# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/398b8939-1df3-499c-80c5-30a3c4f20fa1/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 ScSbPt / F-43m (216) / materials id 7173](https://mdr.nims.go.jp/datasets/82903741-6e63-4c85-9d71-b49de861ba2b)

## Fulltext

phonopy:  version: 2.17.1  frequency_unit_conversion_factor: 15.633302  symmetry_tolerance: 1.00000e-05  nac_unit_conversion_factor: 14.399652  configuration:    save_params: ".true."physical_unit:  atomic_mass: "AMU"  length: "angstrom"  force_constants: "eV/angstrom^2"space_group:  type: "F-43m"  number: 216  Hall_symbol: "F -4 2 3"primitive_matrix:- [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     0.000000000000000,     3.153087045000000,     3.153087045000000 ] # a  - [     3.153087045000000,     0.000000000000000,     3.153087045000000 ] # b  - [     3.153087045000000,     3.153087045000000,     0.000000000000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912  - symbol: Sb # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000  - symbol: Pt # 3    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [    -0.158574753206663,     0.158574753206663,     0.158574753206663 ] # a*  - [     0.158574753206663,    -0.158574753206663,     0.158574753206663 ] # b*  - [     0.158574753206663,     0.158574753206663,    -0.158574753206663 ] # c*unit_cell:  lattice:  - [     6.306174090000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     6.306174090000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     6.306174090000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sb # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 7    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Sb # 8    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 5  - symbol: Pt # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 195.084000    reduced_to: 9  - symbol: Pt # 10    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 195.084000    reduced_to: 9  - symbol: Pt # 11    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 195.084000    reduced_to: 9  - symbol: Pt # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 195.084000    reduced_to: 9supercell:  lattice:  - [    12.612348180000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.612348180000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    12.612348180000000 ] # c  points:  - symbol: Sc # 1    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 2    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 3    coordinates: [  0.250000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 4    coordinates: [  0.750000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 5    coordinates: [  0.250000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 6    coordinates: [  0.750000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 7    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 8    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 9    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 10    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 11    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 12    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 13    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 14    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 15    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 16    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 17    coordinates: [  0.000000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 18    coordinates: [  0.500000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 19    coordinates: [  0.000000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 20    coordinates: [  0.500000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 21    coordinates: [  0.000000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 22    coordinates: [  0.500000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 23    coordinates: [  0.000000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 24    coordinates: [  0.500000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 25    coordinates: [  0.000000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 26    coordinates: [  0.500000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 27    coordinates: [  0.000000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 28    coordinates: [  0.500000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 29    coordinates: [  0.000000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 30    coordinates: [  0.500000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 31    coordinates: [  0.000000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sc # 32    coordinates: [  0.500000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 44.955912    reduced_to: 1  - symbol: Sb # 33    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 34    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 35    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 36    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 37    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 40    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 41    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 42    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 43    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 44    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 45    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 46    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 47    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 48    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 49    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 50    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 51    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 52    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 53    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 54    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 55    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 56    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 57    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 58    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 59    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 60    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 61    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 62    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 63    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 64    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Pt # 65    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 66    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 67    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 68    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 69    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 70    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 71    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 72    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 73    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 74    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 75    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 76    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 77    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 78    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 79    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 80    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 81    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 82    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 83    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 84    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 85    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 86    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 87    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 88    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 89    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 90    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 91    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 92    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 93    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 94    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 95    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 195.084000    reduced_to: 65  - symbol: Pt # 96    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 195.084000    reduced_to: 65born_effective_charge:- # 1 (Sc)  - [  1.562196070000000,  0.000000000000000,  0.000000000000000 ]  - [ -0.000000000000000,  1.562196070000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.562196070000000 ]- # 2 (Sb)  - [  1.081258190000000, -0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000,  1.081258190000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  1.081258190000000 ]- # 3 (Pt)  - [ -2.643454260000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, -2.643454260000000, -0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, -2.643454260000000 ]dielectric_constant:  - [ 20.303052659999999,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000, 20.303052659999999,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000, 20.303052659999999 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0896685200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006451200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005459500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000347000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0005459500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000347000000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000738700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000140900000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0006275800000000, -0.0007849800000000, -0.0007849800000000 ]  - [   0.0000591900000000, -0.0001295900000000, -0.0001295900000000 ]  - [   0.0006410900000000, -0.0007730300000000,  0.0007730300000000 ]  - [   0.0000583100000000, -0.0001328100000000,  0.0001328100000000 ]  - [   0.0006410900000000,  0.0007730300000000, -0.0007730300000000 ]  - [   0.0000583100000000,  0.0001328100000000, -0.0001328100000000 ]  - [   0.0006275800000000,  0.0007849800000000,  0.0007849800000000 ]  - [   0.0000591900000000,  0.0001295900000000,  0.0001295900000000 ]  - [   0.0010164900000000,  0.0007738900000000, -0.0031914000000000 ]  - [   0.0010100300000000,  0.0007823100000000,  0.0032141300000000 ]  - [   0.0001410300000000,  0.0001329000000000, -0.0001389900000000 ]  - [   0.0001386800000000,  0.0001310500000000,  0.0001415500000000 ]  - [   0.0010164900000000, -0.0007738900000000,  0.0031914000000000 ]  - [   0.0010100300000000, -0.0007823100000000, -0.0032141300000000 ]  - [   0.0001410300000000, -0.0001329000000000,  0.0001389900000000 ]  - [   0.0001386800000000, -0.0001310500000000, -0.0001415500000000 ]  - [   0.0010164900000000, -0.0031914000000000,  0.0007738900000000 ]  - [   0.0010100300000000,  0.0032141300000000,  0.0007823100000000 ]  - [   0.0010164900000000,  0.0031914000000000, -0.0007738900000000 ]  - [   0.0010100300000000, -0.0032141300000000, -0.0007823100000000 ]  - [   0.0001410300000000, -0.0001389900000000,  0.0001329000000000 ]  - [   0.0001386800000000,  0.0001415500000000,  0.0001310500000000 ]  - [   0.0001410300000000,  0.0001389900000000, -0.0001329000000000 ]  - [   0.0001386800000000, -0.0001415500000000, -0.0001310500000000 ]  - [   0.0195272700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0201444300000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000430100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000415700000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000430100000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000415700000000,  0.0000000000000000,  0.0000000000000000 ]  - 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