# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/81d641f6-a2c7-497d-bce5-625039a40838/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 Zn(InS2)2 / Fd-3m (227) / materials id 22052](https://mdr.nims.go.jp/datasets/56f79810-7c0b-4966-8f24-e0461e6ad79e)

## 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,     5.287994570000000,     5.287994570000000 ] # a  - [     5.287994570000000,     0.000000000000000,     5.287994570000000 ] # b  - [     5.287994570000000,     5.287994570000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.371160740000000,  0.886517780000000,  0.371160740000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.878839260000000,  0.878839260000000,  0.363482220000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.363482220000000,  0.878839260000000,  0.878839260000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.878839260000000,  0.878839260000000,  0.878839260000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.886517780000000,  0.371160740000000,  0.371160740000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.371160740000000,  0.371160740000000,  0.371160740000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.878839260000000,  0.363482220000000,  0.878839260000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.371160740000000,  0.371160740000000,  0.886517780000000 ]    mass: 32.065000  - symbol: Zn # 9    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000  - symbol: Zn # 10    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000  - symbol: In # 11    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000  - symbol: In # 12    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000  reciprocal_lattice: # without 2pi  - [    -0.094553803598176,     0.094553803598176,     0.094553803598176 ] # a*  - [     0.094553803598176,    -0.094553803598176,     0.094553803598176 ] # b*  - [     0.094553803598176,     0.094553803598176,    -0.094553803598176 ] # c*unit_cell:  lattice:  - [    10.575989140000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.575989140000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.575989140000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.128839260000000,  0.371160740000000,  0.128839260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.121160740000000,  0.621160740000000,  0.378839260000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.878839260000000,  0.621160740000000,  0.621160740000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.878839260000000,  0.378839260000000,  0.378839260000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.871160740000000,  0.628839260000000,  0.128839260000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.871160740000000,  0.871160740000000,  0.371160740000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.621160740000000,  0.878839260000000,  0.621160740000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.628839260000000,  0.628839260000000,  0.371160740000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.128839260000000,  0.871160740000000,  0.628839260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.121160740000000,  0.121160740000000,  0.878839260000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.878839260000000,  0.121160740000000,  0.121160740000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.878839260000000,  0.878839260000000,  0.878839260000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.871160740000000,  0.128839260000000,  0.628839260000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.871160740000000,  0.371160740000000,  0.871160740000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.621160740000000,  0.378839260000000,  0.121160740000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.628839260000000,  0.128839260000000,  0.871160740000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.628839260000000,  0.371160740000000,  0.628839260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.621160740000000,  0.621160740000000,  0.878839260000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.378839260000000,  0.621160740000000,  0.121160740000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.378839260000000,  0.378839260000000,  0.878839260000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.371160740000000,  0.628839260000000,  0.628839260000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.371160740000000,  0.871160740000000,  0.871160740000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.121160740000000,  0.878839260000000,  0.121160740000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.128839260000000,  0.628839260000000,  0.871160740000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.628839260000000,  0.871160740000000,  0.128839260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.621160740000000,  0.121160740000000,  0.378839260000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.378839260000000,  0.121160740000000,  0.621160740000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.378839260000000,  0.878839260000000,  0.378839260000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.371160740000000,  0.128839260000000,  0.128839260000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.371160740000000,  0.371160740000000,  0.371160740000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.121160740000000,  0.378839260000000,  0.621160740000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.128839260000000,  0.128839260000000,  0.371160740000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Zn # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: In # 41    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 48    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 50    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 51    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 52    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 53    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 54    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 55    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 56    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 44supercell:  lattice:  - [    10.575989140000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.575989140000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.575989140000001 ] # c  points:  - symbol: S  # 1    coordinates: [  0.128839260000000,  0.371160740000000,  0.128839260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.121160740000000,  0.621160740000000,  0.378839260000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.878839260000000,  0.621160740000000,  0.621160740000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.878839260000000,  0.378839260000000,  0.378839260000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.871160740000000,  0.628839260000000,  0.128839260000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.871160740000000,  0.871160740000000,  0.371160740000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.621160740000000,  0.878839260000000,  0.621160740000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.628839260000000,  0.628839260000000,  0.371160740000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.128839260000000,  0.871160740000000,  0.628839260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.121160740000000,  0.121160740000000,  0.878839260000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.878839260000000,  0.121160740000000,  0.121160740000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.878839260000000,  0.878839260000000,  0.878839260000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.871160740000000,  0.128839260000000,  0.628839260000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.871160740000000,  0.371160740000000,  0.871160740000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.621160740000000,  0.378839260000000,  0.121160740000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.628839260000000,  0.128839260000000,  0.871160740000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.628839260000000,  0.371160740000000,  0.628839260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.621160740000000,  0.621160740000000,  0.878839260000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.378839260000000,  0.621160740000000,  0.121160740000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.378839260000000,  0.378839260000000,  0.878839260000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.371160740000000,  0.628839260000000,  0.628839260000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.371160740000000,  0.871160740000000,  0.871160740000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.121160740000000,  0.878839260000000,  0.121160740000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.128839260000000,  0.628839260000000,  0.871160740000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.628839260000000,  0.871160740000000,  0.128839260000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.621160740000000,  0.121160740000000,  0.378839260000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.378839260000000,  0.121160740000000,  0.621160740000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.378839260000000,  0.878839260000000,  0.378839260000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.371160740000000,  0.128839260000000,  0.128839260000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.371160740000000,  0.371160740000000,  0.371160740000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.121160740000000,  0.378839260000000,  0.621160740000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.128839260000000,  0.128839260000000,  0.371160740000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Zn # 33    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 35    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 36    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 37    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: Zn # 39    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 65.380000    reduced_to: 33  - symbol: Zn # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 65.380000    reduced_to: 34  - symbol: In # 41    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 42    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 43    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 44    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 45    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 47    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 48    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 49    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 50    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 51    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 43  - symbol: In # 52    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 44  - symbol: In # 53    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 41  - symbol: In # 54    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 42  - symbol: In # 55    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 43  - 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