# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/3e9c12a7-6852-4986-895a-46bdd9386085/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 Er2CdS4 / Fd-3m (227) / materials id 3041](https://mdr.nims.go.jp/datasets/f00493dc-0578-4127-bb6f-5d5c6ba9c297)

## 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,     5.526068250000000,     5.526068250000000 ] # a  - [     5.526068250000000,     0.000000000000000,     5.526068250000000 ] # b  - [     5.526068250000000,     5.526068250000000,     0.000000000000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.882414150000000,  0.882414150000000,  0.352757550000000 ]    mass: 32.065000  - symbol: S  # 2    coordinates: [  0.897242450000000,  0.367585850000000,  0.367585850000000 ]    mass: 32.065000  - symbol: S  # 3    coordinates: [  0.367585850000000,  0.367585850000000,  0.367585850000000 ]    mass: 32.065000  - symbol: S  # 4    coordinates: [  0.367585850000000,  0.897242450000000,  0.367585850000000 ]    mass: 32.065000  - symbol: S  # 5    coordinates: [  0.882414150000000,  0.882414150000000,  0.882414150000000 ]    mass: 32.065000  - symbol: S  # 6    coordinates: [  0.882414150000000,  0.352757550000000,  0.882414150000000 ]    mass: 32.065000  - symbol: S  # 7    coordinates: [  0.367585850000000,  0.367585850000000,  0.897242450000000 ]    mass: 32.065000  - symbol: S  # 8    coordinates: [  0.352757550000000,  0.882414150000000,  0.882414150000000 ]    mass: 32.065000  - symbol: Cd # 9    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000  - symbol: Cd # 10    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000  - symbol: Er # 11    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 167.259000  - symbol: Er # 12    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 167.259000  - symbol: Er # 13    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 167.259000  - symbol: Er # 14    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 167.259000  reciprocal_lattice: # without 2pi  - [    -0.090480243344805,     0.090480243344805,     0.090480243344805 ] # a*  - [     0.090480243344805,    -0.090480243344805,     0.090480243344805 ] # b*  - [     0.090480243344805,     0.090480243344805,    -0.090480243344805 ] # c*unit_cell:  lattice:  - [    11.052136500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.052136500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.052136500000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.617585850000000,  0.617585850000000,  0.882414150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.367585850000000,  0.632414150000000,  0.632414150000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.367585850000000,  0.867585850000000,  0.867585850000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.132414150000000,  0.867585850000000,  0.632414150000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.882414150000000,  0.382414150000000,  0.382414150000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.117585850000000,  0.382414150000000,  0.617585850000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.632414150000000,  0.632414150000000,  0.367585850000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.882414150000000,  0.617585850000000,  0.617585850000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.617585850000000,  0.117585850000000,  0.382414150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.367585850000000,  0.132414150000000,  0.132414150000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.367585850000000,  0.367585850000000,  0.367585850000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.132414150000000,  0.367585850000000,  0.132414150000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.882414150000000,  0.882414150000000,  0.882414150000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.117585850000000,  0.882414150000000,  0.117585850000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.632414150000000,  0.132414150000000,  0.867585850000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.882414150000000,  0.117585850000000,  0.117585850000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.117585850000000,  0.617585850000000,  0.382414150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.867585850000000,  0.632414150000000,  0.132414150000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.867585850000000,  0.867585850000000,  0.367585850000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.632414150000000,  0.867585850000000,  0.132414150000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.382414150000000,  0.382414150000000,  0.882414150000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.617585850000000,  0.382414150000000,  0.117585850000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.132414150000000,  0.632414150000000,  0.867585850000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.382414150000000,  0.617585850000000,  0.117585850000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.117585850000000,  0.117585850000000,  0.882414150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.867585850000000,  0.132414150000000,  0.632414150000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.867585850000000,  0.367585850000000,  0.867585850000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.632414150000000,  0.367585850000000,  0.632414150000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.382414150000000,  0.882414150000000,  0.382414150000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.617585850000000,  0.882414150000000,  0.617585850000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.132414150000000,  0.132414150000000,  0.367585850000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.382414150000000,  0.117585850000000,  0.617585850000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Er # 41    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 167.259000    reduced_to: 41  - symbol: Er # 42    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 167.259000    reduced_to: 42  - symbol: Er # 43    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 167.259000    reduced_to: 43  - symbol: Er # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 167.259000    reduced_to: 44  - symbol: Er # 45    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 167.259000    reduced_to: 41  - symbol: Er # 46    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 167.259000    reduced_to: 42  - symbol: Er # 47    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 167.259000    reduced_to: 43  - symbol: Er # 48    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 167.259000    reduced_to: 44  - symbol: Er # 49    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 167.259000    reduced_to: 41  - symbol: Er # 50    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 167.259000    reduced_to: 42  - symbol: Er # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 167.259000    reduced_to: 43  - symbol: Er # 52    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 167.259000    reduced_to: 44  - symbol: Er # 53    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 167.259000    reduced_to: 41  - symbol: Er # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 167.259000    reduced_to: 42  - symbol: Er # 55    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 167.259000    reduced_to: 43  - symbol: Er # 56    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 167.259000    reduced_to: 44supercell:  lattice:  - [    11.052136500000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.052136500000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.052136500000000 ] # c  points:  - symbol: S  # 1    coordinates: [  0.617585850000000,  0.617585850000000,  0.882414150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 2    coordinates: [  0.367585850000000,  0.632414150000000,  0.632414150000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 3    coordinates: [  0.367585850000000,  0.867585850000000,  0.867585850000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 4    coordinates: [  0.132414150000000,  0.867585850000000,  0.632414150000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 5    coordinates: [  0.882414150000000,  0.382414150000000,  0.382414150000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 6    coordinates: [  0.117585850000000,  0.382414150000000,  0.617585850000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 7    coordinates: [  0.632414150000000,  0.632414150000000,  0.367585850000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 8    coordinates: [  0.882414150000000,  0.617585850000000,  0.617585850000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 9    coordinates: [  0.617585850000000,  0.117585850000000,  0.382414150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 10    coordinates: [  0.367585850000000,  0.132414150000000,  0.132414150000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 11    coordinates: [  0.367585850000000,  0.367585850000000,  0.367585850000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 12    coordinates: [  0.132414150000000,  0.367585850000000,  0.132414150000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 13    coordinates: [  0.882414150000000,  0.882414150000000,  0.882414150000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 14    coordinates: [  0.117585850000000,  0.882414150000000,  0.117585850000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 15    coordinates: [  0.632414150000000,  0.132414150000000,  0.867585850000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 16    coordinates: [  0.882414150000000,  0.117585850000000,  0.117585850000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 17    coordinates: [  0.117585850000000,  0.617585850000000,  0.382414150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 18    coordinates: [  0.867585850000000,  0.632414150000000,  0.132414150000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 19    coordinates: [  0.867585850000000,  0.867585850000000,  0.367585850000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 20    coordinates: [  0.632414150000000,  0.867585850000000,  0.132414150000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 21    coordinates: [  0.382414150000000,  0.382414150000000,  0.882414150000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 22    coordinates: [  0.617585850000000,  0.382414150000000,  0.117585850000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 23    coordinates: [  0.132414150000000,  0.632414150000000,  0.867585850000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 24    coordinates: [  0.382414150000000,  0.617585850000000,  0.117585850000000 ]    mass: 32.065000    reduced_to: 8  - symbol: S  # 25    coordinates: [  0.117585850000000,  0.117585850000000,  0.882414150000000 ]    mass: 32.065000    reduced_to: 1  - symbol: S  # 26    coordinates: [  0.867585850000000,  0.132414150000000,  0.632414150000000 ]    mass: 32.065000    reduced_to: 2  - symbol: S  # 27    coordinates: [  0.867585850000000,  0.367585850000000,  0.867585850000000 ]    mass: 32.065000    reduced_to: 3  - symbol: S  # 28    coordinates: [  0.632414150000000,  0.367585850000000,  0.632414150000000 ]    mass: 32.065000    reduced_to: 4  - symbol: S  # 29    coordinates: [  0.382414150000000,  0.882414150000000,  0.382414150000000 ]    mass: 32.065000    reduced_to: 5  - symbol: S  # 30    coordinates: [  0.617585850000000,  0.882414150000000,  0.617585850000000 ]    mass: 32.065000    reduced_to: 6  - symbol: S  # 31    coordinates: [  0.132414150000000,  0.132414150000000,  0.367585850000000 ]    mass: 32.065000    reduced_to: 7  - symbol: S  # 32    coordinates: [  0.382414150000000,  0.117585850000000,  0.617585850000000 ]    mass: 32.065000    reduced_to: 8  - symbol: Cd # 33    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 34    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 35    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 36    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 37    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 38    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Cd # 39    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 112.411000    reduced_to: 33  - symbol: Cd # 40    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 112.411000    reduced_to: 34  - symbol: Er # 41    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 167.259000    reduced_to: 41  - symbol: Er # 42    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 167.259000    reduced_to: 42  - symbol: Er # 43    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 167.259000    reduced_to: 43  - symbol: Er # 44    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 167.259000    reduced_to: 44  - symbol: Er # 45    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 167.259000    reduced_to: 41  - symbol: Er # 46    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 167.259000    reduced_to: 42  - symbol: Er # 47    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 167.259000    reduced_to: 43  - symbol: Er # 48    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 167.259000    reduced_to: 44  - symbol: Er # 49    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 167.259000    reduced_to: 41  - symbol: Er # 50    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 167.259000    reduced_to: 42  - symbol: Er # 51    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 167.259000    reduced_to: 43  - symbol: Er # 52    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 167.259000    reduced_to: 44  - symbol: Er # 53    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 167.259000    reduced_to: 41  - symbol: Er # 54    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 167.259000    reduced_to: 42  - symbol: Er # 55    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 167.259000    reduced_to: 43  - symbol: Er # 56    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 167.259000    reduced_to: 44displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0688484400000000, -0.0156733400000000,  0.0156733400000000 ]  - [   0.0018961500000000, -0.0004722600000000,  0.0033359400000000 ]  - [   0.0018961500000000, -0.0033359400000000,  0.0004722600000000 ]  - [   0.0005823000000000, -0.0002550600000000,  0.0002550600000000 ]  - [   0.0001786400000000, -0.0003199900000000, -0.0002523500000000 ]  - [   0.0007886200000000,  0.0000250700000000,  0.0002493100000000 ]  - [   0.0002612400000000,  0.0001752900000000,  0.0005893500000000 ]  - [   0.0040561100000000, -0.0010243700000000, -0.0030373800000000 ]  - [  -0.0002608900000000,  0.0002209700000000, -0.0002209700000000 ]  - [  -0.0000137900000000,  0.0002571300000000, -0.0002249800000000 ]  - [  -0.0000137900000000,  0.0002249800000000, -0.0002571300000000 ]  - 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