# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5c878fd3-3b56-418c-884e-b3e29e47e1a7/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 Nb2Se4O13 / Pc (7) / materials id 29193](https://mdr.nims.go.jp/datasets/b4d6454d-c4d8-467d-b1d8-15a5f07306f0)

## 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: "Pc"  number: 7  Hall_symbol: "P -2yc"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.472310930000001,     0.000000000000000,    -0.061495950000000 ] # a  - [     0.000000000000000,     6.680773790000000,     0.000000000000000 ] # b  - [    -2.538344510000000,     0.000000000000000,     7.147588380000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.631711080000000,  0.902085870000000,  0.496645920000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.631711080000000,  0.097914130000000,  0.996645920000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.819174400000000,  0.410171700000000,  0.305465320000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.819174400000000,  0.589828300000000,  0.805465320000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.724920440000000,  0.749913300000000,  0.134284550000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.724920440000000,  0.250086700000000,  0.634284550000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.407287820000000,  0.422036810000000,  0.341784670000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.407287820000000,  0.577963190000000,  0.841784670000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.582008690000000,  0.465981770000000,  0.187404870000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.582008690000000,  0.534018230000000,  0.687404870000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.406394450000000,  0.788335080000000,  0.163360850000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.406394450000000,  0.211664920000000,  0.663360850000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.231798660000000,  0.003962170000000,  0.729712070000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.231798660000000,  0.996037830000000,  0.229712070000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.052758990000000,  0.706459170000000,  0.723992250000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.052758990000000,  0.293540830000000,  0.223992250000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.042145030000000,  0.710168340000000,  0.076579130000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.042145030000000,  0.289831660000000,  0.576579130000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.865116760000000,  0.979669900000000,  0.550151360000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.865116760000000,  0.020330100000000,  0.050151360000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.050249030000000,  0.078868880000000,  0.898395180000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.050249030000000,  0.921131120000000,  0.398395180000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.214132780000000,  0.512985390000000,  0.998734440000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.214132780000000,  0.487014610000000,  0.498734440000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.384062870000000,  0.791625470000000,  0.507939770000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.384062870000000,  0.208374530000000,  0.007939770000000 ]    mass: 15.999400  - symbol: Se # 27    coordinates: [  0.708519590000000,  0.473758970000000,  0.107204520000000 ]    mass: 78.960000  - symbol: Se # 28    coordinates: [  0.708519590000000,  0.526241030000000,  0.607204520000000 ]    mass: 78.960000  - symbol: Se # 29    coordinates: [  0.717374440000000,  0.922955360000000,  0.943638090000000 ]    mass: 78.960000  - symbol: Se # 30    coordinates: [  0.717374440000000,  0.077044640000000,  0.443638090000000 ]    mass: 78.960000  - symbol: Se # 31    coordinates: [  0.387599130000000,  0.951234760000000,  0.329152940000000 ]    mass: 78.960000  - symbol: Se # 32    coordinates: [  0.387599130000000,  0.048765240000000,  0.829152940000000 ]    mass: 78.960000  - symbol: Se # 33    coordinates: [  0.054940130000000,  0.451679720000000,  0.407503370000000 ]    mass: 78.960000  - symbol: Se # 34    coordinates: [  0.054940130000000,  0.548320280000000,  0.907503370000000 ]    mass: 78.960000  - symbol: Nb # 35    coordinates: [  0.396466640000000,  0.503131730000000,  0.069041950000000 ]    mass: 92.906380  - symbol: Nb # 36    coordinates: [  0.396466640000000,  0.496868270000000,  0.569041950000000 ]    mass: 92.906380  - symbol: Nb # 37    coordinates: [  0.047339040000000,  0.998628290000000,  0.165308750000000 ]    mass: 92.906380  - symbol: Nb # 38    coordinates: [  0.047339040000000,  0.001371710000000,  0.665308750000000 ]    mass: 92.906380  reciprocal_lattice: # without 2pi  - [     0.087332646827424,     0.000000000000000,     0.031014704937186 ] # a*  - [     0.000000000000000,     0.149683259968603,     0.000000000000000 ] # b*  - [     0.000751386873046,     0.000000000000000,     0.140174171409697 ] # c*unit_cell:  lattice:  - [    11.472310930000001,     0.000000000000000,    -0.061495950000000 ] # a  - [     0.000000000000000,     6.680773790000000,     0.000000000000000 ] # b  - [    -2.538344510000000,     0.000000000000000,     7.147588380000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.631711080000000,  0.902085870000000,  0.496645920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.631711080000000,  0.097914130000000,  0.996645920000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.819174400000000,  0.410171700000000,  0.305465320000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.819174400000000,  0.589828300000000,  0.805465320000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.724920440000000,  0.749913300000000,  0.134284550000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.724920440000000,  0.250086700000000,  0.634284550000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.407287820000000,  0.422036810000000,  0.341784670000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.407287820000000,  0.577963190000000,  0.841784670000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.582008690000000,  0.465981770000000,  0.187404870000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.582008690000000,  0.534018230000000,  0.687404870000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.406394450000000,  0.788335080000000,  0.163360850000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.406394450000000,  0.211664920000000,  0.663360850000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.231798660000000,  0.003962170000000,  0.729712070000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.231798660000000,  0.996037830000000,  0.229712070000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.052758990000000,  0.706459170000000,  0.723992250000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.052758990000000,  0.293540830000000,  0.223992250000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.042145030000000,  0.710168340000000,  0.076579130000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.042145030000000,  0.289831660000000,  0.576579130000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.865116760000000,  0.979669900000000,  0.550151360000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.865116760000000,  0.020330100000000,  0.050151360000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.050249030000000,  0.078868880000000,  0.898395180000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.050249030000000,  0.921131120000000,  0.398395180000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.214132780000000,  0.512985390000000,  0.998734440000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.214132780000000,  0.487014610000000,  0.498734440000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.384062870000000,  0.791625470000000,  0.507939770000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.384062870000000,  0.208374530000000,  0.007939770000000 ]    mass: 15.999400    reduced_to: 26  - symbol: Se # 27    coordinates: [  0.708519590000000,  0.473758970000000,  0.107204520000000 ]    mass: 78.960000    reduced_to: 27  - symbol: Se # 28    coordinates: [  0.708519590000000,  0.526241030000000,  0.607204520000000 ]    mass: 78.960000    reduced_to: 28  - symbol: Se # 29    coordinates: [  0.717374440000000,  0.922955360000000,  0.943638090000000 ]    mass: 78.960000    reduced_to: 29  - symbol: Se # 30    coordinates: [  0.717374440000000,  0.077044640000000,  0.443638090000000 ]    mass: 78.960000    reduced_to: 30  - symbol: Se # 31    coordinates: [  0.387599130000000,  0.951234760000000,  0.329152940000000 ]    mass: 78.960000    reduced_to: 31  - symbol: Se # 32    coordinates: [  0.387599130000000,  0.048765240000000,  0.829152940000000 ]    mass: 78.960000    reduced_to: 32  - symbol: Se # 33    coordinates: [  0.054940130000000,  0.451679720000000,  0.407503370000000 ]    mass: 78.960000    reduced_to: 33  - symbol: Se # 34    coordinates: [  0.054940130000000,  0.548320280000000,  0.907503370000000 ]    mass: 78.960000    reduced_to: 34  - symbol: Nb # 35    coordinates: [  0.396466640000000,  0.503131730000000,  0.069041950000000 ]    mass: 92.906380    reduced_to: 35  - symbol: Nb # 36    coordinates: [  0.396466640000000,  0.496868270000000,  0.569041950000000 ]    mass: 92.906380    reduced_to: 36  - symbol: Nb # 37    coordinates: [  0.047339040000000,  0.998628290000000,  0.165308750000000 ]    mass: 92.906380    reduced_to: 37  - symbol: Nb # 38    coordinates: [  0.047339040000000,  0.001371710000000,  0.665308750000000 ]    mass: 92.906380    reduced_to: 38supercell:  lattice:  - [    11.472310930000001,     0.000000000000000,    -0.061495950000000 ] # a  - [     0.000000000000000,    13.361547580000000,     0.000000000000000 ] # b  - [    -2.538344510000000,     0.000000000000000,     7.147588380000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.631711080000000,  0.451042935000000,  0.496645920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.631711080000000,  0.951042935000000,  0.496645920000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.631711080000000,  0.048957065000000,  0.996645920000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.631711080000000,  0.548957065000000,  0.996645920000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.819174400000000,  0.205085850000000,  0.305465320000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.819174400000000,  0.705085850000000,  0.305465320000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.819174400000000,  0.294914150000000,  0.805465320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.819174400000000,  0.794914150000000,  0.805465320000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.724920440000000,  0.374956650000000,  0.134284550000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.724920440000000,  0.874956650000000,  0.134284550000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.724920440000000,  0.125043350000000,  0.634284550000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.724920440000000,  0.625043350000000,  0.634284550000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.407287820000000,  0.211018405000000,  0.341784670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.407287820000000,  0.711018405000000,  0.341784670000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.407287820000000,  0.288981595000000,  0.841784670000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.407287820000000,  0.788981595000000,  0.841784670000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.582008690000000,  0.232990885000000,  0.187404870000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.582008690000000,  0.732990885000000,  0.187404870000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.582008690000000,  0.267009115000000,  0.687404870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.582008690000000,  0.767009115000000,  0.687404870000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.406394450000000,  0.394167540000000,  0.163360850000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.406394450000000,  0.894167540000000,  0.163360850000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.406394450000000,  0.105832460000000,  0.663360850000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.406394450000000,  0.605832460000000,  0.663360850000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.231798660000000,  0.001981085000000,  0.729712070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.231798660000000,  0.501981085000000,  0.729712070000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.231798660000000,  0.498018915000000,  0.229712070000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.231798660000000,  0.998018915000000,  0.229712070000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.052758990000000,  0.353229585000000,  0.723992250000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.052758990000000,  0.853229585000000,  0.723992250000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.052758990000000,  0.146770415000000,  0.223992250000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.052758990000000,  0.646770415000000,  0.223992250000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.042145030000000,  0.355084170000000,  0.076579130000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.042145030000000,  0.855084170000000,  0.076579130000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.042145030000000,  0.144915830000000,  0.576579130000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.042145030000000,  0.644915830000000,  0.576579130000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.865116760000000,  0.489834950000000,  0.550151360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.865116760000000,  0.989834950000000,  0.550151360000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.865116760000000,  0.010165050000000,  0.050151360000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.865116760000000,  0.510165050000000,  0.050151360000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.050249030000000,  0.039434440000000,  0.898395180000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.050249030000000,  0.539434440000000,  0.898395180000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.050249030000000,  0.460565560000000,  0.398395180000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.050249030000000,  0.960565560000000,  0.398395180000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.214132780000000,  0.256492695000000,  0.998734440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.214132780000000,  0.756492695000000,  0.998734440000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.214132780000000,  0.243507305000000,  0.498734440000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.214132780000000,  0.743507305000000,  0.498734440000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.384062870000000,  0.395812735000000,  0.507939770000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.384062870000000,  0.895812735000000,  0.507939770000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.384062870000000,  0.104187265000000,  0.007939770000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.384062870000000,  0.604187265000000,  0.007939770000000 ]    mass: 15.999400    reduced_to: 51  - symbol: Se # 53    coordinates: [  0.708519590000000,  0.236879485000000,  0.107204520000000 ]    mass: 78.960000    reduced_to: 53  - 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