# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5bef8bc7-1d28-4b54-a1f9-6f6c24530f37/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 KNb5O13 / Pbcm (57) / materials id 554863](https://mdr.nims.go.jp/datasets/7394c484-2fd4-4297-a35a-653be75151f2)

## 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: "Pbcm"  number: 57  Hall_symbol: "-P 2c 2b"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     5.725060320000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.828259850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.987106499999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.793428160000000,  0.825502350000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 2    coordinates: [  0.206571840000000,  0.174497650000000,  0.250000000000000 ]    mass: 39.098300  - symbol: K  # 3    coordinates: [  0.206571840000000,  0.325502350000000,  0.750000000000000 ]    mass: 39.098300  - symbol: K  # 4    coordinates: [  0.793428160000000,  0.674497650000000,  0.250000000000000 ]    mass: 39.098300  - symbol: Nb # 5    coordinates: [  0.835986670000000,  0.433790780000000,  0.575475580000000 ]    mass: 92.906380  - symbol: Nb # 6    coordinates: [  0.343990190000000,  0.632381210000000,  0.636912220000000 ]    mass: 92.906380  - symbol: Nb # 7    coordinates: [  0.343990190000000,  0.867618790000000,  0.363087780000000 ]    mass: 92.906380  - symbol: Nb # 8    coordinates: [  0.835986670000000,  0.433790780000000,  0.924524420000000 ]    mass: 92.906380  - symbol: Nb # 9    coordinates: [  0.164013330000000,  0.566209220000000,  0.424524420000000 ]    mass: 92.906380  - symbol: Nb # 10    coordinates: [  0.835986670000000,  0.066209220000000,  0.075475580000000 ]    mass: 92.906380  - symbol: Nb # 11    coordinates: [  0.656009810000000,  0.132381210000000,  0.863087780000000 ]    mass: 92.906380  - symbol: Nb # 12    coordinates: [  0.835986670000000,  0.066209220000000,  0.424524420000000 ]    mass: 92.906380  - symbol: Nb # 13    coordinates: [  0.656009810000000,  0.132381210000000,  0.636912220000000 ]    mass: 92.906380  - symbol: Nb # 14    coordinates: [  0.343990190000000,  0.632381210000000,  0.863087780000000 ]    mass: 92.906380  - symbol: Nb # 15    coordinates: [  0.164013330000000,  0.566209220000000,  0.075475580000000 ]    mass: 92.906380  - symbol: Nb # 16    coordinates: [  0.326711270000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 17    coordinates: [  0.164013330000000,  0.933790780000000,  0.924524420000000 ]    mass: 92.906380  - symbol: Nb # 18    coordinates: [  0.326711270000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 19    coordinates: [  0.673288730000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 20    coordinates: [  0.343990190000000,  0.867618790000000,  0.136912220000000 ]    mass: 92.906380  - symbol: Nb # 21    coordinates: [  0.164013330000000,  0.933790780000000,  0.575475580000000 ]    mass: 92.906380  - symbol: Nb # 22    coordinates: [  0.673288730000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 23    coordinates: [  0.656009810000000,  0.367618790000000,  0.136912220000000 ]    mass: 92.906380  - symbol: Nb # 24    coordinates: [  0.656009810000000,  0.367618790000000,  0.363087780000000 ]    mass: 92.906380  - symbol: O  # 25    coordinates: [  0.128632710000000,  0.780922470000000,  0.626922550000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.595032070000000,  0.754199540000000,  0.889520650000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.403956050000000,  0.494419900000000,  0.135650450000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.906134560000000,  0.484481100000000,  0.365072200000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.906134560000000,  0.015518900000000,  0.865072200000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.358445990000000,  0.624532100000000,  0.987179570000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.128548420000000,  0.106484330000000,  0.995611030000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.128548420000000,  0.393515670000000,  0.495611030000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.358445990000000,  0.875467900000000,  0.487179570000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.367871990000000,  0.847193710000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.595032070000000,  0.745800460000000,  0.389520650000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.093865440000000,  0.515518900000000,  0.634927800000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.595032070000000,  0.754199540000000,  0.610479350000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.128548420000000,  0.106484330000000,  0.504388970000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.404967930000000,  0.254199540000000,  0.610479350000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.403956050000000,  0.005580100000000,  0.864349550000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.632128010000000,  0.152806290000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.128632710000000,  0.719077530000000,  0.126922550000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.596043950000000,  0.994419900000000,  0.364349550000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.404967930000000,  0.254199540000000,  0.889520650000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.093865440000000,  0.984481100000000,  0.365072200000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.641554010000000,  0.124532100000000,  0.987179570000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.641554010000000,  0.375467900000000,  0.012820430000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.128632710000000,  0.719077530000000,  0.373077450000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.632128010000000,  0.347193710000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.403956050000000,  0.005580100000000,  0.635650450000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.871451580000000,  0.606484330000000,  0.995611030000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.404967930000000,  0.245800460000000,  0.110479350000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.906134560000000,  0.015518900000000,  0.634927800000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.403956050000000,  0.494419900000000,  0.364349550000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.596043950000000,  0.994419900000000,  0.135650450000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.093865440000000,  0.515518900000000,  0.865072200000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.871451580000000,  0.893515670000000,  0.004388970000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.404967930000000,  0.245800460000000,  0.389520650000000 ]    mass: 15.999400  - symbol: O  # 59    coordinates: [  0.641554010000000,  0.375467900000000,  0.487179570000000 ]    mass: 15.999400  - symbol: O  # 60    coordinates: [  0.093865440000000,  0.984481100000000,  0.134927800000000 ]    mass: 15.999400  - symbol: O  # 61    coordinates: [  0.367871990000000,  0.652806290000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 62    coordinates: [  0.358445990000000,  0.875467900000000,  0.012820430000000 ]    mass: 15.999400  - symbol: O  # 63    coordinates: [  0.595032070000000,  0.745800460000000,  0.110479350000000 ]    mass: 15.999400  - symbol: O  # 64    coordinates: [  0.128548420000000,  0.393515670000000,  0.004388970000000 ]    mass: 15.999400  - symbol: O  # 65    coordinates: [  0.641554010000000,  0.124532100000000,  0.512820430000000 ]    mass: 15.999400  - symbol: O  # 66    coordinates: [  0.596043950000000,  0.505580100000000,  0.864349550000000 ]    mass: 15.999400  - symbol: O  # 67    coordinates: [  0.871451580000000,  0.893515670000000,  0.495611030000000 ]    mass: 15.999400  - symbol: O  # 68    coordinates: [  0.871451580000000,  0.606484330000000,  0.504388970000000 ]    mass: 15.999400  - symbol: O  # 69    coordinates: [  0.596043950000000,  0.505580100000000,  0.635650450000000 ]    mass: 15.999400  - symbol: O  # 70    coordinates: [  0.871367290000000,  0.280922470000000,  0.873077450000000 ]    mass: 15.999400  - symbol: O  # 71    coordinates: [  0.871367290000000,  0.280922470000000,  0.626922550000000 ]    mass: 15.999400  - symbol: O  # 72    coordinates: [  0.906134560000000,  0.484481100000000,  0.134927800000000 ]    mass: 15.999400  - symbol: O  # 73    coordinates: [  0.871367290000000,  0.219077530000000,  0.373077450000000 ]    mass: 15.999400  - symbol: O  # 74    coordinates: [  0.128632710000000,  0.780922470000000,  0.873077450000000 ]    mass: 15.999400  - symbol: O  # 75    coordinates: [  0.871367290000000,  0.219077530000000,  0.126922550000000 ]    mass: 15.999400  - symbol: O  # 76    coordinates: [  0.358445990000000,  0.624532100000000,  0.512820430000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.174670648710300,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.092350942243042,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.058868177461535 ] # c*unit_cell:  lattice:  - [     5.725060320000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.828259850000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    16.987106499999999 ] # c  points:  - symbol: K  # 1    coordinates: [  0.793428160000000,  0.825502350000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 1  - symbol: K  # 2    coordinates: [  0.206571840000000,  0.174497650000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 2  - symbol: K  # 3    coordinates: [  0.206571840000000,  0.325502350000000,  0.750000000000000 ]    mass: 39.098300    reduced_to: 3  - symbol: K  # 4    coordinates: [  0.793428160000000,  0.674497650000000,  0.250000000000000 ]    mass: 39.098300    reduced_to: 4  - symbol: Nb # 5    coordinates: [  0.835986670000000,  0.433790780000000,  0.575475580000000 ]    mass: 92.906380    reduced_to: 5  - symbol: Nb # 6    coordinates: [  0.343990190000000,  0.632381210000000,  0.636912220000000 ]    mass: 92.906380    reduced_to: 6  - symbol: Nb # 7    coordinates: [  0.343990190000000,  0.867618790000000,  0.363087780000000 ]    mass: 92.906380    reduced_to: 7  - symbol: Nb # 8    coordinates: [  0.835986670000000,  0.433790780000000,  0.924524420000000 ]    mass: 92.906380    reduced_to: 8  - symbol: Nb # 9    coordinates: [  0.164013330000000,  0.566209220000000,  0.424524420000000 ]    mass: 92.906380    reduced_to: 9  - symbol: Nb # 10    coordinates: [  0.835986670000000,  0.066209220000000,  0.075475580000000 ]    mass: 92.906380    reduced_to: 10  - symbol: Nb # 11    coordinates: [  0.656009810000000,  0.132381210000000,  0.863087780000000 ]    mass: 92.906380    reduced_to: 11  - symbol: Nb # 12    coordinates: [  0.835986670000000,  0.066209220000000,  0.424524420000000 ]    mass: 92.906380    reduced_to: 12  - symbol: Nb # 13    coordinates: [  0.656009810000000,  0.132381210000000,  0.636912220000000 ]    mass: 92.906380    reduced_to: 13  - symbol: Nb # 14    coordinates: [  0.343990190000000,  0.632381210000000,  0.863087780000000 ]    mass: 92.906380    reduced_to: 14  - symbol: Nb # 15    coordinates: [  0.164013330000000,  0.566209220000000,  0.075475580000000 ]    mass: 92.906380    reduced_to: 15  - symbol: Nb # 16    coordinates: [  0.326711270000000,  0.250000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 16  - symbol: Nb # 17    coordinates: [  0.164013330000000,  0.933790780000000,  0.924524420000000 ]    mass: 92.906380    reduced_to: 17  - symbol: Nb # 18    coordinates: [  0.326711270000000,  0.250000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 18  - symbol: Nb # 19    coordinates: [  0.673288730000000,  0.750000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 19  - symbol: Nb # 20    coordinates: [  0.343990190000000,  0.867618790000000,  0.136912220000000 ]    mass: 92.906380    reduced_to: 20  - symbol: Nb # 21    coordinates: [  0.164013330000000,  0.933790780000000,  0.575475580000000 ]    mass: 92.906380    reduced_to: 21  - symbol: Nb # 22    coordinates: [  0.673288730000000,  0.750000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 22  - symbol: Nb # 23    coordinates: [  0.656009810000000,  0.367618790000000,  0.136912220000000 ]    mass: 92.906380    reduced_to: 23  - symbol: Nb # 24    coordinates: [  0.656009810000000,  0.367618790000000,  0.363087780000000 ]    mass: 92.906380    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.128632710000000,  0.780922470000000,  0.626922550000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.595032070000000,  0.754199540000000,  0.889520650000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.403956050000000,  0.494419900000000,  0.135650450000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.906134560000000,  0.484481100000000,  0.365072200000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.906134560000000,  0.015518900000000,  0.865072200000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.358445990000000,  0.624532100000000,  0.987179570000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.128548420000000,  0.106484330000000,  0.995611030000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.128548420000000,  0.393515670000000,  0.495611030000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.358445990000000,  0.875467900000000,  0.487179570000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.367871990000000,  0.847193710000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.595032070000000,  0.745800460000000,  0.389520650000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.093865440000000,  0.515518900000000,  0.634927800000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.595032070000000,  0.754199540000000,  0.610479350000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.128548420000000,  0.106484330000000,  0.504388970000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.404967930000000,  0.254199540000000,  0.610479350000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.403956050000000,  0.005580100000000,  0.864349550000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.632128010000000,  0.152806290000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.128632710000000,  0.719077530000000,  0.126922550000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.596043950000000,  0.994419900000000,  0.364349550000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.404967930000000,  0.254199540000000,  0.889520650000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.093865440000000,  0.984481100000000,  0.365072200000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.641554010000000,  0.124532100000000,  0.987179570000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.641554010000000,  0.375467900000000,  0.012820430000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.128632710000000,  0.719077530000000,  0.373077450000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.632128010000000,  0.347193710000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.403956050000000,  0.005580100000000,  0.635650450000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.871451580000000,  0.606484330000000,  0.995611030000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.404967930000000,  0.245800460000000,  0.110479350000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.906134560000000,  0.015518900000000,  0.634927800000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.403956050000000,  0.494419900000000,  0.364349550000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.596043950000000,  0.994419900000000,  0.135650450000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.093865440000000,  0.515518900000000,  0.865072200000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.871451580000000,  0.893515670000000,  0.004388970000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.404967930000000,  0.245800460000000,  0.389520650000000 ]    mass: 15.999400    reduced_to: 58  - symbol: O  # 59    coordinates: [  0.641554010000000,  0.375467900000000,  0.487179570000000 ]    mass: 15.999400    reduced_to: 59  - symbol: O  # 60    coordinates: [  0.093865440000000,  0.984481100000000,  0.134927800000000 ]    mass: 15.999400    reduced_to: 60  - 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