# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/cacc5840-08e2-4eba-9a5c-f419a136cc8f/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 AgAsS2 / R-3 (148) / materials id 13740](https://mdr.nims.go.jp/datasets/310cc5c7-65b0-44c5-ac62-7f3bd25fb4c9)

## 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-3"  number: 148  Hall_symbol: "-R 3"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:  - [     6.867180206666673,     3.964768373333329,     2.975608673333330 ] # a  - [    -6.867180233333326,     3.964768323333329,     2.975608673333330 ] # b  - [     0.000000026666673,    -7.929536696666670,     2.975608673333330 ] # c  points:  - symbol: S  # 1    coordinates: [  0.067913630000000,  0.141332510000002,  0.347007430000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.347007430000000,  0.067913630000001,  0.141332510000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.141332510000000,  0.347007430000002,  0.067913630000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.932086370000000,  0.858667500000000,  0.652992570000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.652992570000000,  0.932086370000000,  0.858667500000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.858667500000000,  0.652992570000000,  0.932086370000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.250371450000000,  0.852614050000002,  0.388818850000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.388818850000000,  0.250371440000003,  0.852614060000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.147385950000000,  0.611181160000003,  0.749628550000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.749628550000000,  0.147385960000002,  0.611181150000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.611181150000000,  0.749628560000002,  0.147385950000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.852614060000000,  0.388818840000003,  0.250371450000000 ]    mass: 32.065000  - symbol: As # 13    coordinates: [  0.361431700000000,  0.149818500000002,  0.432692050000000 ]    mass: 74.921600  - symbol: As # 14    coordinates: [  0.850181520000000,  0.567307940000000,  0.638568300000000 ]    mass: 74.921600  - symbol: As # 15    coordinates: [  0.638568300000000,  0.850181510000000,  0.567307950000000 ]    mass: 74.921600  - symbol: As # 16    coordinates: [  0.432692050000000,  0.361431710000002,  0.149818490000000 ]    mass: 74.921600  - symbol: As # 17    coordinates: [  0.149818490000000,  0.432692060000002,  0.361431700000000 ]    mass: 74.921600  - symbol: As # 18    coordinates: [  0.567307950000000,  0.638568290000000,  0.850181520000000 ]    mass: 74.921600  - symbol: Ag # 19    coordinates: [  0.741029780000000,  0.322931080000003,  0.910374080000000 ]    mass: 107.868200  - symbol: Ag # 20    coordinates: [  0.910374080000000,  0.741029770000003,  0.322931090000000 ]    mass: 107.868200  - symbol: Ag # 21    coordinates: [  0.322931090000000,  0.910374070000003,  0.741029780000000 ]    mass: 107.868200  - symbol: Ag # 22    coordinates: [  0.258970230000000,  0.677068920000002,  0.089625920000000 ]    mass: 107.868200  - symbol: Ag # 23    coordinates: [  0.089625920000000,  0.258970240000002,  0.677068910000000 ]    mass: 107.868200  - symbol: Ag # 24    coordinates: [  0.677068910000000,  0.089625930000002,  0.258970230000000 ]    mass: 107.868200  reciprocal_lattice: # without 2pi  - [     0.072810088410506,     0.042036924479467,     0.112021898686001 ] # a*  - [    -0.072810088716577,     0.042036923989753,     0.112021898686002 ] # b*  - [     0.000000000306071,    -0.084073848469219,     0.112021898686001 ] # c*unit_cell:  lattice:  - [    13.734360440000000,     0.000000050000000,     0.000000000000000 ] # a  - [    -6.867180260000000,    11.894305019999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.926826020000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.549162440000000,  0.171743760000000,  0.518751190000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.828256240000000,  0.377418680000000,  0.518751190000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.622581320000000,  0.450837560000000,  0.518751190000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.784170890000000,  0.494922910000000,  0.147915480000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.505077090000000,  0.289247980000000,  0.147915480000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.710752020000000,  0.215829110000000,  0.147915480000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.419770000000000,  0.441782600000000,  0.830601450000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.558217400000000,  0.977987390000000,  0.830601450000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.311320730000000,  0.086436670000000,  0.836065220000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.913563330000000,  0.224884070000000,  0.836065220000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 11    coordinates: [  0.775115930000000,  0.688679270000000,  0.836065220000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.022012610000000,  0.580230000000000,  0.830601450000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 13    coordinates: [  0.215829110000000,  0.505077090000000,  0.852084520000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 14    coordinates: [  0.494922910000000,  0.710752020000000,  0.852084520000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 15    coordinates: [  0.289247980000000,  0.784170890000000,  0.852084520000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 16    coordinates: [  0.450837560000000,  0.828256240000000,  0.481248810000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 17    coordinates: [  0.171743760000000,  0.622581320000000,  0.481248810000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 18    coordinates: [  0.377418680000000,  0.549162440000000,  0.481248810000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 19    coordinates: [  0.086436670000000,  0.775115930000000,  0.163934780000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 20    coordinates: [  0.224884070000000,  0.311320730000000,  0.163934780000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 21    coordinates: [  0.977987390000000,  0.419770000000000,  0.169398550000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 22    coordinates: [  0.580230000000000,  0.558217400000000,  0.169398550000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 23    coordinates: [  0.441782600000000,  0.022012610000000,  0.169398550000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 24    coordinates: [  0.688679270000000,  0.913563330000000,  0.163934780000000 ]    mass: 32.065000    reduced_to: 12  - symbol: S  # 25    coordinates: [  0.882495770000000,  0.838410420000000,  0.185417850000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.161589580000000,  0.044085350000000,  0.185417850000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.955914650000000,  0.117504230000000,  0.185417850000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.117504230000000,  0.161589580000000,  0.814582150000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.838410420000000,  0.955914650000000,  0.814582150000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.044085350000000,  0.882495770000000,  0.814582150000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.753103330000000,  0.108449260000000,  0.497268110000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.891550740000000,  0.644654060000000,  0.497268110000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 33    coordinates: [  0.644654060000000,  0.753103330000000,  0.502731890000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 34    coordinates: [  0.246896670000000,  0.891550740000000,  0.502731890000000 ]    mass: 32.065000    reduced_to: 10  - symbol: S  # 35    coordinates: [  0.108449260000000,  0.355345940000000,  0.502731890000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 36    coordinates: [  0.355345940000000,  0.246896670000000,  0.497268110000000 ]    mass: 32.065000    reduced_to: 12  - symbol: As # 37    coordinates: [  0.713450950000000,  0.215288700000000,  0.647980750000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 38    coordinates: [  0.831495600000000,  0.380117620000000,  0.018685920000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 39    coordinates: [  0.619882380000000,  0.451377970000000,  0.018685920000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 40    coordinates: [  0.784711300000000,  0.498162260000000,  0.647980750000000 ]    mass: 74.921600    reduced_to: 40  - symbol: As # 41    coordinates: [  0.501837740000000,  0.286549050000000,  0.647980750000000 ]    mass: 74.921600    reduced_to: 41  - symbol: As # 42    coordinates: [  0.548622030000000,  0.168504400000000,  0.018685920000000 ]    mass: 74.921600    reduced_to: 42  - symbol: As # 43    coordinates: [  0.380117620000000,  0.548622030000000,  0.981314080000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 44    coordinates: [  0.498162260000000,  0.713450950000000,  0.352019250000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 45    coordinates: [  0.286549050000000,  0.784711300000000,  0.352019250000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 46    coordinates: [  0.451377970000000,  0.831495600000000,  0.981314080000000 ]    mass: 74.921600    reduced_to: 40  - symbol: As # 47    coordinates: [  0.168504400000000,  0.619882380000000,  0.981314080000000 ]    mass: 74.921600    reduced_to: 41  - symbol: As # 48    coordinates: [  0.215288700000000,  0.501837740000000,  0.352019250000000 ]    mass: 74.921600    reduced_to: 42  - symbol: As # 49    coordinates: [  0.046784280000000,  0.881955360000000,  0.314647420000000 ]    mass: 74.921600    reduced_to: 37  - symbol: As # 50    coordinates: [  0.164828930000000,  0.046784280000000,  0.685352580000000 ]    mass: 74.921600    reduced_to: 38  - symbol: As # 51    coordinates: [  0.953215720000000,  0.118044640000000,  0.685352580000000 ]    mass: 74.921600    reduced_to: 39  - symbol: As # 52    coordinates: [  0.118044640000000,  0.164828930000000,  0.314647420000000 ]    mass: 74.921600    reduced_to: 40  - symbol: As # 53    coordinates: [  0.835171070000000,  0.953215720000000,  0.314647420000000 ]    mass: 74.921600    reduced_to: 41  - symbol: As # 54    coordinates: [  0.881955360000000,  0.835171070000000,  0.685352580000000 ]    mass: 74.921600    reduced_to: 42  - symbol: Ag # 55    coordinates: [  0.749584800000000,  0.081070900000000,  0.991444980000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 56    coordinates: [  0.918929100000000,  0.668513890000000,  0.991444980000000 ]    mass: 107.868200    reduced_to: 56  - symbol: Ag # 57    coordinates: [  0.331486110000000,  0.250415200000000,  0.991444980000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 58    coordinates: [  0.583748540000000,  0.585595770000000,  0.675221690000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 59    coordinates: [  0.414404230000000,  0.998152780000000,  0.675221690000000 ]    mass: 107.868200    reduced_to: 59  - symbol: Ag # 60    coordinates: [  0.001847220000000,  0.416251460000000,  0.675221690000000 ]    mass: 107.868200    reduced_to: 60  - symbol: Ag # 61    coordinates: [  0.416251460000000,  0.414404230000000,  0.324778310000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 62    coordinates: [  0.585595770000000,  0.001847220000000,  0.324778310000000 ]    mass: 107.868200    reduced_to: 56  - symbol: Ag # 63    coordinates: [  0.998152780000000,  0.583748540000000,  0.324778310000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 64    coordinates: [  0.250415200000000,  0.918929100000000,  0.008555020000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 65    coordinates: [  0.081070900000000,  0.331486110000000,  0.008555020000000 ]    mass: 107.868200    reduced_to: 59  - symbol: Ag # 66    coordinates: [  0.668513890000000,  0.749584800000000,  0.008555020000000 ]    mass: 107.868200    reduced_to: 60  - symbol: Ag # 67    coordinates: [  0.082918130000000,  0.747737570000000,  0.658111650000000 ]    mass: 107.868200    reduced_to: 55  - symbol: Ag # 68    coordinates: [  0.252262430000000,  0.335180550000000,  0.658111650000000 ]    mass: 107.868200    reduced_to: 56  - symbol: Ag # 69    coordinates: [  0.664819450000000,  0.917081870000000,  0.658111650000000 ]    mass: 107.868200    reduced_to: 57  - symbol: Ag # 70    coordinates: [  0.917081870000000,  0.252262430000000,  0.341888350000000 ]    mass: 107.868200    reduced_to: 58  - symbol: Ag # 71    coordinates: [  0.747737570000000,  0.664819450000000,  0.341888350000000 ]    mass: 107.868200    reduced_to: 59  - symbol: Ag # 72    coordinates: [  0.335180550000000,  0.082918130000000,  0.341888350000000 ]    mass: 107.868200    reduced_to: 60supercell:  lattice:  - [    13.734360440000000,     0.000000050000000,     0.000000000000000 ] # a  - [    -6.867180260000000,    11.894305019999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    17.853652040000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.549162440000000,  0.171743760000000,  0.259375595000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.549162440000000,  0.171743760000000,  0.759375595000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.828256240000000,  0.377418680000000,  0.259375595000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.828256240000000,  0.377418680000000,  0.759375595000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.622581320000000,  0.450837560000000,  0.259375595000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.622581320000000,  0.450837560000000,  0.759375595000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.784170890000000,  0.494922910000000,  0.073957740000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.784170890000000,  0.494922910000000,  0.573957740000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.505077090000000,  0.289247980000000,  0.073957740000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.505077090000000,  0.289247980000000,  0.573957740000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.710752020000000,  0.215829110000000,  0.073957740000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.710752020000000,  0.215829110000000,  0.573957740000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.419770000000000,  0.441782600000000,  0.415300725000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.419770000000000,  0.441782600000000,  0.915300725000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.558217400000000,  0.977987390000000,  0.415300725000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.558217400000000,  0.977987390000000,  0.915300725000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.311320730000000,  0.086436670000000,  0.418032610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 18    coordinates: [  0.311320730000000,  0.086436670000000,  0.918032610000000 ]    mass: 32.065000    reduced_to: 17  - symbol: S  # 19    coordinates: [  0.913563330000000,  0.224884070000000,  0.418032610000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 20    coordinates: [  0.913563330000000,  0.224884070000000,  0.918032610000000 ]    mass: 32.065000    reduced_to: 19  - symbol: S  # 21    coordinates: [  0.775115930000000,  0.688679270000000,  0.418032610000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 22    coordinates: [  0.775115930000000,  0.688679270000000,  0.918032610000000 ]    mass: 32.065000    reduced_to: 21  - symbol: S  # 23    coordinates: [  0.022012610000000,  0.580230000000000,  0.415300725000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 24    coordinates: [  0.022012610000000,  0.580230000000000,  0.915300725000000 ]    mass: 32.065000    reduced_to: 23  - symbol: S  # 25    coordinates: [  0.215829110000000,  0.505077090000000,  0.426042260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.215829110000000,  0.505077090000000,  0.926042260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 27    coordinates: [  0.494922910000000,  0.710752020000000,  0.426042260000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.494922910000000,  0.710752020000000,  0.926042260000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 29    coordinates: [  0.289247980000000,  0.784170890000000,  0.426042260000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.289247980000000,  0.784170890000000,  0.926042260000000 ]    mass: 32.065000    reduced_to: 5  - 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