# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/8fd84acb-f95e-434d-a31c-5160ea7d71e7/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 K2Se / Fm-3m (225) / materials id 8426](https://mdr.nims.go.jp/datasets/da51e5b8-ff7c-4d4f-8a5e-3144f7eb0f74)

## 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: "Fm-3m"  number: 225  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,     3.826394480000000,     3.826394480000000 ] # a  - [     3.826394480000000,     0.000000000000000,     3.826394480000000 ] # b  - [     3.826394480000000,     3.826394480000000,     0.000000000000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  - symbol: Se # 3    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000  reciprocal_lattice: # without 2pi  - [    -0.130671315415446,     0.130671315415446,     0.130671315415446 ] # a*  - [     0.130671315415446,    -0.130671315415446,     0.130671315415446 ] # b*  - [     0.130671315415446,     0.130671315415446,    -0.130671315415446 ] # c*unit_cell:  lattice:  - [     7.652788960000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.652788960000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.652788960000000 ] # c  points:  - symbol: K  # 1    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 5    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 7    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: Se # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 11    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 9  - symbol: Se # 12    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 9supercell:  lattice:  - [    15.305577919999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    15.305577919999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    15.305577919999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.375000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.875000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 3    coordinates: [  0.375000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 4    coordinates: [  0.875000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 5    coordinates: [  0.375000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 6    coordinates: [  0.875000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 7    coordinates: [  0.375000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 8    coordinates: [  0.875000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 9    coordinates: [  0.125000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 10    coordinates: [  0.625000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 11    coordinates: [  0.125000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 12    coordinates: [  0.625000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 13    coordinates: [  0.125000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 14    coordinates: [  0.625000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 15    coordinates: [  0.125000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 16    coordinates: [  0.625000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 17    coordinates: [  0.375000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 18    coordinates: [  0.875000000000000,  0.125000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 19    coordinates: [  0.375000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 20    coordinates: [  0.875000000000000,  0.625000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 21    coordinates: [  0.375000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 22    coordinates: [  0.875000000000000,  0.125000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 23    coordinates: [  0.375000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 24    coordinates: [  0.875000000000000,  0.625000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 25    coordinates: [  0.125000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 26    coordinates: [  0.625000000000000,  0.375000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 27    coordinates: [  0.125000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 28    coordinates: [  0.625000000000000,  0.875000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 29    coordinates: [  0.125000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 30    coordinates: [  0.625000000000000,  0.375000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 31    coordinates: [  0.125000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 32    coordinates: [  0.625000000000000,  0.875000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 33    coordinates: [  0.125000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 34    coordinates: [  0.625000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 35    coordinates: [  0.125000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 36    coordinates: [  0.625000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 37    coordinates: [  0.125000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 38    coordinates: [  0.625000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 39    coordinates: [  0.125000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 40    coordinates: [  0.625000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 41    coordinates: [  0.375000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 42    coordinates: [  0.875000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 43    coordinates: [  0.375000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 44    coordinates: [  0.875000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 45    coordinates: [  0.375000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 46    coordinates: [  0.875000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 47    coordinates: [  0.375000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 48    coordinates: [  0.875000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 49    coordinates: [  0.125000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 50    coordinates: [  0.625000000000000,  0.125000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 51    coordinates: [  0.125000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 52    coordinates: [  0.625000000000000,  0.625000000000000,  0.375000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 53    coordinates: [  0.125000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 54    coordinates: [  0.625000000000000,  0.125000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 55    coordinates: [  0.125000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 56    coordinates: [  0.625000000000000,  0.625000000000000,  0.875000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 57    coordinates: [  0.375000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 58    coordinates: [  0.875000000000000,  0.375000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 59    coordinates: [  0.375000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 60    coordinates: [  0.875000000000000,  0.875000000000000,  0.125000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 61    coordinates: [  0.375000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 62    coordinates: [  0.875000000000000,  0.375000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 63    coordinates: [  0.375000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: K  # 64    coordinates: [  0.875000000000000,  0.875000000000000,  0.625000000000000 ]    mass: 39.098300    reduced_to: 9  - symbol: Se # 65    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 66    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 67    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 68    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 69    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 70    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 71    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 72    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 73    coordinates: [  0.000000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 74    coordinates: [  0.500000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 75    coordinates: [  0.000000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 76    coordinates: [  0.500000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 77    coordinates: [  0.000000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 78    coordinates: [  0.500000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 79    coordinates: [  0.000000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 80    coordinates: [  0.500000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 81    coordinates: [  0.250000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 82    coordinates: [  0.750000000000000,  0.000000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 83    coordinates: [  0.250000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 84    coordinates: [  0.750000000000000,  0.500000000000000,  0.250000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 85    coordinates: [  0.250000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 86    coordinates: [  0.750000000000000,  0.000000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 87    coordinates: [  0.250000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 88    coordinates: [  0.750000000000000,  0.500000000000000,  0.750000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 89    coordinates: [  0.250000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 90    coordinates: [  0.750000000000000,  0.250000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 91    coordinates: [  0.250000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 92    coordinates: [  0.750000000000000,  0.750000000000000,  0.000000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 93    coordinates: [  0.250000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 94    coordinates: [  0.750000000000000,  0.250000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 95    coordinates: [  0.250000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65  - symbol: Se # 96    coordinates: [  0.750000000000000,  0.750000000000000,  0.500000000000000 ]    mass: 78.960000    reduced_to: 65born_effective_charge:- # 1 (K)  - [  0.957366610000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.957366610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.957366610000000 ]- # 2 (K)  - [  0.957366610000000, -0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  0.957366610000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  0.957366610000000 ]- # 3 (Se)  - [ -1.914733230000000,  0.000000000000000, -0.000000000000000 ]  - [ -0.000000000000000, -1.914733230000000,  0.000000000000000 ]  - [  0.000000000000000, -0.000000000000000, -1.914733230000000 ]dielectric_constant:  - [  3.370927570000000,  0.000000000000000,  0.000000000000000 ]  - [  0.000000000000000,  3.370927570000000,  0.000000000000000 ]  - [  0.000000000000000,  0.000000000000000,  3.370927570000000 ]displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0177275200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0003849700000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001098200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000804500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001098200000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000804500000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0001021000000000,  0.0000000000000000,  0.0000000000000000 ]  - [   0.0000553300000000,  0.0000000000000000,  0.0000000000000000 ]  - [  -0.0000190000000000,  0.0000974200000000,  0.0000974200000000 ]  - [   0.0002356800000000, -0.0001680800000000, -0.0001680800000000 ]  - [   0.0002364000000000, -0.0001679700000000,  0.0001679700000000 ]  - [  -0.0000191300000000,  0.0000982000000000, -0.0000982000000000 ]  - [   0.0002364000000000,  0.0001679700000000, -0.0001679700000000 ]  - [  -0.0000191300000000, -0.0000982000000000,  0.0000982000000000 ]  - [  -0.0000190000000000, -0.0000974200000000, -0.0000974200000000 ]  - [   0.0002356800000000,  0.0001680800000000,  0.0001680800000000 ]  - [  -0.0003342400000000, -0.0000755300000000, -0.0000755300000000 ]  - [   0.0001251900000000,  0.0000356700000000,  0.0000356700000000 ]  - [  -0.0003362400000000, -0.0000763200000000,  0.0000763200000000 ]  - [   0.0001255300000000,  0.0000361800000000, -0.0000361800000000 ]  - [  -0.0003362400000000,  0.0000763200000000, -0.0000763200000000 ]  - [   0.0001255300000000, -0.0000361800000000,  0.0000361800000000 ]  - [  -0.0003342400000000,  0.0000755300000000,  0.0000755300000000 ]  - 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