# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/86f593a3-389e-4bc7-a43f-d390e2a22d12/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 Cd(InS2)2 / Fd-3m (227) / materials id 559200](https://mdr.nims.go.jp/datasets/df9addd6-15dd-4007-8914-1d75885b73c8)

## 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,     5.421934340000000,     5.421934340000000 ] # a  - [     5.421934340000000,     0.000000000000000,     5.421934340000000 ] # b  - [     5.421934340000000,     5.421934340000000,     0.000000000000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  - symbol: In # 3    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 4    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: In # 5    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000  - symbol: In # 6    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000  - symbol: S  # 7    coordinates: [  0.365643230000000,  0.365643230000000,  0.365643230000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.365643230000000,  0.903070310000000,  0.365643230000000 ]    mass: 32.065000  - symbol: S  # 9    coordinates: [  0.365643230000000,  0.365643230000000,  0.903070310000000 ]    mass: 32.065000  - symbol: S  # 10    coordinates: [  0.346929690000000,  0.884356770000000,  0.884356770000000 ]    mass: 32.065000  - symbol: S  # 11    coordinates: [  0.903070310000000,  0.365643230000000,  0.365643230000000 ]    mass: 32.065000  - symbol: S  # 12    coordinates: [  0.884356770000000,  0.346929690000000,  0.884356770000000 ]    mass: 32.065000  - symbol: S  # 13    coordinates: [  0.884356770000000,  0.884356770000000,  0.346929690000000 ]    mass: 32.065000  - symbol: S  # 14    coordinates: [  0.884356770000000,  0.884356770000000,  0.884356770000000 ]    mass: 32.065000  reciprocal_lattice: # without 2pi  - [    -0.092218010887974,     0.092218010887974,     0.092218010887974 ] # a*  - [     0.092218010887974,    -0.092218010887974,     0.092218010887974 ] # b*  - [     0.092218010887974,     0.092218010887974,    -0.092218010887974 ] # c*unit_cell:  lattice:  - [    10.843868680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.843868680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.843868680000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: In # 9    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 11    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 12  - symbol: In # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 14    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 15    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 16    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 12  - symbol: In # 17    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 18    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 19    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 20    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 12  - symbol: In # 21    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 22    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 23    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 24    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 12  - symbol: S  # 25    coordinates: [  0.865643230000000,  0.865643230000000,  0.365643230000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.634356770000000,  0.865643230000000,  0.134356770000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.634356770000000,  0.634356770000000,  0.365643230000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.884356770000000,  0.615643230000000,  0.615643230000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.865643230000000,  0.634356770000000,  0.134356770000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.115643230000000,  0.384356770000000,  0.615643230000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.115643230000000,  0.615643230000000,  0.384356770000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.884356770000000,  0.384356770000000,  0.384356770000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.865643230000000,  0.365643230000000,  0.865643230000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 34    coordinates: [  0.634356770000000,  0.365643230000000,  0.634356770000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 35    coordinates: [  0.634356770000000,  0.134356770000000,  0.865643230000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 36    coordinates: [  0.884356770000000,  0.115643230000000,  0.115643230000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 37    coordinates: [  0.865643230000000,  0.134356770000000,  0.634356770000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 38    coordinates: [  0.115643230000000,  0.884356770000000,  0.115643230000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 39    coordinates: [  0.115643230000000,  0.115643230000000,  0.884356770000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 40    coordinates: [  0.884356770000000,  0.884356770000000,  0.884356770000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 41    coordinates: [  0.365643230000000,  0.865643230000000,  0.865643230000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 42    coordinates: [  0.134356770000000,  0.865643230000000,  0.634356770000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 43    coordinates: [  0.134356770000000,  0.634356770000000,  0.865643230000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 44    coordinates: [  0.384356770000000,  0.615643230000000,  0.115643230000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 45    coordinates: [  0.365643230000000,  0.634356770000000,  0.634356770000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 46    coordinates: [  0.615643230000000,  0.384356770000000,  0.115643230000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 47    coordinates: [  0.615643230000000,  0.615643230000000,  0.884356770000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 48    coordinates: [  0.384356770000000,  0.384356770000000,  0.884356770000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 49    coordinates: [  0.365643230000000,  0.365643230000000,  0.365643230000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 50    coordinates: [  0.134356770000000,  0.365643230000000,  0.134356770000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 51    coordinates: [  0.134356770000000,  0.134356770000000,  0.365643230000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 52    coordinates: [  0.384356770000000,  0.115643230000000,  0.615643230000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 53    coordinates: [  0.365643230000000,  0.134356770000000,  0.134356770000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 54    coordinates: [  0.615643230000000,  0.884356770000000,  0.615643230000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 55    coordinates: [  0.615643230000000,  0.115643230000000,  0.384356770000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 56    coordinates: [  0.384356770000000,  0.884356770000000,  0.384356770000000 ]    mass: 32.065000    reduced_to: 32supercell:  lattice:  - [    10.843868680000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.843868680000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.843868680000000 ] # c  points:  - symbol: Cd # 1    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 5    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: Cd # 7    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 1  - symbol: Cd # 8    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 2  - symbol: In # 9    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 10    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 11    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 12    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 12  - symbol: In # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 14    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 15    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 16    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 12  - symbol: In # 17    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 18    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 19    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 20    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 12  - symbol: In # 21    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 9  - symbol: In # 22    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 114.818000    reduced_to: 10  - symbol: In # 23    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 114.818000    reduced_to: 11  - symbol: In # 24    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 114.818000    reduced_to: 12  - symbol: S  # 25    coordinates: [  0.865643230000000,  0.865643230000000,  0.365643230000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 26    coordinates: [  0.634356770000000,  0.865643230000000,  0.134356770000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 27    coordinates: [  0.634356770000000,  0.634356770000000,  0.365643230000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 28    coordinates: [  0.884356770000000,  0.615643230000000,  0.615643230000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 29    coordinates: [  0.865643230000000,  0.634356770000000,  0.134356770000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 30    coordinates: [  0.115643230000000,  0.384356770000000,  0.615643230000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 31    coordinates: [  0.115643230000000,  0.615643230000000,  0.384356770000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 32    coordinates: [  0.884356770000000,  0.384356770000000,  0.384356770000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 33    coordinates: [  0.865643230000000,  0.365643230000000,  0.865643230000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 34    coordinates: [  0.634356770000000,  0.365643230000000,  0.634356770000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 35    coordinates: [  0.634356770000000,  0.134356770000000,  0.865643230000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 36    coordinates: [  0.884356770000000,  0.115643230000000,  0.115643230000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 37    coordinates: [  0.865643230000000,  0.134356770000000,  0.634356770000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 38    coordinates: [  0.115643230000000,  0.884356770000000,  0.115643230000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 39    coordinates: [  0.115643230000000,  0.115643230000000,  0.884356770000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 40    coordinates: [  0.884356770000000,  0.884356770000000,  0.884356770000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 41    coordinates: [  0.365643230000000,  0.865643230000000,  0.865643230000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 42    coordinates: [  0.134356770000000,  0.865643230000000,  0.634356770000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 43    coordinates: [  0.134356770000000,  0.634356770000000,  0.865643230000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 44    coordinates: [  0.384356770000000,  0.615643230000000,  0.115643230000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 45    coordinates: [  0.365643230000000,  0.634356770000000,  0.634356770000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 46    coordinates: [  0.615643230000000,  0.384356770000000,  0.115643230000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 47    coordinates: [  0.615643230000000,  0.615643230000000,  0.884356770000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 48    coordinates: [  0.384356770000000,  0.384356770000000,  0.884356770000000 ]    mass: 32.065000    reduced_to: 32  - symbol: S  # 49    coordinates: [  0.365643230000000,  0.365643230000000,  0.365643230000000 ]    mass: 32.065000    reduced_to: 25  - symbol: S  # 50    coordinates: [  0.134356770000000,  0.365643230000000,  0.134356770000000 ]    mass: 32.065000    reduced_to: 26  - symbol: S  # 51    coordinates: [  0.134356770000000,  0.134356770000000,  0.365643230000000 ]    mass: 32.065000    reduced_to: 27  - symbol: S  # 52    coordinates: [  0.384356770000000,  0.115643230000000,  0.615643230000000 ]    mass: 32.065000    reduced_to: 28  - symbol: S  # 53    coordinates: [  0.365643230000000,  0.134356770000000,  0.134356770000000 ]    mass: 32.065000    reduced_to: 29  - symbol: S  # 54    coordinates: [  0.615643230000000,  0.884356770000000,  0.615643230000000 ]    mass: 32.065000    reduced_to: 30  - symbol: S  # 55    coordinates: [  0.615643230000000,  0.115643230000000,  0.384356770000000 ]    mass: 32.065000    reduced_to: 31  - symbol: S  # 56    coordinates: [  0.384356770000000,  0.884356770000000,  0.384356770000000 ]    mass: 32.065000    reduced_to: 32displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0549748900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000521000000000, -0.0003614100000000,  0.0003614100000000 ]  - [  -0.0026027300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000521000000000,  0.0003614100000000, -0.0003614100000000 ]  - [   0.0009967200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000519600000000,  0.0003579600000000,  0.0003579600000000 ]  - [   0.0009967200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000519600000000, -0.0003579600000000, -0.0003579600000000 ]  - [  -0.0007627900000000, -0.0011559900000000, -0.0047013500000000 ]  - [   0.0008866400000000, -0.0002809600000000, -0.0002809600000000 ]  - [   0.0008871800000000,  0.0002831700000000, -0.0002831700000000 ]  - 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