# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a3a4c7aa-37c9-492d-921c-76c5ac280ab2/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 La5Sb4(O4F)3 / P4/ncc (130) / materials id 559298](https://mdr.nims.go.jp/datasets/9d381380-45bf-4c2e-bbd1-eabc56fe4085)

## 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: "P4/ncc"  number: 130  Hall_symbol: "P 4ab 2n -1ab"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    12.078574030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.078574030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.476728610000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.828053900000000,  0.646220790000000,  0.604384820000000 ]    mass: 138.905470  - symbol: La # 2    coordinates: [  0.853779210000000,  0.671946100000000,  0.104384820000000 ]    mass: 138.905470  - symbol: La # 3    coordinates: [  0.328053900000000,  0.853779210000000,  0.895615180000000 ]    mass: 138.905470  - symbol: La # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.350093380000000 ]    mass: 138.905470  - symbol: La # 5    coordinates: [  0.646220790000000,  0.171946100000000,  0.395615180000000 ]    mass: 138.905470  - symbol: La # 6    coordinates: [  0.146220790000000,  0.671946100000000,  0.604384820000000 ]    mass: 138.905470  - symbol: La # 7    coordinates: [  0.671946100000000,  0.146220790000000,  0.895615180000000 ]    mass: 138.905470  - symbol: La # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.850093380000000 ]    mass: 138.905470  - symbol: La # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.649906620000000 ]    mass: 138.905470  - symbol: La # 10    coordinates: [  0.328053900000000,  0.146220790000000,  0.395615180000000 ]    mass: 138.905470  - symbol: La # 11    coordinates: [  0.353779210000000,  0.171946100000000,  0.895615180000000 ]    mass: 138.905470  - symbol: La # 12    coordinates: [  0.671946100000000,  0.853779210000000,  0.395615180000000 ]    mass: 138.905470  - symbol: La # 13    coordinates: [  0.853779210000000,  0.328053900000000,  0.604384820000000 ]    mass: 138.905470  - symbol: La # 14    coordinates: [  0.146220790000000,  0.328053900000000,  0.104384820000000 ]    mass: 138.905470  - symbol: La # 15    coordinates: [  0.646220790000000,  0.828053900000000,  0.895615180000000 ]    mass: 138.905470  - symbol: La # 16    coordinates: [  0.171946100000000,  0.353779210000000,  0.604384820000000 ]    mass: 138.905470  - symbol: La # 17    coordinates: [  0.828053900000000,  0.353779210000000,  0.104384820000000 ]    mass: 138.905470  - symbol: La # 18    coordinates: [  0.171946100000000,  0.646220790000000,  0.104384820000000 ]    mass: 138.905470  - symbol: La # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.149906620000000 ]    mass: 138.905470  - symbol: La # 20    coordinates: [  0.353779210000000,  0.828053900000000,  0.395615180000000 ]    mass: 138.905470  - symbol: Sb # 21    coordinates: [  0.487884470000000,  0.301699000000000,  0.130228550000000 ]    mass: 121.760000  - symbol: Sb # 22    coordinates: [  0.301699000000000,  0.512115530000000,  0.869771450000000 ]    mass: 121.760000  - symbol: Sb # 23    coordinates: [  0.512115530000000,  0.698301000000000,  0.130228550000000 ]    mass: 121.760000  - symbol: Sb # 24    coordinates: [  0.301699000000000,  0.487884470000000,  0.369771450000000 ]    mass: 121.760000  - symbol: Sb # 25    coordinates: [  0.512115530000000,  0.301699000000000,  0.630228550000000 ]    mass: 121.760000  - symbol: Sb # 26    coordinates: [  0.698301000000000,  0.512115530000000,  0.369771450000000 ]    mass: 121.760000  - symbol: Sb # 27    coordinates: [  0.487884470000000,  0.698301000000000,  0.630228550000000 ]    mass: 121.760000  - symbol: Sb # 28    coordinates: [  0.987884470000000,  0.801699000000000,  0.869771450000000 ]    mass: 121.760000  - symbol: Sb # 29    coordinates: [  0.012115530000000,  0.801699000000000,  0.369771450000000 ]    mass: 121.760000  - symbol: Sb # 30    coordinates: [  0.801699000000000,  0.012115530000000,  0.130228550000000 ]    mass: 121.760000  - symbol: Sb # 31    coordinates: [  0.698301000000000,  0.487884470000000,  0.869771450000000 ]    mass: 121.760000  - symbol: Sb # 32    coordinates: [  0.801699000000000,  0.987884470000000,  0.630228550000000 ]    mass: 121.760000  - symbol: Sb # 33    coordinates: [  0.198301000000000,  0.987884470000000,  0.130228550000000 ]    mass: 121.760000  - symbol: Sb # 34    coordinates: [  0.012115530000000,  0.198301000000000,  0.869771450000000 ]    mass: 121.760000  - symbol: Sb # 35    coordinates: [  0.198301000000000,  0.012115530000000,  0.630228550000000 ]    mass: 121.760000  - symbol: Sb # 36    coordinates: [  0.987884470000000,  0.198301000000000,  0.369771450000000 ]    mass: 121.760000  - symbol: O  # 37    coordinates: [  0.307984660000000,  0.974209970000000,  0.258511070000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.025790030000000,  0.307984660000000,  0.741488930000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.673144970000000,  0.978529270000000,  0.027633770000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.525790030000000,  0.192015340000000,  0.758511070000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.337968460000000,  0.302862600000000,  0.062777370000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.974209970000000,  0.692015340000000,  0.741488930000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.197137400000000,  0.837968460000000,  0.062777370000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.025790030000000,  0.692015340000000,  0.241488930000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.474209970000000,  0.807984660000000,  0.758511070000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.978529270000000,  0.673144970000000,  0.472366230000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.192015340000000,  0.525790030000000,  0.741488930000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.521470730000000,  0.826855030000000,  0.527633770000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.802862600000000,  0.837968460000000,  0.562777370000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.662031540000000,  0.302862600000000,  0.562777370000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.802862600000000,  0.162031540000000,  0.062777370000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.662031540000000,  0.697137400000000,  0.062777370000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.826855030000000,  0.521470730000000,  0.972366230000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.337968460000000,  0.697137400000000,  0.562777370000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.673144970000000,  0.021470730000000,  0.527633770000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.478529270000000,  0.173144970000000,  0.527633770000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.192015340000000,  0.474209970000000,  0.241488930000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.021470730000000,  0.673144970000000,  0.972366230000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.197137400000000,  0.162031540000000,  0.562777370000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.837968460000000,  0.802862600000000,  0.937222630000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.807984660000000,  0.474209970000000,  0.741488930000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.826855030000000,  0.478529270000000,  0.472366230000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.162031540000000,  0.802862600000000,  0.437222630000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.021470730000000,  0.326855030000000,  0.472366230000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.307984660000000,  0.025790030000000,  0.758511070000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.326855030000000,  0.978529270000000,  0.527633770000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.173144970000000,  0.478529270000000,  0.972366230000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.162031540000000,  0.197137400000000,  0.937222630000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.807984660000000,  0.525790030000000,  0.241488930000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.474209970000000,  0.192015340000000,  0.258511070000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.302862600000000,  0.337968460000000,  0.437222630000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.692015340000000,  0.974209970000000,  0.758511070000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.974209970000000,  0.307984660000000,  0.241488930000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.521470730000000,  0.173144970000000,  0.027633770000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.978529270000000,  0.326855030000000,  0.972366230000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.525790030000000,  0.807984660000000,  0.258511070000000 ]    mass: 15.999400  - symbol: O  # 77    coordinates: [  0.692015340000000,  0.025790030000000,  0.258511070000000 ]    mass: 15.999400  - symbol: O  # 78    coordinates: [  0.697137400000000,  0.662031540000000,  0.437222630000000 ]    mass: 15.999400  - symbol: O  # 79    coordinates: [  0.478529270000000,  0.826855030000000,  0.027633770000000 ]    mass: 15.999400  - symbol: O  # 80    coordinates: [  0.326855030000000,  0.021470730000000,  0.027633770000000 ]    mass: 15.999400  - symbol: O  # 81    coordinates: [  0.302862600000000,  0.662031540000000,  0.937222630000000 ]    mass: 15.999400  - symbol: O  # 82    coordinates: [  0.173144970000000,  0.521470730000000,  0.472366230000000 ]    mass: 15.999400  - symbol: O  # 83    coordinates: [  0.837968460000000,  0.197137400000000,  0.437222630000000 ]    mass: 15.999400  - symbol: O  # 84    coordinates: [  0.697137400000000,  0.337968460000000,  0.937222630000000 ]    mass: 15.999400  - symbol: F  # 85    coordinates: [  0.500000000000000,  0.000000000000000,  0.371086920000000 ]    mass: 18.998403  - symbol: F  # 86    coordinates: [  0.306037840000000,  0.306037840000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 87    coordinates: [  0.193962160000000,  0.806037840000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 88    coordinates: [  0.500000000000000,  0.000000000000000,  0.871086920000000 ]    mass: 18.998403  - symbol: F  # 89    coordinates: [  0.000000000000000,  0.500000000000000,  0.128913080000000 ]    mass: 18.998403  - symbol: F  # 90    coordinates: [  0.806037840000000,  0.806037840000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 91    coordinates: [  0.693962160000000,  0.306037840000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 92    coordinates: [  0.193962160000000,  0.193962160000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 93    coordinates: [  0.806037840000000,  0.193962160000000,  0.750000000000000 ]    mass: 18.998403  - symbol: F  # 94    coordinates: [  0.000000000000000,  0.500000000000000,  0.628913080000000 ]    mass: 18.998403  - symbol: F  # 95    coordinates: [  0.306037840000000,  0.693962160000000,  0.250000000000000 ]    mass: 18.998403  - symbol: F  # 96    coordinates: [  0.693962160000000,  0.693962160000000,  0.750000000000000 ]    mass: 18.998403  reciprocal_lattice: # without 2pi  - [     0.082791229951173,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.082791229951173,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.087132843685845 ] # c*unit_cell:  lattice:  - [    12.078574030000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    12.078574030000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.476728610000000 ] # c  points:  - symbol: La # 1    coordinates: [  0.828053900000000,  0.646220790000000,  0.604384820000000 ]    mass: 138.905470    reduced_to: 1  - symbol: La # 2    coordinates: [  0.853779210000000,  0.671946100000000,  0.104384820000000 ]    mass: 138.905470    reduced_to: 2  - symbol: La # 3    coordinates: [  0.328053900000000,  0.853779210000000,  0.895615180000000 ]    mass: 138.905470    reduced_to: 3  - symbol: La # 4    coordinates: [  0.000000000000000,  0.500000000000000,  0.350093380000000 ]    mass: 138.905470    reduced_to: 4  - symbol: La # 5    coordinates: [  0.646220790000000,  0.171946100000000,  0.395615180000000 ]    mass: 138.905470    reduced_to: 5  - symbol: La # 6    coordinates: [  0.146220790000000,  0.671946100000000,  0.604384820000000 ]    mass: 138.905470    reduced_to: 6  - symbol: La # 7    coordinates: [  0.671946100000000,  0.146220790000000,  0.895615180000000 ]    mass: 138.905470    reduced_to: 7  - symbol: La # 8    coordinates: [  0.000000000000000,  0.500000000000000,  0.850093380000000 ]    mass: 138.905470    reduced_to: 8  - symbol: La # 9    coordinates: [  0.500000000000000,  0.000000000000000,  0.649906620000000 ]    mass: 138.905470    reduced_to: 9  - symbol: La # 10    coordinates: [  0.328053900000000,  0.146220790000000,  0.395615180000000 ]    mass: 138.905470    reduced_to: 10  - symbol: La # 11    coordinates: [  0.353779210000000,  0.171946100000000,  0.895615180000000 ]    mass: 138.905470    reduced_to: 11  - symbol: La # 12    coordinates: [  0.671946100000000,  0.853779210000000,  0.395615180000000 ]    mass: 138.905470    reduced_to: 12  - symbol: La # 13    coordinates: [  0.853779210000000,  0.328053900000000,  0.604384820000000 ]    mass: 138.905470    reduced_to: 13  - symbol: La # 14    coordinates: [  0.146220790000000,  0.328053900000000,  0.104384820000000 ]    mass: 138.905470    reduced_to: 14  - symbol: La # 15    coordinates: [  0.646220790000000,  0.828053900000000,  0.895615180000000 ]    mass: 138.905470    reduced_to: 15  - symbol: La # 16    coordinates: [  0.171946100000000,  0.353779210000000,  0.604384820000000 ]    mass: 138.905470    reduced_to: 16  - symbol: La # 17    coordinates: [  0.828053900000000,  0.353779210000000,  0.104384820000000 ]    mass: 138.905470    reduced_to: 17  - symbol: La # 18    coordinates: [  0.171946100000000,  0.646220790000000,  0.104384820000000 ]    mass: 138.905470    reduced_to: 18  - symbol: La # 19    coordinates: [  0.500000000000000,  0.000000000000000,  0.149906620000000 ]    mass: 138.905470    reduced_to: 19  - symbol: La # 20    coordinates: [  0.353779210000000,  0.828053900000000,  0.395615180000000 ]    mass: 138.905470    reduced_to: 20  - symbol: Sb # 21    coordinates: [  0.487884470000000,  0.301699000000000,  0.130228550000000 ]    mass: 121.760000    reduced_to: 21  - symbol: Sb # 22    coordinates: [  0.301699000000000,  0.512115530000000,  0.869771450000000 ]    mass: 121.760000    reduced_to: 22  - symbol: Sb # 23    coordinates: [  0.512115530000000,  0.698301000000000,  0.130228550000000 ]    mass: 121.760000    reduced_to: 23  - symbol: Sb # 24    coordinates: [  0.301699000000000,  0.487884470000000,  0.369771450000000 ]    mass: 121.760000    reduced_to: 24  - symbol: Sb # 25    coordinates: [  0.512115530000000,  0.301699000000000,  0.630228550000000 ]    mass: 121.760000    reduced_to: 25  - symbol: Sb # 26    coordinates: [  0.698301000000000,  0.512115530000000,  0.369771450000000 ]    mass: 121.760000    reduced_to: 26  - symbol: Sb # 27    coordinates: [  0.487884470000000,  0.698301000000000,  0.630228550000000 ]    mass: 121.760000    reduced_to: 27  - symbol: Sb # 28    coordinates: [  0.987884470000000,  0.801699000000000,  0.869771450000000 ]    mass: 121.760000    reduced_to: 28  - symbol: Sb # 29    coordinates: [  0.012115530000000,  0.801699000000000,  0.369771450000000 ]    mass: 121.760000    reduced_to: 29  - symbol: Sb # 30    coordinates: [  0.801699000000000,  0.012115530000000,  0.130228550000000 ]    mass: 121.760000    reduced_to: 30  - symbol: Sb # 31    coordinates: [  0.698301000000000,  0.487884470000000,  0.869771450000000 ]    mass: 121.760000    reduced_to: 31  - symbol: Sb # 32    coordinates: [  0.801699000000000,  0.987884470000000,  0.630228550000000 ]    mass: 121.760000    reduced_to: 32  - symbol: Sb # 33    coordinates: [  0.198301000000000,  0.987884470000000,  0.130228550000000 ]    mass: 121.760000    reduced_to: 33  - symbol: Sb # 34    coordinates: [  0.012115530000000,  0.198301000000000,  0.869771450000000 ]    mass: 121.760000    reduced_to: 34  - symbol: Sb # 35    coordinates: [  0.198301000000000,  0.012115530000000,  0.630228550000000 ]    mass: 121.760000    reduced_to: 35  - symbol: Sb # 36    coordinates: [  0.987884470000000,  0.198301000000000,  0.369771450000000 ]    mass: 121.760000    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.307984660000000,  0.974209970000000,  0.258511070000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.025790030000000,  0.307984660000000,  0.741488930000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.673144970000000,  0.978529270000000,  0.027633770000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.525790030000000,  0.192015340000000,  0.758511070000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.337968460000000,  0.302862600000000,  0.062777370000000 ]    mass: 15.999400    reduced_to: 41  - 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