Choose " 518 | # f"the plane in [{avail_plane}]") 519 | 520 | @property 521 | def grain_a(self): 522 | """ 523 | Grain class instance for grain A 524 | """ 525 | return self._grain_a 526 | 527 | @property 528 | def grain_b(self): 529 | """ 530 | Grain class instance for grain B 531 | """ 532 | return self._grain_b 533 | 534 | def build_gb(self, vacuum=0.0, add_if_dist=0.0, to_primitive=True, 535 | delete_layer="0b0t0b0t", tol=0.25): 536 | """ 537 | Build the GB based on the given crystal, uc of grain A and B, if_model, 538 | vacuum thickness, distance between two grains and tolerance factor. 539 | Args: 540 | vacuum (float), Angstrom: Vacuum thickness for GB. 541 | Default to 0.0 542 | add_if_dist (float), Angstrom: Add extra distance at the interface 543 | between two grains. 544 | Default to 0.0 545 | to_primitive (bool): Whether to get primitive structure of GB. 546 | Default to true. 547 | delete_layer (str): Delete interface layers on both sides of each grain. 548 | 8 characters in total. The first 4 characters is for grain A and 549 | the other 4 is for grain B. "b" means bottom layer and "t" means 550 | top layer. Integer represents the number of layers to be deleted. 551 | Default to "0b0t0b0t", which means no deletion of layers. The 552 | direction of top and bottom layers is based on direction. 553 | tol (float), Angstrom: Tolerance factor to determine whether two 554 | atoms are at the same plane. 555 | Default to 0.25 556 | Returns: 557 | GB structure (Grain) 558 | """ 559 | warnings.warn("The build_gb method is deprecated. Please use Grain.stack_grains methode instead.") 560 | 561 | ind = self.direction 562 | delete_layer = delete_layer.lower() 563 | delete = re.findall('(\d+)(\w)', delete_layer) 564 | if len(delete) != 4: 565 | raise ValueError(f"'{delete_layer}' is not supported. Please make sure the format " 566 | "is 0b0t0b0t.") 567 | for i, v in enumerate(delete): 568 | for j in range(int(v[0])): 569 | if i <= 1: 570 | self.grain_a.delete_bt_layer(v[1], tol, ind) 571 | else: 572 | self.grain_b.delete_bt_layer(v[1], tol, ind) 573 | abc_a = list(self.grain_a.lattice.abc) 574 | abc_b, angles = np.reshape(self.grain_b.lattice.parameters, (2, 3)) 575 | if ind == 1: 576 | l = (abc_a[ind] + add_if_dist) * sin(radians(angles[2])) 577 | else: 578 | l = abc_a[ind] + add_if_dist 579 | abc_a[ind] += abc_b[ind] + 2 * add_if_dist + vacuum 580 | new_lat = Lattice.from_parameters(*abc_a, *angles) 581 | a_fcoords = new_lat.get_fractional_coords(self.grain_a.cart_coords) 582 | 583 | grain_a = Grain(new_lat, self.grain_a.species, a_fcoords) 584 | l_vector = [0, 0] 585 | l_vector.insert(ind, l) 586 | b_fcoords = new_lat.get_fractional_coords( 587 | self.grain_b.cart_coords + l_vector) 588 | grain_b = Grain(new_lat, self.grain_b.species, b_fcoords) 589 | 590 | gb = Grain.from_sites(grain_a[:] + grain_b[:]) 591 | gb = gb.get_sorted_structure() 592 | if to_primitive: 593 | gb = gb.get_primitive_structure() 594 | return gb 595 | -------------------------------------------------------------------------------- /aimsgb/utils.py: -------------------------------------------------------------------------------- 1 | from __future__ import division 2 | 3 | import numpy as np 4 | from numpy.linalg import norm 5 | from functools import wraps, reduce 6 | try: 7 | from math import gcd as pygcd 8 | except ImportError: 9 | from fractions import gcd as pygcd 10 | 11 | __author__ = "Jianli Cheng, Kesong Yang" 12 | __copyright__ = "Copyright 2018, Yanggroup" 13 | __maintainer__ = "Jianli Cheng" 14 | __email__ = "jic198@ucsd.edu" 15 | __status__ = "Production" 16 | __date__ = "January 26, 2018" 17 | 18 | 19 | def reduce_vector(vector): 20 | """ 21 | Reduce a vector 22 | """ 23 | d = abs(reduce(gcd, vector)) 24 | vector = tuple([int(i / d) for i in vector]) 25 | 26 | return vector 27 | 28 | 29 | def co_prime(a, b): 30 | """ 31 | Check if two integers are co-prime 32 | """ 33 | return gcd(a, b) in (0, 1) 34 | 35 | 36 | def plus_minus_gen(start, end): 37 | """ 38 | Generate a list of plus and minus alternating integers 39 | """ 40 | for i in range(start, end): 41 | yield i 42 | yield -i 43 | 44 | 45 | def is_integer(a, tol=1e-5): 46 | """ 47 | Check whether the number is integer 48 | """ 49 | return norm(abs(a - np.round(a))) < tol 50 | 51 | 52 | def get_smallest_multiplier(a, max_n=10000): 53 | """ 54 | Get the smallest multiplier to make the list with all integers 55 | Args: 56 | a (list): A list of numbers 57 | max_n (int): The up limit to search multiplier 58 | 59 | Returns: 60 | The smallest integer multiplier 61 | """ 62 | a = np.array(a) 63 | for i in range(1, max_n): 64 | if is_integer(i * a): 65 | return i 66 | raise ValueError("Cannot find an integer matrix with multiplier " 67 | "searched already up to %s" % max_n) 68 | 69 | 70 | def reduce_integer(integer): 71 | """ 72 | Get the odd number for an integer 73 | """ 74 | while gcd(integer, 2) != 1: 75 | integer //= 2 76 | return integer 77 | 78 | 79 | def gcd(*numbers): 80 | """ 81 | Get a greatest common divisor for a list of numbers 82 | """ 83 | n = numbers[0] 84 | for i in numbers: 85 | n = pygcd(n, i) 86 | return n 87 | 88 | 89 | def transpose_matrix(func): 90 | """ 91 | Transpose the first argument and the return value. 92 | Args: 93 | func: The function that uses transpose_matrix as a decorator. 94 | """ 95 | 96 | @wraps(func) 97 | def transpose(*args, **kwargs): 98 | args_list = list(args) 99 | args_list[0] = args_list[0].transpose() 100 | matrix = func(*args_list, **kwargs) 101 | return matrix.transpose() 102 | 103 | return transpose 104 | -------------------------------------------------------------------------------- /html_notebooks/POSCAR_Co2VGa: -------------------------------------------------------------------------------- 1 | Co2V1Ga1_A2BC.001:cF16,Fm-3m#225:FCC [C [FCC,FCC,cF16] (STD_PRIM doi:10.1016/j.commatsci.2010.05.010) 2 | 1.224745 3 | 0.00000000000000 2.35106412454768 2.35106412454768 4 | 2.35106412454768 0.00000000000000 2.35106412454768 5 | 2.35106412454768 2.35106412454768 0.00000000000000 6 | Co V Ga 7 | 2 1 1 8 | Direct(4) [A2B1C1] 9 | 0.25000000000000 0.25000000000000 0.25000000000000 Co 10 | 0.75000000000000 0.75000000000000 0.75000000000000 Co 11 | 0.50000000000000 0.50000000000000 0.50000000000000 V 12 | 0.00000000000000 0.00000000000000 0.00000000000000 Ga 13 | -------------------------------------------------------------------------------- /html_notebooks/POSCAR_Fe: -------------------------------------------------------------------------------- 1 | Fe2 2 | 1.0 3 | 2.8481159210 0.0000000000 0.0000000000 4 | 0.0000000000 2.8481159210 0.0000000000 5 | 0.0000000000 0.0000000000 2.8481159210 6 | Fe 7 | 2 8 | Direct 9 | 0.000000000 0.000000000 0.000000000 10 | 0.500000000 0.500000000 0.500000000 11 | -------------------------------------------------------------------------------- /html_notebooks/POSCAR_Fe_5_asym.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ksyang2013/aimsgb/86e64e967c7e996096f148b1148040989fe8e7a0/html_notebooks/POSCAR_Fe_5_asym.png -------------------------------------------------------------------------------- /html_notebooks/POSCAR_Fe_5_sym.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/ksyang2013/aimsgb/86e64e967c7e996096f148b1148040989fe8e7a0/html_notebooks/POSCAR_Fe_5_sym.png -------------------------------------------------------------------------------- /html_notebooks/POSCAR_Fe_5_sym_2.png: -------------------------------------------------------------------------------- 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-------------------------------------------------------------------------------- 1 | from setuptools import setup, find_namespace_packages 2 | 3 | 4 | long_desc = """ 5 | Introduction 6 | ============ 7 | aimsgb, an efficient and open-source Python library for generating atomic coordinates in periodic grain boundary models. It is designed to 8 | construct various grain boundary structures from cubic and non-cubic initial 9 | configurations. A convenient command line tool has also been provided to enable 10 | easy and fast construction of tilt and twist boundaries by assigining the degree 11 | of fit (Σ), rotation axis, grain boundary plane and initial crystal structure. 12 | aimsgb is expected to greatly accelerate the theoretical investigation of 13 | grain boundary properties and facilitate the experimental analysis of grain 14 | boundary structures as well. 15 | 16 | A reference for the usage of aimsGB software is: 17 | Jianli Cheng, Jian Luo, and Kesong Yang, Aimsgb: An Algorithm and OPen-Source Python Library to Generate Periodic Grain Boundary Structures, Comput. Mater. Sci. 155, 92-103, (2018). 18 | DOI:10.1016/j.commatsci.2018.08.029 19 | 20 | Install aimsgb 21 | ============== 22 | 1. Clone the latest version from github:: 23 | 24 | git clone git@github.com:ksyang2013/aimsgb.git 25 | 26 | 2. Navigate to aimsgb folder:: 27 | 28 | cd aimsgb 29 | 30 | 3. Type in the root of the repo:: 31 | 32 | pip install . 33 | 34 | 4. or to install the package in development mode:: 35 | 36 | pip install -e . 37 | 38 | 39 | How to cite aimsgb 40 | ================== 41 | 42 | If you use aimsgb in your research, please consider citing the following work: 43 | 44 | Jianli Cheng, Jian Luo, Kesong Yang. *Aimsgb: An algorithm and open-source python 45 | library to generate periodic grain boundary structures.* Computational Materials 46 | Science, 2018, 155, 92-103. `doi:10.1016/j.commatsci.2018.08.029 47 | `_ 48 | 49 | 50 | Copyright 51 | ========= 52 | Copyright (C) 2018 The Regents of the University of California 53 | 54 | All Rights Reserved. Permission to copy, modify, and distribute this software and its documentation for educational, research and non-profit purposes, without fee, and without a written agreement is hereby granted, provided that the above copyright notice, this paragraph and the following three paragraphs appear in all copies. Permission to make commercial use of this software may be obtained by contacting: 55 | 56 | Office of Innovation and Commercialization 57 | 9500 Gilman Drive, Mail Code 0910 58 | University of California 59 | La Jolla, CA 92093-0910 60 | (858) 534-5815 61 | innovation@ucsd.edu 62 | 63 | This software program and documentation are copyrighted by The Regents of the University of California. The software program and documentation are supplied “as is”, without any accompanying services from The Regents. The Regents does not warrant that the operation of the program will be uninterrupted or error-free. The end-user understands that the program was developed for research purposes and is advised not to rely exclusively on the program for any reason. 64 | 65 | IN NO EVENT SHALL THE UNIVERSITY OF CALIFORNIA BE LIABLE TO ANY PARTY FOR DIRECT, INDIRECT, SPECIAL, INCIDENTAL, OR CONSEQUENTIAL DAMAGES, INCLUDING LOST PROFITS, ARISING OUT OF THE USE OF THIS SOFTWARE AND ITS DOCUMENTATION, EVEN IF THE UNIVERSITY OF CALIFORNIA HAS BEEN ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. THE UNIVERSITY OF CALIFORNIA SPECIFICALLY DISCLAIMS ANY WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE. THE SOFTWARE PROVIDED HEREUNDER IS ON AN “AS IS” BASIS, AND THE UNIVERSITY OF CALIFORNIA HAS NO OBLIGATIONS TO PROVIDE MAINTENANCE, SUPPORT, UPDATES, ENHANCEMENTS, OR MODIFICATIONS. 66 | 67 | 68 | Authors 69 | ======= 70 | Dr. Jianli Cheng (jic198@ucsd.edu) 71 | New Email: jianlicheng@lbl.gov 72 | 73 | Prof. Kesong Yang (kesong@ucsd.edu) 74 | 75 | About the aimsgb Development Team 76 | ================================= 77 | http://materials.ucsd.edu/ 78 | """ 79 | 80 | setup( 81 | name="aimsgb", 82 | packages=find_namespace_packages(exclude=["*.tests"]), 83 | version="1.1.1", 84 | python_requires=">=3.9", 85 | setup_requires=["setuptools>=18.0"], 86 | install_requires=["pymatgen", "mp_api", "numpy", "pytest"], 87 | include_package_data=True, 88 | author="Jianli Cheng and Kesong YANG", 89 | maintainer="Jianli Cheng, Sicong JIANG, and Kesong YANG", 90 | maintainer_email="chengjianli90@gmail.com, sij014@ucsd.edu, kesong@ucsd.edu", 91 | url="http://aimsgb.org", 92 | description="aimsgb is a python library for generatng the atomic " 93 | "coordinates of periodic grain boundaries." 94 | "Copyright © 2018 The Regents of the University of California." 95 | "All Rights Reserved. See more in Copyright.", 96 | long_description=long_desc, 97 | keywords=["material science", "grain boundary", "molecular simulation"], 98 | classifiers=[ 99 | "Programming Language :: Python :: 3", 100 | "Programming Language :: Python :: 3.9", 101 | "Programming Language :: Python :: 3.10", 102 | "Development Status :: 4 - Beta", 103 | "Intended Audience :: Science/Research", 104 | "Operating System :: OS Independent", 105 | "Topic :: Scientific/Engineering :: Physics", 106 | "Topic :: Scientific/Engineering :: Chemistry", 107 | "Topic :: Software Development :: Libraries :: Python Modules" 108 | ], 109 | entry_points={ 110 | 'console_scripts': [ 111 | 'aimsgb = aimsgb.agb:main', 112 | ] 113 | } 114 | ) 115 | -------------------------------------------------------------------------------- /tests/input/POSCAR_mp-13: -------------------------------------------------------------------------------- 1 | Fe2 2 | 1.0 3 | 2.8630354989499160 0.0000000000000000 0.0000000000000002 4 | -0.0000000000000002 2.8630354989499160 0.0000000000000002 5 | 0.0000000000000000 0.0000000000000000 2.8630354989499160 6 | Fe 7 | 2 8 | direct 9 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 Fe 10 | 0.5000000000000000 0.5000000000000000 0.5000000000000000 Fe 11 | -------------------------------------------------------------------------------- /tests/non_cubic/POSCAR_Ba1Fe1O3_ICSD_262132_CUB.vasp: -------------------------------------------------------------------------------- 1 | Ba1Fe1O3 [CUB,CUB,cP5] (STD_PRIM doi:1 2 | 1.000000 3 | 4.02859079194044 0.00000000000000 0.00000000000000 4 | 0.00000000000000 4.02859079194044 0.00000000000000 5 | 0.00000000000000 0.00000000000000 4.02859079194044 6 | 1 1 3 7 | Direct(5) [A1B1C3] 8 | 0.00000000000000 0.00000000000000 0.00000000000000 Ba 9 | 0.50000000000000 0.50000000000000 0.50000000000000 Fe 10 | 0.50000000000000 0.50000000000000 0.00000000000000 O 11 | 0.00000000000000 0.50000000000000 0.50000000000000 O 12 | 0.50000000000000 0.00000000000000 0.50000000000000 O 13 | -------------------------------------------------------------------------------- /tests/non_cubic/POSCAR_Bi1Fe1O3_ICSD_168320_MCL.vasp: -------------------------------------------------------------------------------- 1 | Bi1Fe1O3 [MCLC,MCLC1,mS10] (STD_PRIM d 2 | 1.000000 3 | 2.81580594547088 2.88009790467776 0.01719255142612 4 | -2.81580594547088 2.88009790467776 0.01719255142612 5 | 0.00000000000000 0.16891747300858 4.19668994398087 6 | 1 1 3 7 | Direct(5) [A1B1C3] 8 | 0.06089887272473 0.06089887272473 0.07015439754459 Bi 9 | 0.48473684850439 0.48473684850439 0.49168683519713 Fe 10 | 0.43933941353938 0.43933941353938 0.95122111434379 O 11 | 0.96764212296241 0.44458274226909 0.42331882645724 O 12 | 0.44458274226909 0.96764212296241 0.42331882645724 O 13 | -------------------------------------------------------------------------------- /tests/non_cubic/POSCAR_GB_Ba1Fe1O3_ICSD_262132_CUB.vasp: -------------------------------------------------------------------------------- 1 | Ba10 Fe10 O30 2 | 1.0 3 | 9.008203 0.000000 0.000000 4 | -0.000000 18.016406 0.000000 5 | 0.000000 0.000000 4.028591 6 | Ba Fe O 7 | 10 10 30 8 | direct 9 | 0.000000 0.000000 0.000000 Ba 10 | 0.400000 0.100000 0.000000 Ba 11 | 0.200000 0.300000 0.000000 Ba 12 | 0.800000 0.200000 0.000000 Ba 13 | 0.600000 0.400000 0.000000 Ba 14 | 0.000000 0.500000 -0.000000 Ba 15 | 0.600000 0.600000 -0.000000 Ba 16 | 0.800000 0.800000 -0.000000 Ba 17 | 0.200000 0.700000 -0.000000 Ba 18 | 0.400000 0.900000 -0.000000 Ba 19 | 0.100000 0.150000 0.500000 Fe 20 | 0.500000 0.250000 0.500000 Fe 21 | 0.300000 0.450000 0.500000 Fe 22 | 0.900000 0.350000 0.500000 Fe 23 | 0.700000 0.050000 0.500000 Fe 24 | 0.900000 0.650000 0.500000 Fe 25 | 0.500000 0.750000 0.500000 Fe 26 | 0.700000 0.950000 0.500000 Fe 27 | 0.100000 0.850000 0.500000 Fe 28 | 0.300000 0.550000 0.500000 Fe 29 | 0.100000 0.150000 0.000000 O 30 | 0.500000 0.250000 0.000000 O 31 | 0.300000 0.450000 0.000000 O 32 | 0.900000 0.350000 0.000000 O 33 | 0.700000 0.050000 0.000000 O 34 | 0.900000 0.100000 0.500000 O 35 | 0.300000 0.200000 0.500000 O 36 | 0.100000 0.400000 0.500000 O 37 | 0.700000 0.300000 0.500000 O 38 | 0.500000 0.000000 0.500000 O 39 | 0.200000 0.050000 0.500000 O 40 | 0.600000 0.150000 0.500000 O 41 | 0.400000 0.350000 0.500000 O 42 | -0.000000 0.250000 0.500000 O 43 | 0.800000 0.450000 0.500000 O 44 | 0.900000 0.650000 -0.000000 O 45 | 0.500000 0.750000 -0.000000 O 46 | 0.700000 0.950000 -0.000000 O 47 | 0.100000 0.850000 -0.000000 O 48 | 0.300000 0.550000 -0.000000 O 49 | 0.100000 0.600000 0.500000 O 50 | 0.700000 0.700000 0.500000 O 51 | 0.900000 0.900000 0.500000 O 52 | 0.300000 0.800000 0.500000 O 53 | 0.500000 0.500000 0.500000 O 54 | 0.800000 0.550000 0.500000 O 55 | 0.400000 0.650000 0.500000 O 56 | 0.600000 0.850000 0.500000 O 57 | 0.000000 0.750000 0.500000 O 58 | 0.200000 0.950000 0.500000 O 59 | -------------------------------------------------------------------------------- /tests/non_cubic/POSCAR_GB_Bi1Fe1O3_ICSD_168320_MCL.vasp: -------------------------------------------------------------------------------- 1 | Fe20 Bi20 O60 2 | 1.0 3 | 12.812343 0.000000 -0.532037 4 | 0.435586 25.292137 -0.532037 5 | 0.000000 0.000000 4.200088 6 | Fe Bi O 7 | 20 20 60 8 | direct 9 | 0.906105 0.101526 0.491687 Fe 10 | 0.306105 0.201526 0.491687 Fe 11 | 0.106105 0.401526 0.491687 Fe 12 | 0.706105 0.301526 0.491687 Fe 13 | 0.506105 0.001526 0.491687 Fe 14 | 0.206105 0.051526 0.491687 Fe 15 | 0.606105 0.151526 0.491687 Fe 16 | 0.406105 0.351526 0.491687 Fe 17 | 0.006105 0.251526 0.491687 Fe 18 | 0.806105 0.451526 0.491687 Fe 19 | 0.069989 0.601629 0.594356 Fe 20 | 0.663190 0.701629 0.618829 Fe 21 | 0.849591 0.901629 0.667776 Fe 22 | 0.256390 0.801629 0.643302 Fe 23 | 0.476789 0.501629 0.569882 Fe 24 | 0.773389 0.551629 0.582119 Fe 25 | 0.366590 0.651629 0.606592 Fe 26 | 0.552991 0.851629 0.655539 Fe 27 | 0.959790 0.751629 0.631066 Fe 28 | 0.146191 0.951629 0.680012 Fe 29 | 0.075640 0.143910 0.070154 Bi 30 | 0.475640 0.243910 0.070154 Bi 31 | 0.275640 0.443910 0.070154 Bi 32 | 0.875640 0.343910 0.070154 Bi 33 | 0.675640 0.043910 0.070154 Bi 34 | 0.375640 0.093910 0.070154 Bi 35 | 0.775640 0.193910 0.070154 Bi 36 | 0.575640 0.393910 0.070154 Bi 37 | 0.175640 0.293910 0.070154 Bi 38 | 0.975640 0.493910 0.070154 Bi 39 | 0.897572 0.644013 1.026261 Bi 40 | 0.490773 0.744013 1.050734 Bi 41 | 0.677174 0.944013 0.099681 Bi 42 | 0.083973 0.844013 0.075207 Bi 43 | 0.304372 0.544013 1.001788 Bi 44 | 0.600972 0.594013 1.014024 Bi 45 | 0.194172 0.694013 1.038497 Bi 46 | 0.380574 0.894013 0.087444 Bi 47 | 0.787373 0.794013 0.062971 Bi 48 | 0.973774 0.994013 0.111917 Bi 49 | 0.924264 0.106066 0.951221 O 50 | 0.324264 0.206066 0.951221 O 51 | 0.124264 0.406066 0.951221 O 52 | 0.724264 0.306066 0.951221 O 53 | 0.524264 0.006066 0.951221 O 54 | 0.269861 0.127083 0.423319 O 55 | 0.669861 0.227083 0.423319 O 56 | 0.469861 0.427083 0.423319 O 57 | 0.069861 0.327083 0.423319 O 58 | 0.869861 0.027083 0.423319 O 59 | 0.165249 0.231695 0.423319 O 60 | 0.565249 0.331695 0.423319 O 61 | 0.365249 0.031695 0.423319 O 62 | 0.965249 0.431695 0.423319 O 63 | 0.765249 0.131695 0.423319 O 64 | 0.224264 0.056066 0.951221 O 65 | 0.624264 0.156066 0.951221 O 66 | 0.424264 0.356066 0.951221 O 67 | 0.024264 0.256066 0.951221 O 68 | 0.824264 0.456066 0.951221 O 69 | 0.969861 0.177083 0.423319 O 70 | 0.369861 0.277083 0.423319 O 71 | 0.169861 0.477083 0.423319 O 72 | 0.769861 0.377083 0.423319 O 73 | 0.569861 0.077083 0.423319 O 74 | 0.065249 0.081695 0.423319 O 75 | 0.465249 0.181695 0.423319 O 76 | 0.265249 0.381695 0.423319 O 77 | 0.865249 0.281695 0.423319 O 78 | 0.665249 0.481695 0.423319 O 79 | 0.051522 0.606169 0.135932 O 80 | 0.644722 0.706169 0.160406 O 81 | 0.831123 0.906169 0.209352 O 82 | 0.237923 0.806169 0.184879 O 83 | 0.458321 0.506169 0.111459 O 84 | 0.704496 0.627186 0.668978 O 85 | 0.297696 0.727186 0.693452 O 86 | 0.484097 0.927186 0.742398 O 87 | 0.890897 0.827186 0.717925 O 88 | 0.111295 0.527186 0.644505 O 89 | 0.801995 0.731798 0.694580 O 90 | 0.395195 0.831798 0.719053 O 91 | 0.615594 0.531798 0.645634 O 92 | -0.011604 0.931798 0.743527 O 93 | 0.208794 0.631798 0.670107 O 94 | 0.754921 0.556169 0.123696 O 95 | 0.348122 0.656169 0.148169 O 96 | 0.534523 0.856169 0.197116 O 97 | 0.941322 0.756169 0.172642 O 98 | 0.127723 0.956169 0.221589 O 99 | 0.001096 0.677186 0.681215 O 100 | 0.594297 0.777186 0.705688 O 101 | 0.780698 0.977186 0.754635 O 102 | 0.187497 0.877186 0.730161 O 103 | 0.407896 0.577186 0.656742 O 104 | 0.912194 0.581798 0.657870 O 105 | 0.505394 0.681798 0.682344 O 106 | 0.691795 0.881798 0.731290 O 107 | 0.098595 0.781798 0.706817 O 108 | 0.284996 0.981798 0.755763 O 109 | -------------------------------------------------------------------------------- /tests/test_grain.py: -------------------------------------------------------------------------------- 1 | from pathlib import Path 2 | from aimsgb import Grain 3 | from pymatgen.util.testing import PymatgenTest 4 | 5 | INPUT_DIR = Path(__file__).parent.absolute() / "input" 6 | 7 | class GrainTest(PymatgenTest): 8 | def setUp(self): 9 | self.structure = Grain.from_file(f'{INPUT_DIR}/POSCAR_mp-13') 10 | 11 | def test_make_supercell(self): 12 | self.structure.make_supercell([2, 1, 1]) 13 | assert self.structure.formula == 'Fe4' 14 | 15 | def test_delete_bt_layer(self): 16 | self.structure.make_supercell([2, 2, 2]) 17 | self.structure.delete_bt_layer('b', direction=2) 18 | assert len(self.structure) == 12 19 | 20 | def test_fix_sites_in_layers(self): 21 | self.structure.fix_sites_in_layers([0], direction=2) 22 | assert self.structure.site_properties['selective_dynamics'] == [[False, False, False], [True, True, True]] 23 | 24 | # def test_from_mp_id(self): 25 | # s = Grain.from_mp_id('mp-13') 26 | # assert s == self.structure 27 | -------------------------------------------------------------------------------- /tests/time/POSCAR_a: -------------------------------------------------------------------------------- 1 | Sn149 H894 C149 I447 N149 2 | 1.0 3 | 77.145434 0.000000 0.000000 4 | -0.000000 77.145434 0.000000 5 | 0.000000 0.000000 6.320000 6 | I Sn N C H 7 | 447 149 149 149 894 8 | direct 9 | 0.929530 0.100671 0.000000 I 10 | 0.862416 0.053691 0.000000 I 11 | 0.949664 0.214765 0.000000 I 12 | 0.882550 0.167785 0.000000 I 13 | 0.815436 0.120805 0.000000 I 14 | 0.748322 0.073826 0.000000 I 15 | 0.969799 0.328859 0.000000 I 16 | 0.902685 0.281879 0.000000 I 17 | 0.835570 0.234899 0.000000 I 18 | 0.768456 0.187919 0.000000 I 19 | 0.701342 0.140940 0.000000 I 20 | 0.634228 0.093960 0.000000 I 21 | 0.567114 0.046980 0.000000 I 22 | 0.922819 0.395973 0.000000 I 23 | 0.855705 0.348993 0.000000 I 24 | 0.788591 0.302013 0.000000 I 25 | 0.721477 0.255034 0.000000 I 26 | 0.654362 0.208054 0.000000 I 27 | 0.587248 0.161074 0.000000 I 28 | 0.520134 0.114094 0.000000 I 29 | 0.453020 0.067114 0.000000 I 30 | 0.942953 0.510067 0.000000 I 31 | 0.875839 0.463087 0.000000 I 32 | 0.808725 0.416107 0.000000 I 33 | 0.741611 0.369128 0.000000 I 34 | 0.674497 0.322148 0.000000 I 35 | 0.607383 0.275168 0.000000 I 36 | 0.540268 0.228188 0.000000 I 37 | 0.473154 0.181208 0.000000 I 38 | 0.406040 0.134228 0.000000 I 39 | 0.338926 0.087248 0.000000 I 40 | 0.271812 0.040268 0.000000 I 41 | 0.963087 0.624161 0.000000 I 42 | 0.895973 0.577181 0.000000 I 43 | 0.828859 0.530201 0.000000 I 44 | 0.761745 0.483221 0.000000 I 45 | 0.694631 0.436242 0.000000 I 46 | 0.627517 0.389262 0.000000 I 47 | 0.560403 0.342282 0.000000 I 48 | 0.493289 0.295302 0.000000 I 49 | 0.426174 0.248322 0.000000 I 50 | 0.359060 0.201342 0.000000 I 51 | 0.291946 0.154362 0.000000 I 52 | 0.224832 0.107383 0.000000 I 53 | 0.157718 0.060403 0.000000 I 54 | 0.916107 0.691275 0.000000 I 55 | 0.848993 0.644295 0.000000 I 56 | 0.781879 0.597315 0.000000 I 57 | 0.714765 0.550336 0.000000 I 58 | 0.647651 0.503356 0.000000 I 59 | 0.580537 0.456376 0.000000 I 60 | 0.513423 0.409396 0.000000 I 61 | 0.446309 0.362416 0.000000 I 62 | 0.379195 0.315436 0.000000 I 63 | 0.312081 0.268456 0.000000 I 64 | 0.244966 0.221477 0.000000 I 65 | 0.177852 0.174497 0.000000 I 66 | 0.110738 0.127517 0.000000 I 67 | 0.043624 0.080537 0.000000 I 68 | 0.976510 0.033557 0.000000 I 69 | 0.936242 0.805369 0.000000 I 70 | 0.869128 0.758389 0.000000 I 71 | 0.802013 0.711409 0.000000 I 72 | 0.734899 0.664430 0.000000 I 73 | 0.667785 0.617450 0.000000 I 74 | 0.600671 0.570470 0.000000 I 75 | 0.533557 0.523490 0.000000 I 76 | 0.466443 0.476510 0.000000 I 77 | 0.399329 0.429530 0.000000 I 78 | 0.332215 0.382550 0.000000 I 79 | 0.265101 0.335570 0.000000 I 80 | 0.197987 0.288591 0.000000 I 81 | 0.130872 0.241611 0.000000 I 82 | 0.063758 0.194631 0.000000 I 83 | 0.996644 0.147651 0.000000 I 84 | 0.956376 0.919463 0.000000 I 85 | 0.889262 0.872483 0.000000 I 86 | 0.822148 0.825503 0.000000 I 87 | 0.755034 0.778523 0.000000 I 88 | 0.687919 0.731544 0.000000 I 89 | 0.620805 0.684564 0.000000 I 90 | 0.553691 0.637584 0.000000 I 91 | 0.486577 0.590604 0.000000 I 92 | 0.419463 0.543624 0.000000 I 93 | 0.352349 0.496644 0.000000 I 94 | 0.285235 0.449664 0.000000 I 95 | 0.218121 0.402685 0.000000 I 96 | 0.151007 0.355705 0.000000 I 97 | 0.083893 0.308725 0.000000 I 98 | 0.016779 0.261745 0.000000 I 99 | 0.909396 0.986577 0.000000 I 100 | 0.842282 0.939597 0.000000 I 101 | 0.775168 0.892617 0.000000 I 102 | 0.708054 0.845638 0.000000 I 103 | 0.640940 0.798658 0.000000 I 104 | 0.573826 0.751678 0.000000 I 105 | 0.506711 0.704698 0.000000 I 106 | 0.439597 0.657718 0.000000 I 107 | 0.372483 0.610738 0.000000 I 108 | 0.305369 0.563758 0.000000 I 109 | 0.238255 0.516779 0.000000 I 110 | 0.171141 0.469799 0.000000 I 111 | 0.104027 0.422819 0.000000 I 112 | 0.036913 0.375839 0.000000 I 113 | 0.795302 0.006711 0.000000 I 114 | 0.728188 0.959732 0.000000 I 115 | 0.661074 0.912752 0.000000 I 116 | 0.593960 0.865772 0.000000 I 117 | 0.526846 0.818792 0.000000 I 118 | 0.459732 0.771812 0.000000 I 119 | 0.392617 0.724832 0.000000 I 120 | 0.325503 0.677852 0.000000 I 121 | 0.258389 0.630872 0.000000 I 122 | 0.191275 0.583893 0.000000 I 123 | 0.124161 0.536913 0.000000 I 124 | 0.057047 0.489933 0.000000 I 125 | 0.989933 0.442953 0.000000 I 126 | 0.681208 0.026846 0.000000 I 127 | 0.614094 0.979866 0.000000 I 128 | 0.546980 0.932886 0.000000 I 129 | 0.479866 0.885906 0.000000 I 130 | 0.412752 0.838926 0.000000 I 131 | 0.345638 0.791946 0.000000 I 132 | 0.278523 0.744966 0.000000 I 133 | 0.211409 0.697987 0.000000 I 134 | 0.144295 0.651007 0.000000 I 135 | 0.077181 0.604027 0.000000 I 136 | 0.010067 0.557047 0.000000 I 137 | 0.500000 0.000000 0.000000 I 138 | 0.432886 0.953020 0.000000 I 139 | 0.365772 0.906040 0.000000 I 140 | 0.298658 0.859060 0.000000 I 141 | 0.231544 0.812081 0.000000 I 142 | 0.164430 0.765101 0.000000 I 143 | 0.097315 0.718121 0.000000 I 144 | 0.030201 0.671141 0.000000 I 145 | 0.385906 0.020134 0.000000 I 146 | 0.318792 0.973154 0.000000 I 147 | 0.251678 0.926174 0.000000 I 148 | 0.184564 0.879195 0.000000 I 149 | 0.117450 0.832215 0.000000 I 150 | 0.050336 0.785235 0.000000 I 151 | 0.983221 0.738255 0.000000 I 152 | 0.204698 0.993289 0.000000 I 153 | 0.137584 0.946309 0.000000 I 154 | 0.070470 0.899329 0.000000 I 155 | 0.003356 0.852349 0.000000 I 156 | 0.090604 0.013423 0.000000 I 157 | 0.023490 0.966443 0.000000 I 158 | 0.919463 0.043624 0.000000 I 159 | 0.852349 0.996644 0.000000 I 160 | 0.939597 0.157718 0.000000 I 161 | 0.872483 0.110738 0.000000 I 162 | 0.805369 0.063758 0.000000 I 163 | 0.738255 0.016779 0.000000 I 164 | 0.959732 0.271812 0.000000 I 165 | 0.892617 0.224832 0.000000 I 166 | 0.825503 0.177852 0.000000 I 167 | 0.758389 0.130872 0.000000 I 168 | 0.691275 0.083893 0.000000 I 169 | 0.624161 0.036913 0.000000 I 170 | 0.557047 0.989933 0.000000 I 171 | 0.912752 0.338926 0.000000 I 172 | 0.845638 0.291946 0.000000 I 173 | 0.778523 0.244966 0.000000 I 174 | 0.711409 0.197987 0.000000 I 175 | 0.644295 0.151007 0.000000 I 176 | 0.577181 0.104027 0.000000 I 177 | 0.510067 0.057047 0.000000 I 178 | 0.442953 0.010067 0.000000 I 179 | 0.932886 0.453020 0.000000 I 180 | 0.865772 0.406040 0.000000 I 181 | 0.798658 0.359060 0.000000 I 182 | 0.731544 0.312081 0.000000 I 183 | 0.664430 0.265101 0.000000 I 184 | 0.597315 0.218121 0.000000 I 185 | 0.530201 0.171141 0.000000 I 186 | 0.463087 0.124161 0.000000 I 187 | 0.395973 0.077181 0.000000 I 188 | 0.328859 0.030201 0.000000 I 189 | 0.261745 0.983221 0.000000 I 190 | 0.953020 0.567114 0.000000 I 191 | 0.885906 0.520134 0.000000 I 192 | 0.818792 0.473154 0.000000 I 193 | 0.751678 0.426174 0.000000 I 194 | 0.684564 0.379195 0.000000 I 195 | 0.617450 0.332215 0.000000 I 196 | 0.550336 0.285235 0.000000 I 197 | 0.483221 0.238255 0.000000 I 198 | 0.416107 0.191275 0.000000 I 199 | 0.348993 0.144295 0.000000 I 200 | 0.281879 0.097315 0.000000 I 201 | 0.214765 0.050336 0.000000 I 202 | 0.147651 0.003356 0.000000 I 203 | 0.906040 0.634228 0.000000 I 204 | 0.838926 0.587248 0.000000 I 205 | 0.771812 0.540268 0.000000 I 206 | 0.704698 0.493289 0.000000 I 207 | 0.637584 0.446309 0.000000 I 208 | 0.570470 0.399329 0.000000 I 209 | 0.503356 0.352349 0.000000 I 210 | 0.436242 0.305369 0.000000 I 211 | 0.369128 0.258389 0.000000 I 212 | 0.302013 0.211409 0.000000 I 213 | 0.234899 0.164430 0.000000 I 214 | 0.167785 0.117450 0.000000 I 215 | 0.100671 0.070470 0.000000 I 216 | 0.033557 0.023490 0.000000 I 217 | 0.966443 0.976510 0.000000 I 218 | 0.926174 0.748322 0.000000 I 219 | 0.859060 0.701342 0.000000 I 220 | 0.791946 0.654362 0.000000 I 221 | 0.724832 0.607383 0.000000 I 222 | 0.657718 0.560403 0.000000 I 223 | 0.590604 0.513423 0.000000 I 224 | 0.523490 0.466443 0.000000 I 225 | 0.456376 0.419463 0.000000 I 226 | 0.389262 0.372483 0.000000 I 227 | 0.322148 0.325503 0.000000 I 228 | 0.255034 0.278523 0.000000 I 229 | 0.187919 0.231544 0.000000 I 230 | 0.120805 0.184564 0.000000 I 231 | 0.053691 0.137584 0.000000 I 232 | 0.986577 0.090604 0.000000 I 233 | 0.946309 0.862416 0.000000 I 234 | 0.879195 0.815436 0.000000 I 235 | 0.812081 0.768456 0.000000 I 236 | 0.744966 0.721477 0.000000 I 237 | 0.677852 0.674497 0.000000 I 238 | 0.610738 0.627517 0.000000 I 239 | 0.543624 0.580537 0.000000 I 240 | 0.476510 0.533557 0.000000 I 241 | 0.409396 0.486577 0.000000 I 242 | 0.342282 0.439597 0.000000 I 243 | 0.275168 0.392617 0.000000 I 244 | 0.208054 0.345638 0.000000 I 245 | 0.140940 0.298658 0.000000 I 246 | 0.073826 0.251678 0.000000 I 247 | 0.006711 0.204698 0.000000 I 248 | 0.899329 0.929530 0.000000 I 249 | 0.832215 0.882550 0.000000 I 250 | 0.765101 0.835570 0.000000 I 251 | 0.697987 0.788591 0.000000 I 252 | 0.630872 0.741611 0.000000 I 253 | 0.563758 0.694631 0.000000 I 254 | 0.496644 0.647651 0.000000 I 255 | 0.429530 0.600671 0.000000 I 256 | 0.362416 0.553691 0.000000 I 257 | 0.295302 0.506711 0.000000 I 258 | 0.228188 0.459732 0.000000 I 259 | 0.161074 0.412752 0.000000 I 260 | 0.093960 0.365772 0.000000 I 261 | 0.026846 0.318792 0.000000 I 262 | 0.785235 0.949664 0.000000 I 263 | 0.718121 0.902685 0.000000 I 264 | 0.651007 0.855705 0.000000 I 265 | 0.583893 0.808725 0.000000 I 266 | 0.516779 0.761745 0.000000 I 267 | 0.449664 0.714765 0.000000 I 268 | 0.382550 0.667785 0.000000 I 269 | 0.315436 0.620805 0.000000 I 270 | 0.248322 0.573826 0.000000 I 271 | 0.181208 0.526846 0.000000 I 272 | 0.114094 0.479866 0.000000 I 273 | 0.046980 0.432886 0.000000 I 274 | 0.979866 0.385906 0.000000 I 275 | 0.671141 0.969799 0.000000 I 276 | 0.604027 0.922819 0.000000 I 277 | 0.536913 0.875839 0.000000 I 278 | 0.469799 0.828859 0.000000 I 279 | 0.402685 0.781879 0.000000 I 280 | 0.335570 0.734899 0.000000 I 281 | 0.268456 0.687919 0.000000 I 282 | 0.201342 0.640940 0.000000 I 283 | 0.134228 0.593960 0.000000 I 284 | 0.067114 0.546980 0.000000 I 285 | 0.000000 0.500000 0.000000 I 286 | 0.489933 0.942953 0.000000 I 287 | 0.422819 0.895973 0.000000 I 288 | 0.355705 0.848993 0.000000 I 289 | 0.288591 0.802013 0.000000 I 290 | 0.221477 0.755034 0.000000 I 291 | 0.154362 0.708054 0.000000 I 292 | 0.087248 0.661074 0.000000 I 293 | 0.020134 0.614094 0.000000 I 294 | 0.375839 0.963087 0.000000 I 295 | 0.308725 0.916107 0.000000 I 296 | 0.241611 0.869128 0.000000 I 297 | 0.174497 0.822148 0.000000 I 298 | 0.107383 0.775168 0.000000 I 299 | 0.040268 0.728188 0.000000 I 300 | 0.973154 0.681208 0.000000 I 301 | 0.194631 0.936242 0.000000 I 302 | 0.127517 0.889262 0.000000 I 303 | 0.060403 0.842282 0.000000 I 304 | 0.993289 0.795302 0.000000 I 305 | 0.080537 0.956376 0.000000 I 306 | 0.013423 0.909396 0.000000 I 307 | 0.953020 0.067114 0.500000 I 308 | 0.885906 0.020134 0.500000 I 309 | 0.973154 0.181208 0.500000 I 310 | 0.906040 0.134228 0.500000 I 311 | 0.838926 0.087248 0.500000 I 312 | 0.771812 0.040268 0.500000 I 313 | 0.993289 0.295302 0.500000 I 314 | 0.926174 0.248322 0.500000 I 315 | 0.859060 0.201342 0.500000 I 316 | 0.791946 0.154362 0.500000 I 317 | 0.724832 0.107383 0.500000 I 318 | 0.657718 0.060403 0.500000 I 319 | 0.590604 0.013423 0.500000 I 320 | 0.946309 0.362416 0.500000 I 321 | 0.879195 0.315436 0.500000 I 322 | 0.812081 0.268456 0.500000 I 323 | 0.744966 0.221477 0.500000 I 324 | 0.677852 0.174497 0.500000 I 325 | 0.610738 0.127517 0.500000 I 326 | 0.543624 0.080537 0.500000 I 327 | 0.476510 0.033557 0.500000 I 328 | 0.966443 0.476510 0.500000 I 329 | 0.899329 0.429530 0.500000 I 330 | 0.832215 0.382550 0.500000 I 331 | 0.765101 0.335570 0.500000 I 332 | 0.697987 0.288591 0.500000 I 333 | 0.630872 0.241611 0.500000 I 334 | 0.563758 0.194631 0.500000 I 335 | 0.496644 0.147651 0.500000 I 336 | 0.429530 0.100671 0.500000 I 337 | 0.362416 0.053691 0.500000 I 338 | 0.295302 0.006711 0.500000 I 339 | 0.986577 0.590604 0.500000 I 340 | 0.919463 0.543624 0.500000 I 341 | 0.852349 0.496644 0.500000 I 342 | 0.785235 0.449664 0.500000 I 343 | 0.718121 0.402685 0.500000 I 344 | 0.651007 0.355705 0.500000 I 345 | 0.583893 0.308725 0.500000 I 346 | 0.516779 0.261745 0.500000 I 347 | 0.449664 0.214765 0.500000 I 348 | 0.382550 0.167785 0.500000 I 349 | 0.315436 0.120805 0.500000 I 350 | 0.248322 0.073826 0.500000 I 351 | 0.181208 0.026846 0.500000 I 352 | 0.939597 0.657718 0.500000 I 353 | 0.872483 0.610738 0.500000 I 354 | 0.805369 0.563758 0.500000 I 355 | 0.738255 0.516779 0.500000 I 356 | 0.671141 0.469799 0.500000 I 357 | 0.604027 0.422819 0.500000 I 358 | 0.536913 0.375839 0.500000 I 359 | 0.469799 0.328859 0.500000 I 360 | 0.402685 0.281879 0.500000 I 361 | 0.335570 0.234899 0.500000 I 362 | 0.268456 0.187919 0.500000 I 363 | 0.201342 0.140940 0.500000 I 364 | 0.134228 0.093960 0.500000 I 365 | 0.067114 0.046980 0.500000 I 366 | 0.000000 0.000000 0.500000 I 367 | 0.959732 0.771812 0.500000 I 368 | 0.892617 0.724832 0.500000 I 369 | 0.825503 0.677852 0.500000 I 370 | 0.758389 0.630872 0.500000 I 371 | 0.691275 0.583893 0.500000 I 372 | 0.624161 0.536913 0.500000 I 373 | 0.557047 0.489933 0.500000 I 374 | 0.489933 0.442953 0.500000 I 375 | 0.422819 0.395973 0.500000 I 376 | 0.355705 0.348993 0.500000 I 377 | 0.288591 0.302013 0.500000 I 378 | 0.221477 0.255034 0.500000 I 379 | 0.154362 0.208054 0.500000 I 380 | 0.087248 0.161074 0.500000 I 381 | 0.020134 0.114094 0.500000 I 382 | 0.979866 0.885906 0.500000 I 383 | 0.912752 0.838926 0.500000 I 384 | 0.845638 0.791946 0.500000 I 385 | 0.778523 0.744966 0.500000 I 386 | 0.711409 0.697987 0.500000 I 387 | 0.644295 0.651007 0.500000 I 388 | 0.577181 0.604027 0.500000 I 389 | 0.510067 0.557047 0.500000 I 390 | 0.442953 0.510067 0.500000 I 391 | 0.375839 0.463087 0.500000 I 392 | 0.308725 0.416107 0.500000 I 393 | 0.241611 0.369128 0.500000 I 394 | 0.174497 0.322148 0.500000 I 395 | 0.107383 0.275168 0.500000 I 396 | 0.040268 0.228188 0.500000 I 397 | 0.932886 0.953020 0.500000 I 398 | 0.865772 0.906040 0.500000 I 399 | 0.798658 0.859060 0.500000 I 400 | 0.731544 0.812081 0.500000 I 401 | 0.664430 0.765101 0.500000 I 402 | 0.597315 0.718121 0.500000 I 403 | 0.530201 0.671141 0.500000 I 404 | 0.463087 0.624161 0.500000 I 405 | 0.395973 0.577181 0.500000 I 406 | 0.328859 0.530201 0.500000 I 407 | 0.261745 0.483221 0.500000 I 408 | 0.194631 0.436242 0.500000 I 409 | 0.127517 0.389262 0.500000 I 410 | 0.060403 0.342282 0.500000 I 411 | 0.818792 0.973154 0.500000 I 412 | 0.751678 0.926174 0.500000 I 413 | 0.684564 0.879195 0.500000 I 414 | 0.617450 0.832215 0.500000 I 415 | 0.550336 0.785235 0.500000 I 416 | 0.483221 0.738255 0.500000 I 417 | 0.416107 0.691275 0.500000 I 418 | 0.348993 0.644295 0.500000 I 419 | 0.281879 0.597315 0.500000 I 420 | 0.214765 0.550336 0.500000 I 421 | 0.147651 0.503356 0.500000 I 422 | 0.080537 0.456376 0.500000 I 423 | 0.013423 0.409396 0.500000 I 424 | 0.704698 0.993289 0.500000 I 425 | 0.637584 0.946309 0.500000 I 426 | 0.570470 0.899329 0.500000 I 427 | 0.503356 0.852349 0.500000 I 428 | 0.436242 0.805369 0.500000 I 429 | 0.369128 0.758389 0.500000 I 430 | 0.302013 0.711409 0.500000 I 431 | 0.234899 0.664430 0.500000 I 432 | 0.167785 0.617450 0.500000 I 433 | 0.100671 0.570470 0.500000 I 434 | 0.033557 0.523490 0.500000 I 435 | 0.523490 0.966443 0.500000 I 436 | 0.456376 0.919463 0.500000 I 437 | 0.389262 0.872483 0.500000 I 438 | 0.322148 0.825503 0.500000 I 439 | 0.255034 0.778523 0.500000 I 440 | 0.187919 0.731544 0.500000 I 441 | 0.120805 0.684564 0.500000 I 442 | 0.053691 0.637584 0.500000 I 443 | 0.409396 0.986577 0.500000 I 444 | 0.342282 0.939597 0.500000 I 445 | 0.275168 0.892617 0.500000 I 446 | 0.208054 0.845638 0.500000 I 447 | 0.140940 0.798658 0.500000 I 448 | 0.073826 0.751678 0.500000 I 449 | 0.006711 0.704698 0.500000 I 450 | 0.228188 0.959732 0.500000 I 451 | 0.161074 0.912752 0.500000 I 452 | 0.093960 0.865772 0.500000 I 453 | 0.026846 0.818792 0.500000 I 454 | 0.114094 0.979866 0.500000 I 455 | 0.046980 0.932886 0.500000 I 456 | 0.953020 0.067114 0.000000 Sn 457 | 0.885906 0.020134 0.000000 Sn 458 | 0.973154 0.181208 0.000000 Sn 459 | 0.906040 0.134228 0.000000 Sn 460 | 0.838926 0.087248 0.000000 Sn 461 | 0.771812 0.040268 0.000000 Sn 462 | 0.993289 0.295302 0.000000 Sn 463 | 0.926174 0.248322 0.000000 Sn 464 | 0.859060 0.201342 0.000000 Sn 465 | 0.791946 0.154362 0.000000 Sn 466 | 0.724832 0.107383 0.000000 Sn 467 | 0.657718 0.060403 0.000000 Sn 468 | 0.590604 0.013423 0.000000 Sn 469 | 0.946309 0.362416 0.000000 Sn 470 | 0.879195 0.315436 0.000000 Sn 471 | 0.812081 0.268456 0.000000 Sn 472 | 0.744966 0.221477 0.000000 Sn 473 | 0.677852 0.174497 0.000000 Sn 474 | 0.610738 0.127517 0.000000 Sn 475 | 0.543624 0.080537 0.000000 Sn 476 | 0.476510 0.033557 0.000000 Sn 477 | 0.966443 0.476510 0.000000 Sn 478 | 0.899329 0.429530 0.000000 Sn 479 | 0.832215 0.382550 0.000000 Sn 480 | 0.765101 0.335570 0.000000 Sn 481 | 0.697987 0.288591 0.000000 Sn 482 | 0.630872 0.241611 0.000000 Sn 483 | 0.563758 0.194631 0.000000 Sn 484 | 0.496644 0.147651 0.000000 Sn 485 | 0.429530 0.100671 0.000000 Sn 486 | 0.362416 0.053691 0.000000 Sn 487 | 0.295302 0.006711 0.000000 Sn 488 | 0.986577 0.590604 0.000000 Sn 489 | 0.919463 0.543624 0.000000 Sn 490 | 0.852349 0.496644 0.000000 Sn 491 | 0.785235 0.449664 0.000000 Sn 492 | 0.718121 0.402685 0.000000 Sn 493 | 0.651007 0.355705 0.000000 Sn 494 | 0.583893 0.308725 0.000000 Sn 495 | 0.516779 0.261745 0.000000 Sn 496 | 0.449664 0.214765 0.000000 Sn 497 | 0.382550 0.167785 0.000000 Sn 498 | 0.315436 0.120805 0.000000 Sn 499 | 0.248322 0.073826 0.000000 Sn 500 | 0.181208 0.026846 0.000000 Sn 501 | 0.939597 0.657718 0.000000 Sn 502 | 0.872483 0.610738 0.000000 Sn 503 | 0.805369 0.563758 0.000000 Sn 504 | 0.738255 0.516779 0.000000 Sn 505 | 0.671141 0.469799 0.000000 Sn 506 | 0.604027 0.422819 0.000000 Sn 507 | 0.536913 0.375839 0.000000 Sn 508 | 0.469799 0.328859 0.000000 Sn 509 | 0.402685 0.281879 0.000000 Sn 510 | 0.335570 0.234899 0.000000 Sn 511 | 0.268456 0.187919 0.000000 Sn 512 | 0.201342 0.140940 0.000000 Sn 513 | 0.134228 0.093960 0.000000 Sn 514 | 0.067114 0.046980 0.000000 Sn 515 | 0.000000 0.000000 0.000000 Sn 516 | 0.959732 0.771812 0.000000 Sn 517 | 0.892617 0.724832 0.000000 Sn 518 | 0.825503 0.677852 0.000000 Sn 519 | 0.758389 0.630872 0.000000 Sn 520 | 0.691275 0.583893 0.000000 Sn 521 | 0.624161 0.536913 0.000000 Sn 522 | 0.557047 0.489933 0.000000 Sn 523 | 0.489933 0.442953 0.000000 Sn 524 | 0.422819 0.395973 0.000000 Sn 525 | 0.355705 0.348993 0.000000 Sn 526 | 0.288591 0.302013 0.000000 Sn 527 | 0.221477 0.255034 0.000000 Sn 528 | 0.154362 0.208054 0.000000 Sn 529 | 0.087248 0.161074 0.000000 Sn 530 | 0.020134 0.114094 0.000000 Sn 531 | 0.979866 0.885906 0.000000 Sn 532 | 0.912752 0.838926 0.000000 Sn 533 | 0.845638 0.791946 0.000000 Sn 534 | 0.778523 0.744966 0.000000 Sn 535 | 0.711409 0.697987 0.000000 Sn 536 | 0.644295 0.651007 0.000000 Sn 537 | 0.577181 0.604027 0.000000 Sn 538 | 0.510067 0.557047 0.000000 Sn 539 | 0.442953 0.510067 0.000000 Sn 540 | 0.375839 0.463087 0.000000 Sn 541 | 0.308725 0.416107 0.000000 Sn 542 | 0.241611 0.369128 0.000000 Sn 543 | 0.174497 0.322148 0.000000 Sn 544 | 0.107383 0.275168 0.000000 Sn 545 | 0.040268 0.228188 0.000000 Sn 546 | 0.932886 0.953020 0.000000 Sn 547 | 0.865772 0.906040 0.000000 Sn 548 | 0.798658 0.859060 0.000000 Sn 549 | 0.731544 0.812081 0.000000 Sn 550 | 0.664430 0.765101 0.000000 Sn 551 | 0.597315 0.718121 0.000000 Sn 552 | 0.530201 0.671141 0.000000 Sn 553 | 0.463087 0.624161 0.000000 Sn 554 | 0.395973 0.577181 0.000000 Sn 555 | 0.328859 0.530201 0.000000 Sn 556 | 0.261745 0.483221 0.000000 Sn 557 | 0.194631 0.436242 0.000000 Sn 558 | 0.127517 0.389262 0.000000 Sn 559 | 0.060403 0.342282 0.000000 Sn 560 | 0.818792 0.973154 0.000000 Sn 561 | 0.751678 0.926174 0.000000 Sn 562 | 0.684564 0.879195 0.000000 Sn 563 | 0.617450 0.832215 0.000000 Sn 564 | 0.550336 0.785235 0.000000 Sn 565 | 0.483221 0.738255 0.000000 Sn 566 | 0.416107 0.691275 0.000000 Sn 567 | 0.348993 0.644295 0.000000 Sn 568 | 0.281879 0.597315 0.000000 Sn 569 | 0.214765 0.550336 0.000000 Sn 570 | 0.147651 0.503356 0.000000 Sn 571 | 0.080537 0.456376 0.000000 Sn 572 | 0.013423 0.409396 0.000000 Sn 573 | 0.704698 0.993289 0.000000 Sn 574 | 0.637584 0.946309 0.000000 Sn 575 | 0.570470 0.899329 0.000000 Sn 576 | 0.503356 0.852349 0.000000 Sn 577 | 0.436242 0.805369 0.000000 Sn 578 | 0.369128 0.758389 0.000000 Sn 579 | 0.302013 0.711409 0.000000 Sn 580 | 0.234899 0.664430 0.000000 Sn 581 | 0.167785 0.617450 0.000000 Sn 582 | 0.100671 0.570470 0.000000 Sn 583 | 0.033557 0.523490 0.000000 Sn 584 | 0.523490 0.966443 0.000000 Sn 585 | 0.456376 0.919463 0.000000 Sn 586 | 0.389262 0.872483 0.000000 Sn 587 | 0.322148 0.825503 0.000000 Sn 588 | 0.255034 0.778523 0.000000 Sn 589 | 0.187919 0.731544 0.000000 Sn 590 | 0.120805 0.684564 0.000000 Sn 591 | 0.053691 0.637584 0.000000 Sn 592 | 0.409396 0.986577 0.000000 Sn 593 | 0.342282 0.939597 0.000000 Sn 594 | 0.275168 0.892617 0.000000 Sn 595 | 0.208054 0.845638 0.000000 Sn 596 | 0.140940 0.798658 0.000000 Sn 597 | 0.073826 0.751678 0.000000 Sn 598 | 0.006711 0.704698 0.000000 Sn 599 | 0.228188 0.959732 0.000000 Sn 600 | 0.161074 0.912752 0.000000 Sn 601 | 0.093960 0.865772 0.000000 Sn 602 | 0.026846 0.818792 0.000000 Sn 603 | 0.114094 0.979866 0.000000 Sn 604 | 0.046980 0.932886 0.000000 Sn 605 | 0.890509 0.084987 0.500000 N 606 | 0.823395 0.038007 0.500000 N 607 | 0.910644 0.199081 0.500000 N 608 | 0.843530 0.152101 0.500000 N 609 | 0.776415 0.105121 0.500000 N 610 | 0.709301 0.058141 0.500000 N 611 | 0.930778 0.313174 0.500000 N 612 | 0.863664 0.266195 0.500000 N 613 | 0.796550 0.219215 0.500000 N 614 | 0.729436 0.172235 0.500000 N 615 | 0.662321 0.125255 0.500000 N 616 | 0.595207 0.078275 0.500000 N 617 | 0.528093 0.031295 0.500000 N 618 | 0.883798 0.380289 0.500000 N 619 | 0.816684 0.333309 0.500000 N 620 | 0.749570 0.286329 0.500000 N 621 | 0.682456 0.239349 0.500000 N 622 | 0.615342 0.192369 0.500000 N 623 | 0.548228 0.145389 0.500000 N 624 | 0.481113 0.098409 0.500000 N 625 | 0.413999 0.051430 0.500000 N 626 | 0.903932 0.494383 0.500000 N 627 | 0.836818 0.447403 0.500000 N 628 | 0.769704 0.400423 0.500000 N 629 | 0.702590 0.353443 0.500000 N 630 | 0.635476 0.306463 0.500000 N 631 | 0.568362 0.259483 0.500000 N 632 | 0.501248 0.212503 0.500000 N 633 | 0.434134 0.165523 0.500000 N 634 | 0.367019 0.118544 0.500000 N 635 | 0.299905 0.071564 0.500000 N 636 | 0.232791 0.024584 0.500000 N 637 | 0.924066 0.608477 0.500000 N 638 | 0.856952 0.561497 0.500000 N 639 | 0.789838 0.514517 0.500000 N 640 | 0.722724 0.467537 0.500000 N 641 | 0.655610 0.420557 0.500000 N 642 | 0.588496 0.373577 0.500000 N 643 | 0.521382 0.326597 0.500000 N 644 | 0.454268 0.279617 0.500000 N 645 | 0.387154 0.232638 0.500000 N 646 | 0.320040 0.185658 0.500000 N 647 | 0.252926 0.138678 0.500000 N 648 | 0.185811 0.091698 0.500000 N 649 | 0.118697 0.044718 0.500000 N 650 | 0.877087 0.675591 0.500000 N 651 | 0.809972 0.628611 0.500000 N 652 | 0.742858 0.581631 0.500000 N 653 | 0.675744 0.534651 0.500000 N 654 | 0.608630 0.487671 0.500000 N 655 | 0.541516 0.440691 0.500000 N 656 | 0.474402 0.393711 0.500000 N 657 | 0.407288 0.346732 0.500000 N 658 | 0.340174 0.299752 0.500000 N 659 | 0.273060 0.252772 0.500000 N 660 | 0.205946 0.205792 0.500000 N 661 | 0.138832 0.158812 0.500000 N 662 | 0.071717 0.111832 0.500000 N 663 | 0.004603 0.064852 0.500000 N 664 | 0.937489 0.017872 0.500000 N 665 | 0.897221 0.789685 0.500000 N 666 | 0.830107 0.742705 0.500000 N 667 | 0.762993 0.695725 0.500000 N 668 | 0.695879 0.648745 0.500000 N 669 | 0.628764 0.601765 0.500000 N 670 | 0.561650 0.554785 0.500000 N 671 | 0.494536 0.507805 0.500000 N 672 | 0.427422 0.460826 0.500000 N 673 | 0.360308 0.413846 0.500000 N 674 | 0.293194 0.366866 0.500000 N 675 | 0.226080 0.319886 0.500000 N 676 | 0.158966 0.272906 0.500000 N 677 | 0.091852 0.225926 0.500000 N 678 | 0.024738 0.178946 0.500000 N 679 | 0.957623 0.131966 0.500000 N 680 | 0.917355 0.903779 0.500000 N 681 | 0.850241 0.856799 0.500000 N 682 | 0.783127 0.809819 0.500000 N 683 | 0.716013 0.762839 0.500000 N 684 | 0.648899 0.715859 0.500000 N 685 | 0.581785 0.668879 0.500000 N 686 | 0.514670 0.621899 0.500000 N 687 | 0.447556 0.574919 0.500000 N 688 | 0.380442 0.527940 0.500000 N 689 | 0.313328 0.480960 0.500000 N 690 | 0.246214 0.433980 0.500000 N 691 | 0.179100 0.387000 0.500000 N 692 | 0.111986 0.340020 0.500000 N 693 | 0.044872 0.293040 0.500000 N 694 | 0.977758 0.246060 0.500000 N 695 | 0.870375 0.970893 0.500000 N 696 | 0.803261 0.923913 0.500000 N 697 | 0.736147 0.876933 0.500000 N 698 | 0.669033 0.829953 0.500000 N 699 | 0.601919 0.782973 0.500000 N 700 | 0.534805 0.735993 0.500000 N 701 | 0.467691 0.689013 0.500000 N 702 | 0.400577 0.642034 0.500000 N 703 | 0.333462 0.595054 0.500000 N 704 | 0.266348 0.548074 0.500000 N 705 | 0.199234 0.501094 0.500000 N 706 | 0.132120 0.454114 0.500000 N 707 | 0.065006 0.407134 0.500000 N 708 | 0.997892 0.360154 0.500000 N 709 | 0.756281 0.991027 0.500000 N 710 | 0.689167 0.944047 0.500000 N 711 | 0.622053 0.897067 0.500000 N 712 | 0.554939 0.850087 0.500000 N 713 | 0.487825 0.803107 0.500000 N 714 | 0.420711 0.756128 0.500000 N 715 | 0.353597 0.709148 0.500000 N 716 | 0.286483 0.662168 0.500000 N 717 | 0.219368 0.615188 0.500000 N 718 | 0.152254 0.568208 0.500000 N 719 | 0.085140 0.521228 0.500000 N 720 | 0.018026 0.474248 0.500000 N 721 | 0.950912 0.427268 0.500000 N 722 | 0.642187 0.011161 0.500000 N 723 | 0.575073 0.964181 0.500000 N 724 | 0.507959 0.917201 0.500000 N 725 | 0.440845 0.870221 0.500000 N 726 | 0.373731 0.823242 0.500000 N 727 | 0.306617 0.776262 0.500000 N 728 | 0.239503 0.729282 0.500000 N 729 | 0.172389 0.682302 0.500000 N 730 | 0.105274 0.635322 0.500000 N 731 | 0.038160 0.588342 0.500000 N 732 | 0.971046 0.541362 0.500000 N 733 | 0.460979 0.984315 0.500000 N 734 | 0.393865 0.937336 0.500000 N 735 | 0.326751 0.890356 0.500000 N 736 | 0.259637 0.843376 0.500000 N 737 | 0.192523 0.796396 0.500000 N 738 | 0.125409 0.749416 0.500000 N 739 | 0.058295 0.702436 0.500000 N 740 | 0.991181 0.655456 0.500000 N 741 | 0.346885 0.004450 0.500000 N 742 | 0.279771 0.957470 0.500000 N 743 | 0.212657 0.910490 0.500000 N 744 | 0.145543 0.863510 0.500000 N 745 | 0.078429 0.816530 0.500000 N 746 | 0.011315 0.769550 0.500000 N 747 | 0.944201 0.722570 0.500000 N 748 | 0.165677 0.977604 0.500000 N 749 | 0.098563 0.930624 0.500000 N 750 | 0.031449 0.883644 0.500000 N 751 | 0.964335 0.836664 0.500000 N 752 | 0.051583 0.997738 0.500000 N 753 | 0.984469 0.950758 0.500000 N 754 | 0.901437 0.069376 0.500000 C 755 | 0.834323 0.022396 0.500000 C 756 | 0.921571 0.183470 0.500000 C 757 | 0.854457 0.136490 0.500000 C 758 | 0.787343 0.089510 0.500000 C 759 | 0.720229 0.042530 0.500000 C 760 | 0.941705 0.297564 0.500000 C 761 | 0.874591 0.250584 0.500000 C 762 | 0.807477 0.203604 0.500000 C 763 | 0.740363 0.156624 0.500000 C 764 | 0.673249 0.109644 0.500000 C 765 | 0.606135 0.062664 0.500000 C 766 | 0.539021 0.015685 0.500000 C 767 | 0.894726 0.364678 0.500000 C 768 | 0.827611 0.317698 0.500000 C 769 | 0.760497 0.270718 0.500000 C 770 | 0.693383 0.223738 0.500000 C 771 | 0.626269 0.176758 0.500000 C 772 | 0.559155 0.129779 0.500000 C 773 | 0.492041 0.082799 0.500000 C 774 | 0.424927 0.035819 0.500000 C 775 | 0.914860 0.478772 0.500000 C 776 | 0.847746 0.431792 0.500000 C 777 | 0.780632 0.384812 0.500000 C 778 | 0.713517 0.337832 0.500000 C 779 | 0.646403 0.290852 0.500000 C 780 | 0.579289 0.243872 0.500000 C 781 | 0.512175 0.196893 0.500000 C 782 | 0.445061 0.149913 0.500000 C 783 | 0.377947 0.102933 0.500000 C 784 | 0.310833 0.055953 0.500000 C 785 | 0.243719 0.008973 0.500000 C 786 | 0.934994 0.592866 0.500000 C 787 | 0.867880 0.545886 0.500000 C 788 | 0.800766 0.498906 0.500000 C 789 | 0.733652 0.451926 0.500000 C 790 | 0.666538 0.404946 0.500000 C 791 | 0.599423 0.357966 0.500000 C 792 | 0.532309 0.310987 0.500000 C 793 | 0.465195 0.264007 0.500000 C 794 | 0.398081 0.217027 0.500000 C 795 | 0.330967 0.170047 0.500000 C 796 | 0.263853 0.123067 0.500000 C 797 | 0.196739 0.076087 0.500000 C 798 | 0.129625 0.029107 0.500000 C 799 | 0.888014 0.659980 0.500000 C 800 | 0.820900 0.613000 0.500000 C 801 | 0.753786 0.566020 0.500000 C 802 | 0.686672 0.519040 0.500000 C 803 | 0.619558 0.472060 0.500000 C 804 | 0.552444 0.425081 0.500000 C 805 | 0.485330 0.378101 0.500000 C 806 | 0.418215 0.331121 0.500000 C 807 | 0.351101 0.284141 0.500000 C 808 | 0.283987 0.237161 0.500000 C 809 | 0.216873 0.190181 0.500000 C 810 | 0.149759 0.143201 0.500000 C 811 | 0.082645 0.096221 0.500000 C 812 | 0.015531 0.049242 0.500000 C 813 | 0.948417 0.002262 0.500000 C 814 | 0.908148 0.774074 0.500000 C 815 | 0.841034 0.727094 0.500000 C 816 | 0.773920 0.680114 0.500000 C 817 | 0.706806 0.633134 0.500000 C 818 | 0.639692 0.586154 0.500000 C 819 | 0.572578 0.539174 0.500000 C 820 | 0.505464 0.492195 0.500000 C 821 | 0.438350 0.445215 0.500000 C 822 | 0.371236 0.398235 0.500000 C 823 | 0.304121 0.351255 0.500000 C 824 | 0.237007 0.304275 0.500000 C 825 | 0.169893 0.257295 0.500000 C 826 | 0.102779 0.210315 0.500000 C 827 | 0.035665 0.163336 0.500000 C 828 | 0.968551 0.116356 0.500000 C 829 | 0.928283 0.888168 0.500000 C 830 | 0.861168 0.841188 0.500000 C 831 | 0.794054 0.794208 0.500000 C 832 | 0.726940 0.747228 0.500000 C 833 | 0.659826 0.700248 0.500000 C 834 | 0.592712 0.653268 0.500000 C 835 | 0.525598 0.606289 0.500000 C 836 | 0.458484 0.559309 0.500000 C 837 | 0.391370 0.512329 0.500000 C 838 | 0.324256 0.465349 0.500000 C 839 | 0.257142 0.418369 0.500000 C 840 | 0.190028 0.371389 0.500000 C 841 | 0.122913 0.324409 0.500000 C 842 | 0.055799 0.277430 0.500000 C 843 | 0.988685 0.230450 0.500000 C 844 | 0.881303 0.955282 0.500000 C 845 | 0.814189 0.908302 0.500000 C 846 | 0.747074 0.861322 0.500000 C 847 | 0.679960 0.814342 0.500000 C 848 | 0.612846 0.767362 0.500000 C 849 | 0.545732 0.720383 0.500000 C 850 | 0.478618 0.673403 0.500000 C 851 | 0.411504 0.626423 0.500000 C 852 | 0.344390 0.579443 0.500000 C 853 | 0.277276 0.532463 0.500000 C 854 | 0.210162 0.485483 0.500000 C 855 | 0.143048 0.438503 0.500000 C 856 | 0.075934 0.391523 0.500000 C 857 | 0.008819 0.344544 0.500000 C 858 | 0.767209 0.975416 0.500000 C 859 | 0.700095 0.928436 0.500000 C 860 | 0.632981 0.881456 0.500000 C 861 | 0.565866 0.834477 0.500000 C 862 | 0.498752 0.787497 0.500000 C 863 | 0.431638 0.740517 0.500000 C 864 | 0.364524 0.693537 0.500000 C 865 | 0.297410 0.646557 0.500000 C 866 | 0.230296 0.599577 0.500000 C 867 | 0.163182 0.552597 0.500000 C 868 | 0.096068 0.505617 0.500000 C 869 | 0.028954 0.458638 0.500000 C 870 | 0.961840 0.411658 0.500000 C 871 | 0.653115 0.995550 0.500000 C 872 | 0.586001 0.948570 0.500000 C 873 | 0.518887 0.901591 0.500000 C 874 | 0.451772 0.854611 0.500000 C 875 | 0.384658 0.807631 0.500000 C 876 | 0.317544 0.760651 0.500000 C 877 | 0.250430 0.713671 0.500000 C 878 | 0.183316 0.666691 0.500000 C 879 | 0.116202 0.619711 0.500000 C 880 | 0.049088 0.572732 0.500000 C 881 | 0.981974 0.525752 0.500000 C 882 | 0.471907 0.968705 0.500000 C 883 | 0.404793 0.921725 0.500000 C 884 | 0.337679 0.874745 0.500000 C 885 | 0.270564 0.827765 0.500000 C 886 | 0.203450 0.780785 0.500000 C 887 | 0.136336 0.733805 0.500000 C 888 | 0.069222 0.686826 0.500000 C 889 | 0.002108 0.639846 0.500000 C 890 | 0.357813 0.988839 0.500000 C 891 | 0.290699 0.941859 0.500000 C 892 | 0.223585 0.894879 0.500000 C 893 | 0.156470 0.847899 0.500000 C 894 | 0.089356 0.800919 0.500000 C 895 | 0.022242 0.753940 0.500000 C 896 | 0.955128 0.706960 0.500000 C 897 | 0.176605 0.961993 0.500000 C 898 | 0.109491 0.915013 0.500000 C 899 | 0.042377 0.868034 0.500000 C 900 | 0.975262 0.821054 0.500000 C 901 | 0.062511 0.982128 0.500000 C 902 | 0.995397 0.935148 0.500000 C 903 | 0.878386 0.082784 0.565408 H 904 | 0.811272 0.035805 0.565408 H 905 | 0.898520 0.196878 0.565408 H 906 | 0.831406 0.149899 0.565408 H 907 | 0.764292 0.102919 0.565408 H 908 | 0.697178 0.055939 0.565408 H 909 | 0.918654 0.310972 0.565408 H 910 | 0.851540 0.263993 0.565408 H 911 | 0.784426 0.217013 0.565408 H 912 | 0.717312 0.170033 0.565408 H 913 | 0.650198 0.123053 0.565408 H 914 | 0.583084 0.076073 0.565408 H 915 | 0.515970 0.029093 0.565408 H 916 | 0.871674 0.378086 0.565408 H 917 | 0.804560 0.331107 0.565408 H 918 | 0.737446 0.284127 0.565408 H 919 | 0.670332 0.237147 0.565408 H 920 | 0.603218 0.190167 0.565408 H 921 | 0.536104 0.143187 0.565408 H 922 | 0.468990 0.096207 0.565408 H 923 | 0.401876 0.049227 0.565408 H 924 | 0.891809 0.492180 0.565408 H 925 | 0.824694 0.445201 0.565408 H 926 | 0.757580 0.398221 0.565408 H 927 | 0.690466 0.351241 0.565408 H 928 | 0.623352 0.304261 0.565408 H 929 | 0.556238 0.257281 0.565408 H 930 | 0.489124 0.210301 0.565408 H 931 | 0.422010 0.163321 0.565408 H 932 | 0.354896 0.116342 0.565408 H 933 | 0.287782 0.069362 0.565408 H 934 | 0.220668 0.022382 0.565408 H 935 | 0.911943 0.606274 0.565408 H 936 | 0.844829 0.559295 0.565408 H 937 | 0.777715 0.512315 0.565408 H 938 | 0.710601 0.465335 0.565408 H 939 | 0.643486 0.418355 0.565408 H 940 | 0.576372 0.371375 0.565408 H 941 | 0.509258 0.324395 0.565408 H 942 | 0.442144 0.277415 0.565408 H 943 | 0.375030 0.230435 0.565408 H 944 | 0.307916 0.183456 0.565408 H 945 | 0.240802 0.136476 0.565408 H 946 | 0.173688 0.089496 0.565408 H 947 | 0.106574 0.042516 0.565408 H 948 | 0.864963 0.673388 0.565408 H 949 | 0.797849 0.626409 0.565408 H 950 | 0.730735 0.579429 0.565408 H 951 | 0.663621 0.532449 0.565408 H 952 | 0.596507 0.485469 0.565408 H 953 | 0.529392 0.438489 0.565408 H 954 | 0.462278 0.391509 0.565408 H 955 | 0.395164 0.344529 0.565408 H 956 | 0.328050 0.297550 0.565408 H 957 | 0.260936 0.250570 0.565408 H 958 | 0.193822 0.203590 0.565408 H 959 | 0.126708 0.156610 0.565408 H 960 | 0.059594 0.109630 0.565408 H 961 | 0.992480 0.062650 0.565408 H 962 | 0.925366 0.015670 0.565408 H 963 | 0.885097 0.787482 0.565408 H 964 | 0.817983 0.740503 0.565408 H 965 | 0.750869 0.693523 0.565408 H 966 | 0.683755 0.646543 0.565408 H 967 | 0.616641 0.599563 0.565408 H 968 | 0.549527 0.552583 0.565408 H 969 | 0.482413 0.505603 0.565408 H 970 | 0.415298 0.458623 0.565408 H 971 | 0.348184 0.411644 0.565408 H 972 | 0.281070 0.364664 0.565408 H 973 | 0.213956 0.317684 0.565408 H 974 | 0.146842 0.270704 0.565408 H 975 | 0.079728 0.223724 0.565408 H 976 | 0.012614 0.176744 0.565408 H 977 | 0.945500 0.129764 0.565408 H 978 | 0.905231 0.901576 0.565408 H 979 | 0.838117 0.854597 0.565408 H 980 | 0.771003 0.807617 0.565408 H 981 | 0.703889 0.760637 0.565408 H 982 | 0.636775 0.713657 0.565408 H 983 | 0.569661 0.666677 0.565408 H 984 | 0.502547 0.619697 0.565408 H 985 | 0.435433 0.572717 0.565408 H 986 | 0.368319 0.525737 0.565408 H 987 | 0.301205 0.478758 0.565408 H 988 | 0.234090 0.431778 0.565408 H 989 | 0.166976 0.384798 0.565408 H 990 | 0.099862 0.337818 0.565408 H 991 | 0.032748 0.290838 0.565408 H 992 | 0.965634 0.243858 0.565408 H 993 | 0.858252 0.968691 0.565408 H 994 | 0.791137 0.921711 0.565408 H 995 | 0.724023 0.874731 0.565408 H 996 | 0.656909 0.827751 0.565408 H 997 | 0.589795 0.780771 0.565408 H 998 | 0.522681 0.733791 0.565408 H 999 | 0.455567 0.686811 0.565408 H 1000 | 0.388453 0.639831 0.565408 H 1001 | 0.321339 0.592852 0.565408 H 1002 | 0.254225 0.545872 0.565408 H 1003 | 0.187111 0.498892 0.565408 H 1004 | 0.119996 0.451912 0.565408 H 1005 | 0.052882 0.404932 0.565408 H 1006 | 0.985768 0.357952 0.565408 H 1007 | 0.744158 0.988825 0.565408 H 1008 | 0.677043 0.941845 0.565408 H 1009 | 0.609929 0.894865 0.565408 H 1010 | 0.542815 0.847885 0.565408 H 1011 | 0.475701 0.800905 0.565408 H 1012 | 0.408587 0.753925 0.565408 H 1013 | 0.341473 0.706946 0.565408 H 1014 | 0.274359 0.659966 0.565408 H 1015 | 0.207245 0.612986 0.565408 H 1016 | 0.140131 0.566006 0.565408 H 1017 | 0.073017 0.519026 0.565408 H 1018 | 0.005903 0.472046 0.565408 H 1019 | 0.938788 0.425066 0.565408 H 1020 | 0.630064 0.008959 0.565408 H 1021 | 0.562950 0.961979 0.565408 H 1022 | 0.495835 0.914999 0.565408 H 1023 | 0.428721 0.868019 0.565408 H 1024 | 0.361607 0.821040 0.565408 H 1025 | 0.294493 0.774060 0.565408 H 1026 | 0.227379 0.727080 0.565408 H 1027 | 0.160265 0.680100 0.565408 H 1028 | 0.093151 0.633120 0.565408 H 1029 | 0.026037 0.586140 0.565408 H 1030 | 0.958923 0.539160 0.565408 H 1031 | 0.448856 0.982113 0.565408 H 1032 | 0.381741 0.935133 0.565408 H 1033 | 0.314627 0.888154 0.565408 H 1034 | 0.247513 0.841174 0.565408 H 1035 | 0.180399 0.794194 0.565408 H 1036 | 0.113285 0.747214 0.565408 H 1037 | 0.046171 0.700234 0.565408 H 1038 | 0.979057 0.653254 0.565408 H 1039 | 0.334762 0.002248 0.565408 H 1040 | 0.267647 0.955268 0.565408 H 1041 | 0.200533 0.908288 0.565408 H 1042 | 0.133419 0.861308 0.565408 H 1043 | 0.066305 0.814328 0.565408 H 1044 | 0.999191 0.767348 0.565408 H 1045 | 0.932077 0.720368 0.565408 H 1046 | 0.153554 0.975402 0.565408 H 1047 | 0.086439 0.928422 0.565408 H 1048 | 0.019325 0.881442 0.565408 H 1049 | 0.952211 0.834462 0.565408 H 1050 | 0.039460 0.995536 0.565408 H 1051 | 0.972345 0.948556 0.565408 H 1052 | 0.896021 0.095116 0.583893 H 1053 | 0.828907 0.048136 0.583893 H 1054 | 0.916155 0.209210 0.583893 H 1055 | 0.849041 0.162230 0.583893 H 1056 | 0.781927 0.115250 0.583893 H 1057 | 0.714813 0.068270 0.583893 H 1058 | 0.936289 0.323304 0.583893 H 1059 | 0.869175 0.276324 0.583893 H 1060 | 0.802061 0.229344 0.583893 H 1061 | 0.734947 0.182364 0.583893 H 1062 | 0.667833 0.135385 0.583893 H 1063 | 0.600719 0.088405 0.583893 H 1064 | 0.533605 0.041425 0.583893 H 1065 | 0.889309 0.390418 0.583893 H 1066 | 0.822195 0.343438 0.583893 H 1067 | 0.755081 0.296458 0.583893 H 1068 | 0.687967 0.249479 0.583893 H 1069 | 0.620853 0.202499 0.583893 H 1070 | 0.553739 0.155519 0.583893 H 1071 | 0.486625 0.108539 0.583893 H 1072 | 0.419511 0.061559 0.583893 H 1073 | 0.909444 0.504512 0.583893 H 1074 | 0.842330 0.457532 0.583893 H 1075 | 0.775215 0.410552 0.583893 H 1076 | 0.708101 0.363572 0.583893 H 1077 | 0.640987 0.316593 0.583893 H 1078 | 0.573873 0.269613 0.583893 H 1079 | 0.506759 0.222633 0.583893 H 1080 | 0.439645 0.175653 0.583893 H 1081 | 0.372531 0.128673 0.583893 H 1082 | 0.305417 0.081693 0.583893 H 1083 | 0.238303 0.034713 0.583893 H 1084 | 0.929578 0.618606 0.583893 H 1085 | 0.862464 0.571626 0.583893 H 1086 | 0.795350 0.524646 0.583893 H 1087 | 0.728236 0.477666 0.583893 H 1088 | 0.661122 0.430687 0.583893 H 1089 | 0.594007 0.383707 0.583893 H 1090 | 0.526893 0.336727 0.583893 H 1091 | 0.459779 0.289747 0.583893 H 1092 | 0.392665 0.242767 0.583893 H 1093 | 0.325551 0.195787 0.583893 H 1094 | 0.258437 0.148807 0.583893 H 1095 | 0.191323 0.101828 0.583893 H 1096 | 0.124209 0.054848 0.583893 H 1097 | 0.882598 0.685720 0.583893 H 1098 | 0.815484 0.638740 0.583893 H 1099 | 0.748370 0.591760 0.583893 H 1100 | 0.681256 0.544781 0.583893 H 1101 | 0.614142 0.497801 0.583893 H 1102 | 0.547028 0.450821 0.583893 H 1103 | 0.479913 0.403841 0.583893 H 1104 | 0.412799 0.356861 0.583893 H 1105 | 0.345685 0.309881 0.583893 H 1106 | 0.278571 0.262901 0.583893 H 1107 | 0.211457 0.215921 0.583893 H 1108 | 0.144343 0.168942 0.583893 H 1109 | 0.077229 0.121962 0.583893 H 1110 | 0.010115 0.074982 0.583893 H 1111 | 0.943001 0.028002 0.583893 H 1112 | 0.902732 0.799814 0.583893 H 1113 | 0.835618 0.752834 0.583893 H 1114 | 0.768504 0.705854 0.583893 H 1115 | 0.701390 0.658875 0.583893 H 1116 | 0.634276 0.611895 0.583893 H 1117 | 0.567162 0.564915 0.583893 H 1118 | 0.500048 0.517935 0.583893 H 1119 | 0.432934 0.470955 0.583893 H 1120 | 0.365820 0.423975 0.583893 H 1121 | 0.298705 0.376995 0.583893 H 1122 | 0.231591 0.330015 0.583893 H 1123 | 0.164477 0.283036 0.583893 H 1124 | 0.097363 0.236056 0.583893 H 1125 | 0.030249 0.189076 0.583893 H 1126 | 0.963135 0.142096 0.583893 H 1127 | 0.922866 0.913908 0.583893 H 1128 | 0.855752 0.866928 0.583893 H 1129 | 0.788638 0.819948 0.583893 H 1130 | 0.721524 0.772968 0.583893 H 1131 | 0.654410 0.725989 0.583893 H 1132 | 0.587296 0.679009 0.583893 H 1133 | 0.520182 0.632029 0.583893 H 1134 | 0.453068 0.585049 0.583893 H 1135 | 0.385954 0.538069 0.583893 H 1136 | 0.318840 0.491089 0.583893 H 1137 | 0.251726 0.444109 0.583893 H 1138 | 0.184611 0.397130 0.583893 H 1139 | 0.117497 0.350150 0.583893 H 1140 | 0.050383 0.303170 0.583893 H 1141 | 0.983269 0.256190 0.583893 H 1142 | 0.875887 0.981022 0.583893 H 1143 | 0.808773 0.934042 0.583893 H 1144 | 0.741658 0.887062 0.583893 H 1145 | 0.674544 0.840083 0.583893 H 1146 | 0.607430 0.793103 0.583893 H 1147 | 0.540316 0.746123 0.583893 H 1148 | 0.473202 0.699143 0.583893 H 1149 | 0.406088 0.652163 0.583893 H 1150 | 0.338974 0.605183 0.583893 H 1151 | 0.271860 0.558203 0.583893 H 1152 | 0.204746 0.511223 0.583893 H 1153 | 0.137632 0.464244 0.583893 H 1154 | 0.070518 0.417264 0.583893 H 1155 | 0.003403 0.370284 0.583893 H 1156 | 0.761793 0.001156 0.583893 H 1157 | 0.694679 0.954177 0.583893 H 1158 | 0.627564 0.907197 0.583893 H 1159 | 0.560450 0.860217 0.583893 H 1160 | 0.493336 0.813237 0.583893 H 1161 | 0.426222 0.766257 0.583893 H 1162 | 0.359108 0.719277 0.583893 H 1163 | 0.291994 0.672297 0.583893 H 1164 | 0.224880 0.625317 0.583893 H 1165 | 0.157766 0.578338 0.583893 H 1166 | 0.090652 0.531358 0.583893 H 1167 | 0.023538 0.484378 0.583893 H 1168 | 0.956424 0.437398 0.583893 H 1169 | 0.647699 0.021291 0.583893 H 1170 | 0.580585 0.974311 0.583893 H 1171 | 0.513471 0.927331 0.583893 H 1172 | 0.446356 0.880351 0.583893 H 1173 | 0.379242 0.833371 0.583893 H 1174 | 0.312128 0.786391 0.583893 H 1175 | 0.245014 0.739411 0.583893 H 1176 | 0.177900 0.692432 0.583893 H 1177 | 0.110786 0.645452 0.583893 H 1178 | 0.043672 0.598472 0.583893 H 1179 | 0.976558 0.551492 0.583893 H 1180 | 0.466491 0.994445 0.583893 H 1181 | 0.399377 0.947465 0.583893 H 1182 | 0.332262 0.900485 0.583893 H 1183 | 0.265148 0.853505 0.583893 H 1184 | 0.198034 0.806526 0.583893 H 1185 | 0.130920 0.759546 0.583893 H 1186 | 0.063806 0.712566 0.583893 H 1187 | 0.996692 0.665586 0.583893 H 1188 | 0.352397 0.014579 0.583893 H 1189 | 0.285283 0.967599 0.583893 H 1190 | 0.218169 0.920619 0.583893 H 1191 | 0.151054 0.873640 0.583893 H 1192 | 0.083940 0.826660 0.583893 H 1193 | 0.016826 0.779680 0.583893 H 1194 | 0.949712 0.732700 0.583893 H 1195 | 0.171189 0.987734 0.583893 H 1196 | 0.104075 0.940754 0.583893 H 1197 | 0.036960 0.893774 0.583893 H 1198 | 0.969846 0.846794 0.583893 H 1199 | 0.057095 0.007868 0.583893 H 1200 | 0.989981 0.960888 0.583893 H 1201 | 0.903309 0.065057 0.663450 H 1202 | 0.836195 0.018077 0.663450 H 1203 | 0.923444 0.179151 0.663450 H 1204 | 0.856330 0.132171 0.663450 H 1205 | 0.789215 0.085191 0.663450 H 1206 | 0.722101 0.038211 0.663450 H 1207 | 0.943578 0.293245 0.663450 H 1208 | 0.876464 0.246265 0.663450 H 1209 | 0.809350 0.199285 0.663450 H 1210 | 0.742236 0.152305 0.663450 H 1211 | 0.675121 0.105326 0.663450 H 1212 | 0.608007 0.058346 0.663450 H 1213 | 0.540893 0.011366 0.663450 H 1214 | 0.896598 0.360359 0.663450 H 1215 | 0.829484 0.313379 0.663450 H 1216 | 0.762370 0.266399 0.663450 H 1217 | 0.695256 0.219419 0.663450 H 1218 | 0.628142 0.172440 0.663450 H 1219 | 0.561028 0.125460 0.663450 H 1220 | 0.493913 0.078480 0.663450 H 1221 | 0.426799 0.031500 0.663450 H 1222 | 0.916732 0.474453 0.663450 H 1223 | 0.849618 0.427473 0.663450 H 1224 | 0.782504 0.380493 0.663450 H 1225 | 0.715390 0.333513 0.663450 H 1226 | 0.648276 0.286534 0.663450 H 1227 | 0.581162 0.239554 0.663450 H 1228 | 0.514048 0.192574 0.663450 H 1229 | 0.446934 0.145594 0.663450 H 1230 | 0.379819 0.098614 0.663450 H 1231 | 0.312705 0.051634 0.663450 H 1232 | 0.245591 0.004654 0.663450 H 1233 | 0.936866 0.588547 0.663450 H 1234 | 0.869752 0.541567 0.663450 H 1235 | 0.802638 0.494587 0.663450 H 1236 | 0.735524 0.447607 0.663450 H 1237 | 0.668410 0.400628 0.663450 H 1238 | 0.601296 0.353648 0.663450 H 1239 | 0.534182 0.306668 0.663450 H 1240 | 0.467068 0.259688 0.663450 H 1241 | 0.399954 0.212708 0.663450 H 1242 | 0.332840 0.165728 0.663450 H 1243 | 0.265726 0.118748 0.663450 H 1244 | 0.198611 0.071768 0.663450 H 1245 | 0.131497 0.024789 0.663450 H 1246 | 0.889887 0.655661 0.663450 H 1247 | 0.822772 0.608681 0.663450 H 1248 | 0.755658 0.561701 0.663450 H 1249 | 0.688544 0.514721 0.663450 H 1250 | 0.621430 0.467742 0.663450 H 1251 | 0.554316 0.420762 0.663450 H 1252 | 0.487202 0.373782 0.663450 H 1253 | 0.420088 0.326802 0.663450 H 1254 | 0.352974 0.279822 0.663450 H 1255 | 0.285860 0.232842 0.663450 H 1256 | 0.218746 0.185862 0.663450 H 1257 | 0.151632 0.138883 0.663450 H 1258 | 0.084517 0.091903 0.663450 H 1259 | 0.017403 0.044923 0.663450 H 1260 | 0.950289 0.997943 0.663450 H 1261 | 0.910021 0.769755 0.663450 H 1262 | 0.842907 0.722775 0.663450 H 1263 | 0.775793 0.675795 0.663450 H 1264 | 0.708679 0.628815 0.663450 H 1265 | 0.641564 0.581836 0.663450 H 1266 | 0.574450 0.534856 0.663450 H 1267 | 0.507336 0.487876 0.663450 H 1268 | 0.440222 0.440896 0.663450 H 1269 | 0.373108 0.393916 0.663450 H 1270 | 0.305994 0.346936 0.663450 H 1271 | 0.238880 0.299956 0.663450 H 1272 | 0.171766 0.252977 0.663450 H 1273 | 0.104652 0.205997 0.663450 H 1274 | 0.037538 0.159017 0.663450 H 1275 | 0.970423 0.112037 0.663450 H 1276 | 0.930155 0.883849 0.663450 H 1277 | 0.863041 0.836869 0.663450 H 1278 | 0.795927 0.789889 0.663450 H 1279 | 0.728813 0.742909 0.663450 H 1280 | 0.661699 0.695930 0.663450 H 1281 | 0.594585 0.648950 0.663450 H 1282 | 0.527470 0.601970 0.663450 H 1283 | 0.460356 0.554990 0.663450 H 1284 | 0.393242 0.508010 0.663450 H 1285 | 0.326128 0.461030 0.663450 H 1286 | 0.259014 0.414050 0.663450 H 1287 | 0.191900 0.367070 0.663450 H 1288 | 0.124786 0.320091 0.663450 H 1289 | 0.057672 0.273111 0.663450 H 1290 | 0.990558 0.226131 0.663450 H 1291 | 0.883175 0.950963 0.663450 H 1292 | 0.816061 0.903983 0.663450 H 1293 | 0.748947 0.857003 0.663450 H 1294 | 0.681833 0.810024 0.663450 H 1295 | 0.614719 0.763044 0.663450 H 1296 | 0.547605 0.716064 0.663450 H 1297 | 0.480491 0.669084 0.663450 H 1298 | 0.413377 0.622104 0.663450 H 1299 | 0.346262 0.575124 0.663450 H 1300 | 0.279148 0.528144 0.663450 H 1301 | 0.212034 0.481164 0.663450 H 1302 | 0.144920 0.434185 0.663450 H 1303 | 0.077806 0.387205 0.663450 H 1304 | 0.010692 0.340225 0.663450 H 1305 | 0.769081 0.971097 0.663450 H 1306 | 0.701967 0.924117 0.663450 H 1307 | 0.634853 0.877138 0.663450 H 1308 | 0.567739 0.830158 0.663450 H 1309 | 0.500625 0.783178 0.663450 H 1310 | 0.433511 0.736198 0.663450 H 1311 | 0.366397 0.689218 0.663450 H 1312 | 0.299283 0.642238 0.663450 H 1313 | 0.232168 0.595258 0.663450 H 1314 | 0.165054 0.548279 0.663450 H 1315 | 0.097940 0.501299 0.663450 H 1316 | 0.030826 0.454319 0.663450 H 1317 | 0.963712 0.407339 0.663450 H 1318 | 0.654987 0.991232 0.663450 H 1319 | 0.587873 0.944252 0.663450 H 1320 | 0.520759 0.897272 0.663450 H 1321 | 0.453645 0.850292 0.663450 H 1322 | 0.386531 0.803312 0.663450 H 1323 | 0.319417 0.756332 0.663450 H 1324 | 0.252303 0.709352 0.663450 H 1325 | 0.185189 0.662373 0.663450 H 1326 | 0.118074 0.615393 0.663450 H 1327 | 0.050960 0.568413 0.663450 H 1328 | 0.983846 0.521433 0.663450 H 1329 | 0.473779 0.964386 0.663450 H 1330 | 0.406665 0.917406 0.663450 H 1331 | 0.339551 0.870426 0.663450 H 1332 | 0.272437 0.823446 0.663450 H 1333 | 0.205323 0.776466 0.663450 H 1334 | 0.138209 0.729487 0.663450 H 1335 | 0.071095 0.682507 0.663450 H 1336 | 0.003981 0.635527 0.663450 H 1337 | 0.359685 0.984520 0.663450 H 1338 | 0.292571 0.937540 0.663450 H 1339 | 0.225457 0.890560 0.663450 H 1340 | 0.158343 0.843581 0.663450 H 1341 | 0.091229 0.796601 0.663450 H 1342 | 0.024115 0.749621 0.663450 H 1343 | 0.957001 0.702641 0.663450 H 1344 | 0.178477 0.957675 0.663450 H 1345 | 0.111363 0.910695 0.663450 H 1346 | 0.044249 0.863715 0.663450 H 1347 | 0.977135 0.816735 0.663450 H 1348 | 0.064383 0.977809 0.663450 H 1349 | 0.997269 0.930829 0.663450 H 1350 | 0.888253 0.089683 0.348385 H 1351 | 0.821139 0.042703 0.348385 H 1352 | 0.908387 0.203777 0.348385 H 1353 | 0.841273 0.156797 0.348385 H 1354 | 0.774159 0.109817 0.348385 H 1355 | 0.707045 0.062837 0.348385 H 1356 | 0.928521 0.317870 0.348385 H 1357 | 0.861407 0.270891 0.348385 H 1358 | 0.794293 0.223911 0.348385 H 1359 | 0.727179 0.176931 0.348385 H 1360 | 0.660065 0.129951 0.348385 H 1361 | 0.592951 0.082971 0.348385 H 1362 | 0.525837 0.035991 0.348385 H 1363 | 0.881541 0.384985 0.348385 H 1364 | 0.814427 0.338005 0.348385 H 1365 | 0.747313 0.291025 0.348385 H 1366 | 0.680199 0.244045 0.348385 H 1367 | 0.613085 0.197065 0.348385 H 1368 | 0.545971 0.150085 0.348385 H 1369 | 0.478857 0.103105 0.348385 H 1370 | 0.411743 0.056125 0.348385 H 1371 | 0.901676 0.499079 0.348385 H 1372 | 0.834562 0.452099 0.348385 H 1373 | 0.767447 0.405119 0.348385 H 1374 | 0.700333 0.358139 0.348385 H 1375 | 0.633219 0.311159 0.348385 H 1376 | 0.566105 0.264179 0.348385 H 1377 | 0.498991 0.217199 0.348385 H 1378 | 0.431877 0.170219 0.348385 H 1379 | 0.364763 0.123240 0.348385 H 1380 | 0.297649 0.076260 0.348385 H 1381 | 0.230535 0.029280 0.348385 H 1382 | 0.921810 0.613172 0.348385 H 1383 | 0.854696 0.566193 0.348385 H 1384 | 0.787582 0.519213 0.348385 H 1385 | 0.720468 0.472233 0.348385 H 1386 | 0.653353 0.425253 0.348385 H 1387 | 0.586239 0.378273 0.348385 H 1388 | 0.519125 0.331293 0.348385 H 1389 | 0.452011 0.284313 0.348385 H 1390 | 0.384897 0.237334 0.348385 H 1391 | 0.317783 0.190354 0.348385 H 1392 | 0.250669 0.143374 0.348385 H 1393 | 0.183555 0.096394 0.348385 H 1394 | 0.116441 0.049414 0.348385 H 1395 | 0.874830 0.680287 0.348385 H 1396 | 0.807716 0.633307 0.348385 H 1397 | 0.740602 0.586327 0.348385 H 1398 | 0.673488 0.539347 0.348385 H 1399 | 0.606374 0.492367 0.348385 H 1400 | 0.539259 0.445387 0.348385 H 1401 | 0.472145 0.398407 0.348385 H 1402 | 0.405031 0.351428 0.348385 H 1403 | 0.337917 0.304448 0.348385 H 1404 | 0.270803 0.257468 0.348385 H 1405 | 0.203689 0.210488 0.348385 H 1406 | 0.136575 0.163508 0.348385 H 1407 | 0.069461 0.116528 0.348385 H 1408 | 0.002347 0.069548 0.348385 H 1409 | 0.935233 0.022568 0.348385 H 1410 | 0.894964 0.794381 0.348385 H 1411 | 0.827850 0.747401 0.348385 H 1412 | 0.760736 0.700421 0.348385 H 1413 | 0.693622 0.653441 0.348385 H 1414 | 0.626508 0.606461 0.348385 H 1415 | 0.559394 0.559481 0.348385 H 1416 | 0.492280 0.512501 0.348385 H 1417 | 0.425166 0.465521 0.348385 H 1418 | 0.358051 0.418542 0.348385 H 1419 | 0.290937 0.371562 0.348385 H 1420 | 0.223823 0.324582 0.348385 H 1421 | 0.156709 0.277602 0.348385 H 1422 | 0.089595 0.230622 0.348385 H 1423 | 0.022481 0.183642 0.348385 H 1424 | 0.955367 0.136662 0.348385 H 1425 | 0.915098 0.908474 0.348385 H 1426 | 0.847984 0.861495 0.348385 H 1427 | 0.780870 0.814515 0.348385 H 1428 | 0.713756 0.767535 0.348385 H 1429 | 0.646642 0.720555 0.348385 H 1430 | 0.579528 0.673575 0.348385 H 1431 | 0.512414 0.626595 0.348385 H 1432 | 0.445300 0.579615 0.348385 H 1433 | 0.378186 0.532636 0.348385 H 1434 | 0.311072 0.485656 0.348385 H 1435 | 0.243957 0.438676 0.348385 H 1436 | 0.176843 0.391696 0.348385 H 1437 | 0.109729 0.344716 0.348385 H 1438 | 0.042615 0.297736 0.348385 H 1439 | 0.975501 0.250756 0.348385 H 1440 | 0.868119 0.975589 0.348385 H 1441 | 0.801004 0.928609 0.348385 H 1442 | 0.733890 0.881629 0.348385 H 1443 | 0.666776 0.834649 0.348385 H 1444 | 0.599662 0.787669 0.348385 H 1445 | 0.532548 0.740689 0.348385 H 1446 | 0.465434 0.693709 0.348385 H 1447 | 0.398320 0.646730 0.348385 H 1448 | 0.331206 0.599750 0.348385 H 1449 | 0.264092 0.552770 0.348385 H 1450 | 0.196978 0.505790 0.348385 H 1451 | 0.129864 0.458810 0.348385 H 1452 | 0.062749 0.411830 0.348385 H 1453 | 0.995635 0.364850 0.348385 H 1454 | 0.754025 0.995723 0.348385 H 1455 | 0.686910 0.948743 0.348385 H 1456 | 0.619796 0.901763 0.348385 H 1457 | 0.552682 0.854783 0.348385 H 1458 | 0.485568 0.807803 0.348385 H 1459 | 0.418454 0.760823 0.348385 H 1460 | 0.351340 0.713844 0.348385 H 1461 | 0.284226 0.666864 0.348385 H 1462 | 0.217112 0.619884 0.348385 H 1463 | 0.149998 0.572904 0.348385 H 1464 | 0.082884 0.525924 0.348385 H 1465 | 0.015770 0.478944 0.348385 H 1466 | 0.948655 0.431964 0.348385 H 1467 | 0.639931 0.015857 0.348385 H 1468 | 0.572817 0.968877 0.348385 H 1469 | 0.505702 0.921897 0.348385 H 1470 | 0.438588 0.874917 0.348385 H 1471 | 0.371474 0.827938 0.348385 H 1472 | 0.304360 0.780958 0.348385 H 1473 | 0.237246 0.733978 0.348385 H 1474 | 0.170132 0.686998 0.348385 H 1475 | 0.103018 0.640018 0.348385 H 1476 | 0.035904 0.593038 0.348385 H 1477 | 0.968790 0.546058 0.348385 H 1478 | 0.458723 0.989011 0.348385 H 1479 | 0.391608 0.942032 0.348385 H 1480 | 0.324494 0.895052 0.348385 H 1481 | 0.257380 0.848072 0.348385 H 1482 | 0.190266 0.801092 0.348385 H 1483 | 0.123152 0.754112 0.348385 H 1484 | 0.056038 0.707132 0.348385 H 1485 | 0.988924 0.660152 0.348385 H 1486 | 0.344629 0.009146 0.348385 H 1487 | 0.277515 0.962166 0.348385 H 1488 | 0.210400 0.915186 0.348385 H 1489 | 0.143286 0.868206 0.348385 H 1490 | 0.076172 0.821226 0.348385 H 1491 | 0.009058 0.774246 0.348385 H 1492 | 0.941944 0.727266 0.348385 H 1493 | 0.163421 0.982300 0.348385 H 1494 | 0.096306 0.935320 0.348385 H 1495 | 0.029192 0.888340 0.348385 H 1496 | 0.962078 0.841360 0.348385 H 1497 | 0.049327 0.002434 0.348385 H 1498 | 0.982213 0.955454 0.348385 H 1499 | 0.913956 0.072551 0.428360 H 1500 | 0.846842 0.025571 0.428360 H 1501 | 0.934090 0.186645 0.428360 H 1502 | 0.866976 0.139665 0.428360 H 1503 | 0.799862 0.092686 0.428360 H 1504 | 0.732748 0.045706 0.428360 H 1505 | 0.954224 0.300739 0.428360 H 1506 | 0.887110 0.253759 0.428360 H 1507 | 0.819996 0.206779 0.428360 H 1508 | 0.752882 0.159800 0.428360 H 1509 | 0.685768 0.112820 0.428360 H 1510 | 0.618654 0.065840 0.428360 H 1511 | 0.551540 0.018860 0.428360 H 1512 | 0.907244 0.367853 0.428360 H 1513 | 0.840130 0.320873 0.428360 H 1514 | 0.773016 0.273894 0.428360 H 1515 | 0.705902 0.226914 0.428360 H 1516 | 0.638788 0.179934 0.428360 H 1517 | 0.571674 0.132954 0.428360 H 1518 | 0.504560 0.085974 0.428360 H 1519 | 0.437446 0.038994 0.428360 H 1520 | 0.927379 0.481947 0.428360 H 1521 | 0.860264 0.434967 0.428360 H 1522 | 0.793150 0.387988 0.428360 H 1523 | 0.726036 0.341008 0.428360 H 1524 | 0.658922 0.294028 0.428360 H 1525 | 0.591808 0.247048 0.428360 H 1526 | 0.524694 0.200068 0.428360 H 1527 | 0.457580 0.153088 0.428360 H 1528 | 0.390466 0.106108 0.428360 H 1529 | 0.323352 0.059128 0.428360 H 1530 | 0.256238 0.012149 0.428360 H 1531 | 0.947513 0.596041 0.428360 H 1532 | 0.880399 0.549061 0.428360 H 1533 | 0.813285 0.502082 0.428360 H 1534 | 0.746170 0.455102 0.428360 H 1535 | 0.679056 0.408122 0.428360 H 1536 | 0.611942 0.361142 0.428360 H 1537 | 0.544828 0.314162 0.428360 H 1538 | 0.477714 0.267182 0.428360 H 1539 | 0.410600 0.220202 0.428360 H 1540 | 0.343486 0.173222 0.428360 H 1541 | 0.276372 0.126243 0.428360 H 1542 | 0.209258 0.079263 0.428360 H 1543 | 0.142144 0.032283 0.428360 H 1544 | 0.900533 0.663155 0.428360 H 1545 | 0.833419 0.616175 0.428360 H 1546 | 0.766305 0.569196 0.428360 H 1547 | 0.699191 0.522216 0.428360 H 1548 | 0.632077 0.475236 0.428360 H 1549 | 0.564962 0.428256 0.428360 H 1550 | 0.497848 0.381276 0.428360 H 1551 | 0.430734 0.334296 0.428360 H 1552 | 0.363620 0.287316 0.428360 H 1553 | 0.296506 0.240337 0.428360 H 1554 | 0.229392 0.193357 0.428360 H 1555 | 0.162278 0.146377 0.428360 H 1556 | 0.095164 0.099397 0.428360 H 1557 | 0.028050 0.052417 0.428360 H 1558 | 0.960936 0.005437 0.428360 H 1559 | 0.920667 0.777249 0.428360 H 1560 | 0.853553 0.730269 0.428360 H 1561 | 0.786439 0.683290 0.428360 H 1562 | 0.719325 0.636310 0.428360 H 1563 | 0.652211 0.589330 0.428360 H 1564 | 0.585097 0.542350 0.428360 H 1565 | 0.517983 0.495370 0.428360 H 1566 | 0.450868 0.448390 0.428360 H 1567 | 0.383754 0.401410 0.428360 H 1568 | 0.316640 0.354430 0.428360 H 1569 | 0.249526 0.307451 0.428360 H 1570 | 0.182412 0.260471 0.428360 H 1571 | 0.115298 0.213491 0.428360 H 1572 | 0.048184 0.166511 0.428360 H 1573 | 0.981070 0.119531 0.428360 H 1574 | 0.940801 0.891343 0.428360 H 1575 | 0.873687 0.844363 0.428360 H 1576 | 0.806573 0.797384 0.428360 H 1577 | 0.739459 0.750404 0.428360 H 1578 | 0.672345 0.703424 0.428360 H 1579 | 0.605231 0.656444 0.428360 H 1580 | 0.538117 0.609464 0.428360 H 1581 | 0.471003 0.562484 0.428360 H 1582 | 0.403889 0.515504 0.428360 H 1583 | 0.336774 0.468524 0.428360 H 1584 | 0.269660 0.421545 0.428360 H 1585 | 0.202546 0.374565 0.428360 H 1586 | 0.135432 0.327585 0.428360 H 1587 | 0.068318 0.280605 0.428360 H 1588 | 0.001204 0.233625 0.428360 H 1589 | 0.893821 0.958457 0.428360 H 1590 | 0.826707 0.911477 0.428360 H 1591 | 0.759593 0.864498 0.428360 H 1592 | 0.692479 0.817518 0.428360 H 1593 | 0.625365 0.770538 0.428360 H 1594 | 0.558251 0.723558 0.428360 H 1595 | 0.491137 0.676578 0.428360 H 1596 | 0.424023 0.629598 0.428360 H 1597 | 0.356909 0.582618 0.428360 H 1598 | 0.289795 0.535639 0.428360 H 1599 | 0.222681 0.488659 0.428360 H 1600 | 0.155566 0.441679 0.428360 H 1601 | 0.088452 0.394699 0.428360 H 1602 | 0.021338 0.347719 0.428360 H 1603 | 0.779728 0.978592 0.428360 H 1604 | 0.712613 0.931612 0.428360 H 1605 | 0.645499 0.884632 0.428360 H 1606 | 0.578385 0.837652 0.428360 H 1607 | 0.511271 0.790672 0.428360 H 1608 | 0.444157 0.743692 0.428360 H 1609 | 0.377043 0.696712 0.428360 H 1610 | 0.309929 0.649733 0.428360 H 1611 | 0.242815 0.602753 0.428360 H 1612 | 0.175701 0.555773 0.428360 H 1613 | 0.108587 0.508793 0.428360 H 1614 | 0.041472 0.461813 0.428360 H 1615 | 0.974358 0.414833 0.428360 H 1616 | 0.665634 0.998726 0.428360 H 1617 | 0.598519 0.951746 0.428360 H 1618 | 0.531405 0.904766 0.428360 H 1619 | 0.464291 0.857786 0.428360 H 1620 | 0.397177 0.810806 0.428360 H 1621 | 0.330063 0.763826 0.428360 H 1622 | 0.262949 0.716847 0.428360 H 1623 | 0.195835 0.669867 0.428360 H 1624 | 0.128721 0.622887 0.428360 H 1625 | 0.061607 0.575907 0.428360 H 1626 | 0.994493 0.528927 0.428360 H 1627 | 0.484425 0.971880 0.428360 H 1628 | 0.417311 0.924900 0.428360 H 1629 | 0.350197 0.877920 0.428360 H 1630 | 0.283083 0.830941 0.428360 H 1631 | 0.215969 0.783961 0.428360 H 1632 | 0.148855 0.736981 0.428360 H 1633 | 0.081741 0.690001 0.428360 H 1634 | 0.014627 0.643021 0.428360 H 1635 | 0.370332 0.992014 0.428360 H 1636 | 0.303217 0.945035 0.428360 H 1637 | 0.236103 0.898055 0.428360 H 1638 | 0.168989 0.851075 0.428360 H 1639 | 0.101875 0.804095 0.428360 H 1640 | 0.034761 0.757115 0.428360 H 1641 | 0.967647 0.710135 0.428360 H 1642 | 0.189123 0.965169 0.428360 H 1643 | 0.122009 0.918189 0.428360 H 1644 | 0.054895 0.871209 0.428360 H 1645 | 0.987781 0.824229 0.428360 H 1646 | 0.075030 0.985303 0.428360 H 1647 | 0.007915 0.938323 0.428360 H 1648 | 0.894938 0.059250 0.408319 H 1649 | 0.827824 0.012270 0.408319 H 1650 | 0.915072 0.173344 0.408319 H 1651 | 0.847958 0.126364 0.408319 H 1652 | 0.780844 0.079384 0.408319 H 1653 | 0.713730 0.032404 0.408319 H 1654 | 0.935206 0.287438 0.408319 H 1655 | 0.868092 0.240458 0.408319 H 1656 | 0.800978 0.193478 0.408319 H 1657 | 0.733864 0.146498 0.408319 H 1658 | 0.666750 0.099519 0.408319 H 1659 | 0.599636 0.052539 0.408319 H 1660 | 0.532522 0.005559 0.408319 H 1661 | 0.888226 0.354552 0.408319 H 1662 | 0.821112 0.307572 0.408319 H 1663 | 0.753998 0.260592 0.408319 H 1664 | 0.686884 0.213612 0.408319 H 1665 | 0.619770 0.166633 0.408319 H 1666 | 0.552656 0.119653 0.408319 H 1667 | 0.485542 0.072673 0.408319 H 1668 | 0.418428 0.025693 0.408319 H 1669 | 0.908361 0.468646 0.408319 H 1670 | 0.841246 0.421666 0.408319 H 1671 | 0.774132 0.374686 0.408319 H 1672 | 0.707018 0.327706 0.408319 H 1673 | 0.639904 0.280727 0.408319 H 1674 | 0.572790 0.233747 0.408319 H 1675 | 0.505676 0.186767 0.408319 H 1676 | 0.438562 0.139787 0.408319 H 1677 | 0.371448 0.092807 0.408319 H 1678 | 0.304334 0.045827 0.408319 H 1679 | 0.237220 0.998847 0.408319 H 1680 | 0.928495 0.582740 0.408319 H 1681 | 0.861381 0.535760 0.408319 H 1682 | 0.794267 0.488780 0.408319 H 1683 | 0.727152 0.441800 0.408319 H 1684 | 0.660038 0.394821 0.408319 H 1685 | 0.592924 0.347841 0.408319 H 1686 | 0.525810 0.300861 0.408319 H 1687 | 0.458696 0.253881 0.408319 H 1688 | 0.391582 0.206901 0.408319 H 1689 | 0.324468 0.159921 0.408319 H 1690 | 0.257354 0.112941 0.408319 H 1691 | 0.190240 0.065961 0.408319 H 1692 | 0.123126 0.018982 0.408319 H 1693 | 0.881515 0.649854 0.408319 H 1694 | 0.814401 0.602874 0.408319 H 1695 | 0.747287 0.555894 0.408319 H 1696 | 0.680173 0.508914 0.408319 H 1697 | 0.613059 0.461935 0.408319 H 1698 | 0.545944 0.414955 0.408319 H 1699 | 0.478830 0.367975 0.408319 H 1700 | 0.411716 0.320995 0.408319 H 1701 | 0.344602 0.274015 0.408319 H 1702 | 0.277488 0.227035 0.408319 H 1703 | 0.210374 0.180055 0.408319 H 1704 | 0.143260 0.133076 0.408319 H 1705 | 0.076146 0.086096 0.408319 H 1706 | 0.009032 0.039116 0.408319 H 1707 | 0.941918 0.992136 0.408319 H 1708 | 0.901649 0.763948 0.408319 H 1709 | 0.834535 0.716968 0.408319 H 1710 | 0.767421 0.669988 0.408319 H 1711 | 0.700307 0.623008 0.408319 H 1712 | 0.633193 0.576029 0.408319 H 1713 | 0.566079 0.529049 0.408319 H 1714 | 0.498965 0.482069 0.408319 H 1715 | 0.431850 0.435089 0.408319 H 1716 | 0.364736 0.388109 0.408319 H 1717 | 0.297622 0.341129 0.408319 H 1718 | 0.230508 0.294149 0.408319 H 1719 | 0.163394 0.247170 0.408319 H 1720 | 0.096280 0.200190 0.408319 H 1721 | 0.029166 0.153210 0.408319 H 1722 | 0.962052 0.106230 0.408319 H 1723 | 0.921783 0.878042 0.408319 H 1724 | 0.854669 0.831062 0.408319 H 1725 | 0.787555 0.784082 0.408319 H 1726 | 0.720441 0.737102 0.408319 H 1727 | 0.653327 0.690123 0.408319 H 1728 | 0.586213 0.643143 0.408319 H 1729 | 0.519099 0.596163 0.408319 H 1730 | 0.451985 0.549183 0.408319 H 1731 | 0.384871 0.502203 0.408319 H 1732 | 0.317757 0.455223 0.408319 H 1733 | 0.250642 0.408243 0.408319 H 1734 | 0.183528 0.361263 0.408319 H 1735 | 0.116414 0.314284 0.408319 H 1736 | 0.049300 0.267304 0.408319 H 1737 | 0.982186 0.220324 0.408319 H 1738 | 0.874803 0.945156 0.408319 H 1739 | 0.807689 0.898176 0.408319 H 1740 | 0.740575 0.851196 0.408319 H 1741 | 0.673461 0.804217 0.408319 H 1742 | 0.606347 0.757237 0.408319 H 1743 | 0.539233 0.710257 0.408319 H 1744 | 0.472119 0.663277 0.408319 H 1745 | 0.405005 0.616297 0.408319 H 1746 | 0.337891 0.569317 0.408319 H 1747 | 0.270777 0.522337 0.408319 H 1748 | 0.203663 0.475357 0.408319 H 1749 | 0.136548 0.428378 0.408319 H 1750 | 0.069434 0.381398 0.408319 H 1751 | 0.002320 0.334418 0.408319 H 1752 | 0.760710 0.965290 0.408319 H 1753 | 0.693595 0.918310 0.408319 H 1754 | 0.626481 0.871331 0.408319 H 1755 | 0.559367 0.824351 0.408319 H 1756 | 0.492253 0.777371 0.408319 H 1757 | 0.425139 0.730391 0.408319 H 1758 | 0.358025 0.683411 0.408319 H 1759 | 0.290911 0.636431 0.408319 H 1760 | 0.223797 0.589451 0.408319 H 1761 | 0.156683 0.542472 0.408319 H 1762 | 0.089569 0.495492 0.408319 H 1763 | 0.022454 0.448512 0.408319 H 1764 | 0.955340 0.401532 0.408319 H 1765 | 0.646616 0.985425 0.408319 H 1766 | 0.579501 0.938445 0.408319 H 1767 | 0.512387 0.891465 0.408319 H 1768 | 0.445273 0.844485 0.408319 H 1769 | 0.378159 0.797505 0.408319 H 1770 | 0.311045 0.750525 0.408319 H 1771 | 0.243931 0.703545 0.408319 H 1772 | 0.176817 0.656565 0.408319 H 1773 | 0.109703 0.609586 0.408319 H 1774 | 0.042589 0.562606 0.408319 H 1775 | 0.975475 0.515626 0.408319 H 1776 | 0.465408 0.958579 0.408319 H 1777 | 0.398293 0.911599 0.408319 H 1778 | 0.331179 0.864619 0.408319 H 1779 | 0.264065 0.817639 0.408319 H 1780 | 0.196951 0.770659 0.408319 H 1781 | 0.129837 0.723680 0.408319 H 1782 | 0.062723 0.676700 0.408319 H 1783 | 0.995609 0.629720 0.408319 H 1784 | 0.351314 0.978713 0.408319 H 1785 | 0.284199 0.931733 0.408319 H 1786 | 0.217085 0.884753 0.408319 H 1787 | 0.149971 0.837774 0.408319 H 1788 | 0.082857 0.790794 0.408319 H 1789 | 0.015743 0.743814 0.408319 H 1790 | 0.948629 0.696834 0.408319 H 1791 | 0.170106 0.951868 0.408319 H 1792 | 0.102991 0.904888 0.408319 H 1793 | 0.035877 0.857908 0.408319 H 1794 | 0.968763 0.810928 0.408319 H 1795 | 0.056012 0.972002 0.408319 H 1796 | 0.988897 0.925022 0.408319 H 1797 | -------------------------------------------------------------------------------- /tests/time/out/POSCAR: -------------------------------------------------------------------------------- 1 | Sr298 Ti298 O894 2 | 1.0 3 | 47.666599 0.000000 0.000000 4 | -0.000000 47.666599 0.000000 5 | 0.000000 0.000000 7.810000 6 | Sr Ti O 7 | 298 298 894 8 | direct 9 | 0.953020 0.067114 -0.000000 Sr 10 | 0.885906 0.020134 -0.000000 Sr 11 | 0.973154 0.181208 -0.000000 Sr 12 | 0.906040 0.134228 -0.000000 Sr 13 | 0.838926 0.087248 -0.000000 Sr 14 | 0.771812 0.040268 0.000000 Sr 15 | 0.993289 0.295302 -0.000000 Sr 16 | 0.926174 0.248322 -0.000000 Sr 17 | 0.859060 0.201342 0.000000 Sr 18 | 0.791946 0.154362 -0.000000 Sr 19 | 0.724832 0.107383 0.000000 Sr 20 | 0.657718 0.060403 -0.000000 Sr 21 | 0.590604 0.013423 -0.000000 Sr 22 | 0.946309 0.362416 -0.000000 Sr 23 | 0.879195 0.315436 0.000000 Sr 24 | 0.812081 0.268456 -0.000000 Sr 25 | 0.744966 0.221477 -0.000000 Sr 26 | 0.677852 0.174497 0.000000 Sr 27 | 0.610738 0.127517 -0.000000 Sr 28 | 0.543624 0.080537 0.000000 Sr 29 | 0.476510 0.033557 -0.000000 Sr 30 | 0.966443 0.476510 -0.000000 Sr 31 | 0.899329 0.429530 0.000000 Sr 32 | 0.832215 0.382550 -0.000000 Sr 33 | 0.765101 0.335570 -0.000000 Sr 34 | 0.697987 0.288591 -0.000000 Sr 35 | 0.630872 0.241611 -0.000000 Sr 36 | 0.563758 0.194631 -0.000000 Sr 37 | 0.496644 0.147651 -0.000000 Sr 38 | 0.429530 0.100671 0.000000 Sr 39 | 0.362416 0.053691 0.000000 Sr 40 | 0.295302 0.006711 -0.000000 Sr 41 | 0.986577 0.590604 -0.000000 Sr 42 | 0.919463 0.543624 0.000000 Sr 43 | 0.852349 0.496644 -0.000000 Sr 44 | 0.785235 0.449664 -0.000000 Sr 45 | 0.718121 0.402685 -0.000000 Sr 46 | 0.651007 0.355705 -0.000000 Sr 47 | 0.583893 0.308725 -0.000000 Sr 48 | 0.516779 0.261745 -0.000000 Sr 49 | 0.449664 0.214765 0.000000 Sr 50 | 0.382550 0.167785 -0.000000 Sr 51 | 0.315436 0.120805 -0.000000 Sr 52 | 0.248322 0.073826 -0.000000 Sr 53 | 0.181208 0.026846 0.000000 Sr 54 | 0.939597 0.657718 0.000000 Sr 55 | 0.872483 0.610738 -0.000000 Sr 56 | 0.805369 0.563758 0.000000 Sr 57 | 0.738255 0.516779 -0.000000 Sr 58 | 0.671141 0.469799 -0.000000 Sr 59 | 0.604027 0.422819 -0.000000 Sr 60 | 0.536913 0.375839 -0.000000 Sr 61 | 0.469799 0.328859 0.000000 Sr 62 | 0.402685 0.281879 0.000000 Sr 63 | 0.335570 0.234899 -0.000000 Sr 64 | 0.268456 0.187919 -0.000000 Sr 65 | 0.201342 0.140940 0.000000 Sr 66 | 0.134228 0.093960 -0.000000 Sr 67 | 0.067114 0.046980 -0.000000 Sr 68 | 0.000000 0.000000 0.000000 Sr 69 | 0.959732 0.771812 -0.000000 Sr 70 | 0.892617 0.724832 -0.000000 Sr 71 | 0.825503 0.677852 -0.000000 Sr 72 | 0.758389 0.630872 -0.000000 Sr 73 | 0.691275 0.583893 -0.000000 Sr 74 | 0.624161 0.536913 -0.000000 Sr 75 | 0.557047 0.489933 0.000000 Sr 76 | 0.489933 0.442953 -0.000000 Sr 77 | 0.422819 0.395973 -0.000000 Sr 78 | 0.355705 0.348993 -0.000000 Sr 79 | 0.288591 0.302013 -0.000000 Sr 80 | 0.221477 0.255034 -0.000000 Sr 81 | 0.154362 0.208054 -0.000000 Sr 82 | 0.087248 0.161074 -0.000000 Sr 83 | 0.020134 0.114094 -0.000000 Sr 84 | 0.979866 0.885906 -0.000000 Sr 85 | 0.912752 0.838926 -0.000000 Sr 86 | 0.845638 0.791946 -0.000000 Sr 87 | 0.778523 0.744966 -0.000000 Sr 88 | 0.711409 0.697987 -0.000000 Sr 89 | 0.644295 0.651007 -0.000000 Sr 90 | 0.577181 0.604027 -0.000000 Sr 91 | 0.510067 0.557047 -0.000000 Sr 92 | 0.442953 0.510067 -0.000000 Sr 93 | 0.375839 0.463087 -0.000000 Sr 94 | 0.308725 0.416107 -0.000000 Sr 95 | 0.241611 0.369128 0.000000 Sr 96 | 0.174497 0.322148 -0.000000 Sr 97 | 0.107383 0.275168 0.000000 Sr 98 | 0.040268 0.228188 -0.000000 Sr 99 | 0.932886 0.953020 -0.000000 Sr 100 | 0.865772 0.906040 -0.000000 Sr 101 | 0.798658 0.859060 -0.000000 Sr 102 | 0.731544 0.812081 -0.000000 Sr 103 | 0.664430 0.765101 -0.000000 Sr 104 | 0.597315 0.718121 -0.000000 Sr 105 | 0.530201 0.671141 0.000000 Sr 106 | 0.463087 0.624161 0.000000 Sr 107 | 0.395973 0.577181 -0.000000 Sr 108 | 0.328859 0.530201 -0.000000 Sr 109 | 0.261745 0.483221 -0.000000 Sr 110 | 0.194631 0.436242 -0.000000 Sr 111 | 0.127517 0.389262 -0.000000 Sr 112 | 0.060403 0.342282 -0.000000 Sr 113 | 0.818792 0.973154 -0.000000 Sr 114 | 0.751678 0.926174 -0.000000 Sr 115 | 0.684564 0.879195 -0.000000 Sr 116 | 0.617450 0.832215 -0.000000 Sr 117 | 0.550336 0.785235 -0.000000 Sr 118 | 0.483221 0.738255 0.000000 Sr 119 | 0.416107 0.691275 -0.000000 Sr 120 | 0.348993 0.644295 -0.000000 Sr 121 | 0.281879 0.597315 -0.000000 Sr 122 | 0.214765 0.550336 0.000000 Sr 123 | 0.147651 0.503356 0.000000 Sr 124 | 0.080537 0.456376 -0.000000 Sr 125 | 0.013423 0.409396 -0.000000 Sr 126 | 0.704698 0.993289 -0.000000 Sr 127 | 0.637584 0.946309 0.000000 Sr 128 | 0.570470 0.899329 -0.000000 Sr 129 | 0.503356 0.852349 -0.000000 Sr 130 | 0.436242 0.805369 0.000000 Sr 131 | 0.369128 0.758389 0.000000 Sr 132 | 0.302013 0.711409 -0.000000 Sr 133 | 0.234899 0.664430 -0.000000 Sr 134 | 0.167785 0.617450 -0.000000 Sr 135 | 0.100671 0.570470 0.000000 Sr 136 | 0.033557 0.523490 -0.000000 Sr 137 | 0.523490 0.966443 -0.000000 Sr 138 | 0.456376 0.919463 0.000000 Sr 139 | 0.389262 0.872483 -0.000000 Sr 140 | 0.322148 0.825503 0.000000 Sr 141 | 0.255034 0.778523 -0.000000 Sr 142 | 0.187919 0.731544 -0.000000 Sr 143 | 0.120805 0.684564 -0.000000 Sr 144 | 0.053691 0.637584 -0.000000 Sr 145 | 0.409396 0.986577 0.000000 Sr 146 | 0.342282 0.939597 -0.000000 Sr 147 | 0.275168 0.892617 0.000000 Sr 148 | 0.208054 0.845638 -0.000000 Sr 149 | 0.140940 0.798658 -0.000000 Sr 150 | 0.073826 0.751678 -0.000000 Sr 151 | 0.006711 0.704698 0.000000 Sr 152 | 0.228188 0.959732 -0.000000 Sr 153 | 0.161074 0.912752 -0.000000 Sr 154 | 0.093960 0.865772 -0.000000 Sr 155 | 0.026846 0.818792 -0.000000 Sr 156 | 0.114094 0.979866 0.000000 Sr 157 | 0.046980 0.932886 0.000000 Sr 158 | 0.046980 0.067114 0.500000 Sr 159 | 0.114094 0.020134 0.500000 Sr 160 | 0.026846 0.181208 0.500000 Sr 161 | 0.093960 0.134228 0.500000 Sr 162 | 0.161074 0.087248 0.500000 Sr 163 | 0.228188 0.040268 0.500000 Sr 164 | 0.006711 0.295302 0.500000 Sr 165 | 0.073826 0.248322 0.500000 Sr 166 | 0.140940 0.201342 0.500000 Sr 167 | 0.208054 0.154362 0.500000 Sr 168 | 0.275168 0.107383 0.500000 Sr 169 | 0.342282 0.060403 0.500000 Sr 170 | 0.409396 0.013423 0.500000 Sr 171 | 0.053691 0.362416 0.500000 Sr 172 | 0.120805 0.315436 0.500000 Sr 173 | 0.187919 0.268456 0.500000 Sr 174 | 0.255034 0.221477 0.500000 Sr 175 | 0.322148 0.174497 0.500000 Sr 176 | 0.389262 0.127517 0.500000 Sr 177 | 0.456376 0.080537 0.500000 Sr 178 | 0.523490 0.033557 0.500000 Sr 179 | 0.033557 0.476510 0.500000 Sr 180 | 0.100671 0.429530 0.500000 Sr 181 | 0.167785 0.382550 0.500000 Sr 182 | 0.234899 0.335570 0.500000 Sr 183 | 0.302013 0.288591 0.500000 Sr 184 | 0.369128 0.241611 0.500000 Sr 185 | 0.436242 0.194631 0.500000 Sr 186 | 0.503356 0.147651 0.500000 Sr 187 | 0.570470 0.100671 0.500000 Sr 188 | 0.637584 0.053691 0.500000 Sr 189 | 0.704698 0.006711 0.500000 Sr 190 | 0.013423 0.590604 0.500000 Sr 191 | 0.080537 0.543624 0.500000 Sr 192 | 0.147651 0.496644 0.500000 Sr 193 | 0.214765 0.449664 0.500000 Sr 194 | 0.281879 0.402685 0.500000 Sr 195 | 0.348993 0.355705 0.500000 Sr 196 | 0.416107 0.308725 0.500000 Sr 197 | 0.483221 0.261745 0.500000 Sr 198 | 0.550336 0.214765 0.500000 Sr 199 | 0.617450 0.167785 0.500000 Sr 200 | 0.684564 0.120805 0.500000 Sr 201 | 0.751678 0.073826 0.500000 Sr 202 | 0.818792 0.026846 0.500000 Sr 203 | 0.060403 0.657718 0.500000 Sr 204 | 0.127517 0.610738 0.500000 Sr 205 | 0.194631 0.563758 0.500000 Sr 206 | 0.261745 0.516779 0.500000 Sr 207 | 0.328859 0.469799 0.500000 Sr 208 | 0.395973 0.422819 0.500000 Sr 209 | 0.463087 0.375839 0.500000 Sr 210 | 0.530201 0.328859 0.500000 Sr 211 | 0.597315 0.281879 0.500000 Sr 212 | 0.664430 0.234899 0.500000 Sr 213 | 0.731544 0.187919 0.500000 Sr 214 | 0.798658 0.140940 0.500000 Sr 215 | 0.865772 0.093960 0.500000 Sr 216 | 0.932886 0.046980 0.500000 Sr 217 | 0.000000 0.000000 0.500000 Sr 218 | 0.040268 0.771812 0.500000 Sr 219 | 0.107383 0.724832 0.500000 Sr 220 | 0.174497 0.677852 0.500000 Sr 221 | 0.241611 0.630872 0.500000 Sr 222 | 0.308725 0.583893 0.500000 Sr 223 | 0.375839 0.536913 0.500000 Sr 224 | 0.442953 0.489933 0.500000 Sr 225 | 0.510067 0.442953 0.500000 Sr 226 | 0.577181 0.395973 0.500000 Sr 227 | 0.644295 0.348993 0.500000 Sr 228 | 0.711409 0.302013 0.500000 Sr 229 | 0.778523 0.255034 0.500000 Sr 230 | 0.845638 0.208054 0.500000 Sr 231 | 0.912752 0.161074 0.500000 Sr 232 | 0.979866 0.114094 0.500000 Sr 233 | 0.020134 0.885906 0.500000 Sr 234 | 0.087248 0.838926 0.500000 Sr 235 | 0.154362 0.791946 0.500000 Sr 236 | 0.221477 0.744966 0.500000 Sr 237 | 0.288591 0.697987 0.500000 Sr 238 | 0.355705 0.651007 0.500000 Sr 239 | 0.422819 0.604027 0.500000 Sr 240 | 0.489933 0.557047 0.500000 Sr 241 | 0.557047 0.510067 0.500000 Sr 242 | 0.624161 0.463087 0.500000 Sr 243 | 0.691275 0.416107 0.500000 Sr 244 | 0.758389 0.369128 0.500000 Sr 245 | 0.825503 0.322148 0.500000 Sr 246 | 0.892617 0.275168 0.500000 Sr 247 | 0.959732 0.228188 0.500000 Sr 248 | 0.067114 0.953020 0.500000 Sr 249 | 0.134228 0.906040 0.500000 Sr 250 | 0.201342 0.859060 0.500000 Sr 251 | 0.268456 0.812081 0.500000 Sr 252 | 0.335570 0.765101 0.500000 Sr 253 | 0.402685 0.718121 0.500000 Sr 254 | 0.469799 0.671141 0.500000 Sr 255 | 0.536913 0.624161 0.500000 Sr 256 | 0.604027 0.577181 0.500000 Sr 257 | 0.671141 0.530201 0.500000 Sr 258 | 0.738255 0.483221 0.500000 Sr 259 | 0.805369 0.436242 0.500000 Sr 260 | 0.872483 0.389262 0.500000 Sr 261 | 0.939597 0.342282 0.500000 Sr 262 | 0.181208 0.973154 0.500000 Sr 263 | 0.248322 0.926174 0.500000 Sr 264 | 0.315436 0.879195 0.500000 Sr 265 | 0.382550 0.832215 0.500000 Sr 266 | 0.449664 0.785235 0.500000 Sr 267 | 0.516779 0.738255 0.500000 Sr 268 | 0.583893 0.691275 0.500000 Sr 269 | 0.651007 0.644295 0.500000 Sr 270 | 0.718121 0.597315 0.500000 Sr 271 | 0.785235 0.550336 0.500000 Sr 272 | 0.852349 0.503356 0.500000 Sr 273 | 0.919463 0.456376 0.500000 Sr 274 | 0.986577 0.409396 0.500000 Sr 275 | 0.295302 0.993289 0.500000 Sr 276 | 0.362416 0.946309 0.500000 Sr 277 | 0.429530 0.899329 0.500000 Sr 278 | 0.496644 0.852349 0.500000 Sr 279 | 0.563758 0.805369 0.500000 Sr 280 | 0.630872 0.758389 0.500000 Sr 281 | 0.697987 0.711409 0.500000 Sr 282 | 0.765101 0.664430 0.500000 Sr 283 | 0.832215 0.617450 0.500000 Sr 284 | 0.899329 0.570470 0.500000 Sr 285 | 0.966443 0.523490 0.500000 Sr 286 | 0.476510 0.966443 0.500000 Sr 287 | 0.543624 0.919463 0.500000 Sr 288 | 0.610738 0.872483 0.500000 Sr 289 | 0.677852 0.825503 0.500000 Sr 290 | 0.744966 0.778523 0.500000 Sr 291 | 0.812081 0.731544 0.500000 Sr 292 | 0.879195 0.684564 0.500000 Sr 293 | 0.946309 0.637584 0.500000 Sr 294 | 0.590604 0.986577 0.500000 Sr 295 | 0.657718 0.939597 0.500000 Sr 296 | 0.724832 0.892617 0.500000 Sr 297 | 0.791946 0.845638 0.500000 Sr 298 | 0.859060 0.798658 0.500000 Sr 299 | 0.926174 0.751678 0.500000 Sr 300 | 0.993289 0.704698 0.500000 Sr 301 | 0.771812 0.959732 0.500000 Sr 302 | 0.838926 0.912752 0.500000 Sr 303 | 0.906040 0.865772 0.500000 Sr 304 | 0.973154 0.818792 0.500000 Sr 305 | 0.885906 0.979866 0.500000 Sr 306 | 0.953020 0.932886 0.500000 Sr 307 | 0.895973 0.077181 0.250000 Ti 308 | 0.828859 0.030201 0.250000 Ti 309 | 0.916107 0.191275 0.250000 Ti 310 | 0.848993 0.144295 0.250000 Ti 311 | 0.781879 0.097315 0.250000 Ti 312 | 0.714765 0.050336 0.250000 Ti 313 | 0.936242 0.305369 0.250000 Ti 314 | 0.869128 0.258389 0.250000 Ti 315 | 0.802013 0.211409 0.250000 Ti 316 | 0.734899 0.164430 0.250000 Ti 317 | 0.667785 0.117450 0.250000 Ti 318 | 0.600671 0.070470 0.250000 Ti 319 | 0.533557 0.023490 0.250000 Ti 320 | 0.889262 0.372483 0.250000 Ti 321 | 0.822148 0.325503 0.250000 Ti 322 | 0.755034 0.278523 0.250000 Ti 323 | 0.687919 0.231544 0.250000 Ti 324 | 0.620805 0.184564 0.250000 Ti 325 | 0.553691 0.137584 0.250000 Ti 326 | 0.486577 0.090604 0.250000 Ti 327 | 0.419463 0.043624 0.250000 Ti 328 | 0.909396 0.486577 0.250000 Ti 329 | 0.842282 0.439597 0.250000 Ti 330 | 0.775168 0.392617 0.250000 Ti 331 | 0.708054 0.345638 0.250000 Ti 332 | 0.640940 0.298658 0.250000 Ti 333 | 0.573826 0.251678 0.250000 Ti 334 | 0.506711 0.204698 0.250000 Ti 335 | 0.439597 0.157718 0.250000 Ti 336 | 0.372483 0.110738 0.250000 Ti 337 | 0.305369 0.063758 0.250000 Ti 338 | 0.238255 0.016779 0.250000 Ti 339 | 0.929530 0.600671 0.250000 Ti 340 | 0.862416 0.553691 0.250000 Ti 341 | 0.795302 0.506711 0.250000 Ti 342 | 0.728188 0.459732 0.250000 Ti 343 | 0.661074 0.412752 0.250000 Ti 344 | 0.593960 0.365772 0.250000 Ti 345 | 0.526846 0.318792 0.250000 Ti 346 | 0.459732 0.271812 0.250000 Ti 347 | 0.392617 0.224832 0.250000 Ti 348 | 0.325503 0.177852 0.250000 Ti 349 | 0.258389 0.130872 0.250000 Ti 350 | 0.191275 0.083893 0.250000 Ti 351 | 0.124161 0.036913 0.250000 Ti 352 | 0.882550 0.667785 0.250000 Ti 353 | 0.815436 0.620805 0.250000 Ti 354 | 0.748322 0.573826 0.250000 Ti 355 | 0.681208 0.526846 0.250000 Ti 356 | 0.614094 0.479866 0.250000 Ti 357 | 0.546980 0.432886 0.250000 Ti 358 | 0.479866 0.385906 0.250000 Ti 359 | 0.412752 0.338926 0.250000 Ti 360 | 0.345638 0.291946 0.250000 Ti 361 | 0.278523 0.244966 0.250000 Ti 362 | 0.211409 0.197987 0.250000 Ti 363 | 0.144295 0.151007 0.250000 Ti 364 | 0.077181 0.104027 0.250000 Ti 365 | 0.010067 0.057047 0.250000 Ti 366 | 0.942953 0.010067 0.250000 Ti 367 | 0.902685 0.781879 0.250000 Ti 368 | 0.835570 0.734899 0.250000 Ti 369 | 0.768456 0.687919 0.250000 Ti 370 | 0.701342 0.640940 0.250000 Ti 371 | 0.634228 0.593960 0.250000 Ti 372 | 0.567114 0.546980 0.250000 Ti 373 | 0.500000 0.500000 0.250000 Ti 374 | 0.432886 0.453020 0.250000 Ti 375 | 0.365772 0.406040 0.250000 Ti 376 | 0.298658 0.359060 0.250000 Ti 377 | 0.231544 0.312081 0.250000 Ti 378 | 0.164430 0.265101 0.250000 Ti 379 | 0.097315 0.218121 0.250000 Ti 380 | 0.030201 0.171141 0.250000 Ti 381 | 0.963087 0.124161 0.250000 Ti 382 | 0.922819 0.895973 0.250000 Ti 383 | 0.855705 0.848993 0.250000 Ti 384 | 0.788591 0.802013 0.250000 Ti 385 | 0.721477 0.755034 0.250000 Ti 386 | 0.654362 0.708054 0.250000 Ti 387 | 0.587248 0.661074 0.250000 Ti 388 | 0.520134 0.614094 0.250000 Ti 389 | 0.453020 0.567114 0.250000 Ti 390 | 0.385906 0.520134 0.250000 Ti 391 | 0.318792 0.473154 0.250000 Ti 392 | 0.251678 0.426174 0.250000 Ti 393 | 0.184564 0.379195 0.250000 Ti 394 | 0.117450 0.332215 0.250000 Ti 395 | 0.050336 0.285235 0.250000 Ti 396 | 0.983221 0.238255 0.250000 Ti 397 | 0.875839 0.963087 0.250000 Ti 398 | 0.808725 0.916107 0.250000 Ti 399 | 0.741611 0.869128 0.250000 Ti 400 | 0.674497 0.822148 0.250000 Ti 401 | 0.607383 0.775168 0.250000 Ti 402 | 0.540268 0.728188 0.250000 Ti 403 | 0.473154 0.681208 0.250000 Ti 404 | 0.406040 0.634228 0.250000 Ti 405 | 0.338926 0.587248 0.250000 Ti 406 | 0.271812 0.540268 0.250000 Ti 407 | 0.204698 0.493289 0.250000 Ti 408 | 0.137584 0.446309 0.250000 Ti 409 | 0.070470 0.399329 0.250000 Ti 410 | 0.003356 0.352349 0.250000 Ti 411 | 0.761745 0.983221 0.250000 Ti 412 | 0.694631 0.936242 0.250000 Ti 413 | 0.627517 0.889262 0.250000 Ti 414 | 0.560403 0.842282 0.250000 Ti 415 | 0.493289 0.795302 0.250000 Ti 416 | 0.426174 0.748322 0.250000 Ti 417 | 0.359060 0.701342 0.250000 Ti 418 | 0.291946 0.654362 0.250000 Ti 419 | 0.224832 0.607383 0.250000 Ti 420 | 0.157718 0.560403 0.250000 Ti 421 | 0.090604 0.513423 0.250000 Ti 422 | 0.023490 0.466443 0.250000 Ti 423 | 0.956376 0.419463 0.250000 Ti 424 | 0.647651 0.003356 0.250000 Ti 425 | 0.580537 0.956376 0.250000 Ti 426 | 0.513423 0.909396 0.250000 Ti 427 | 0.446309 0.862416 0.250000 Ti 428 | 0.379195 0.815436 0.250000 Ti 429 | 0.312081 0.768456 0.250000 Ti 430 | 0.244966 0.721477 0.250000 Ti 431 | 0.177852 0.674497 0.250000 Ti 432 | 0.110738 0.627517 0.250000 Ti 433 | 0.043624 0.580537 0.250000 Ti 434 | 0.976510 0.533557 0.250000 Ti 435 | 0.466443 0.976510 0.250000 Ti 436 | 0.399329 0.929530 0.250000 Ti 437 | 0.332215 0.882550 0.250000 Ti 438 | 0.265101 0.835570 0.250000 Ti 439 | 0.197987 0.788591 0.250000 Ti 440 | 0.130872 0.741611 0.250000 Ti 441 | 0.063758 0.694631 0.250000 Ti 442 | 0.996644 0.647651 0.250000 Ti 443 | 0.352349 0.996644 0.250000 Ti 444 | 0.285235 0.949664 0.250000 Ti 445 | 0.218121 0.902685 0.250000 Ti 446 | 0.151007 0.855705 0.250000 Ti 447 | 0.083893 0.808725 0.250000 Ti 448 | 0.016779 0.761745 0.250000 Ti 449 | 0.949664 0.714765 0.250000 Ti 450 | 0.171141 0.969799 0.250000 Ti 451 | 0.104027 0.922819 0.250000 Ti 452 | 0.036913 0.875839 0.250000 Ti 453 | 0.969799 0.828859 0.250000 Ti 454 | 0.057047 0.989933 0.250000 Ti 455 | 0.989933 0.942953 0.250000 Ti 456 | 0.104027 0.077181 0.750000 Ti 457 | 0.171141 0.030201 0.750000 Ti 458 | 0.083893 0.191275 0.750000 Ti 459 | 0.151007 0.144295 0.750000 Ti 460 | 0.218121 0.097315 0.750000 Ti 461 | 0.285235 0.050336 0.750000 Ti 462 | 0.063758 0.305369 0.750000 Ti 463 | 0.130872 0.258389 0.750000 Ti 464 | 0.197987 0.211409 0.750000 Ti 465 | 0.265101 0.164430 0.750000 Ti 466 | 0.332215 0.117450 0.750000 Ti 467 | 0.399329 0.070470 0.750000 Ti 468 | 0.466443 0.023490 0.750000 Ti 469 | 0.110738 0.372483 0.750000 Ti 470 | 0.177852 0.325503 0.750000 Ti 471 | 0.244966 0.278523 0.750000 Ti 472 | 0.312081 0.231544 0.750000 Ti 473 | 0.379195 0.184564 0.750000 Ti 474 | 0.446309 0.137584 0.750000 Ti 475 | 0.513423 0.090604 0.750000 Ti 476 | 0.580537 0.043624 0.750000 Ti 477 | 0.090604 0.486577 0.750000 Ti 478 | 0.157718 0.439597 0.750000 Ti 479 | 0.224832 0.392617 0.750000 Ti 480 | 0.291946 0.345638 0.750000 Ti 481 | 0.359060 0.298658 0.750000 Ti 482 | 0.426174 0.251678 0.750000 Ti 483 | 0.493289 0.204698 0.750000 Ti 484 | 0.560403 0.157718 0.750000 Ti 485 | 0.627517 0.110738 0.750000 Ti 486 | 0.694631 0.063758 0.750000 Ti 487 | 0.761745 0.016779 0.750000 Ti 488 | 0.070470 0.600671 0.750000 Ti 489 | 0.137584 0.553691 0.750000 Ti 490 | 0.204698 0.506711 0.750000 Ti 491 | 0.271812 0.459732 0.750000 Ti 492 | 0.338926 0.412752 0.750000 Ti 493 | 0.406040 0.365772 0.750000 Ti 494 | 0.473154 0.318792 0.750000 Ti 495 | 0.540268 0.271812 0.750000 Ti 496 | 0.607383 0.224832 0.750000 Ti 497 | 0.674497 0.177852 0.750000 Ti 498 | 0.741611 0.130872 0.750000 Ti 499 | 0.808725 0.083893 0.750000 Ti 500 | 0.875839 0.036913 0.750000 Ti 501 | 0.117450 0.667785 0.750000 Ti 502 | 0.184564 0.620805 0.750000 Ti 503 | 0.251678 0.573826 0.750000 Ti 504 | 0.318792 0.526846 0.750000 Ti 505 | 0.385906 0.479866 0.750000 Ti 506 | 0.453020 0.432886 0.750000 Ti 507 | 0.520134 0.385906 0.750000 Ti 508 | 0.587248 0.338926 0.750000 Ti 509 | 0.654362 0.291946 0.750000 Ti 510 | 0.721477 0.244966 0.750000 Ti 511 | 0.788591 0.197987 0.750000 Ti 512 | 0.855705 0.151007 0.750000 Ti 513 | 0.922819 0.104027 0.750000 Ti 514 | 0.989933 0.057047 0.750000 Ti 515 | 0.057047 0.010067 0.750000 Ti 516 | 0.097315 0.781879 0.750000 Ti 517 | 0.164430 0.734899 0.750000 Ti 518 | 0.231544 0.687919 0.750000 Ti 519 | 0.298658 0.640940 0.750000 Ti 520 | 0.365772 0.593960 0.750000 Ti 521 | 0.432886 0.546980 0.750000 Ti 522 | 0.500000 0.500000 0.750000 Ti 523 | 0.567114 0.453020 0.750000 Ti 524 | 0.634228 0.406040 0.750000 Ti 525 | 0.701342 0.359060 0.750000 Ti 526 | 0.768456 0.312081 0.750000 Ti 527 | 0.835570 0.265101 0.750000 Ti 528 | 0.902685 0.218121 0.750000 Ti 529 | 0.969799 0.171141 0.750000 Ti 530 | 0.036913 0.124161 0.750000 Ti 531 | 0.077181 0.895973 0.750000 Ti 532 | 0.144295 0.848993 0.750000 Ti 533 | 0.211409 0.802013 0.750000 Ti 534 | 0.278523 0.755034 0.750000 Ti 535 | 0.345638 0.708054 0.750000 Ti 536 | 0.412752 0.661074 0.750000 Ti 537 | 0.479866 0.614094 0.750000 Ti 538 | 0.546980 0.567114 0.750000 Ti 539 | 0.614094 0.520134 0.750000 Ti 540 | 0.681208 0.473154 0.750000 Ti 541 | 0.748322 0.426174 0.750000 Ti 542 | 0.815436 0.379195 0.750000 Ti 543 | 0.882550 0.332215 0.750000 Ti 544 | 0.949664 0.285235 0.750000 Ti 545 | 0.016779 0.238255 0.750000 Ti 546 | 0.124161 0.963087 0.750000 Ti 547 | 0.191275 0.916107 0.750000 Ti 548 | 0.258389 0.869128 0.750000 Ti 549 | 0.325503 0.822148 0.750000 Ti 550 | 0.392617 0.775168 0.750000 Ti 551 | 0.459732 0.728188 0.750000 Ti 552 | 0.526846 0.681208 0.750000 Ti 553 | 0.593960 0.634228 0.750000 Ti 554 | 0.661074 0.587248 0.750000 Ti 555 | 0.728188 0.540268 0.750000 Ti 556 | 0.795302 0.493289 0.750000 Ti 557 | 0.862416 0.446309 0.750000 Ti 558 | 0.929530 0.399329 0.750000 Ti 559 | 0.996644 0.352349 0.750000 Ti 560 | 0.238255 0.983221 0.750000 Ti 561 | 0.305369 0.936242 0.750000 Ti 562 | 0.372483 0.889262 0.750000 Ti 563 | 0.439597 0.842282 0.750000 Ti 564 | 0.506711 0.795302 0.750000 Ti 565 | 0.573826 0.748322 0.750000 Ti 566 | 0.640940 0.701342 0.750000 Ti 567 | 0.708054 0.654362 0.750000 Ti 568 | 0.775168 0.607383 0.750000 Ti 569 | 0.842282 0.560403 0.750000 Ti 570 | 0.909396 0.513423 0.750000 Ti 571 | 0.976510 0.466443 0.750000 Ti 572 | 0.043624 0.419463 0.750000 Ti 573 | 0.352349 0.003356 0.750000 Ti 574 | 0.419463 0.956376 0.750000 Ti 575 | 0.486577 0.909396 0.750000 Ti 576 | 0.553691 0.862416 0.750000 Ti 577 | 0.620805 0.815436 0.750000 Ti 578 | 0.687919 0.768456 0.750000 Ti 579 | 0.755034 0.721477 0.750000 Ti 580 | 0.822148 0.674497 0.750000 Ti 581 | 0.889262 0.627517 0.750000 Ti 582 | 0.956376 0.580537 0.750000 Ti 583 | 0.023490 0.533557 0.750000 Ti 584 | 0.533557 0.976510 0.750000 Ti 585 | 0.600671 0.929530 0.750000 Ti 586 | 0.667785 0.882550 0.750000 Ti 587 | 0.734899 0.835570 0.750000 Ti 588 | 0.802013 0.788591 0.750000 Ti 589 | 0.869128 0.741611 0.750000 Ti 590 | 0.936242 0.694631 0.750000 Ti 591 | 0.003356 0.647651 0.750000 Ti 592 | 0.647651 0.996644 0.750000 Ti 593 | 0.714765 0.949664 0.750000 Ti 594 | 0.781879 0.902685 0.750000 Ti 595 | 0.848993 0.855705 0.750000 Ti 596 | 0.916107 0.808725 0.750000 Ti 597 | 0.983221 0.761745 0.750000 Ti 598 | 0.050336 0.714765 0.750000 Ti 599 | 0.828859 0.969799 0.750000 Ti 600 | 0.895973 0.922819 0.750000 Ti 601 | 0.963087 0.875839 0.750000 Ti 602 | 0.030201 0.828859 0.750000 Ti 603 | 0.942953 0.989933 0.750000 Ti 604 | 0.010067 0.942953 0.750000 Ti 605 | 0.895973 0.077181 -0.000000 O 606 | 0.828859 0.030201 -0.000000 O 607 | 0.916107 0.191275 -0.000000 O 608 | 0.848993 0.144295 -0.000000 O 609 | 0.781879 0.097315 0.000000 O 610 | 0.714765 0.050336 -0.000000 O 611 | 0.936242 0.305369 0.000000 O 612 | 0.869128 0.258389 -0.000000 O 613 | 0.802013 0.211409 -0.000000 O 614 | 0.734899 0.164430 0.000000 O 615 | 0.667785 0.117450 -0.000000 O 616 | 0.600671 0.070470 -0.000000 O 617 | 0.533557 0.023490 -0.000000 O 618 | 0.889262 0.372483 -0.000000 O 619 | 0.822148 0.325503 -0.000000 O 620 | 0.755034 0.278523 0.000000 O 621 | 0.687919 0.231544 0.000000 O 622 | 0.620805 0.184564 -0.000000 O 623 | 0.553691 0.137584 0.000000 O 624 | 0.486577 0.090604 -0.000000 O 625 | 0.419463 0.043624 -0.000000 O 626 | 0.909396 0.486577 -0.000000 O 627 | 0.842282 0.439597 -0.000000 O 628 | 0.775168 0.392617 -0.000000 O 629 | 0.708054 0.345638 -0.000000 O 630 | 0.640940 0.298658 -0.000000 O 631 | 0.573826 0.251678 -0.000000 O 632 | 0.506711 0.204698 0.000000 O 633 | 0.439597 0.157718 0.000000 O 634 | 0.372483 0.110738 0.000000 O 635 | 0.305369 0.063758 -0.000000 O 636 | 0.238255 0.016779 -0.000000 O 637 | 0.929530 0.600671 -0.000000 O 638 | 0.862416 0.553691 -0.000000 O 639 | 0.795302 0.506711 -0.000000 O 640 | 0.728188 0.459732 -0.000000 O 641 | 0.661074 0.412752 -0.000000 O 642 | 0.593960 0.365772 -0.000000 O 643 | 0.526846 0.318792 -0.000000 O 644 | 0.459732 0.271812 0.000000 O 645 | 0.392617 0.224832 -0.000000 O 646 | 0.325503 0.177852 -0.000000 O 647 | 0.258389 0.130872 -0.000000 O 648 | 0.191275 0.083893 -0.000000 O 649 | 0.124161 0.036913 -0.000000 O 650 | 0.882550 0.667785 0.000000 O 651 | 0.815436 0.620805 -0.000000 O 652 | 0.748322 0.573826 -0.000000 O 653 | 0.681208 0.526846 -0.000000 O 654 | 0.614094 0.479866 -0.000000 O 655 | 0.546980 0.432886 0.000000 O 656 | 0.479866 0.385906 -0.000000 O 657 | 0.412752 0.338926 -0.000000 O 658 | 0.345638 0.291946 -0.000000 O 659 | 0.278523 0.244966 -0.000000 O 660 | 0.211409 0.197987 -0.000000 O 661 | 0.144295 0.151007 -0.000000 O 662 | 0.077181 0.104027 -0.000000 O 663 | 0.010067 0.057047 -0.000000 O 664 | 0.942953 0.010067 -0.000000 O 665 | 0.902685 0.781879 -0.000000 O 666 | 0.835570 0.734899 -0.000000 O 667 | 0.768456 0.687919 -0.000000 O 668 | 0.701342 0.640940 0.000000 O 669 | 0.634228 0.593960 -0.000000 O 670 | 0.567114 0.546980 -0.000000 O 671 | 0.500000 0.500000 -0.000000 O 672 | 0.432886 0.453020 -0.000000 O 673 | 0.365772 0.406040 0.000000 O 674 | 0.298658 0.359060 -0.000000 O 675 | 0.231544 0.312081 0.000000 O 676 | 0.164430 0.265101 0.000000 O 677 | 0.097315 0.218121 0.000000 O 678 | 0.030201 0.171141 0.000000 O 679 | 0.963087 0.124161 -0.000000 O 680 | 0.922819 0.895973 -0.000000 O 681 | 0.855705 0.848993 0.000000 O 682 | 0.788591 0.802013 -0.000000 O 683 | 0.721477 0.755034 -0.000000 O 684 | 0.654362 0.708054 -0.000000 O 685 | 0.587248 0.661074 0.000000 O 686 | 0.520134 0.614094 -0.000000 O 687 | 0.453020 0.567114 -0.000000 O 688 | 0.385906 0.520134 -0.000000 O 689 | 0.318792 0.473154 0.000000 O 690 | 0.251678 0.426174 -0.000000 O 691 | 0.184564 0.379195 0.000000 O 692 | 0.117450 0.332215 0.000000 O 693 | 0.050336 0.285235 0.000000 O 694 | 0.983221 0.238255 -0.000000 O 695 | 0.875839 0.963087 -0.000000 O 696 | 0.808725 0.916107 -0.000000 O 697 | 0.741611 0.869128 -0.000000 O 698 | 0.674497 0.822148 0.000000 O 699 | 0.607383 0.775168 0.000000 O 700 | 0.540268 0.728188 -0.000000 O 701 | 0.473154 0.681208 -0.000000 O 702 | 0.406040 0.634228 -0.000000 O 703 | 0.338926 0.587248 -0.000000 O 704 | 0.271812 0.540268 -0.000000 O 705 | 0.204698 0.493289 0.000000 O 706 | 0.137584 0.446309 -0.000000 O 707 | 0.070470 0.399329 -0.000000 O 708 | 0.003356 0.352349 0.000000 O 709 | 0.761745 0.983221 -0.000000 O 710 | 0.694631 0.936242 0.000000 O 711 | 0.627517 0.889262 -0.000000 O 712 | 0.560403 0.842282 -0.000000 O 713 | 0.493289 0.795302 0.000000 O 714 | 0.426174 0.748322 0.000000 O 715 | 0.359060 0.701342 -0.000000 O 716 | 0.291946 0.654362 -0.000000 O 717 | 0.224832 0.607383 -0.000000 O 718 | 0.157718 0.560403 -0.000000 O 719 | 0.090604 0.513423 0.000000 O 720 | 0.023490 0.466443 0.000000 O 721 | 0.956376 0.419463 0.000000 O 722 | 0.647651 0.003356 -0.000000 O 723 | 0.580537 0.956376 0.000000 O 724 | 0.513423 0.909396 0.000000 O 725 | 0.446309 0.862416 -0.000000 O 726 | 0.379195 0.815436 -0.000000 O 727 | 0.312081 0.768456 -0.000000 O 728 | 0.244966 0.721477 -0.000000 O 729 | 0.177852 0.674497 -0.000000 O 730 | 0.110738 0.627517 0.000000 O 731 | 0.043624 0.580537 -0.000000 O 732 | 0.976510 0.533557 -0.000000 O 733 | 0.466443 0.976510 -0.000000 O 734 | 0.399329 0.929530 0.000000 O 735 | 0.332215 0.882550 0.000000 O 736 | 0.265101 0.835570 -0.000000 O 737 | 0.197987 0.788591 0.000000 O 738 | 0.130872 0.741611 0.000000 O 739 | 0.063758 0.694631 -0.000000 O 740 | 0.996644 0.647651 -0.000000 O 741 | 0.352349 0.996644 -0.000000 O 742 | 0.285235 0.949664 -0.000000 O 743 | 0.218121 0.902685 -0.000000 O 744 | 0.151007 0.855705 -0.000000 O 745 | 0.083893 0.808725 -0.000000 O 746 | 0.016779 0.761745 -0.000000 O 747 | 0.949664 0.714765 0.000000 O 748 | 0.171141 0.969799 -0.000000 O 749 | 0.104027 0.922819 -0.000000 O 750 | 0.036913 0.875839 -0.000000 O 751 | 0.969799 0.828859 -0.000000 O 752 | 0.057047 0.989933 -0.000000 O 753 | 0.989933 0.942953 -0.000000 O 754 | 0.919463 0.043624 0.250000 O 755 | 0.852349 0.996644 0.250000 O 756 | 0.939597 0.157718 0.250000 O 757 | 0.872483 0.110738 0.250000 O 758 | 0.805369 0.063758 0.250000 O 759 | 0.738255 0.016779 0.250000 O 760 | 0.959732 0.271812 0.250000 O 761 | 0.892617 0.224832 0.250000 O 762 | 0.825503 0.177852 0.250000 O 763 | 0.758389 0.130872 0.250000 O 764 | 0.691275 0.083893 0.250000 O 765 | 0.624161 0.036913 0.250000 O 766 | 0.557047 0.989933 0.250000 O 767 | 0.912752 0.338926 0.250000 O 768 | 0.845638 0.291946 0.250000 O 769 | 0.778523 0.244966 0.250000 O 770 | 0.711409 0.197987 0.250000 O 771 | 0.644295 0.151007 0.250000 O 772 | 0.577181 0.104027 0.250000 O 773 | 0.510067 0.057047 0.250000 O 774 | 0.442953 0.010067 0.250000 O 775 | 0.932886 0.453020 0.250000 O 776 | 0.865772 0.406040 0.250000 O 777 | 0.798658 0.359060 0.250000 O 778 | 0.731544 0.312081 0.250000 O 779 | 0.664430 0.265101 0.250000 O 780 | 0.597315 0.218121 0.250000 O 781 | 0.530201 0.171141 0.250000 O 782 | 0.463087 0.124161 0.250000 O 783 | 0.395973 0.077181 0.250000 O 784 | 0.328859 0.030201 0.250000 O 785 | 0.261745 0.983221 0.250000 O 786 | 0.953020 0.567114 0.250000 O 787 | 0.885906 0.520134 0.250000 O 788 | 0.818792 0.473154 0.250000 O 789 | 0.751678 0.426174 0.250000 O 790 | 0.684564 0.379195 0.250000 O 791 | 0.617450 0.332215 0.250000 O 792 | 0.550336 0.285235 0.250000 O 793 | 0.483221 0.238255 0.250000 O 794 | 0.416107 0.191275 0.250000 O 795 | 0.348993 0.144295 0.250000 O 796 | 0.281879 0.097315 0.250000 O 797 | 0.214765 0.050336 0.250000 O 798 | 0.147651 0.003356 0.250000 O 799 | 0.906040 0.634228 0.250000 O 800 | 0.838926 0.587248 0.250000 O 801 | 0.771812 0.540268 0.250000 O 802 | 0.704698 0.493289 0.250000 O 803 | 0.637584 0.446309 0.250000 O 804 | 0.570470 0.399329 0.250000 O 805 | 0.503356 0.352349 0.250000 O 806 | 0.436242 0.305369 0.250000 O 807 | 0.369128 0.258389 0.250000 O 808 | 0.302013 0.211409 0.250000 O 809 | 0.234899 0.164430 0.250000 O 810 | 0.167785 0.117450 0.250000 O 811 | 0.100671 0.070470 0.250000 O 812 | 0.033557 0.023490 0.250000 O 813 | 0.966443 0.976510 0.250000 O 814 | 0.926174 0.748322 0.250000 O 815 | 0.859060 0.701342 0.250000 O 816 | 0.791946 0.654362 0.250000 O 817 | 0.724832 0.607383 0.250000 O 818 | 0.657718 0.560403 0.250000 O 819 | 0.590604 0.513423 0.250000 O 820 | 0.523490 0.466443 0.250000 O 821 | 0.456376 0.419463 0.250000 O 822 | 0.389262 0.372483 0.250000 O 823 | 0.322148 0.325503 0.250000 O 824 | 0.255034 0.278523 0.250000 O 825 | 0.187919 0.231544 0.250000 O 826 | 0.120805 0.184564 0.250000 O 827 | 0.053691 0.137584 0.250000 O 828 | 0.986577 0.090604 0.250000 O 829 | 0.946309 0.862416 0.250000 O 830 | 0.879195 0.815436 0.250000 O 831 | 0.812081 0.768456 0.250000 O 832 | 0.744966 0.721477 0.250000 O 833 | 0.677852 0.674497 0.250000 O 834 | 0.610738 0.627517 0.250000 O 835 | 0.543624 0.580537 0.250000 O 836 | 0.476510 0.533557 0.250000 O 837 | 0.409396 0.486577 0.250000 O 838 | 0.342282 0.439597 0.250000 O 839 | 0.275168 0.392617 0.250000 O 840 | 0.208054 0.345638 0.250000 O 841 | 0.140940 0.298658 0.250000 O 842 | 0.073826 0.251678 0.250000 O 843 | 0.006711 0.204698 0.250000 O 844 | 0.899329 0.929530 0.250000 O 845 | 0.832215 0.882550 0.250000 O 846 | 0.765101 0.835570 0.250000 O 847 | 0.697987 0.788591 0.250000 O 848 | 0.630872 0.741611 0.250000 O 849 | 0.563758 0.694631 0.250000 O 850 | 0.496644 0.647651 0.250000 O 851 | 0.429530 0.600671 0.250000 O 852 | 0.362416 0.553691 0.250000 O 853 | 0.295302 0.506711 0.250000 O 854 | 0.228188 0.459732 0.250000 O 855 | 0.161074 0.412752 0.250000 O 856 | 0.093960 0.365772 0.250000 O 857 | 0.026846 0.318792 0.250000 O 858 | 0.785235 0.949664 0.250000 O 859 | 0.718121 0.902685 0.250000 O 860 | 0.651007 0.855705 0.250000 O 861 | 0.583893 0.808725 0.250000 O 862 | 0.516779 0.761745 0.250000 O 863 | 0.449664 0.714765 0.250000 O 864 | 0.382550 0.667785 0.250000 O 865 | 0.315436 0.620805 0.250000 O 866 | 0.248322 0.573826 0.250000 O 867 | 0.181208 0.526846 0.250000 O 868 | 0.114094 0.479866 0.250000 O 869 | 0.046980 0.432886 0.250000 O 870 | 0.979866 0.385906 0.250000 O 871 | 0.671141 0.969799 0.250000 O 872 | 0.604027 0.922819 0.250000 O 873 | 0.536913 0.875839 0.250000 O 874 | 0.469799 0.828859 0.250000 O 875 | 0.402685 0.781879 0.250000 O 876 | 0.335570 0.734899 0.250000 O 877 | 0.268456 0.687919 0.250000 O 878 | 0.201342 0.640940 0.250000 O 879 | 0.134228 0.593960 0.250000 O 880 | 0.067114 0.546980 0.250000 O 881 | 0.000000 0.500000 0.250000 O 882 | 0.489933 0.942953 0.250000 O 883 | 0.422819 0.895973 0.250000 O 884 | 0.355705 0.848993 0.250000 O 885 | 0.288591 0.802013 0.250000 O 886 | 0.221477 0.755034 0.250000 O 887 | 0.154362 0.708054 0.250000 O 888 | 0.087248 0.661074 0.250000 O 889 | 0.020134 0.614094 0.250000 O 890 | 0.375839 0.963087 0.250000 O 891 | 0.308725 0.916107 0.250000 O 892 | 0.241611 0.869128 0.250000 O 893 | 0.174497 0.822148 0.250000 O 894 | 0.107383 0.775168 0.250000 O 895 | 0.040268 0.728188 0.250000 O 896 | 0.973154 0.681208 0.250000 O 897 | 0.194631 0.936242 0.250000 O 898 | 0.127517 0.889262 0.250000 O 899 | 0.060403 0.842282 0.250000 O 900 | 0.993289 0.795302 0.250000 O 901 | 0.080537 0.956376 0.250000 O 902 | 0.013423 0.909396 0.250000 O 903 | 0.929530 0.100671 0.250000 O 904 | 0.862416 0.053691 0.250000 O 905 | 0.949664 0.214765 0.250000 O 906 | 0.882550 0.167785 0.250000 O 907 | 0.815436 0.120805 0.250000 O 908 | 0.748322 0.073826 0.250000 O 909 | 0.969799 0.328859 0.250000 O 910 | 0.902685 0.281879 0.250000 O 911 | 0.835570 0.234899 0.250000 O 912 | 0.768456 0.187919 0.250000 O 913 | 0.701342 0.140940 0.250000 O 914 | 0.634228 0.093960 0.250000 O 915 | 0.567114 0.046980 0.250000 O 916 | 0.922819 0.395973 0.250000 O 917 | 0.855705 0.348993 0.250000 O 918 | 0.788591 0.302013 0.250000 O 919 | 0.721477 0.255034 0.250000 O 920 | 0.654362 0.208054 0.250000 O 921 | 0.587248 0.161074 0.250000 O 922 | 0.520134 0.114094 0.250000 O 923 | 0.453020 0.067114 0.250000 O 924 | 0.942953 0.510067 0.250000 O 925 | 0.875839 0.463087 0.250000 O 926 | 0.808725 0.416107 0.250000 O 927 | 0.741611 0.369128 0.250000 O 928 | 0.674497 0.322148 0.250000 O 929 | 0.607383 0.275168 0.250000 O 930 | 0.540268 0.228188 0.250000 O 931 | 0.473154 0.181208 0.250000 O 932 | 0.406040 0.134228 0.250000 O 933 | 0.338926 0.087248 0.250000 O 934 | 0.271812 0.040268 0.250000 O 935 | 0.963087 0.624161 0.250000 O 936 | 0.895973 0.577181 0.250000 O 937 | 0.828859 0.530201 0.250000 O 938 | 0.761745 0.483221 0.250000 O 939 | 0.694631 0.436242 0.250000 O 940 | 0.627517 0.389262 0.250000 O 941 | 0.560403 0.342282 0.250000 O 942 | 0.493289 0.295302 0.250000 O 943 | 0.426174 0.248322 0.250000 O 944 | 0.359060 0.201342 0.250000 O 945 | 0.291946 0.154362 0.250000 O 946 | 0.224832 0.107383 0.250000 O 947 | 0.157718 0.060403 0.250000 O 948 | 0.916107 0.691275 0.250000 O 949 | 0.848993 0.644295 0.250000 O 950 | 0.781879 0.597315 0.250000 O 951 | 0.714765 0.550336 0.250000 O 952 | 0.647651 0.503356 0.250000 O 953 | 0.580537 0.456376 0.250000 O 954 | 0.513423 0.409396 0.250000 O 955 | 0.446309 0.362416 0.250000 O 956 | 0.379195 0.315436 0.250000 O 957 | 0.312081 0.268456 0.250000 O 958 | 0.244966 0.221477 0.250000 O 959 | 0.177852 0.174497 0.250000 O 960 | 0.110738 0.127517 0.250000 O 961 | 0.043624 0.080537 0.250000 O 962 | 0.976510 0.033557 0.250000 O 963 | 0.936242 0.805369 0.250000 O 964 | 0.869128 0.758389 0.250000 O 965 | 0.802013 0.711409 0.250000 O 966 | 0.734899 0.664430 0.250000 O 967 | 0.667785 0.617450 0.250000 O 968 | 0.600671 0.570470 0.250000 O 969 | 0.533557 0.523490 0.250000 O 970 | 0.466443 0.476510 0.250000 O 971 | 0.399329 0.429530 0.250000 O 972 | 0.332215 0.382550 0.250000 O 973 | 0.265101 0.335570 0.250000 O 974 | 0.197987 0.288591 0.250000 O 975 | 0.130872 0.241611 0.250000 O 976 | 0.063758 0.194631 0.250000 O 977 | 0.996644 0.147651 0.250000 O 978 | 0.956376 0.919463 0.250000 O 979 | 0.889262 0.872483 0.250000 O 980 | 0.822148 0.825503 0.250000 O 981 | 0.755034 0.778523 0.250000 O 982 | 0.687919 0.731544 0.250000 O 983 | 0.620805 0.684564 0.250000 O 984 | 0.553691 0.637584 0.250000 O 985 | 0.486577 0.590604 0.250000 O 986 | 0.419463 0.543624 0.250000 O 987 | 0.352349 0.496644 0.250000 O 988 | 0.285235 0.449664 0.250000 O 989 | 0.218121 0.402685 0.250000 O 990 | 0.151007 0.355705 0.250000 O 991 | 0.083893 0.308725 0.250000 O 992 | 0.016779 0.261745 0.250000 O 993 | 0.909396 0.986577 0.250000 O 994 | 0.842282 0.939597 0.250000 O 995 | 0.775168 0.892617 0.250000 O 996 | 0.708054 0.845638 0.250000 O 997 | 0.640940 0.798658 0.250000 O 998 | 0.573826 0.751678 0.250000 O 999 | 0.506711 0.704698 0.250000 O 1000 | 0.439597 0.657718 0.250000 O 1001 | 0.372483 0.610738 0.250000 O 1002 | 0.305369 0.563758 0.250000 O 1003 | 0.238255 0.516779 0.250000 O 1004 | 0.171141 0.469799 0.250000 O 1005 | 0.104027 0.422819 0.250000 O 1006 | 0.036913 0.375839 0.250000 O 1007 | 0.795302 0.006711 0.250000 O 1008 | 0.728188 0.959732 0.250000 O 1009 | 0.661074 0.912752 0.250000 O 1010 | 0.593960 0.865772 0.250000 O 1011 | 0.526846 0.818792 0.250000 O 1012 | 0.459732 0.771812 0.250000 O 1013 | 0.392617 0.724832 0.250000 O 1014 | 0.325503 0.677852 0.250000 O 1015 | 0.258389 0.630872 0.250000 O 1016 | 0.191275 0.583893 0.250000 O 1017 | 0.124161 0.536913 0.250000 O 1018 | 0.057047 0.489933 0.250000 O 1019 | 0.989933 0.442953 0.250000 O 1020 | 0.681208 0.026846 0.250000 O 1021 | 0.614094 0.979866 0.250000 O 1022 | 0.546980 0.932886 0.250000 O 1023 | 0.479866 0.885906 0.250000 O 1024 | 0.412752 0.838926 0.250000 O 1025 | 0.345638 0.791946 0.250000 O 1026 | 0.278523 0.744966 0.250000 O 1027 | 0.211409 0.697987 0.250000 O 1028 | 0.144295 0.651007 0.250000 O 1029 | 0.077181 0.604027 0.250000 O 1030 | 0.010067 0.557047 0.250000 O 1031 | 0.500000 0.000000 0.250000 O 1032 | 0.432886 0.953020 0.250000 O 1033 | 0.365772 0.906040 0.250000 O 1034 | 0.298658 0.859060 0.250000 O 1035 | 0.231544 0.812081 0.250000 O 1036 | 0.164430 0.765101 0.250000 O 1037 | 0.097315 0.718121 0.250000 O 1038 | 0.030201 0.671141 0.250000 O 1039 | 0.385906 0.020134 0.250000 O 1040 | 0.318792 0.973154 0.250000 O 1041 | 0.251678 0.926174 0.250000 O 1042 | 0.184564 0.879195 0.250000 O 1043 | 0.117450 0.832215 0.250000 O 1044 | 0.050336 0.785235 0.250000 O 1045 | 0.983221 0.738255 0.250000 O 1046 | 0.204698 0.993289 0.250000 O 1047 | 0.137584 0.946309 0.250000 O 1048 | 0.070470 0.899329 0.250000 O 1049 | 0.003356 0.852349 0.250000 O 1050 | 0.090604 0.013423 0.250000 O 1051 | 0.023490 0.966443 0.250000 O 1052 | 0.104027 0.077181 0.500000 O 1053 | 0.171141 0.030201 0.500000 O 1054 | 0.083893 0.191275 0.500000 O 1055 | 0.151007 0.144295 0.500000 O 1056 | 0.218121 0.097315 0.500000 O 1057 | 0.285235 0.050336 0.500000 O 1058 | 0.063758 0.305369 0.500000 O 1059 | 0.130872 0.258389 0.500000 O 1060 | 0.197987 0.211409 0.500000 O 1061 | 0.265101 0.164430 0.500000 O 1062 | 0.332215 0.117450 0.500000 O 1063 | 0.399329 0.070470 0.500000 O 1064 | 0.466443 0.023490 0.500000 O 1065 | 0.110738 0.372483 0.500000 O 1066 | 0.177852 0.325503 0.500000 O 1067 | 0.244966 0.278523 0.500000 O 1068 | 0.312081 0.231544 0.500000 O 1069 | 0.379195 0.184564 0.500000 O 1070 | 0.446309 0.137584 0.500000 O 1071 | 0.513423 0.090604 0.500000 O 1072 | 0.580537 0.043624 0.500000 O 1073 | 0.090604 0.486577 0.500000 O 1074 | 0.157718 0.439597 0.500000 O 1075 | 0.224832 0.392617 0.500000 O 1076 | 0.291946 0.345638 0.500000 O 1077 | 0.359060 0.298658 0.500000 O 1078 | 0.426174 0.251678 0.500000 O 1079 | 0.493289 0.204698 0.500000 O 1080 | 0.560403 0.157718 0.500000 O 1081 | 0.627517 0.110738 0.500000 O 1082 | 0.694631 0.063758 0.500000 O 1083 | 0.761745 0.016779 0.500000 O 1084 | 0.070470 0.600671 0.500000 O 1085 | 0.137584 0.553691 0.500000 O 1086 | 0.204698 0.506711 0.500000 O 1087 | 0.271812 0.459732 0.500000 O 1088 | 0.338926 0.412752 0.500000 O 1089 | 0.406040 0.365772 0.500000 O 1090 | 0.473154 0.318792 0.500000 O 1091 | 0.540268 0.271812 0.500000 O 1092 | 0.607383 0.224832 0.500000 O 1093 | 0.674497 0.177852 0.500000 O 1094 | 0.741611 0.130872 0.500000 O 1095 | 0.808725 0.083893 0.500000 O 1096 | 0.875839 0.036913 0.500000 O 1097 | 0.117450 0.667785 0.500000 O 1098 | 0.184564 0.620805 0.500000 O 1099 | 0.251678 0.573826 0.500000 O 1100 | 0.318792 0.526846 0.500000 O 1101 | 0.385906 0.479866 0.500000 O 1102 | 0.453020 0.432886 0.500000 O 1103 | 0.520134 0.385906 0.500000 O 1104 | 0.587248 0.338926 0.500000 O 1105 | 0.654362 0.291946 0.500000 O 1106 | 0.721477 0.244966 0.500000 O 1107 | 0.788591 0.197987 0.500000 O 1108 | 0.855705 0.151007 0.500000 O 1109 | 0.922819 0.104027 0.500000 O 1110 | 0.989933 0.057047 0.500000 O 1111 | 0.057047 0.010067 0.500000 O 1112 | 0.097315 0.781879 0.500000 O 1113 | 0.164430 0.734899 0.500000 O 1114 | 0.231544 0.687919 0.500000 O 1115 | 0.298658 0.640940 0.500000 O 1116 | 0.365772 0.593960 0.500000 O 1117 | 0.432886 0.546980 0.500000 O 1118 | 0.500000 0.500000 0.500000 O 1119 | 0.567114 0.453020 0.500000 O 1120 | 0.634228 0.406040 0.500000 O 1121 | 0.701342 0.359060 0.500000 O 1122 | 0.768456 0.312081 0.500000 O 1123 | 0.835570 0.265101 0.500000 O 1124 | 0.902685 0.218121 0.500000 O 1125 | 0.969799 0.171141 0.500000 O 1126 | 0.036913 0.124161 0.500000 O 1127 | 0.077181 0.895973 0.500000 O 1128 | 0.144295 0.848993 0.500000 O 1129 | 0.211409 0.802013 0.500000 O 1130 | 0.278523 0.755034 0.500000 O 1131 | 0.345638 0.708054 0.500000 O 1132 | 0.412752 0.661074 0.500000 O 1133 | 0.479866 0.614094 0.500000 O 1134 | 0.546980 0.567114 0.500000 O 1135 | 0.614094 0.520134 0.500000 O 1136 | 0.681208 0.473154 0.500000 O 1137 | 0.748322 0.426174 0.500000 O 1138 | 0.815436 0.379195 0.500000 O 1139 | 0.882550 0.332215 0.500000 O 1140 | 0.949664 0.285235 0.500000 O 1141 | 0.016779 0.238255 0.500000 O 1142 | 0.124161 0.963087 0.500000 O 1143 | 0.191275 0.916107 0.500000 O 1144 | 0.258389 0.869128 0.500000 O 1145 | 0.325503 0.822148 0.500000 O 1146 | 0.392617 0.775168 0.500000 O 1147 | 0.459732 0.728188 0.500000 O 1148 | 0.526846 0.681208 0.500000 O 1149 | 0.593960 0.634228 0.500000 O 1150 | 0.661074 0.587248 0.500000 O 1151 | 0.728188 0.540268 0.500000 O 1152 | 0.795302 0.493289 0.500000 O 1153 | 0.862416 0.446309 0.500000 O 1154 | 0.929530 0.399329 0.500000 O 1155 | 0.996644 0.352349 0.500000 O 1156 | 0.238255 0.983221 0.500000 O 1157 | 0.305369 0.936242 0.500000 O 1158 | 0.372483 0.889262 0.500000 O 1159 | 0.439597 0.842282 0.500000 O 1160 | 0.506711 0.795302 0.500000 O 1161 | 0.573826 0.748322 0.500000 O 1162 | 0.640940 0.701342 0.500000 O 1163 | 0.708054 0.654362 0.500000 O 1164 | 0.775168 0.607383 0.500000 O 1165 | 0.842282 0.560403 0.500000 O 1166 | 0.909396 0.513423 0.500000 O 1167 | 0.976510 0.466443 0.500000 O 1168 | 0.043624 0.419463 0.500000 O 1169 | 0.352349 0.003356 0.500000 O 1170 | 0.419463 0.956376 0.500000 O 1171 | 0.486577 0.909396 0.500000 O 1172 | 0.553691 0.862416 0.500000 O 1173 | 0.620805 0.815436 0.500000 O 1174 | 0.687919 0.768456 0.500000 O 1175 | 0.755034 0.721477 0.500000 O 1176 | 0.822148 0.674497 0.500000 O 1177 | 0.889262 0.627517 0.500000 O 1178 | 0.956376 0.580537 0.500000 O 1179 | 0.023490 0.533557 0.500000 O 1180 | 0.533557 0.976510 0.500000 O 1181 | 0.600671 0.929530 0.500000 O 1182 | 0.667785 0.882550 0.500000 O 1183 | 0.734899 0.835570 0.500000 O 1184 | 0.802013 0.788591 0.500000 O 1185 | 0.869128 0.741611 0.500000 O 1186 | 0.936242 0.694631 0.500000 O 1187 | 0.003356 0.647651 0.500000 O 1188 | 0.647651 0.996644 0.500000 O 1189 | 0.714765 0.949664 0.500000 O 1190 | 0.781879 0.902685 0.500000 O 1191 | 0.848993 0.855705 0.500000 O 1192 | 0.916107 0.808725 0.500000 O 1193 | 0.983221 0.761745 0.500000 O 1194 | 0.050336 0.714765 0.500000 O 1195 | 0.828859 0.969799 0.500000 O 1196 | 0.895973 0.922819 0.500000 O 1197 | 0.963087 0.875839 0.500000 O 1198 | 0.030201 0.828859 0.500000 O 1199 | 0.942953 0.989933 0.500000 O 1200 | 0.010067 0.942953 0.500000 O 1201 | 0.080537 0.043624 0.750000 O 1202 | 0.147651 0.996644 0.750000 O 1203 | 0.060403 0.157718 0.750000 O 1204 | 0.127517 0.110738 0.750000 O 1205 | 0.194631 0.063758 0.750000 O 1206 | 0.261745 0.016779 0.750000 O 1207 | 0.040268 0.271812 0.750000 O 1208 | 0.107383 0.224832 0.750000 O 1209 | 0.174497 0.177852 0.750000 O 1210 | 0.241611 0.130872 0.750000 O 1211 | 0.308725 0.083893 0.750000 O 1212 | 0.375839 0.036913 0.750000 O 1213 | 0.442953 0.989933 0.750000 O 1214 | 0.087248 0.338926 0.750000 O 1215 | 0.154362 0.291946 0.750000 O 1216 | 0.221477 0.244966 0.750000 O 1217 | 0.288591 0.197987 0.750000 O 1218 | 0.355705 0.151007 0.750000 O 1219 | 0.422819 0.104027 0.750000 O 1220 | 0.489933 0.057047 0.750000 O 1221 | 0.557047 0.010067 0.750000 O 1222 | 0.067114 0.453020 0.750000 O 1223 | 0.134228 0.406040 0.750000 O 1224 | 0.201342 0.359060 0.750000 O 1225 | 0.268456 0.312081 0.750000 O 1226 | 0.335570 0.265101 0.750000 O 1227 | 0.402685 0.218121 0.750000 O 1228 | 0.469799 0.171141 0.750000 O 1229 | 0.536913 0.124161 0.750000 O 1230 | 0.604027 0.077181 0.750000 O 1231 | 0.671141 0.030201 0.750000 O 1232 | 0.738255 0.983221 0.750000 O 1233 | 0.046980 0.567114 0.750000 O 1234 | 0.114094 0.520134 0.750000 O 1235 | 0.181208 0.473154 0.750000 O 1236 | 0.248322 0.426174 0.750000 O 1237 | 0.315436 0.379195 0.750000 O 1238 | 0.382550 0.332215 0.750000 O 1239 | 0.449664 0.285235 0.750000 O 1240 | 0.516779 0.238255 0.750000 O 1241 | 0.583893 0.191275 0.750000 O 1242 | 0.651007 0.144295 0.750000 O 1243 | 0.718121 0.097315 0.750000 O 1244 | 0.785235 0.050336 0.750000 O 1245 | 0.852349 0.003356 0.750000 O 1246 | 0.093960 0.634228 0.750000 O 1247 | 0.161074 0.587248 0.750000 O 1248 | 0.228188 0.540268 0.750000 O 1249 | 0.295302 0.493289 0.750000 O 1250 | 0.362416 0.446309 0.750000 O 1251 | 0.429530 0.399329 0.750000 O 1252 | 0.496644 0.352349 0.750000 O 1253 | 0.563758 0.305369 0.750000 O 1254 | 0.630872 0.258389 0.750000 O 1255 | 0.697987 0.211409 0.750000 O 1256 | 0.765101 0.164430 0.750000 O 1257 | 0.832215 0.117450 0.750000 O 1258 | 0.899329 0.070470 0.750000 O 1259 | 0.966443 0.023490 0.750000 O 1260 | 0.033557 0.976510 0.750000 O 1261 | 0.073826 0.748322 0.750000 O 1262 | 0.140940 0.701342 0.750000 O 1263 | 0.208054 0.654362 0.750000 O 1264 | 0.275168 0.607383 0.750000 O 1265 | 0.342282 0.560403 0.750000 O 1266 | 0.409396 0.513423 0.750000 O 1267 | 0.476510 0.466443 0.750000 O 1268 | 0.543624 0.419463 0.750000 O 1269 | 0.610738 0.372483 0.750000 O 1270 | 0.677852 0.325503 0.750000 O 1271 | 0.744966 0.278523 0.750000 O 1272 | 0.812081 0.231544 0.750000 O 1273 | 0.879195 0.184564 0.750000 O 1274 | 0.946309 0.137584 0.750000 O 1275 | 0.013423 0.090604 0.750000 O 1276 | 0.053691 0.862416 0.750000 O 1277 | 0.120805 0.815436 0.750000 O 1278 | 0.187919 0.768456 0.750000 O 1279 | 0.255034 0.721477 0.750000 O 1280 | 0.322148 0.674497 0.750000 O 1281 | 0.389262 0.627517 0.750000 O 1282 | 0.456376 0.580537 0.750000 O 1283 | 0.523490 0.533557 0.750000 O 1284 | 0.590604 0.486577 0.750000 O 1285 | 0.657718 0.439597 0.750000 O 1286 | 0.724832 0.392617 0.750000 O 1287 | 0.791946 0.345638 0.750000 O 1288 | 0.859060 0.298658 0.750000 O 1289 | 0.926174 0.251678 0.750000 O 1290 | 0.993289 0.204698 0.750000 O 1291 | 0.100671 0.929530 0.750000 O 1292 | 0.167785 0.882550 0.750000 O 1293 | 0.234899 0.835570 0.750000 O 1294 | 0.302013 0.788591 0.750000 O 1295 | 0.369128 0.741611 0.750000 O 1296 | 0.436242 0.694631 0.750000 O 1297 | 0.503356 0.647651 0.750000 O 1298 | 0.570470 0.600671 0.750000 O 1299 | 0.637584 0.553691 0.750000 O 1300 | 0.704698 0.506711 0.750000 O 1301 | 0.771812 0.459732 0.750000 O 1302 | 0.838926 0.412752 0.750000 O 1303 | 0.906040 0.365772 0.750000 O 1304 | 0.973154 0.318792 0.750000 O 1305 | 0.214765 0.949664 0.750000 O 1306 | 0.281879 0.902685 0.750000 O 1307 | 0.348993 0.855705 0.750000 O 1308 | 0.416107 0.808725 0.750000 O 1309 | 0.483221 0.761745 0.750000 O 1310 | 0.550336 0.714765 0.750000 O 1311 | 0.617450 0.667785 0.750000 O 1312 | 0.684564 0.620805 0.750000 O 1313 | 0.751678 0.573826 0.750000 O 1314 | 0.818792 0.526846 0.750000 O 1315 | 0.885906 0.479866 0.750000 O 1316 | 0.953020 0.432886 0.750000 O 1317 | 0.020134 0.385906 0.750000 O 1318 | 0.328859 0.969799 0.750000 O 1319 | 0.395973 0.922819 0.750000 O 1320 | 0.463087 0.875839 0.750000 O 1321 | 0.530201 0.828859 0.750000 O 1322 | 0.597315 0.781879 0.750000 O 1323 | 0.664430 0.734899 0.750000 O 1324 | 0.731544 0.687919 0.750000 O 1325 | 0.798658 0.640940 0.750000 O 1326 | 0.865772 0.593960 0.750000 O 1327 | 0.932886 0.546980 0.750000 O 1328 | 0.000000 0.500000 0.750000 O 1329 | 0.510067 0.942953 0.750000 O 1330 | 0.577181 0.895973 0.750000 O 1331 | 0.644295 0.848993 0.750000 O 1332 | 0.711409 0.802013 0.750000 O 1333 | 0.778523 0.755034 0.750000 O 1334 | 0.845638 0.708054 0.750000 O 1335 | 0.912752 0.661074 0.750000 O 1336 | 0.979866 0.614094 0.750000 O 1337 | 0.624161 0.963087 0.750000 O 1338 | 0.691275 0.916107 0.750000 O 1339 | 0.758389 0.869128 0.750000 O 1340 | 0.825503 0.822148 0.750000 O 1341 | 0.892617 0.775168 0.750000 O 1342 | 0.959732 0.728188 0.750000 O 1343 | 0.026846 0.681208 0.750000 O 1344 | 0.805369 0.936242 0.750000 O 1345 | 0.872483 0.889262 0.750000 O 1346 | 0.939597 0.842282 0.750000 O 1347 | 0.006711 0.795302 0.750000 O 1348 | 0.919463 0.956376 0.750000 O 1349 | 0.986577 0.909396 0.750000 O 1350 | 0.070470 0.100671 0.750000 O 1351 | 0.137584 0.053691 0.750000 O 1352 | 0.050336 0.214765 0.750000 O 1353 | 0.117450 0.167785 0.750000 O 1354 | 0.184564 0.120805 0.750000 O 1355 | 0.251678 0.073826 0.750000 O 1356 | 0.030201 0.328859 0.750000 O 1357 | 0.097315 0.281879 0.750000 O 1358 | 0.164430 0.234899 0.750000 O 1359 | 0.231544 0.187919 0.750000 O 1360 | 0.298658 0.140940 0.750000 O 1361 | 0.365772 0.093960 0.750000 O 1362 | 0.432886 0.046980 0.750000 O 1363 | 0.077181 0.395973 0.750000 O 1364 | 0.144295 0.348993 0.750000 O 1365 | 0.211409 0.302013 0.750000 O 1366 | 0.278523 0.255034 0.750000 O 1367 | 0.345638 0.208054 0.750000 O 1368 | 0.412752 0.161074 0.750000 O 1369 | 0.479866 0.114094 0.750000 O 1370 | 0.546980 0.067114 0.750000 O 1371 | 0.057047 0.510067 0.750000 O 1372 | 0.124161 0.463087 0.750000 O 1373 | 0.191275 0.416107 0.750000 O 1374 | 0.258389 0.369128 0.750000 O 1375 | 0.325503 0.322148 0.750000 O 1376 | 0.392617 0.275168 0.750000 O 1377 | 0.459732 0.228188 0.750000 O 1378 | 0.526846 0.181208 0.750000 O 1379 | 0.593960 0.134228 0.750000 O 1380 | 0.661074 0.087248 0.750000 O 1381 | 0.728188 0.040268 0.750000 O 1382 | 0.036913 0.624161 0.750000 O 1383 | 0.104027 0.577181 0.750000 O 1384 | 0.171141 0.530201 0.750000 O 1385 | 0.238255 0.483221 0.750000 O 1386 | 0.305369 0.436242 0.750000 O 1387 | 0.372483 0.389262 0.750000 O 1388 | 0.439597 0.342282 0.750000 O 1389 | 0.506711 0.295302 0.750000 O 1390 | 0.573826 0.248322 0.750000 O 1391 | 0.640940 0.201342 0.750000 O 1392 | 0.708054 0.154362 0.750000 O 1393 | 0.775168 0.107383 0.750000 O 1394 | 0.842282 0.060403 0.750000 O 1395 | 0.083893 0.691275 0.750000 O 1396 | 0.151007 0.644295 0.750000 O 1397 | 0.218121 0.597315 0.750000 O 1398 | 0.285235 0.550336 0.750000 O 1399 | 0.352349 0.503356 0.750000 O 1400 | 0.419463 0.456376 0.750000 O 1401 | 0.486577 0.409396 0.750000 O 1402 | 0.553691 0.362416 0.750000 O 1403 | 0.620805 0.315436 0.750000 O 1404 | 0.687919 0.268456 0.750000 O 1405 | 0.755034 0.221477 0.750000 O 1406 | 0.822148 0.174497 0.750000 O 1407 | 0.889262 0.127517 0.750000 O 1408 | 0.956376 0.080537 0.750000 O 1409 | 0.023490 0.033557 0.750000 O 1410 | 0.063758 0.805369 0.750000 O 1411 | 0.130872 0.758389 0.750000 O 1412 | 0.197987 0.711409 0.750000 O 1413 | 0.265101 0.664430 0.750000 O 1414 | 0.332215 0.617450 0.750000 O 1415 | 0.399329 0.570470 0.750000 O 1416 | 0.466443 0.523490 0.750000 O 1417 | 0.533557 0.476510 0.750000 O 1418 | 0.600671 0.429530 0.750000 O 1419 | 0.667785 0.382550 0.750000 O 1420 | 0.734899 0.335570 0.750000 O 1421 | 0.802013 0.288591 0.750000 O 1422 | 0.869128 0.241611 0.750000 O 1423 | 0.936242 0.194631 0.750000 O 1424 | 0.003356 0.147651 0.750000 O 1425 | 0.043624 0.919463 0.750000 O 1426 | 0.110738 0.872483 0.750000 O 1427 | 0.177852 0.825503 0.750000 O 1428 | 0.244966 0.778523 0.750000 O 1429 | 0.312081 0.731544 0.750000 O 1430 | 0.379195 0.684564 0.750000 O 1431 | 0.446309 0.637584 0.750000 O 1432 | 0.513423 0.590604 0.750000 O 1433 | 0.580537 0.543624 0.750000 O 1434 | 0.647651 0.496644 0.750000 O 1435 | 0.714765 0.449664 0.750000 O 1436 | 0.781879 0.402685 0.750000 O 1437 | 0.848993 0.355705 0.750000 O 1438 | 0.916107 0.308725 0.750000 O 1439 | 0.983221 0.261745 0.750000 O 1440 | 0.090604 0.986577 0.750000 O 1441 | 0.157718 0.939597 0.750000 O 1442 | 0.224832 0.892617 0.750000 O 1443 | 0.291946 0.845638 0.750000 O 1444 | 0.359060 0.798658 0.750000 O 1445 | 0.426174 0.751678 0.750000 O 1446 | 0.493289 0.704698 0.750000 O 1447 | 0.560403 0.657718 0.750000 O 1448 | 0.627517 0.610738 0.750000 O 1449 | 0.694631 0.563758 0.750000 O 1450 | 0.761745 0.516779 0.750000 O 1451 | 0.828859 0.469799 0.750000 O 1452 | 0.895973 0.422819 0.750000 O 1453 | 0.963087 0.375839 0.750000 O 1454 | 0.204698 0.006711 0.750000 O 1455 | 0.271812 0.959732 0.750000 O 1456 | 0.338926 0.912752 0.750000 O 1457 | 0.406040 0.865772 0.750000 O 1458 | 0.473154 0.818792 0.750000 O 1459 | 0.540268 0.771812 0.750000 O 1460 | 0.607383 0.724832 0.750000 O 1461 | 0.674497 0.677852 0.750000 O 1462 | 0.741611 0.630872 0.750000 O 1463 | 0.808725 0.583893 0.750000 O 1464 | 0.875839 0.536913 0.750000 O 1465 | 0.942953 0.489933 0.750000 O 1466 | 0.010067 0.442953 0.750000 O 1467 | 0.318792 0.026846 0.750000 O 1468 | 0.385906 0.979866 0.750000 O 1469 | 0.453020 0.932886 0.750000 O 1470 | 0.520134 0.885906 0.750000 O 1471 | 0.587248 0.838926 0.750000 O 1472 | 0.654362 0.791946 0.750000 O 1473 | 0.721477 0.744966 0.750000 O 1474 | 0.788591 0.697987 0.750000 O 1475 | 0.855705 0.651007 0.750000 O 1476 | 0.922819 0.604027 0.750000 O 1477 | 0.989933 0.557047 0.750000 O 1478 | 0.500000 0.000000 0.750000 O 1479 | 0.567114 0.953020 0.750000 O 1480 | 0.634228 0.906040 0.750000 O 1481 | 0.701342 0.859060 0.750000 O 1482 | 0.768456 0.812081 0.750000 O 1483 | 0.835570 0.765101 0.750000 O 1484 | 0.902685 0.718121 0.750000 O 1485 | 0.969799 0.671141 0.750000 O 1486 | 0.614094 0.020134 0.750000 O 1487 | 0.681208 0.973154 0.750000 O 1488 | 0.748322 0.926174 0.750000 O 1489 | 0.815436 0.879195 0.750000 O 1490 | 0.882550 0.832215 0.750000 O 1491 | 0.949664 0.785235 0.750000 O 1492 | 0.016779 0.738255 0.750000 O 1493 | 0.795302 0.993289 0.750000 O 1494 | 0.862416 0.946309 0.750000 O 1495 | 0.929530 0.899329 0.750000 O 1496 | 0.996644 0.852349 0.750000 O 1497 | 0.909396 0.013423 0.750000 O 1498 | 0.976510 0.966443 0.750000 O 1499 | -------------------------------------------------------------------------------- /tests/time/poscars/POSCAR_MASnI3: -------------------------------------------------------------------------------- 1 | 100\direction 2 | 1.00000000000000 3 | 6.3200001717000003 0.0000000000000000 0.0000000000000000 4 | 0.0000000000000000 6.3200001717000003 0.0000000000000000 5 | 0.0000000000000000 0.0000000000000000 6.3200001717000003 6 | I Sn N C H 7 | 3 1 1 1 6 8 | Direct 9 | 0.5000000000000000 0.0000000000000000 0.0000000000000000 10 | 0.0000000000000000 0.5000000000000000 0.0000000000000000 11 | 0.0000000000000000 0.0000000000000000 0.5000000000000000 12 | 0.0000000000000000 0.0000000000000000 0.0000000000000000 13 | 0.6162999869999979 0.5000000000000000 0.5000000000000000 14 | 0.3837000130000021 0.5000000000000000 0.5000000000000000 15 | 0.6791444684204959 0.6366512895114933 0.5654076840557781 16 | 0.6790151511577786 0.3739786385676159 0.5838929143563266 17 | 0.3274048575607518 0.5115065765371589 0.6634502046582530 18 | 0.6790559419001302 0.4896944111953840 0.3483845796711312 19 | 0.3278231307177707 0.3525839549327527 0.4283602489360920 20 | 0.3279365535297653 0.6358723648901451 0.4083190931851642 21 | -------------------------------------------------------------------------------- /tests/time/poscars/POSCAR_SrTiO3: -------------------------------------------------------------------------------- 1 | Title 2 | 1.0 3 | 3.90499997 0.00000000 0.00000000 4 | 0.00000000 3.90499997 0.00000000 5 | 0.00000000 0.00000000 3.90499997 6 | Sr Ti O 7 | 1 1 3 8 | Direct 9 | 0.00000000 0.00000000 0.00000000 10 | 0.500000000 0.500000000 0.500000000 11 | 0.500000000 0.500000000 0.00000000 12 | 0.00000000 0.500000000 0.500000000 13 | 0.500000000 0.00000000 0.500000000 14 | 15 | 16 | 17 | -------------------------------------------------------------------------------- /tests/time/poscars/POSCAR_TiO2_Anatase: -------------------------------------------------------------------------------- 1 | TiO2_anatase 2 | 1.0 3 | 3.7845000229 0.0000000000 0.0000000000 4 | 0.0000000000 3.7845000229 0.0000000000 5 | 0.0000000000 0.0000000000 9.5143000610 6 | Ti O 7 | 4 8 8 | Direct 9 | 0.000000000 0.000000000 0.000000000 10 | 0.500000000 0.500000000 0.500000000 11 | 0.000000000 0.500000000 0.250000000 12 | 0.500000000 0.000000000 0.750000000 13 | 0.000000000 0.000000000 0.208000004 14 | 0.500000000 0.500000000 0.708000004 15 | 0.000000000 0.500000000 0.458000004 16 | 0.500000000 0.000000000 0.958000004 17 | 0.500000000 0.000000000 0.541999996 18 | 0.000000000 0.500000000 0.041999996 19 | 0.500000000 0.500000000 0.291999996 20 | 0.000000000 0.000000000 0.791999996 21 | -------------------------------------------------------------------------------- /tests/time/readme.txt: -------------------------------------------------------------------------------- 1 | python ./test_time.py poscars/POSCAR_MASnI3 2 | -------------------------------------------------------------------------------- /tests/time/time.py: -------------------------------------------------------------------------------- 1 | #!/usr/bin/env python 2 | 3 | """ 4 | File Name: test_time.py 5 | Created Time: 2018-06-18 17:52:06 6 | Author: Prof. KESONG YANG, UC San Diego 7 | Mail: kesong@ucsd.edu 8 | 9 | Python source code - replace this with a description of the code and write the code below this text. 10 | """ 11 | 12 | import sys 13 | 14 | import time 15 | from aimsgb import GrainBoundary, Grain, GBInformation 16 | 17 | 18 | if len(sys.argv) == 2 : 19 | filename = sys.argv[1] 20 | else: 21 | sys.stderr.write("usage: python program.py POSCAR") 22 | exit(0) 23 | 24 | s = Grain.from_file(filename) 25 | axis = [0, 0, 1] 26 | info = GBInformation(axis, 150) 27 | sigmas = sorted(info.keys()) 28 | print('\t'.join([u'\u03A3', 'Time (sec)', 'No. sites'])) 29 | for sig in sigmas: 30 | start = time.time() 31 | gb = GrainBoundary(axis, sig, axis, s,) 32 | struct = gb.build_gb(to_primitive=False) 33 | #struct.to(filename="out/POSCAR") 34 | duration = '%.2f' % (time.time() - start) 35 | print(' &'.join(map(str, [sig, len(struct), duration])) + ' \\\\') 36 | 37 | 38 | # vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 39 | 40 | --------------------------------------------------------------------------------