# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f5c6ad39-b1ab-47ce-bf57-b1695a7aa178/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 Rb2TaAgS4 / Fddd (70) / materials id 15217](https://mdr.nims.go.jp/datasets/1e0a9b62-374b-4600-a970-529432d70b0f)

## 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:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     6.766862655000000,    11.702269160000000 ] # a  - [     2.929752385000000,     0.000000000000000,    11.702269160000000 ] # b  - [     2.929752385000000,     6.766862655000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.238139380000000,  0.875213680000000,  0.561344800000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.325302140000000,  0.561344800000000,  0.875213680000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.561344800000000,  0.325302140000000,  0.238139380000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.875213680000000,  0.238139380000000,  0.325302140000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.011860620000000,  0.374786320000000,  0.688655200000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.374786320000000,  0.011860620000000,  0.924697860000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.688655200000000,  0.924697860000000,  0.011860620000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.924697860000000,  0.688655200000000,  0.374786320000000 ]    mass: 32.065000  - symbol: Rb # 9    coordinates: [  0.930120230000000,  0.930120230000000,  0.569879770000000 ]    mass: 85.467800  - symbol: Rb # 10    coordinates: [  0.319879770000000,  0.319879770000000,  0.680120230000000 ]    mass: 85.467800  - symbol: Rb # 11    coordinates: [  0.569879770000000,  0.569879770000000,  0.930120230000000 ]    mass: 85.467800  - symbol: Rb # 12    coordinates: [  0.680120230000000,  0.680120230000000,  0.319879770000000 ]    mass: 85.467800  - symbol: Ag # 13    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200  - symbol: Ag # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200  - symbol: Ta # 15    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880  - symbol: Ta # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 180.947880  reciprocal_lattice: # without 2pi  - [    -0.170662886925169,     0.073889485495993,     0.042726756081553 ] # a*  - [     0.170662886925169,    -0.073889485495993,     0.042726756081553 ] # b*  - [     0.170662886925169,     0.073889485495993,    -0.042726756081553 ] # c*unit_cell:  lattice:  - [     5.859504770000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.533725309999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.404538320000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.718279240000000,  0.399742090000000,  0.556676530000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.718279240000000,  0.600257910000000,  0.443323470000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.281720760000000,  0.399742090000000,  0.443323470000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.281720760000000,  0.600257910000000,  0.556676530000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.531720760000000,  0.350257910000000,  0.193323470000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.968279240000000,  0.149742090000000,  0.193323470000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.968279240000000,  0.350257910000000,  0.306676530000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.531720760000000,  0.149742090000000,  0.306676530000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.718279240000000,  0.899742090000000,  0.056676530000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.718279240000000,  0.100257910000000,  0.943323470000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.281720760000000,  0.899742090000000,  0.943323470000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.281720760000000,  0.100257910000000,  0.056676530000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.531720760000000,  0.850257910000000,  0.693323470000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.968279240000000,  0.649742090000000,  0.693323470000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.968279240000000,  0.850257910000000,  0.806676530000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.531720760000000,  0.649742090000000,  0.806676530000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.218279240000000,  0.399742090000000,  0.056676530000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.218279240000000,  0.600257910000000,  0.943323470000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.781720760000000,  0.399742090000000,  0.943323470000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.781720760000000,  0.600257910000000,  0.056676530000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.031720760000000,  0.350257910000000,  0.693323470000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.468279240000000,  0.149742090000000,  0.693323470000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.468279240000000,  0.350257910000000,  0.806676530000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.031720760000000,  0.149742090000000,  0.806676530000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.218279240000000,  0.899742090000000,  0.556676530000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.218279240000000,  0.100257910000000,  0.443323470000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.781720760000000,  0.899742090000000,  0.443323470000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.781720760000000,  0.100257910000000,  0.556676530000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.031720760000000,  0.850257910000000,  0.193323470000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.468279240000000,  0.649742090000000,  0.193323470000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.468279240000000,  0.850257910000000,  0.306676530000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.031720760000000,  0.649742090000000,  0.306676530000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Rb # 33    coordinates: [  0.750000000000000,  0.250000000000000,  0.430120230000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 34    coordinates: [  0.500000000000000,  0.500000000000000,  0.319879770000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 35    coordinates: [  0.250000000000000,  0.250000000000000,  0.569879770000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 36    coordinates: [  0.000000000000000,  0.500000000000000,  0.180120230000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 37    coordinates: [  0.750000000000000,  0.750000000000000,  0.930120230000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.819879770000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 39    coordinates: [  0.250000000000000,  0.750000000000000,  0.069879770000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.680120230000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 41    coordinates: [  0.250000000000000,  0.250000000000000,  0.930120230000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 42    coordinates: [  0.000000000000000,  0.500000000000000,  0.819879770000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 43    coordinates: [  0.750000000000000,  0.250000000000000,  0.069879770000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.680120230000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Rb # 45    coordinates: [  0.250000000000000,  0.750000000000000,  0.430120230000000 ]    mass: 85.467800    reduced_to: 33  - symbol: Rb # 46    coordinates: [  0.000000000000000,  0.000000000000000,  0.319879770000000 ]    mass: 85.467800    reduced_to: 34  - symbol: Rb # 47    coordinates: [  0.750000000000000,  0.750000000000000,  0.569879770000000 ]    mass: 85.467800    reduced_to: 35  - symbol: Rb # 48    coordinates: [  0.500000000000000,  0.000000000000000,  0.180120230000000 ]    mass: 85.467800    reduced_to: 36  - symbol: Ag # 49    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 50    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 51    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 52    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 53    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 54    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ag # 55    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 107.868200    reduced_to: 49  - symbol: Ag # 56    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 107.868200    reduced_to: 50  - symbol: Ta # 57    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 59    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 61    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 62    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 180.947880    reduced_to: 58  - symbol: Ta # 63    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 180.947880    reduced_to: 57  - symbol: Ta # 64    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 180.947880    reduced_to: 58supercell:  lattice:  - [    11.719009540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    13.533725309999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    23.404538320000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.359139620000000,  0.399742090000000,  0.556676530000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.859139620000000,  0.399742090000000,  0.556676530000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 3    coordinates: [  0.359139620000000,  0.600257910000000,  0.443323470000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.859139620000000,  0.600257910000000,  0.443323470000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 5    coordinates: [  0.140860380000000,  0.399742090000000,  0.443323470000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.640860380000000,  0.399742090000000,  0.443323470000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 7    coordinates: [  0.140860380000000,  0.600257910000000,  0.556676530000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.640860380000000,  0.600257910000000,  0.556676530000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 9    coordinates: [  0.265860380000000,  0.350257910000000,  0.193323470000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 10    coordinates: [  0.765860380000000,  0.350257910000000,  0.193323470000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 11    coordinates: [  0.484139620000000,  0.149742090000000,  0.193323470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 12    coordinates: [  0.984139620000000,  0.149742090000000,  0.193323470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 13    coordinates: [  0.484139620000000,  0.350257910000000,  0.306676530000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 14    coordinates: [  0.984139620000000,  0.350257910000000,  0.306676530000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 15    coordinates: [  0.265860380000000,  0.149742090000000,  0.306676530000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 16    coordinates: [  0.765860380000000,  0.149742090000000,  0.306676530000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 17    coordinates: [  0.359139620000000,  0.899742090000000,  0.056676530000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.859139620000000,  0.899742090000000,  0.056676530000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 19    coordinates: [  0.359139620000000,  0.100257910000000,  0.943323470000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.859139620000000,  0.100257910000000,  0.943323470000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 21    coordinates: [  0.140860380000000,  0.899742090000000,  0.943323470000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.640860380000000,  0.899742090000000,  0.943323470000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 23    coordinates: [  0.140860380000000,  0.100257910000000,  0.056676530000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.640860380000000,  0.100257910000000,  0.056676530000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 25    coordinates: [  0.265860380000000,  0.850257910000000,  0.693323470000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 26    coordinates: [  0.765860380000000,  0.850257910000000,  0.693323470000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 27    coordinates: [  0.484139620000000,  0.649742090000000,  0.693323470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 28    coordinates: [  0.984139620000000,  0.649742090000000,  0.693323470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 29    coordinates: [  0.484139620000000,  0.850257910000000,  0.806676530000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 30    coordinates: [  0.984139620000000,  0.850257910000000,  0.806676530000000 ]    mass: 32.065000    reduced_to: 13  - symbol: S  # 31    coordinates: [  0.265860380000000,  0.649742090000000,  0.806676530000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 32    coordinates: [  0.765860380000000,  0.649742090000000,  0.806676530000000 ]    mass: 32.065000    reduced_to: 15  - symbol: S  # 33    coordinates: [  0.109139620000000,  0.399742090000000,  0.056676530000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 34    coordinates: [  0.609139620000000,  0.399742090000000,  0.056676530000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 35    coordinates: [  0.109139620000000,  0.600257910000000,  0.943323470000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 36    coordinates: [  0.609139620000000,  0.600257910000000,  0.943323470000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 37    coordinates: [  0.390860380000000,  0.399742090000000,  0.943323470000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 38    coordinates: [  0.890860380000000,  0.399742090000000,  0.943323470000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 39    coordinates: [  0.390860380000000,  0.600257910000000,  0.056676530000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 40    coordinates: [  0.890860380000000,  0.600257910000000,  0.056676530000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 41    coordinates: [  0.015860380000000,  0.350257910000000,  0.693323470000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 42    coordinates: [  0.515860380000000,  0.350257910000000,  0.693323470000000 ]    mass: 32.065000    reduced_to: 9  - symbol: S  # 43    coordinates: [  0.234139620000000,  0.149742090000000,  0.693323470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 44    coordinates: [  0.734139620000000,  0.149742090000000,  0.693323470000000 ]    mass: 32.065000    reduced_to: 11  - symbol: S  # 45    coordinates: [  0.234139620000000,  0.350257910000000,  0.806676530000000 ]    mass: 32.065000    reduced_to: 13  - 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