# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/19d2912f-b9d8-4652-86ea-70182afa6c22/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 K(BH)3 / Fm-3m (225) / materials id 23950](https://mdr.nims.go.jp/datasets/84778690-ca67-4ce2-8fb7-52a9af89575e)

## 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: "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:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     0.000000000000000,     4.359397630000000,     4.359397630000000 ] # a  - [     4.359397630000000,     0.000000000000000,     4.359397630000000 ] # b  - [     4.359397630000000,     4.359397630000000,     0.000000000000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.720862270000000,  0.720862270000000,  0.279137730000000 ]    mass: 1.007940  - symbol: H  # 2    coordinates: [  0.279137730000000,  0.720862270000000,  0.720862270000000 ]    mass: 1.007940  - symbol: H  # 3    coordinates: [  0.279137730000000,  0.720862270000000,  0.279137730000000 ]    mass: 1.007940  - symbol: H  # 4    coordinates: [  0.279137730000000,  0.279137730000000,  0.720862270000000 ]    mass: 1.007940  - symbol: H  # 5    coordinates: [  0.720862270000000,  0.279137730000000,  0.279137730000000 ]    mass: 1.007940  - symbol: H  # 6    coordinates: [  0.720862270000000,  0.279137730000000,  0.720862270000000 ]    mass: 1.007940  - symbol: B  # 7    coordinates: [  0.139931470000000,  0.860068530000000,  0.860068530000000 ]    mass: 10.811000  - symbol: B  # 8    coordinates: [  0.860068530000000,  0.860068530000000,  0.139931470000000 ]    mass: 10.811000  - symbol: B  # 9    coordinates: [  0.139931470000000,  0.860068530000000,  0.139931470000000 ]    mass: 10.811000  - symbol: B  # 10    coordinates: [  0.139931470000000,  0.139931470000000,  0.860068530000000 ]    mass: 10.811000  - symbol: B  # 11    coordinates: [  0.860068530000000,  0.139931470000000,  0.139931470000000 ]    mass: 10.811000  - symbol: B  # 12    coordinates: [  0.860068530000000,  0.139931470000000,  0.860068530000000 ]    mass: 10.811000  - symbol: K  # 13    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 14    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300  reciprocal_lattice: # without 2pi  - [    -0.114694745108626,     0.114694745108626,     0.114694745108626 ] # a*  - [     0.114694745108626,    -0.114694745108626,     0.114694745108626 ] # b*  - [     0.114694745108626,     0.114694745108626,    -0.114694745108626 ] # c*unit_cell:  lattice:  - [     8.718795260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.718795260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.718795260000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.720862270000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.220862270000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.000000000000000,  0.779137730000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.279137730000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.779137730000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.000000000000000,  0.220862270000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.220862270000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.220862270000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 9    coordinates: [  0.000000000000000,  0.279137730000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.779137730000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 11    coordinates: [  0.779137730000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 12    coordinates: [  0.000000000000000,  0.720862270000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.220862270000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.720862270000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.500000000000000,  0.779137730000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.779137730000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.279137730000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.500000000000000,  0.220862270000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.720862270000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 20    coordinates: [  0.720862270000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.279137730000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.279137730000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 23    coordinates: [  0.279137730000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 24    coordinates: [  0.500000000000000,  0.720862270000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: B  # 25    coordinates: [  0.360068530000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.860068530000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.000000000000000,  0.639931470000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.139931470000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.639931470000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.000000000000000,  0.360068530000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.360068530000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.360068530000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 33    coordinates: [  0.000000000000000,  0.139931470000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.639931470000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 35    coordinates: [  0.639931470000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 36    coordinates: [  0.000000000000000,  0.860068530000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 37    coordinates: [  0.860068530000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.360068530000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 39    coordinates: [  0.500000000000000,  0.639931470000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.639931470000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 41    coordinates: [  0.139931470000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 42    coordinates: [  0.500000000000000,  0.360068530000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 43    coordinates: [  0.860068530000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.860068530000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 45    coordinates: [  0.500000000000000,  0.139931470000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.139931470000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 47    coordinates: [  0.139931470000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 48    coordinates: [  0.500000000000000,  0.860068530000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 30  - symbol: K  # 49    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 51    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 52    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 53    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 55    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 56    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 50supercell:  lattice:  - [     8.718795260000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.718795260000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.718795260000000 ] # c  points:  - symbol: H  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.720862270000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 2    coordinates: [  0.220862270000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 3    coordinates: [  0.000000000000000,  0.779137730000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 4    coordinates: [  0.000000000000000,  0.000000000000000,  0.279137730000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 5    coordinates: [  0.779137730000000,  0.000000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 6    coordinates: [  0.000000000000000,  0.220862270000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.000000000000000,  0.500000000000000,  0.220862270000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 8    coordinates: [  0.220862270000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 9    coordinates: [  0.000000000000000,  0.279137730000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 10    coordinates: [  0.000000000000000,  0.500000000000000,  0.779137730000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 11    coordinates: [  0.779137730000000,  0.500000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 12    coordinates: [  0.000000000000000,  0.720862270000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 13    coordinates: [  0.500000000000000,  0.000000000000000,  0.220862270000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 14    coordinates: [  0.720862270000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 15    coordinates: [  0.500000000000000,  0.779137730000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.000000000000000,  0.779137730000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 17    coordinates: [  0.279137730000000,  0.000000000000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 18    coordinates: [  0.500000000000000,  0.220862270000000,  0.000000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: H  # 19    coordinates: [  0.500000000000000,  0.500000000000000,  0.720862270000000 ]    mass: 1.007940    reduced_to: 1  - symbol: H  # 20    coordinates: [  0.720862270000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 2  - symbol: H  # 21    coordinates: [  0.500000000000000,  0.279137730000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 3  - symbol: H  # 22    coordinates: [  0.500000000000000,  0.500000000000000,  0.279137730000000 ]    mass: 1.007940    reduced_to: 4  - symbol: H  # 23    coordinates: [  0.279137730000000,  0.500000000000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 5  - symbol: H  # 24    coordinates: [  0.500000000000000,  0.720862270000000,  0.500000000000000 ]    mass: 1.007940    reduced_to: 6  - symbol: B  # 25    coordinates: [  0.360068530000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 26    coordinates: [  0.000000000000000,  0.000000000000000,  0.860068530000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 27    coordinates: [  0.000000000000000,  0.639931470000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 28    coordinates: [  0.000000000000000,  0.000000000000000,  0.139931470000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 29    coordinates: [  0.639931470000000,  0.000000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 30    coordinates: [  0.000000000000000,  0.360068530000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 31    coordinates: [  0.360068530000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 32    coordinates: [  0.000000000000000,  0.500000000000000,  0.360068530000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 33    coordinates: [  0.000000000000000,  0.139931470000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 34    coordinates: [  0.000000000000000,  0.500000000000000,  0.639931470000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 35    coordinates: [  0.639931470000000,  0.500000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 36    coordinates: [  0.000000000000000,  0.860068530000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 37    coordinates: [  0.860068530000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 38    coordinates: [  0.500000000000000,  0.000000000000000,  0.360068530000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 39    coordinates: [  0.500000000000000,  0.639931470000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 40    coordinates: [  0.500000000000000,  0.000000000000000,  0.639931470000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 41    coordinates: [  0.139931470000000,  0.000000000000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 42    coordinates: [  0.500000000000000,  0.360068530000000,  0.000000000000000 ]    mass: 10.811000    reduced_to: 30  - symbol: B  # 43    coordinates: [  0.860068530000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 25  - symbol: B  # 44    coordinates: [  0.500000000000000,  0.500000000000000,  0.860068530000000 ]    mass: 10.811000    reduced_to: 26  - symbol: B  # 45    coordinates: [  0.500000000000000,  0.139931470000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 27  - symbol: B  # 46    coordinates: [  0.500000000000000,  0.500000000000000,  0.139931470000000 ]    mass: 10.811000    reduced_to: 28  - symbol: B  # 47    coordinates: [  0.139931470000000,  0.500000000000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 29  - symbol: B  # 48    coordinates: [  0.500000000000000,  0.860068530000000,  0.500000000000000 ]    mass: 10.811000    reduced_to: 30  - symbol: K  # 49    coordinates: [  0.250000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 50    coordinates: [  0.750000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 51    coordinates: [  0.250000000000000,  0.250000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 52    coordinates: [  0.750000000000000,  0.750000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 53    coordinates: [  0.750000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 54    coordinates: [  0.250000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 50  - symbol: K  # 55    coordinates: [  0.750000000000000,  0.250000000000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 49  - symbol: K  # 56    coordinates: [  0.250000000000000,  0.750000000000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 50displacements:- atom:    1  displacement:    [   0.0100000000000000,  0.0000000000000000,  0.0000000000000000 ]  forces:  - [  -0.0210991500000000,  0.0000000000000000,  0.0006398200000000 ]  - [  -0.0000350500000000,  0.0000000000000000, -0.0001188500000000 ]  - [  -0.0000107400000000,  0.0000401500000000,  0.0000009500000000 ]  - [  -0.0026604900000000,  0.0000000000000000,  0.0000441200000000 ]  - [   0.0000471200000000,  0.0000000000000000,  0.0001184700000000 ]  - [  -0.0000107400000000, -0.0000401500000000,  0.0000009500000000 ]  - [  -0.0000032600000000,  0.0000000000000000, -0.0000403800000000 ]  - [  -0.0000280500000000,  0.0000000000000000,  0.0000010300000000 ]  - [   0.0001754700000000,  0.0000394500000000, -0.0000017800000000 ]  - [  -0.0000035600000000,  0.0000000000000000,  0.0000399700000000 ]  - [   0.0000536100000000,  0.0000000000000000, -0.0000008400000000 ]  - 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