# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e80f7434-5993-4e40-8177-2eb609510110/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 Ag3AsS3 / R3c (161) / materials id 4431](https://mdr.nims.go.jp/datasets/a835f9c1-709e-4699-91b4-e271943c7c68)

## 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: "R3c"  number: 161  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,   2 ]primitive_cell:  lattice:  - [     5.301692123333338,     3.060933379999997,     2.903652853333330 ] # a  - [    -5.301692126666661,     3.060933379999997,     2.903652853333330 ] # b  - [     0.000000003333339,    -6.121866760000002,     2.903652853333330 ] # c  points:  - symbol: S  # 1    coordinates: [  0.095742130000000,  0.784308970000003,  0.759802050000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.784308960000000,  0.759802060000002,  0.095742130000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.595742130000000,  0.259802050000002,  0.284308960000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.759802050000000,  0.095742140000002,  0.784308960000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.259802050000000,  0.284308960000002,  0.595742130000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.284308960000000,  0.595742130000002,  0.259802050000000 ]    mass: 32.065000  - symbol: As # 7    coordinates: [  0.011781910000000,  0.011781900000001,  0.011781910000000 ]    mass: 74.921600  - symbol: As # 8    coordinates: [  0.511781910000000,  0.511781900000003,  0.511781910000000 ]    mass: 74.921600  - symbol: Ag # 9    coordinates: [  0.245657590000000,  0.916590320000003,  0.467217050000000 ]    mass: 107.868200  - symbol: Ag # 10    coordinates: [  0.916590310000000,  0.467217060000003,  0.245657590000000 ]    mass: 107.868200  - symbol: Ag # 11    coordinates: [  0.467217050000000,  0.245657600000003,  0.916590310000000 ]    mass: 107.868200  - symbol: Ag # 12    coordinates: [  0.745657600000000,  0.967217050000000,  0.416590320000000 ]    mass: 107.868200  - symbol: Ag # 13    coordinates: [  0.416590320000000,  0.745657590000000,  0.967217060000000 ]    mass: 107.868200  - symbol: Ag # 14    coordinates: [  0.967217060000000,  0.416590310000000,  0.745657600000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.094309512550203,     0.054449622429825,     0.114797928736789 ] # a*  - [    -0.094309512550203,     0.054449622327123,     0.114797928736789 ] # b*  - [     0.000000000000000,    -0.108899244756948,     0.114797928736789 ] # c*unit_cell:  lattice:  - [    10.603384250000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.301692130000000,     9.182800139999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.710958560000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.215791080000000,  0.120149000000000,  0.879951050000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.904357910000000,  0.784208920000000,  0.879951050000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.882457750000000,  0.428975420000000,  0.713284380000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.879851000000000,  0.095642090000000,  0.879951050000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.546517670000000,  0.117542250000000,  0.713284380000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.571024580000000,  0.453482330000000,  0.713284380000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.882457750000000,  0.453482330000000,  0.213284380000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 8    coordinates: [  0.571024580000000,  0.117542250000000,  0.213284380000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 9    coordinates: [  0.549124420000000,  0.762308750000000,  0.046617710000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 10    coordinates: [  0.546517670000000,  0.428975420000000,  0.213284380000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 11    coordinates: [  0.213184340000000,  0.450875580000000,  0.046617710000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 12    coordinates: [  0.237691250000000,  0.786815660000000,  0.046617710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 13    coordinates: [  0.549124420000000,  0.786815660000000,  0.546617710000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.237691250000000,  0.450875580000000,  0.546617710000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 15    coordinates: [  0.215791080000000,  0.095642090000000,  0.379951050000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 16    coordinates: [  0.213184340000000,  0.762308750000000,  0.546617710000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 17    coordinates: [  0.879851000000000,  0.784208920000000,  0.379951050000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 18    coordinates: [  0.904357910000000,  0.120149000000000,  0.379951050000000 ]    mass: 32.065000    reduced_to: 6  - symbol: As # 19    coordinates: [  0.666666670000000,  0.333333330000000,  0.345115240000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 20    coordinates: [  0.666666670000000,  0.333333330000000,  0.845115240000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 21    coordinates: [  0.333333330000000,  0.666666670000000,  0.678448570000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 22    coordinates: [  0.333333330000000,  0.666666670000000,  0.178448570000000 ]    mass: 74.921600    reduced_to: 20  - symbol: As # 23    coordinates: [  0.000000000000000,  0.000000000000000,  0.011781910000000 ]    mass: 74.921600    reduced_to: 19  - symbol: As # 24    coordinates: [  0.000000000000000,  0.000000000000000,  0.511781910000000 ]    mass: 74.921600    reduced_to: 20  - symbol: Ag # 25    coordinates: [  0.369169270000000,  0.409271270000000,  0.876488320000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 26    coordinates: [  0.040101990000000,  0.630830730000000,  0.876488320000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 27    coordinates: [  0.590728730000000,  0.959898010000000,  0.876488320000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 28    coordinates: [  0.702502610000000,  0.626564670000000,  0.043154990000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 29    coordinates: [  0.373435330000000,  0.075937930000000,  0.043154990000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 30    coordinates: [  0.924062070000000,  0.297497390000000,  0.043154990000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 31    coordinates: [  0.035835940000000,  0.742604600000000,  0.209821660000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 32    coordinates: [  0.706768660000000,  0.964164060000000,  0.209821660000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 33    coordinates: [  0.257395400000000,  0.293231340000000,  0.209821660000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 34    coordinates: [  0.369169270000000,  0.959898010000000,  0.376488320000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 35    coordinates: [  0.040101990000000,  0.409271270000000,  0.376488320000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 36    coordinates: [  0.590728730000000,  0.630830730000000,  0.376488320000000 ]    mass: 107.868200    reduced_to: 30  - symbol: Ag # 37    coordinates: [  0.702502610000000,  0.075937930000000,  0.543154990000000 ]    mass: 107.868200    reduced_to: 25  - symbol: Ag # 38    coordinates: [  0.373435330000000,  0.297497390000000,  0.543154990000000 ]    mass: 107.868200    reduced_to: 26  - symbol: Ag # 39    coordinates: [  0.924062070000000,  0.626564670000000,  0.543154990000000 ]    mass: 107.868200    reduced_to: 27  - symbol: Ag # 40    coordinates: [  0.035835940000000,  0.293231340000000,  0.709821660000000 ]    mass: 107.868200    reduced_to: 28  - symbol: Ag # 41    coordinates: [  0.706768660000000,  0.742604600000000,  0.709821660000000 ]    mass: 107.868200    reduced_to: 29  - symbol: Ag # 42    coordinates: [  0.257395400000000,  0.964164060000000,  0.709821660000000 ]    mass: 107.868200    reduced_to: 30supercell:  lattice:  - [    10.603384250000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -5.301692130000000,     9.182800139999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.421917120000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.215791080000000,  0.120149000000000,  0.439975525000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.215791080000000,  0.120149000000000,  0.939975525000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.904357910000000,  0.784208920000000,  0.439975525000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.904357910000000,  0.784208920000000,  0.939975525000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.882457750000000,  0.428975420000000,  0.356642190000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.882457750000000,  0.428975420000000,  0.856642190000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.879851000000000,  0.095642090000000,  0.439975525000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.879851000000000,  0.095642090000000,  0.939975525000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.546517670000000,  0.117542250000000,  0.356642190000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.546517670000000,  0.117542250000000,  0.856642190000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.571024580000000,  0.453482330000000,  0.356642190000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.571024580000000,  0.453482330000000,  0.856642190000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.882457750000000,  0.453482330000000,  0.106642190000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.882457750000000,  0.453482330000000,  0.606642190000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 15    coordinates: [  0.571024580000000,  0.117542250000000,  0.106642190000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 16    coordinates: [  0.571024580000000,  0.117542250000000,  0.606642190000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 17    coordinates: [  0.549124420000000,  0.762308750000000,  0.023308855000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 18    coordinates: [  0.549124420000000,  0.762308750000000,  0.523308855000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 19    coordinates: [  0.546517670000000,  0.428975420000000,  0.106642190000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 20    coordinates: [  0.546517670000000,  0.428975420000000,  0.606642190000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 21    coordinates: [  0.213184340000000,  0.450875580000000,  0.023308855000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 22    coordinates: [  0.213184340000000,  0.450875580000000,  0.523308855000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 23    coordinates: [  0.237691250000000,  0.786815660000000,  0.023308855000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 24    coordinates: [  0.237691250000000,  0.786815660000000,  0.523308855000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 25    coordinates: [  0.549124420000000,  0.786815660000000,  0.273308855000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.549124420000000,  0.786815660000000,  0.773308855000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.237691250000000,  0.450875580000000,  0.273308855000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.237691250000000,  0.450875580000000,  0.773308855000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 29    coordinates: [  0.215791080000000,  0.095642090000000,  0.189975525000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.215791080000000,  0.095642090000000,  0.689975525000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 31    coordinates: [  0.213184340000000,  0.762308750000000,  0.273308855000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.213184340000000,  0.762308750000000,  0.773308855000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 33    coordinates: [  0.879851000000000,  0.784208920000000,  0.189975525000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.879851000000000,  0.784208920000000,  0.689975525000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 35    coordinates: [  0.904357910000000,  0.120149000000000,  0.189975525000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.904357910000000,  0.120149000000000,  0.689975525000000 ]    mass: 32.065000    reduced_to: 11  - symbol: As # 37    coordinates: [  0.666666670000000,  0.333333330000000,  0.172557620000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.666666670000000,  0.333333330000000,  0.672557620000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 39    coordinates: [  0.666666670000000,  0.333333330000000,  0.422557620000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.922557620000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 41    coordinates: [  0.333333330000000,  0.666666670000000,  0.339224285000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 42    coordinates: [  0.333333330000000,  0.666666670000000,  0.839224285000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 43    coordinates: [  0.333333330000000,  0.666666670000000,  0.089224285000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 44    coordinates: [  0.333333330000000,  0.666666670000000,  0.589224285000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 45    coordinates: [  0.000000000000000,  0.000000000000000,  0.005890955000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.505890955000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 47    coordinates: [  0.000000000000000,  0.000000000000000,  0.255890955000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 48    coordinates: [  0.000000000000000,  0.000000000000000,  0.755890955000000 ]    mass: 74.921600    reduced_to: 39  - symbol: Ag # 49    coordinates: [  0.369169270000000,  0.409271270000000,  0.438244160000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.369169270000000,  0.409271270000000,  0.938244160000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 51    coordinates: [  0.040101990000000,  0.630830730000000,  0.438244160000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 52    coordinates: [  0.040101990000000,  0.630830730000000,  0.938244160000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 53    coordinates: [  0.590728730000000,  0.959898010000000,  0.438244160000000 ]    mass: 107.868200    reduced_to: 53  - symbol: Ag # 54    coordinates: [  0.590728730000000,  0.959898010000000,  0.938244160000000 ]    mass: 107.868200    reduced_to: 53  - symbol: Ag # 55    coordinates: [  0.702502610000000,  0.626564670000000,  0.021577495000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 56    coordinates: [  0.702502610000000,  0.626564670000000,  0.521577495000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 57    coordinates: [  0.373435330000000,  0.075937930000000,  0.021577495000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 58    coordinates: [  0.373435330000000,  0.075937930000000,  0.521577495000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 59    coordinates: [  0.924062070000000,  0.297497390000000,  0.021577495000000 ]    mass: 107.868200    reduced_to: 59  - symbol: Ag # 60    coordinates: [  0.924062070000000,  0.297497390000000,  0.521577495000000 ]    mass: 107.868200    reduced_to: 59  - symbol: Ag # 61    coordinates: [  0.035835940000000,  0.742604600000000,  0.104910830000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 62    coordinates: [  0.035835940000000,  0.742604600000000,  0.604910830000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 63    coordinates: [  0.706768660000000,  0.964164060000000,  0.104910830000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 64    coordinates: [  0.706768660000000,  0.964164060000000,  0.604910830000000 ]    mass: 107.868200    reduced_to: 51  - symbol: Ag # 65    coordinates: [  0.257395400000000,  0.293231340000000,  0.104910830000000 ]    mass: 107.868200    reduced_to: 53  - symbol: Ag # 66    coordinates: [  0.257395400000000,  0.293231340000000,  0.604910830000000 ]    mass: 107.868200    reduced_to: 53  - symbol: Ag # 67    coordinates: [  0.369169270000000,  0.959898010000000,  0.188244160000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 68    coordinates: [  0.369169270000000,  0.959898010000000,  0.688244160000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 69    coordinates: [  0.040101990000000,  0.409271270000000,  0.188244160000000 ]    mass: 107.868200    reduced_to: 57  - 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symbol: Ag # 78    coordinates: [  0.924062070000000,  0.626564670000000,  0.771577495000000 ]    mass: 107.868200    reduced_to: 53  - symbol: Ag # 79    coordinates: [  0.035835940000000,  0.293231340000000,  0.354910830000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 80    coordinates: [  0.035835940000000,  0.293231340000000,  0.854910830000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 81    coordinates: [  0.706768660000000,  0.742604600000000,  0.354910830000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 82    coordinates: [  0.706768660000000,  0.742604600000000,  0.854910830000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 83    coordinates: [  0.257395400000000,  0.964164060000000,  0.354910830000000 ]    mass: 107.868200    reduced_to: 59  - symbol: Ag # 84    coordinates: [  0.257395400000000,  0.964164060000000,  0.854910830000000 ]    mass: 107.868200    reduced_to: 59displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - 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