# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ff99c80f-bb32-4860-bb7c-53519406ad55/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 BaGe2S5 / Fd-3m (227) / materials id 28710](https://mdr.nims.go.jp/datasets/1d6571c8-4b67-496e-b262-b01e2b7cbeb6)

## 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: "Fd-3m"  number: 227  Hall_symbol: "F 4d 2 3 -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,     7.458808785000000,     7.458808785000000 ] # a  - [     7.458808785000000,     0.000000000000000,     7.458808785000000 ] # b  - [     7.458808785000000,     7.458808785000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.324635700000000,  0.675364300000000,  0.324635700000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.574635700000000,  0.925364300000000,  0.574635700000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.675364300000000,  0.324635700000000,  0.324635700000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.675364300000000,  0.675364300000000,  0.324635700000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.324635700000000,  0.324635700000000,  0.675364300000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.324635700000000,  0.675364300000000,  0.675364300000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.925364300000000,  0.574635700000000,  0.925364300000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.574635700000000,  0.574635700000000,  0.925364300000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.925364300000000,  0.925364300000000,  0.574635700000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.925364300000000,  0.574635700000000,  0.574635700000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.574635700000000,  0.925364300000000,  0.925364300000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.675364300000000,  0.324635700000000,  0.675364300000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.333000600000000,  0.333000600000000,  0.000998200000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.249001800000000,  0.916999400000000,  0.916999400000000 ]    mass: 32.065000  - symbol: S  # 15    coordinates: [  0.916999400000000,  0.249001800000000,  0.916999400000000 ]    mass: 32.065000  - symbol: S  # 16    coordinates: [  0.916999400000000,  0.916999400000000,  0.916999400000000 ]    mass: 32.065000  - symbol: S  # 17    coordinates: [  0.333000600000000,  0.000998200000000,  0.333000600000000 ]    mass: 32.065000  - symbol: S  # 18    coordinates: [  0.333000600000000,  0.333000600000000,  0.333000600000000 ]    mass: 32.065000  - symbol: S  # 19    coordinates: [  0.000998200000000,  0.333000600000000,  0.333000600000000 ]    mass: 32.065000  - symbol: S  # 20    coordinates: [  0.916999400000000,  0.916999400000000,  0.249001800000000 ]    mass: 32.065000  - symbol: Ge # 21    coordinates: [  0.833618540000000,  0.833618540000000,  0.499144380000000 ]    mass: 72.640000  - symbol: Ge # 22    coordinates: [  0.750855620000000,  0.416381460000000,  0.416381460000000 ]    mass: 72.640000  - symbol: Ge # 23    coordinates: [  0.416381460000000,  0.416381460000000,  0.416381460000000 ]    mass: 72.640000  - symbol: Ge # 24    coordinates: [  0.416381460000000,  0.750855620000000,  0.416381460000000 ]    mass: 72.640000  - symbol: Ge # 25    coordinates: [  0.833618540000000,  0.833618540000000,  0.833618540000000 ]    mass: 72.640000  - symbol: Ge # 26    coordinates: [  0.833618540000000,  0.499144380000000,  0.833618540000000 ]    mass: 72.640000  - symbol: Ge # 27    coordinates: [  0.499144380000000,  0.833618540000000,  0.833618540000000 ]    mass: 72.640000  - symbol: Ge # 28    coordinates: [  0.416381460000000,  0.416381460000000,  0.750855620000000 ]    mass: 72.640000  - symbol: Ba # 29    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 137.327000  - symbol: Ba # 30    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 137.327000  - symbol: Ba # 31    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 137.327000  - symbol: Ba # 32    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 137.327000  reciprocal_lattice: # without 2pi  - [    -0.067034832828202,     0.067034832828202,     0.067034832828202 ] # a*  - [     0.067034832828202,    -0.067034832828202,     0.067034832828202 ] # b*  - [     0.067034832828202,     0.067034832828202,    -0.067034832828202 ] # c*unit_cell:  lattice:  - [    14.917617570000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    14.917617570000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.917617570000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.500000000000000,  0.824635700000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.750000000000000,  0.574635700000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.824635700000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.675364300000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.824635700000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.675364300000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.750000000000000,  0.425364300000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.574635700000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.250000000000000,  0.750000000000000,  0.425364300000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.574635700000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.425364300000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.500000000000000,  0.675364300000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.666999400000000,  0.666999400000000,  0.333000600000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.916999400000000,  0.583000600000000,  0.583000600000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 15    coordinates: [  0.083000600000000,  0.416999400000000,  0.583000600000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.916999400000000,  0.416999400000000,  0.416999400000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 17    coordinates: [  0.166999400000000,  0.833000600000000,  0.666999400000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.333000600000000,  0.833000600000000,  0.833000600000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 19    coordinates: [  0.333000600000000,  0.666999400000000,  0.666999400000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.583000600000000,  0.583000600000000,  0.916999400000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.500000000000000,  0.324635700000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 22    coordinates: [  0.750000000000000,  0.074635700000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 23    coordinates: [  0.824635700000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 24    coordinates: [  0.500000000000000,  0.000000000000000,  0.175364300000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 25    coordinates: [  0.000000000000000,  0.000000000000000,  0.324635700000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 26    coordinates: [  0.675364300000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 27    coordinates: [  0.750000000000000,  0.925364300000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 28    coordinates: [  0.750000000000000,  0.250000000000000,  0.074635700000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 29    coordinates: [  0.250000000000000,  0.250000000000000,  0.925364300000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 30    coordinates: [  0.574635700000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 31    coordinates: [  0.425364300000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 32    coordinates: [  0.500000000000000,  0.175364300000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 33    coordinates: [  0.666999400000000,  0.166999400000000,  0.833000600000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 34    coordinates: [  0.916999400000000,  0.083000600000000,  0.083000600000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 35    coordinates: [  0.083000600000000,  0.916999400000000,  0.083000600000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 36    coordinates: [  0.916999400000000,  0.916999400000000,  0.916999400000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 37    coordinates: [  0.166999400000000,  0.333000600000000,  0.166999400000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 38    coordinates: [  0.333000600000000,  0.333000600000000,  0.333000600000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 39    coordinates: [  0.333000600000000,  0.166999400000000,  0.166999400000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 40    coordinates: [  0.583000600000000,  0.083000600000000,  0.416999400000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 41    coordinates: [  0.000000000000000,  0.824635700000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 42    coordinates: [  0.250000000000000,  0.574635700000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 43    coordinates: [  0.324635700000000,  0.500000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 44    coordinates: [  0.000000000000000,  0.500000000000000,  0.175364300000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 45    coordinates: [  0.500000000000000,  0.500000000000000,  0.324635700000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 46    coordinates: [  0.175364300000000,  0.500000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 47    coordinates: [  0.250000000000000,  0.425364300000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 48    coordinates: [  0.250000000000000,  0.750000000000000,  0.074635700000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.925364300000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 50    coordinates: [  0.074635700000000,  0.750000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 51    coordinates: [  0.925364300000000,  0.750000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 52    coordinates: [  0.000000000000000,  0.675364300000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 53    coordinates: [  0.166999400000000,  0.666999400000000,  0.833000600000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 54    coordinates: [  0.416999400000000,  0.583000600000000,  0.083000600000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 55    coordinates: [  0.583000600000000,  0.416999400000000,  0.083000600000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 56    coordinates: [  0.416999400000000,  0.416999400000000,  0.916999400000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 57    coordinates: [  0.666999400000000,  0.833000600000000,  0.166999400000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 58    coordinates: [  0.833000600000000,  0.833000600000000,  0.333000600000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 59    coordinates: [  0.833000600000000,  0.666999400000000,  0.166999400000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 60    coordinates: [  0.083000600000000,  0.583000600000000,  0.416999400000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 61    coordinates: [  0.000000000000000,  0.324635700000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 62    coordinates: [  0.250000000000000,  0.074635700000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 63    coordinates: [  0.324635700000000,  0.000000000000000,  0.000000000000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 64    coordinates: [  0.000000000000000,  0.000000000000000,  0.675364300000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 65    coordinates: [  0.500000000000000,  0.000000000000000,  0.824635700000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 66    coordinates: [  0.175364300000000,  0.000000000000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 67    coordinates: [  0.250000000000000,  0.925364300000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 68    coordinates: [  0.250000000000000,  0.250000000000000,  0.574635700000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 69    coordinates: [  0.750000000000000,  0.250000000000000,  0.425364300000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 70    coordinates: [  0.074635700000000,  0.250000000000000,  0.750000000000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 71    coordinates: [  0.925364300000000,  0.250000000000000,  0.250000000000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 72    coordinates: [  0.000000000000000,  0.175364300000000,  0.500000000000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 73    coordinates: [  0.166999400000000,  0.166999400000000,  0.333000600000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 74    coordinates: [  0.416999400000000,  0.083000600000000,  0.583000600000000 ]    mass: 32.065000    reduced_to: 14  - symbol: S  # 75    coordinates: [  0.583000600000000,  0.916999400000000,  0.583000600000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 76    coordinates: [  0.416999400000000,  0.916999400000000,  0.416999400000000 ]    mass: 32.065000    reduced_to: 16  - symbol: S  # 77    coordinates: [  0.666999400000000,  0.333000600000000,  0.666999400000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 78    coordinates: [  0.833000600000000,  0.333000600000000,  0.833000600000000 ]    mass: 32.065000    reduced_to: 18  - symbol: S  # 79    coordinates: [  0.833000600000000,  0.166999400000000,  0.666999400000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 80    coordinates: [  0.083000600000000,  0.083000600000000,  0.916999400000000 ]    mass: 32.065000    reduced_to: 20  - symbol: Ge # 81    coordinates: [  0.666381460000000,  0.666381460000000,  0.833618540000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 82    coordinates: [  0.416381460000000,  0.583618540000000,  0.583618540000000 ]    mass: 72.640000    reduced_to: 82  - symbol: Ge # 83    coordinates: [  0.916381460000000,  0.416381460000000,  0.916381460000000 ]    mass: 72.640000    reduced_to: 83  - symbol: Ge # 84    coordinates: [  0.583618540000000,  0.416381460000000,  0.583618540000000 ]    mass: 72.640000    reduced_to: 84  - symbol: Ge # 85    coordinates: [  0.333618540000000,  0.833618540000000,  0.333618540000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 86    coordinates: [  0.666381460000000,  0.833618540000000,  0.666381460000000 ]    mass: 72.640000    reduced_to: 86  - symbol: Ge # 87    coordinates: [  0.833618540000000,  0.666381460000000,  0.666381460000000 ]    mass: 72.640000    reduced_to: 87  - symbol: Ge # 88    coordinates: [  0.583618540000000,  0.583618540000000,  0.416381460000000 ]    mass: 72.640000    reduced_to: 88  - symbol: Ge # 89    coordinates: [  0.666381460000000,  0.166381460000000,  0.333618540000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 90    coordinates: [  0.416381460000000,  0.083618540000000,  0.083618540000000 ]    mass: 72.640000    reduced_to: 82  - symbol: Ge # 91    coordinates: [  0.916381460000000,  0.916381460000000,  0.416381460000000 ]    mass: 72.640000    reduced_to: 83  - symbol: Ge # 92    coordinates: [  0.583618540000000,  0.916381460000000,  0.083618540000000 ]    mass: 72.640000    reduced_to: 84  - symbol: Ge # 93    coordinates: [  0.333618540000000,  0.333618540000000,  0.833618540000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 94    coordinates: [  0.666381460000000,  0.333618540000000,  0.166381460000000 ]    mass: 72.640000    reduced_to: 86  - symbol: Ge # 95    coordinates: [  0.833618540000000,  0.166381460000000,  0.166381460000000 ]    mass: 72.640000    reduced_to: 87  - symbol: Ge # 96    coordinates: [  0.583618540000000,  0.083618540000000,  0.916381460000000 ]    mass: 72.640000    reduced_to: 88  - symbol: Ge # 97    coordinates: [  0.166381460000000,  0.666381460000000,  0.333618540000000 ]    mass: 72.640000    reduced_to: 81  - symbol: Ge # 98    coordinates: [  0.916381460000000,  0.583618540000000,  0.083618540000000 ]    mass: 72.640000    reduced_to: 82  - symbol: Ge # 99    coordinates: [  0.416381460000000,  0.416381460000000,  0.416381460000000 ]    mass: 72.640000    reduced_to: 83  - symbol: Ge # 100    coordinates: [  0.083618540000000,  0.416381460000000,  0.083618540000000 ]    mass: 72.640000    reduced_to: 84  - symbol: Ge # 101    coordinates: [  0.833618540000000,  0.833618540000000,  0.833618540000000 ]    mass: 72.640000    reduced_to: 85  - symbol: Ge # 102    coordinates: [  0.166381460000000,  0.833618540000000,  0.166381460000000 ]    mass: 72.640000    reduced_to: 86  - symbol: Ge # 103    coordinates: [  0.333618540000000,  0.666381460000000,  0.166381460000000 ]    mass: 72.640000    reduced_to: 87  - symbol: Ge # 104    coordinates: [  0.083618540000000,  0.583618540000000,  0.916381460000000 ]    mass: 72.640000    reduced_to: 88  - symbol: Ge # 105    coordinates: [  0.166381460000000,  0.166381460000000,  0.833618540000000 ]    mass: 72.640000    reduced_to: 81  - 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