# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/54b735d9-f01a-40fe-b509-e8d9577c800f/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 KPt2S3 / R-3m (166) / materials id 30533](https://mdr.nims.go.jp/datasets/416e03c1-97c5-4720-9d17-609a081db81f)

## 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-3m"  number: 166  Hall_symbol: "-R 3 2\""primitive_matrix:- [  0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [  0.333333333333333,  0.333333333333333, -0.666666666666667 ]- [  0.333333333333333,  0.333333333333333,  0.333333333333333 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.536209916666671,     2.041631746666664,     6.336135226666659 ] # a  - [    -3.536209913333330,     2.041631746666664,     6.336135226666659 ] # b  - [    -0.000000003333330,    -4.083263493333335,     6.336135226666659 ] # c  points:  - symbol: K  # 1    coordinates: [  0.693508110000000,  0.693508100000000,  0.693508110000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.306491900000000,  0.306491900000001,  0.306491900000000 ]    mass: 39.098300  - symbol: Pt # 3    coordinates: [  0.500000000000000,  0.500000010000001,  0.500000000000000 ]    mass: 195.084000  - symbol: Pt # 4    coordinates: [  0.500000000000000,  0.000000010000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 5    coordinates: [  0.000000000000000,  0.500000010000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 6    coordinates: [  0.000000000000000,  0.000000010000000,  0.500000000000000 ]    mass: 195.084000  - symbol: S  # 7    coordinates: [  0.731195480000000,  0.731195470000001,  0.219176260000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.219176260000000,  0.731195470000001,  0.731195480000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.731195480000000,  0.219176250000001,  0.731195480000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.268804520000000,  0.780823740000000,  0.268804520000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.268804520000000,  0.268804520000000,  0.780823740000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.780823740000000,  0.268804520000000,  0.268804520000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [     0.141394321043863,     0.081634049187922,     0.052608304811811 ] # a*  - [    -0.141394321043863,     0.081634049418774,     0.052608304811811 ] # b*  - [    -0.000000000000000,    -0.163268098606696,     0.052608304811811 ] # c*unit_cell:  lattice:  - [     7.072419830000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.536209910000000,     6.124895240000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.008405679999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.666666670000000,  0.333333330000000,  0.026841440000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.306491900000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.360174770000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.666666670000000,  0.333333330000000,  0.639825230000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.693508100000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.333333330000000,  0.666666670000000,  0.973158560000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Pt # 7    coordinates: [  0.333333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 7  - symbol: Pt # 8    coordinates: [  0.333333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 8  - symbol: Pt # 9    coordinates: [  0.833333330000000,  0.166666670000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 9  - symbol: Pt # 10    coordinates: [  0.833333330000000,  0.666666670000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 10  - symbol: Pt # 11    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 7  - symbol: Pt # 12    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 8  - symbol: Pt # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 9  - symbol: Pt # 14    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 10  - symbol: Pt # 15    coordinates: [  0.666666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 7  - symbol: Pt # 16    coordinates: [  0.666666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 8  - symbol: Pt # 17    coordinates: [  0.166666670000000,  0.833333330000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 9  - symbol: Pt # 18    coordinates: [  0.166666670000000,  0.333333330000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 10  - symbol: S  # 19    coordinates: [  0.504006410000000,  0.008012810000000,  0.227189070000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.991987190000000,  0.495993590000000,  0.227189070000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 21    coordinates: [  0.504006410000000,  0.495993590000000,  0.227189070000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.162660260000000,  0.837339740000000,  0.106144260000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 23    coordinates: [  0.162660260000000,  0.325320520000000,  0.106144260000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.674679480000000,  0.837339740000000,  0.106144260000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 25    coordinates: [  0.170673080000000,  0.341346140000000,  0.560522400000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 26    coordinates: [  0.658653860000000,  0.829326920000000,  0.560522400000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 27    coordinates: [  0.170673080000000,  0.829326920000000,  0.560522400000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 28    coordinates: [  0.829326920000000,  0.170673080000000,  0.439477600000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 29    coordinates: [  0.829326920000000,  0.658653860000000,  0.439477600000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 30    coordinates: [  0.341346140000000,  0.170673080000000,  0.439477600000000 ]    mass: 32.065000    reduced_to: 24  - symbol: S  # 31    coordinates: [  0.837339740000000,  0.674679480000000,  0.893855740000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 32    coordinates: [  0.325320520000000,  0.162660260000000,  0.893855740000000 ]    mass: 32.065000    reduced_to: 20  - symbol: S  # 33    coordinates: [  0.837339740000000,  0.162660260000000,  0.893855740000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 34    coordinates: [  0.495993590000000,  0.504006410000000,  0.772810930000000 ]    mass: 32.065000    reduced_to: 22  - symbol: S  # 35    coordinates: [  0.495993590000000,  0.991987190000000,  0.772810930000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 36    coordinates: [  0.008012810000000,  0.504006410000000,  0.772810930000000 ]    mass: 32.065000    reduced_to: 24supercell:  lattice:  - [    14.144839660000001,     0.000000000000000,     0.000000000000000 ] # a  - [    -7.072419820000000,    12.249790480000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    19.008405679999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.333333335000000,  0.166666665000000,  0.026841440000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.833333335000000,  0.166666665000000,  0.026841440000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.333333335000000,  0.666666665000000,  0.026841440000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.833333335000000,  0.666666665000000,  0.026841440000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.306491900000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.306491900000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.306491900000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.306491900000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 9    coordinates: [  0.166666665000000,  0.333333335000000,  0.360174770000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 10    coordinates: [  0.666666665000000,  0.333333335000000,  0.360174770000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 11    coordinates: [  0.166666665000000,  0.833333335000000,  0.360174770000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 12    coordinates: [  0.666666665000000,  0.833333335000000,  0.360174770000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 13    coordinates: [  0.333333335000000,  0.166666665000000,  0.639825230000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 14    coordinates: [  0.833333335000000,  0.166666665000000,  0.639825230000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 15    coordinates: [  0.333333335000000,  0.666666665000000,  0.639825230000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 16    coordinates: [  0.833333335000000,  0.666666665000000,  0.639825230000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.693508100000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.693508100000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.693508100000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.693508100000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 21    coordinates: [  0.166666665000000,  0.333333335000000,  0.973158560000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 22    coordinates: [  0.666666665000000,  0.333333335000000,  0.973158560000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 23    coordinates: [  0.166666665000000,  0.833333335000000,  0.973158560000000 ]    mass: 39.098300    reduced_to: 5  - symbol: K  # 24    coordinates: [  0.666666665000000,  0.833333335000000,  0.973158560000000 ]    mass: 39.098300    reduced_to: 5  - symbol: Pt # 25    coordinates: [  0.166666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 26    coordinates: [  0.666666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 27    coordinates: [  0.166666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 28    coordinates: [  0.666666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 29    coordinates: [  0.166666665000000,  0.083333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 29  - symbol: Pt # 30    coordinates: [  0.666666665000000,  0.083333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 29  - symbol: Pt # 31    coordinates: [  0.166666665000000,  0.583333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 29  - symbol: Pt # 32    coordinates: [  0.666666665000000,  0.583333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 29  - symbol: Pt # 33    coordinates: [  0.416666665000000,  0.083333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 34    coordinates: [  0.916666665000000,  0.083333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 35    coordinates: [  0.416666665000000,  0.583333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 36    coordinates: [  0.916666665000000,  0.583333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 37    coordinates: [  0.416666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 38    coordinates: [  0.916666665000000,  0.333333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 39    coordinates: [  0.416666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 40    coordinates: [  0.916666665000000,  0.833333335000000,  0.166666670000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 41    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 42    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 43    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 45    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 29  - symbol: Pt # 46    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 29  - symbol: Pt # 47    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 29  - symbol: Pt # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 29  - symbol: Pt # 49    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 51    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 52    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 57    coordinates: [  0.333333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 58    coordinates: [  0.833333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 59    coordinates: [  0.333333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 60    coordinates: [  0.833333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 25  - symbol: Pt # 61    coordinates: [  0.333333335000000,  0.416666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 29  - symbol: Pt # 62    coordinates: [  0.833333335000000,  0.416666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 29  - symbol: Pt # 63    coordinates: [  0.333333335000000,  0.916666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 29  - symbol: Pt # 64    coordinates: [  0.833333335000000,  0.916666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 29  - symbol: Pt # 65    coordinates: [  0.083333335000000,  0.416666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 66    coordinates: [  0.583333335000000,  0.416666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 67    coordinates: [  0.083333335000000,  0.916666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 68    coordinates: [  0.583333335000000,  0.916666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 33  - symbol: Pt # 69    coordinates: [  0.083333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 70    coordinates: [  0.583333335000000,  0.166666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 71    coordinates: [  0.083333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 72    coordinates: [  0.583333335000000,  0.666666665000000,  0.833333330000000 ]    mass: 195.084000    reduced_to: 37  - symbol: S  # 73    coordinates: [  0.252003205000000,  0.004006405000000,  0.227189070000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 74    coordinates: [  0.752003205000000,  0.004006405000000,  0.227189070000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 75    coordinates: [  0.252003205000000,  0.504006405000000,  0.227189070000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 76    coordinates: [  0.752003205000000,  0.504006405000000,  0.227189070000000 ]    mass: 32.065000    reduced_to: 73  - symbol: S  # 77    coordinates: [  0.495993595000000,  0.247996795000000,  0.227189070000000 ]    mass: 32.065000    reduced_to: 77  - 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