# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d817218b-c01d-4984-8ccc-c0ad23df1ef9/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[Ab-initio phonon calculation for In5Cl9 / R-3c (167) / materials id 28112](https://mdr.nims.go.jp/datasets/659ca132-2635-4438-9a07-75c53d887d92)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "R-3c"  number: 167  Hall_symbol: "-R 3 2\"c"primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.098336906666673,     3.520876453333330,     5.768100069999994 ] # a  - [    -6.098336903333327,     3.520876453333330,     5.768100069999994 ] # b  - [    -0.000000003333328,    -7.041752906666670,     5.768100069999994 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.426478500000000,  0.586825770000000,  0.227339350000000 ]    mass: 35.453000  - symbol: Cl # 2    coordinates: [  0.227339350000000,  0.426478500000000,  0.586825770000000 ]    mass: 35.453000  - symbol: Cl # 3    coordinates: [  0.586825770000000,  0.227339350000000,  0.426478500000000 ]    mass: 35.453000  - symbol: Cl # 4    coordinates: [  0.073521510000000,  0.272660640000000,  0.913174240000000 ]    mass: 35.453000  - symbol: Cl # 5    coordinates: [  0.913174240000000,  0.073521490000000,  0.272660660000000 ]    mass: 35.453000  - symbol: Cl # 6    coordinates: [  0.272660660000000,  0.913174220000000,  0.073521510000000 ]    mass: 35.453000  - symbol: Cl # 7    coordinates: [  0.573521510000000,  0.413174230000001,  0.772660660000000 ]    mass: 35.453000  - symbol: Cl # 8    coordinates: [  0.772660660000000,  0.573521500000001,  0.413174240000000 ]    mass: 35.453000  - symbol: Cl # 9    coordinates: [  0.413174240000000,  0.772660650000001,  0.573521510000000 ]    mass: 35.453000  - symbol: Cl # 10    coordinates: [  0.926478490000000,  0.727339350000000,  0.086825760000000 ]    mass: 35.453000  - symbol: Cl # 11    coordinates: [  0.591461650000000,  0.750000000000001,  0.908538360000000 ]    mass: 35.453000  - symbol: Cl # 12    coordinates: [  0.750000000000000,  0.908538360000001,  0.591461650000000 ]    mass: 35.453000  - symbol: Cl # 13    coordinates: [  0.908538360000000,  0.591461650000001,  0.750000000000000 ]    mass: 35.453000  - symbol: Cl # 14    coordinates: [  0.408538360000000,  0.250000000000003,  0.091461650000000 ]    mass: 35.453000  - symbol: Cl # 15    coordinates: [  0.250000000000000,  0.091461650000003,  0.408538360000000 ]    mass: 35.453000  - symbol: Cl # 16    coordinates: [  0.091461650000000,  0.408538360000003,  0.250000000000000 ]    mass: 35.453000  - symbol: Cl # 17    coordinates: [  0.727339340000000,  0.086825770000001,  0.926478490000000 ]    mass: 35.453000  - symbol: Cl # 18    coordinates: [  0.086825760000000,  0.926478500000001,  0.727339340000000 ]    mass: 35.453000  - symbol: In # 19    coordinates: [  0.854139840000000,  0.854139850000002,  0.854139840000000 ]    mass: 114.818000  - symbol: In # 20    coordinates: [  0.645860150000000,  0.645860160000001,  0.645860150000000 ]    mass: 114.818000  - symbol: In # 21    coordinates: [  0.145860150000000,  0.145860160000002,  0.145860150000000 ]    mass: 114.818000  - symbol: In # 22    coordinates: [  0.354139840000000,  0.354139850000000,  0.354139840000000 ]    mass: 114.818000  - symbol: In # 23    coordinates: [  0.750000000000000,  0.438510560000000,  0.061489430000000 ]    mass: 114.818000  - symbol: In # 24    coordinates: [  0.061489430000000,  0.750000000000000,  0.438510560000000 ]    mass: 114.818000  - symbol: In # 25    coordinates: [  0.438510560000000,  0.061489430000000,  0.750000000000000 ]    mass: 114.818000  - symbol: In # 26    coordinates: [  0.250000000000000,  0.561489430000001,  0.938510570000000 ]    mass: 114.818000  - symbol: In # 27    coordinates: [  0.938510570000000,  0.250000000000001,  0.561489430000000 ]    mass: 114.818000  - symbol: In # 28    coordinates: [  0.561489430000000,  0.938510570000001,  0.250000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [     0.081989566629232,     0.047336698330391,     0.057789103740937 ] # a*  - [    -0.081989566629232,     0.047336698408013,     0.057789103740937 ] # b*  - [    -0.000000000000000,    -0.094673396738405,     0.057789103740937 ] # c*unit_cell:  lattice:  - [    12.196673810000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -6.098336900000000,    10.562629360000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.304300210000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.346263960000000,  0.852875190000000,  0.080214540000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.147124810000000,  0.493388770000000,  0.080214540000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.506611230000000,  0.653736040000000,  0.080214540000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.987069380000000,  0.173277890000000,  0.086452130000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.826722110000000,  0.813791470000000,  0.086452130000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.186208530000000,  0.012930620000000,  0.086452130000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.320402710000000,  0.480458140000000,  0.253118800000000 ]    mass: 35.453000    reduced_to: 7  - symbol: Cl # 8    coordinates: [  0.519541860000000,  0.839944560000000,  0.253118800000000 ]    mass: 35.453000    reduced_to: 8  - symbol: Cl # 9    coordinates: [  0.160055440000000,  0.679597290000000,  0.253118800000000 ]    mass: 35.453000    reduced_to: 9  - symbol: Cl # 10    coordinates: [  0.679597290000000,  0.160055440000000,  0.246881200000000 ]    mass: 35.453000    reduced_to: 10  - symbol: Cl # 11    coordinates: [  0.174794980000000,  0.508128310000000,  0.416666670000000 ]    mass: 35.453000    reduced_to: 11  - symbol: Cl # 12    coordinates: [  0.333333330000000,  0.825205020000000,  0.416666670000000 ]    mass: 35.453000    reduced_to: 12  - symbol: Cl # 13    coordinates: [  0.491871690000000,  0.666666670000000,  0.416666670000000 ]    mass: 35.453000    reduced_to: 13  - 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[    -6.098336900000000,    10.562629360000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.304300210000001 ] # c  points:  - symbol: Cl # 1    coordinates: [  0.346263960000000,  0.852875190000000,  0.080214540000000 ]    mass: 35.453000    reduced_to: 1  - symbol: Cl # 2    coordinates: [  0.147124810000000,  0.493388770000000,  0.080214540000000 ]    mass: 35.453000    reduced_to: 2  - symbol: Cl # 3    coordinates: [  0.506611230000000,  0.653736040000000,  0.080214540000000 ]    mass: 35.453000    reduced_to: 3  - symbol: Cl # 4    coordinates: [  0.987069380000000,  0.173277890000000,  0.086452130000000 ]    mass: 35.453000    reduced_to: 4  - symbol: Cl # 5    coordinates: [  0.826722110000000,  0.813791470000000,  0.086452130000000 ]    mass: 35.453000    reduced_to: 5  - symbol: Cl # 6    coordinates: [  0.186208530000000,  0.012930620000000,  0.086452130000000 ]    mass: 35.453000    reduced_to: 6  - symbol: Cl # 7    coordinates: [  0.320402710000000,  0.480458140000000,  0.253118800000000 ]    mass: 35.453000    reduced_to: 7  - 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