# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f317d445-cf14-4355-8e13-2bdf4ffa81a8/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 KAlH6(OF3)2 / Pa-3 (205) / materials id 723378](https://mdr.nims.go.jp/datasets/04ea409e-7e35-425a-b836-f140a2fa9011)

## 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: "Pa-3"  number: 205  Hall_symbol: "-P 2ac 2ab 3"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     8.674931040000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.674931040000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.674931040000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300  - symbol: Al # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: Al # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539  - symbol: Al # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539  - symbol: H  # 9    coordinates: [  0.865634190000000,  0.296996940000000,  0.695278240000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.134365810000000,  0.796996940000000,  0.804721760000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.634365810000000,  0.703003060000000,  0.195278240000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.365634190000000,  0.203003060000000,  0.304721760000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.695278240000000,  0.865634190000000,  0.296996940000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.804721760000000,  0.134365810000000,  0.796996940000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.195278240000000,  0.634365810000000,  0.703003060000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.304721760000000,  0.365634190000000,  0.203003060000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.296996940000000,  0.695278240000000,  0.865634190000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.796996940000000,  0.804721760000000,  0.134365810000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.703003060000000,  0.195278240000000,  0.634365810000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.203003060000000,  0.304721760000000,  0.365634190000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.134365810000000,  0.703003060000000,  0.304721760000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.865634190000000,  0.203003060000000,  0.195278240000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.365634190000000,  0.296996940000000,  0.804721760000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.634365810000000,  0.796996940000000,  0.695278240000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.304721760000000,  0.134365810000000,  0.703003060000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.195278240000000,  0.865634190000000,  0.203003060000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.804721760000000,  0.365634190000000,  0.296996940000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.695278240000000,  0.634365810000000,  0.796996940000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.703003060000000,  0.304721760000000,  0.134365810000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.203003060000000,  0.195278240000000,  0.865634190000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.296996940000000,  0.804721760000000,  0.365634190000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.796996940000000,  0.695278240000000,  0.634365810000000 ]    mass: 1.007940  - symbol: O  # 33    coordinates: [  0.809671350000000,  0.190328650000000,  0.690328650000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.190328650000000,  0.690328650000000,  0.809671350000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.690328650000000,  0.809671350000000,  0.190328650000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.309671350000000,  0.309671350000000,  0.309671350000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.190328650000000,  0.809671350000000,  0.309671350000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.809671350000000,  0.309671350000000,  0.190328650000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.309671350000000,  0.190328650000000,  0.809671350000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.690328650000000,  0.690328650000000,  0.690328650000000 ]    mass: 15.999400  - symbol: F  # 41    coordinates: [  0.948733060000000,  0.434763980000000,  0.693091870000000 ]    mass: 18.998403  - symbol: F  # 42    coordinates: [  0.051266940000000,  0.934763980000000,  0.806908130000000 ]    mass: 18.998403  - symbol: F  # 43    coordinates: [  0.551266940000000,  0.565236020000000,  0.193091870000000 ]    mass: 18.998403  - symbol: F  # 44    coordinates: [  0.448733060000000,  0.065236020000000,  0.306908130000000 ]    mass: 18.998403  - symbol: F  # 45    coordinates: [  0.693091870000000,  0.948733060000000,  0.434763980000000 ]    mass: 18.998403  - symbol: F  # 46    coordinates: [  0.806908130000000,  0.051266940000000,  0.934763980000000 ]    mass: 18.998403  - symbol: F  # 47    coordinates: [  0.193091870000000,  0.551266940000000,  0.565236020000000 ]    mass: 18.998403  - symbol: F  # 48    coordinates: [  0.306908130000000,  0.448733060000000,  0.065236020000000 ]    mass: 18.998403  - symbol: F  # 49    coordinates: [  0.434763980000000,  0.693091870000000,  0.948733060000000 ]    mass: 18.998403  - symbol: F  # 50    coordinates: [  0.934763980000000,  0.806908130000000,  0.051266940000000 ]    mass: 18.998403  - symbol: F  # 51    coordinates: [  0.565236020000000,  0.193091870000000,  0.551266940000000 ]    mass: 18.998403  - symbol: F  # 52    coordinates: [  0.065236020000000,  0.306908130000000,  0.448733060000000 ]    mass: 18.998403  - symbol: F  # 53    coordinates: [  0.051266940000000,  0.565236020000000,  0.306908130000000 ]    mass: 18.998403  - symbol: F  # 54    coordinates: [  0.948733060000000,  0.065236020000000,  0.193091870000000 ]    mass: 18.998403  - symbol: F  # 55    coordinates: [  0.448733060000000,  0.434763980000000,  0.806908130000000 ]    mass: 18.998403  - symbol: F  # 56    coordinates: [  0.551266940000000,  0.934763980000000,  0.693091870000000 ]    mass: 18.998403  - symbol: F  # 57    coordinates: [  0.306908130000000,  0.051266940000000,  0.565236020000000 ]    mass: 18.998403  - symbol: F  # 58    coordinates: [  0.193091870000000,  0.948733060000000,  0.065236020000000 ]    mass: 18.998403  - symbol: F  # 59    coordinates: [  0.806908130000000,  0.448733060000000,  0.434763980000000 ]    mass: 18.998403  - symbol: F  # 60    coordinates: [  0.693091870000000,  0.551266940000000,  0.934763980000000 ]    mass: 18.998403  - symbol: F  # 61    coordinates: [  0.565236020000000,  0.306908130000000,  0.051266940000000 ]    mass: 18.998403  - symbol: F  # 62    coordinates: [  0.065236020000000,  0.193091870000000,  0.948733060000000 ]    mass: 18.998403  - symbol: F  # 63    coordinates: [  0.434763980000000,  0.806908130000000,  0.448733060000000 ]    mass: 18.998403  - symbol: F  # 64    coordinates: [  0.934763980000000,  0.693091870000000,  0.551266940000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.115274691566885,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.115274691566885,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.115274691566885 ] # c*unit_cell:  lattice:  - [     8.674931040000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.674931040000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.674931040000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 5  - symbol: Al # 6    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 6  - symbol: Al # 7    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 26.981539    reduced_to: 7  - symbol: Al # 8    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.865634190000000,  0.296996940000000,  0.695278240000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.134365810000000,  0.796996940000000,  0.804721760000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.634365810000000,  0.703003060000000,  0.195278240000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.365634190000000,  0.203003060000000,  0.304721760000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.695278240000000,  0.865634190000000,  0.296996940000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.804721760000000,  0.134365810000000,  0.796996940000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.195278240000000,  0.634365810000000,  0.703003060000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.304721760000000,  0.365634190000000,  0.203003060000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.296996940000000,  0.695278240000000,  0.865634190000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.796996940000000,  0.804721760000000,  0.134365810000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.703003060000000,  0.195278240000000,  0.634365810000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.203003060000000,  0.304721760000000,  0.365634190000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.134365810000000,  0.703003060000000,  0.304721760000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.865634190000000,  0.203003060000000,  0.195278240000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.365634190000000,  0.296996940000000,  0.804721760000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.634365810000000,  0.796996940000000,  0.695278240000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.304721760000000,  0.134365810000000,  0.703003060000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.195278240000000,  0.865634190000000,  0.203003060000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.804721760000000,  0.365634190000000,  0.296996940000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.695278240000000,  0.634365810000000,  0.796996940000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.703003060000000,  0.304721760000000,  0.134365810000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.203003060000000,  0.195278240000000,  0.865634190000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.296996940000000,  0.804721760000000,  0.365634190000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.796996940000000,  0.695278240000000,  0.634365810000000 ]    mass: 1.007940    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.809671350000000,  0.190328650000000,  0.690328650000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.190328650000000,  0.690328650000000,  0.809671350000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.690328650000000,  0.809671350000000,  0.190328650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.309671350000000,  0.309671350000000,  0.309671350000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.190328650000000,  0.809671350000000,  0.309671350000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.809671350000000,  0.309671350000000,  0.190328650000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.309671350000000,  0.190328650000000,  0.809671350000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.690328650000000,  0.690328650000000,  0.690328650000000 ]    mass: 15.999400    reduced_to: 40  - symbol: F  # 41    coordinates: [  0.948733060000000,  0.434763980000000,  0.693091870000000 ]    mass: 18.998403    reduced_to: 41  - symbol: F  # 42    coordinates: [  0.051266940000000,  0.934763980000000,  0.806908130000000 ]    mass: 18.998403    reduced_to: 42  - symbol: F  # 43    coordinates: [  0.551266940000000,  0.565236020000000,  0.193091870000000 ]    mass: 18.998403    reduced_to: 43  - symbol: F  # 44    coordinates: [  0.448733060000000,  0.065236020000000,  0.306908130000000 ]    mass: 18.998403    reduced_to: 44  - symbol: F  # 45    coordinates: [  0.693091870000000,  0.948733060000000,  0.434763980000000 ]    mass: 18.998403    reduced_to: 45  - symbol: F  # 46    coordinates: [  0.806908130000000,  0.051266940000000,  0.934763980000000 ]    mass: 18.998403    reduced_to: 46  - symbol: F  # 47    coordinates: [  0.193091870000000,  0.551266940000000,  0.565236020000000 ]    mass: 18.998403    reduced_to: 47  - symbol: F  # 48    coordinates: [  0.306908130000000,  0.448733060000000,  0.065236020000000 ]    mass: 18.998403    reduced_to: 48  - symbol: F  # 49    coordinates: [  0.434763980000000,  0.693091870000000,  0.948733060000000 ]    mass: 18.998403    reduced_to: 49  - symbol: F  # 50    coordinates: [  0.934763980000000,  0.806908130000000,  0.051266940000000 ]    mass: 18.998403    reduced_to: 50  - symbol: F  # 51    coordinates: [  0.565236020000000,  0.193091870000000,  0.551266940000000 ]    mass: 18.998403    reduced_to: 51  - symbol: F  # 52    coordinates: [  0.065236020000000,  0.306908130000000,  0.448733060000000 ]    mass: 18.998403    reduced_to: 52  - symbol: F  # 53    coordinates: [  0.051266940000000,  0.565236020000000,  0.306908130000000 ]    mass: 18.998403    reduced_to: 53  - symbol: F  # 54    coordinates: [  0.948733060000000,  0.065236020000000,  0.193091870000000 ]    mass: 18.998403    reduced_to: 54  - symbol: F  # 55    coordinates: [  0.448733060000000,  0.434763980000000,  0.806908130000000 ]    mass: 18.998403    reduced_to: 55  - symbol: F  # 56    coordinates: [  0.551266940000000,  0.934763980000000,  0.693091870000000 ]    mass: 18.998403    reduced_to: 56  - symbol: F  # 57    coordinates: [  0.306908130000000,  0.051266940000000,  0.565236020000000 ]    mass: 18.998403    reduced_to: 57  - symbol: F  # 58    coordinates: [  0.193091870000000,  0.948733060000000,  0.065236020000000 ]    mass: 18.998403    reduced_to: 58  - symbol: F  # 59    coordinates: [  0.806908130000000,  0.448733060000000,  0.434763980000000 ]    mass: 18.998403    reduced_to: 59  - symbol: F  # 60    coordinates: [  0.693091870000000,  0.551266940000000,  0.934763980000000 ]    mass: 18.998403    reduced_to: 60  - symbol: F  # 61    coordinates: [  0.565236020000000,  0.306908130000000,  0.051266940000000 ]    mass: 18.998403    reduced_to: 61  - symbol: F  # 62    coordinates: [  0.065236020000000,  0.193091870000000,  0.948733060000000 ]    mass: 18.998403    reduced_to: 62  - symbol: F  # 63    coordinates: [  0.434763980000000,  0.806908130000000,  0.448733060000000 ]    mass: 18.998403    reduced_to: 63  - symbol: F  # 64    coordinates: [  0.934763980000000,  0.693091870000000,  0.551266940000000 ]    mass: 18.998403    reduced_to: 64supercell:  lattice:  - [     8.674931040000001,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.674931040000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     8.674931040000001 ] # c  points:  - symbol: K  # 1    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Al # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 26.981539    reduced_to: 5  - 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