# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/aae84ef4-0ff0-49f0-90dc-b566b7afd320/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 Cr2CdS4 / Fd-3m (227) / materials id 4338](https://mdr.nims.go.jp/datasets/6769e95f-1344-4c1d-84e9-fde2ee854d1c)

## 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,     4.965196055000000,     4.965196055000000 ] # a  - [     4.965196055000000,     0.000000000000000,     4.965196055000000 ] # b  - [     4.965196055000000,     4.965196055000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.891710710000000,  0.324867870000000,  0.891710710000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.358289290000000,  0.358289290000000,  0.358289290000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.925132130000000,  0.358289290000000,  0.358289290000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.358289290000000,  0.358289290000000,  0.925132130000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.324867870000000,  0.891710710000000,  0.891710710000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.891710710000000,  0.891710710000000,  0.324867870000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.358289290000000,  0.925132130000000,  0.358289290000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.891710710000000,  0.891710710000000,  0.891710710000000 ]    mass: 32.065000  - symbol: Cr # 9    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 51.996100  - symbol: Cr # 10    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 51.996100  - symbol: Cr # 11    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 51.996100  - symbol: Cr # 12    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 51.996100  - symbol: Cd # 13    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  - symbol: Cd # 14    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000  reciprocal_lattice: # without 2pi  - [    -0.100700958121582,     0.100700958121582,     0.100700958121582 ] # a*  - [     0.100700958121582,    -0.100700958121582,     0.100700958121582 ] # b*  - [     0.100700958121582,     0.100700958121582,    -0.100700958121582 ] # c*unit_cell:  lattice:  - [     9.930392110000000,    -0.000000000000000,    -0.000000000000000 ] # a  - [     0.000000000000000,     9.930392110000000,    -0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.930392110000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.608289290000000,  0.891710710000000,  0.608289290000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.858289290000000,  0.858289290000000,  0.358289290000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.858289290000000,  0.641710710000000,  0.141710710000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.641710710000000,  0.641710710000000,  0.358289290000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.391710710000000,  0.108289290000000,  0.608289290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.608289290000000,  0.108289290000000,  0.391710710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.641710710000000,  0.858289290000000,  0.141710710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.391710710000000,  0.891710710000000,  0.391710710000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.608289290000000,  0.391710710000000,  0.108289290000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.858289290000000,  0.358289290000000,  0.858289290000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.858289290000000,  0.141710710000000,  0.641710710000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.641710710000000,  0.141710710000000,  0.858289290000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.391710710000000,  0.608289290000000,  0.108289290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.608289290000000,  0.608289290000000,  0.891710710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.641710710000000,  0.358289290000000,  0.641710710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.391710710000000,  0.391710710000000,  0.891710710000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.108289290000000,  0.891710710000000,  0.108289290000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.358289290000000,  0.858289290000000,  0.858289290000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.358289290000000,  0.641710710000000,  0.641710710000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.141710710000000,  0.641710710000000,  0.858289290000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.891710710000000,  0.108289290000000,  0.108289290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.108289290000000,  0.108289290000000,  0.891710710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.141710710000000,  0.858289290000000,  0.641710710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.891710710000000,  0.891710710000000,  0.891710710000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.108289290000000,  0.391710710000000,  0.608289290000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.358289290000000,  0.358289290000000,  0.358289290000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.358289290000000,  0.141710710000000,  0.141710710000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.141710710000000,  0.141710710000000,  0.358289290000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.891710710000000,  0.608289290000000,  0.608289290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.108289290000000,  0.608289290000000,  0.391710710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.141710710000000,  0.358289290000000,  0.141710710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.891710710000000,  0.391710710000000,  0.391710710000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Cr # 33    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 51.996100    reduced_to: 33  - symbol: Cr # 34    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 51.996100    reduced_to: 34  - symbol: Cr # 35    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 51.996100    reduced_to: 35  - symbol: Cr # 36    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 51.996100    reduced_to: 36  - symbol: Cr # 37    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 51.996100    reduced_to: 33  - symbol: Cr # 38    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 51.996100    reduced_to: 34  - symbol: Cr # 39    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 51.996100    reduced_to: 35  - symbol: Cr # 40    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 51.996100    reduced_to: 36  - symbol: Cr # 41    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 51.996100    reduced_to: 33  - symbol: Cr # 42    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 51.996100    reduced_to: 34  - symbol: Cr # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 51.996100    reduced_to: 35  - symbol: Cr # 44    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 51.996100    reduced_to: 36  - symbol: Cr # 45    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 51.996100    reduced_to: 33  - symbol: Cr # 46    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 51.996100    reduced_to: 34  - symbol: Cr # 47    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 51.996100    reduced_to: 35  - symbol: Cr # 48    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 51.996100    reduced_to: 36  - symbol: Cd # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 52    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 54    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 50supercell:  lattice:  - [     9.930392110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     9.930392110000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     9.930392110000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.608289290000000,  0.891710710000000,  0.608289290000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.858289290000000,  0.858289290000000,  0.358289290000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.858289290000000,  0.641710710000000,  0.141710710000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.641710710000000,  0.641710710000000,  0.358289290000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.391710710000000,  0.108289290000000,  0.608289290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.608289290000000,  0.108289290000000,  0.391710710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.641710710000000,  0.858289290000000,  0.141710710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.391710710000000,  0.891710710000000,  0.391710710000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.608289290000000,  0.391710710000000,  0.108289290000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.858289290000000,  0.358289290000000,  0.858289290000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.858289290000000,  0.141710710000000,  0.641710710000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.641710710000000,  0.141710710000000,  0.858289290000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.391710710000000,  0.608289290000000,  0.108289290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.608289290000000,  0.608289290000000,  0.891710710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.641710710000000,  0.358289290000000,  0.641710710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.391710710000000,  0.391710710000000,  0.891710710000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.108289290000000,  0.891710710000000,  0.108289290000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.358289290000000,  0.858289290000000,  0.858289290000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.358289290000000,  0.641710710000000,  0.641710710000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.141710710000000,  0.641710710000000,  0.858289290000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.891710710000000,  0.108289290000000,  0.108289290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.108289290000000,  0.108289290000000,  0.891710710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.141710710000000,  0.858289290000000,  0.641710710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.891710710000000,  0.891710710000000,  0.891710710000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.108289290000000,  0.391710710000000,  0.608289290000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.358289290000000,  0.358289290000000,  0.358289290000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.358289290000000,  0.141710710000000,  0.141710710000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.141710710000000,  0.141710710000000,  0.358289290000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.891710710000000,  0.608289290000000,  0.608289290000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.108289290000000,  0.608289290000000,  0.391710710000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.141710710000000,  0.358289290000000,  0.141710710000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.891710710000000,  0.391710710000000,  0.391710710000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Cr # 33    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 51.996100    reduced_to: 33  - symbol: Cr # 34    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 51.996100    reduced_to: 34  - symbol: Cr # 35    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 51.996100    reduced_to: 35  - symbol: Cr # 36    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 51.996100    reduced_to: 36  - symbol: Cr # 37    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 51.996100    reduced_to: 33  - symbol: Cr # 38    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 51.996100    reduced_to: 34  - symbol: Cr # 39    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 51.996100    reduced_to: 35  - symbol: Cr # 40    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 51.996100    reduced_to: 36  - symbol: Cr # 41    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 51.996100    reduced_to: 33  - symbol: Cr # 42    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 51.996100    reduced_to: 34  - symbol: Cr # 43    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 51.996100    reduced_to: 35  - symbol: Cr # 44    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 51.996100    reduced_to: 36  - symbol: Cr # 45    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 51.996100    reduced_to: 33  - symbol: Cr # 46    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 51.996100    reduced_to: 34  - symbol: Cr # 47    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 51.996100    reduced_to: 35  - symbol: Cr # 48    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 51.996100    reduced_to: 36  - symbol: Cd # 49    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 50    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 51    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 52    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 53    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 54    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 50  - symbol: Cd # 55    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 49  - symbol: Cd # 56    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 50displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0817688500000000,  0.0186024100000000, -0.0186024100000000 ]  - [   0.0023069500000000,  0.0000579300000000, -0.0062397800000000 ]  - [  -0.0003772500000000,  0.0005562500000000, -0.0001436600000000 ]  - [   0.0009071000000000,  0.0013639500000000,  0.0000773900000000 ]  - [   0.0035017500000000, -0.0061580300000000,  0.0000610600000000 ]  - [  -0.0010558500000000,  0.0000079700000000, -0.0000079700000000 ]  - [   0.0009162200000000, -0.0006866500000000,  0.0001464000000000 ]  - [   0.0035017500000000, -0.0000610600000000,  0.0061580300000000 ]  - [  -0.0005735500000000,  0.0011010500000000, -0.0011010500000000 ]  - [  -0.0003772500000000,  0.0001436600000000, -0.0005562500000000 ]  - [   0.0023069500000000,  0.0062397800000000, -0.0000579300000000 ]  - 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