# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d5144721-1b2e-4cbe-896e-79a2c8aae557/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 Sc2CdS4 / Fd-3m (227) / materials id 10953](https://mdr.nims.go.jp/datasets/8a622206-a91b-4e66-bacc-9495033ccdbc)

## 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,     5.336469705000000,     5.336469705000000 ] # a  - [     5.336469705000000,     0.000000000000000,     5.336469705000000 ] # b  - [     5.336469705000000,     5.336469705000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.885198340000000,  0.885198340000000,  0.344404980000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.364801660000000,  0.364801660000000,  0.364801660000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.364801660000000,  0.905595020000000,  0.364801660000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.905595020000000,  0.364801660000000,  0.364801660000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.885198340000000,  0.344404980000000,  0.885198340000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.344404980000000,  0.885198340000000,  0.885198340000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.364801660000000,  0.364801660000000,  0.905595020000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.885198340000000,  0.885198340000000,  0.885198340000000 ]    mass: 32.065000  - symbol: Sc # 9    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 44.955912  - symbol: Sc # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 44.955912  - symbol: Sc # 11    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 44.955912  - symbol: Sc # 12    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 44.955912  - symbol: Cd # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Cd # 14    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [    -0.093694900868926,     0.093694900868926,     0.093694900868926 ] # a*  - [     0.093694900868926,    -0.093694900868926,     0.093694900868926 ] # b*  - [     0.093694900868926,     0.093694900868926,    -0.093694900868926 ] # c*unit_cell:  lattice:  - [    10.672939410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.672939410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.672939410000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.614801660000000,  0.614801660000000,  0.885198340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.864801660000000,  0.364801660000000,  0.864801660000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.635198340000000,  0.364801660000000,  0.635198340000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.864801660000000,  0.135198340000000,  0.635198340000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.114801660000000,  0.385198340000000,  0.614801660000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.885198340000000,  0.614801660000000,  0.614801660000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.135198340000000,  0.135198340000000,  0.364801660000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.885198340000000,  0.385198340000000,  0.385198340000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.614801660000000,  0.114801660000000,  0.385198340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.864801660000000,  0.864801660000000,  0.364801660000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.635198340000000,  0.864801660000000,  0.135198340000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.864801660000000,  0.635198340000000,  0.135198340000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.114801660000000,  0.885198340000000,  0.114801660000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.885198340000000,  0.114801660000000,  0.114801660000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.135198340000000,  0.635198340000000,  0.864801660000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.885198340000000,  0.885198340000000,  0.885198340000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.114801660000000,  0.614801660000000,  0.385198340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.364801660000000,  0.364801660000000,  0.364801660000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.135198340000000,  0.364801660000000,  0.135198340000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.364801660000000,  0.135198340000000,  0.135198340000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.614801660000000,  0.385198340000000,  0.114801660000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.385198340000000,  0.614801660000000,  0.114801660000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.635198340000000,  0.135198340000000,  0.864801660000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.385198340000000,  0.385198340000000,  0.885198340000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.114801660000000,  0.114801660000000,  0.885198340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.364801660000000,  0.864801660000000,  0.864801660000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.135198340000000,  0.864801660000000,  0.635198340000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.364801660000000,  0.635198340000000,  0.635198340000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.614801660000000,  0.885198340000000,  0.614801660000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.385198340000000,  0.114801660000000,  0.614801660000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.635198340000000,  0.635198340000000,  0.364801660000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.385198340000000,  0.885198340000000,  0.385198340000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Sc # 33    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 34    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 36    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 37    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 38    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 39    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 40    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 41    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 43    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 44    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 45    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 46    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 47    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 48    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Cd # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 51    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 53    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 55    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 50supercell:  lattice:  - [    10.672939410000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.672939410000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.672939410000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.614801660000000,  0.614801660000000,  0.885198340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.864801660000000,  0.364801660000000,  0.864801660000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.635198340000000,  0.364801660000000,  0.635198340000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.864801660000000,  0.135198340000000,  0.635198340000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.114801660000000,  0.385198340000000,  0.614801660000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.885198340000000,  0.614801660000000,  0.614801660000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.135198340000000,  0.135198340000000,  0.364801660000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.885198340000000,  0.385198340000000,  0.385198340000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.614801660000000,  0.114801660000000,  0.385198340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.864801660000000,  0.864801660000000,  0.364801660000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.635198340000000,  0.864801660000000,  0.135198340000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.864801660000000,  0.635198340000000,  0.135198340000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.114801660000000,  0.885198340000000,  0.114801660000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.885198340000000,  0.114801660000000,  0.114801660000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.135198340000000,  0.635198340000000,  0.864801660000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.885198340000000,  0.885198340000000,  0.885198340000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.114801660000000,  0.614801660000000,  0.385198340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.364801660000000,  0.364801660000000,  0.364801660000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.135198340000000,  0.364801660000000,  0.135198340000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.364801660000000,  0.135198340000000,  0.135198340000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.614801660000000,  0.385198340000000,  0.114801660000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.385198340000000,  0.614801660000000,  0.114801660000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.635198340000000,  0.135198340000000,  0.864801660000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.385198340000000,  0.385198340000000,  0.885198340000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.114801660000000,  0.114801660000000,  0.885198340000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.364801660000000,  0.864801660000000,  0.864801660000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.135198340000000,  0.864801660000000,  0.635198340000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.364801660000000,  0.635198340000000,  0.635198340000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.614801660000000,  0.885198340000000,  0.614801660000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.385198340000000,  0.114801660000000,  0.614801660000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.635198340000000,  0.635198340000000,  0.364801660000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.385198340000000,  0.885198340000000,  0.385198340000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Sc # 33    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 34    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 35    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 36    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 37    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 38    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 39    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 40    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 41    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 42    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 43    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 44    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Sc # 45    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 33  - symbol: Sc # 46    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 44.955912    reduced_to: 34  - symbol: Sc # 47    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 35  - symbol: Sc # 48    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 44.955912    reduced_to: 36  - symbol: Cd # 49    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 51    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 52    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 53    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 54    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 55    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 56    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 50displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0735054800000000, -0.0193195500000000,  0.0193195500000000 ]  - [   0.0022091900000000, -0.0029744800000000, -0.0003580900000000 ]  - [  -0.0007630200000000, -0.0003486400000000, -0.0005662600000000 ]  - [  -0.0000165700000000, -0.0002215800000000, -0.0002310100000000 ]  - [   0.0006879500000000,  0.0001028300000000,  0.0002307600000000 ]  - [   0.0039897100000000, -0.0007747300000000, -0.0029363800000000 ]  - [   0.0002537900000000,  0.0000818000000000, -0.0000818000000000 ]  - [   0.0001966100000000, -0.0003256300000000, -0.0002344400000000 ]  - [  -0.0002585600000000,  0.0002419800000000, -0.0002419800000000 ]  - [  -0.0000165700000000,  0.0002310100000000,  0.0002215800000000 ]  - [  -0.0007630200000000,  0.0005662600000000,  0.0003486400000000 ]  - 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