# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/89f79eb9-3467-482f-99d4-f723c23cbf55/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 Ca(GaS2)2 / Fddd (70) / materials id 14423](https://mdr.nims.go.jp/datasets/75a54805-32d9-4bf4-949a-b9eae9aa81c3)

## 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: "Fddd"  number: 70  Hall_symbol: "F 2 2 -1d"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     9.938668070000000,     9.964941980000001 ] # a  - [     6.012745120000000,     0.000000000000000,     9.964941980000001 ] # b  - [     6.012745120000000,     9.938668070000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.305934350000000,  0.441359550000000,  0.776087850000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.476618250000000,  0.776087850000000,  0.441359550000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.776087850000000,  0.476618250000000,  0.305934350000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.441359550000000,  0.305934350000000,  0.476618250000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.944065650000000,  0.808640450000000,  0.473912150000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.773381750000000,  0.473912150000000,  0.808640450000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.473912150000000,  0.773381750000000,  0.944065650000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.808640450000000,  0.944065650000000,  0.773381750000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.966203630000000,  0.786499430000000,  0.969787810000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.277509130000000,  0.969787810000000,  0.786499430000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.969787810000000,  0.277509130000000,  0.966203630000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.786499430000000,  0.966203630000000,  0.277509130000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.283796370000000,  0.463500570000000,  0.280212190000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.972490870000000,  0.280212190000000,  0.463500570000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.280212190000000,  0.972490870000000,  0.283796370000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.463500570000000,  0.283796370000000,  0.972490870000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.213487890000000,  0.210663130000000,  0.036219270000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.539629710000000,  0.036219270000000,  0.210663130000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.036219270000000,  0.539629710000000,  0.213487890000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.210663130000000,  0.213487890000000,  0.539629710000000 ]    mass: 32.065000  - symbol: S  # 21    coordinates: [  0.036512110000000,  0.039336870000000,  0.213780730000000 ]    mass: 32.065000  - symbol: S  # 22    coordinates: [  0.710370290000000,  0.213780730000000,  0.039336870000000 ]    mass: 32.065000  - symbol: S  # 23    coordinates: [  0.213780730000000,  0.710370290000000,  0.036512110000000 ]    mass: 32.065000  - symbol: S  # 24    coordinates: [  0.039336870000000,  0.036512110000000,  0.710370290000000 ]    mass: 32.065000  - symbol: S  # 25    coordinates: [  0.540251140000000,  0.536770060000000,  0.710086400000000 ]    mass: 32.065000  - symbol: S  # 26    coordinates: [  0.212892400000000,  0.710086400000000,  0.536770060000000 ]    mass: 32.065000  - symbol: S  # 27    coordinates: [  0.710086400000000,  0.212892400000000,  0.540251140000000 ]    mass: 32.065000  - symbol: S  # 28    coordinates: [  0.536770060000000,  0.540251140000000,  0.212892400000000 ]    mass: 32.065000  - symbol: S  # 29    coordinates: [  0.709748860000000,  0.713229940000000,  0.539913600000000 ]    mass: 32.065000  - symbol: S  # 30    coordinates: [  0.037107600000000,  0.539913600000000,  0.713229940000000 ]    mass: 32.065000  - symbol: S  # 31    coordinates: [  0.539913600000000,  0.037107600000000,  0.709748860000000 ]    mass: 32.065000  - symbol: S  # 32    coordinates: [  0.713229940000000,  0.709748860000000,  0.037107600000000 ]    mass: 32.065000  - symbol: Ca # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 40.078000  - symbol: Ca # 34    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 40.078000  - symbol: Ca # 35    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 40.078000  - symbol: Ca # 36    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 40.078000  - symbol: Ca # 37    coordinates: [  0.247782000000000,  0.247782000000000,  0.752218000000000 ]    mass: 40.078000  - symbol: Ca # 38    coordinates: [  0.752218000000000,  0.752218000000000,  0.247782000000000 ]    mass: 40.078000  - symbol: Ca # 39    coordinates: [  0.002218000000000,  0.002218000000000,  0.497782000000000 ]    mass: 40.078000  - symbol: Ca # 40    coordinates: [  0.497782000000000,  0.497782000000000,  0.002218000000000 ]    mass: 40.078000  - symbol: Ga # 41    coordinates: [  0.593611040000000,  0.155884280000000,  0.265788000000000 ]    mass: 69.723000  - symbol: Ga # 42    coordinates: [  0.984716680000000,  0.265788000000000,  0.155884280000000 ]    mass: 69.723000  - symbol: Ga # 43    coordinates: [  0.265788000000000,  0.984716680000000,  0.593611040000000 ]    mass: 69.723000  - symbol: Ga # 44    coordinates: [  0.155884280000000,  0.593611040000000,  0.984716680000000 ]    mass: 69.723000  - symbol: Ga # 45    coordinates: [  0.656388960000000,  0.094115720000000,  0.984212000000000 ]    mass: 69.723000  - symbol: Ga # 46    coordinates: [  0.265283320000000,  0.984212000000000,  0.094115720000000 ]    mass: 69.723000  - symbol: Ga # 47    coordinates: [  0.984212000000000,  0.265283320000000,  0.656388960000000 ]    mass: 69.723000  - symbol: Ga # 48    coordinates: [  0.094115720000000,  0.656388960000000,  0.265283320000000 ]    mass: 69.723000  - symbol: Ga # 49    coordinates: [  0.739170310000000,  0.012170950000000,  0.488421070000000 ]    mass: 69.723000  - symbol: Ga # 50    coordinates: [  0.760237670000000,  0.488421070000000,  0.012170950000000 ]    mass: 69.723000  - symbol: Ga # 51    coordinates: [  0.488421070000000,  0.760237670000000,  0.739170310000000 ]    mass: 69.723000  - symbol: Ga # 52    coordinates: [  0.012170950000000,  0.739170310000000,  0.760237670000000 ]    mass: 69.723000  - symbol: Ga # 53    coordinates: [  0.510829690000000,  0.237829050000000,  0.761578930000000 ]    mass: 69.723000  - symbol: Ga # 54    coordinates: [  0.489762330000000,  0.761578930000000,  0.237829050000000 ]    mass: 69.723000  - symbol: Ga # 55    coordinates: [  0.761578930000000,  0.489762330000000,  0.510829690000000 ]    mass: 69.723000  - symbol: Ga # 56    coordinates: [  0.237829050000000,  0.510829690000000,  0.489762330000000 ]    mass: 69.723000  reciprocal_lattice: # without 2pi  - [    -0.083156692994830,     0.050308552059330,     0.050175906794392 ] # a*  - [     0.083156692994830,    -0.050308552059330,     0.050175906794392 ] # b*  - [     0.083156692994830,     0.050308552059330,    -0.050175906794392 ] # c*unit_cell:  lattice:  - [    12.025490240000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    19.877336140000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.929883960000002 ] # c  points:  - symbol: S  # 1    coordinates: [  0.608723700000000,  0.041011100000000,  0.873646950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.608723700000000,  0.458988900000000,  0.626353050000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.891276300000000,  0.041011100000000,  0.626353050000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.891276300000000,  0.458988900000000,  0.873646950000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.141276300000000,  0.708988900000000,  0.376353050000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.141276300000000,  0.291011100000000,  0.623646950000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.858723700000000,  0.708988900000000,  0.623646950000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.858723700000000,  0.291011100000000,  0.376353050000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.878143620000000,  0.467995720000000,  0.376351530000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.878143620000000,  0.532004280000000,  0.623648470000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.121856380000000,  0.467995720000000,  0.623648470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.121856380000000,  0.532004280000000,  0.376351530000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.871856380000000,  0.282004280000000,  0.873648470000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.871856380000000,  0.217995720000000,  0.626351530000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.628143620000000,  0.282004280000000,  0.626351530000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.628143620000000,  0.217995720000000,  0.873648470000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.623441200000000,  0.124853580000000,  0.712075510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.623441200000000,  0.375146420000000,  0.787924490000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.876558800000000,  0.124853580000000,  0.787924490000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.876558800000000,  0.375146420000000,  0.712075510000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.126558800000000,  0.625146420000000,  0.537924490000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.126558800000000,  0.374853580000000,  0.462075510000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.873441200000000,  0.625146420000000,  0.462075510000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.873441200000000,  0.374853580000000,  0.537924490000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.123428230000000,  0.125168770000000,  0.538510600000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.623428230000000,  0.374831230000000,  0.461489400000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.876571770000000,  0.125168770000000,  0.461489400000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.376571770000000,  0.374831230000000,  0.538510600000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.626571770000000,  0.624831230000000,  0.711489400000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.126571770000000,  0.375168770000000,  0.788510600000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.873428230000000,  0.624831230000000,  0.788510600000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.373428230000000,  0.375168770000000,  0.711489400000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.608723700000000,  0.541011100000000,  0.373646950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.608723700000000,  0.958988900000000,  0.126353050000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 35    coordinates: [  0.891276300000000,  0.541011100000000,  0.126353050000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 36    coordinates: [  0.891276300000000,  0.958988900000000,  0.373646950000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 37    coordinates: [  0.141276300000000,  0.208988900000000,  0.876353050000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 38    coordinates: [  0.141276300000000,  0.791011100000000,  0.123646950000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 39    coordinates: [  0.858723700000000,  0.208988900000000,  0.123646950000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 40    coordinates: [  0.858723700000000,  0.791011100000000,  0.876353050000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 41    coordinates: [  0.878143620000000,  0.967995720000000,  0.876351530000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 42    coordinates: [  0.878143620000000,  0.032004280000000,  0.123648470000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 43    coordinates: [  0.121856380000000,  0.967995720000000,  0.123648470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 44    coordinates: [  0.121856380000000,  0.032004280000000,  0.876351530000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 45    coordinates: [  0.871856380000000,  0.782004280000000,  0.373648470000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 46    coordinates: [  0.871856380000000,  0.717995720000000,  0.126351530000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 47    coordinates: [  0.628143620000000,  0.782004280000000,  0.126351530000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 48    coordinates: [  0.628143620000000,  0.717995720000000,  0.373648470000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 49    coordinates: [  0.623441200000000,  0.624853580000000,  0.212075510000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 50    coordinates: [  0.623441200000000,  0.875146420000000,  0.287924490000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 51    coordinates: [  0.876558800000000,  0.624853580000000,  0.287924490000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 52    coordinates: [  0.876558800000000,  0.875146420000000,  0.212075510000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 53    coordinates: [  0.126558800000000,  0.125146420000000,  0.037924490000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 54    coordinates: [  0.126558800000000,  0.874853580000000,  0.962075510000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 55    coordinates: [  0.873441200000000,  0.125146420000000,  0.962075510000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 56    coordinates: [  0.873441200000000,  0.874853580000000,  0.037924490000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 57    coordinates: [  0.123428230000000,  0.625168770000000,  0.038510600000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 58    coordinates: [  0.623428230000000,  0.874831230000000,  0.961489400000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 59    coordinates: [  0.876571770000000,  0.625168770000000,  0.961489400000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 60    coordinates: [  0.376571770000000,  0.874831230000000,  0.038510600000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 61    coordinates: [  0.626571770000000,  0.124831230000000,  0.211489400000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 62    coordinates: [  0.126571770000000,  0.875168770000000,  0.288510600000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 63    coordinates: [  0.873428230000000,  0.124831230000000,  0.288510600000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 64    coordinates: [  0.373428230000000,  0.875168770000000,  0.211489400000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 65    coordinates: [  0.108723700000000,  0.041011100000000,  0.373646950000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 66    coordinates: [  0.108723700000000,  0.458988900000000,  0.126353050000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 67    coordinates: [  0.391276300000000,  0.041011100000000,  0.126353050000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 68    coordinates: [  0.391276300000000,  0.458988900000000,  0.373646950000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 69    coordinates: [  0.641276300000000,  0.708988900000000,  0.876353050000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 70    coordinates: [  0.641276300000000,  0.291011100000000,  0.123646950000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 71    coordinates: [  0.358723700000000,  0.708988900000000,  0.123646950000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 72    coordinates: [  0.358723700000000,  0.291011100000000,  0.876353050000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 73    coordinates: [  0.378143620000000,  0.467995720000000,  0.876351530000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 74    coordinates: [  0.378143620000000,  0.532004280000000,  0.123648470000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 75    coordinates: [  0.621856380000000,  0.467995720000000,  0.123648470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 76    coordinates: [  0.621856380000000,  0.532004280000000,  0.876351530000000 ]    mass: 32.065000    reduced_to: 12  - 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