# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7acd75c8-01a3-48c0-96ee-a0ae01406115/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 LaNb7O19 / P321 (150) / materials id 28200](https://mdr.nims.go.jp/datasets/219a5098-ec5c-48b8-ba25-c365ffb000e9)

## 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: "P321"  number: 150  Hall_symbol: "P 3 2\""supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     6.267001970000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.133500980000000,     5.427382910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.239764619999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.680962820000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.514669930000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.283071120000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.023659780000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.716928880000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.485330070000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.319037180000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.976340220000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.050209820000000,  0.428851210000000,  0.790853600000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.378641370000000,  0.949790180000000,  0.790853600000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.571148790000000,  0.621358630000000,  0.790853600000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.042154460000000,  0.418921150000000,  0.403256470000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.376766710000000,  0.957845540000000,  0.403256470000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.581078850000000,  0.623233290000000,  0.403256470000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.957845540000000,  0.376766710000000,  0.596743530000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.418921150000000,  0.042154460000000,  0.596743530000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.245865740000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.245865740000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.754134260000000,  0.754134260000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.999457640000000,  0.750468640000000,  0.306769540000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.249531360000000,  0.248989000000000,  0.306769540000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.751011000000000,  0.000542360000000,  0.306769540000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.753056410000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.246943590000000,  0.246943590000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.753056410000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.000542360000000,  0.751011000000000,  0.693230460000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.248989000000000,  0.249531360000000,  0.693230460000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.750468640000000,  0.999457640000000,  0.693230460000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.383263800000000,  0.438760870000000,  0.905449330000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.561239130000000,  0.944502930000000,  0.905449330000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.055497070000000,  0.616736200000000,  0.905449330000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.438760870000000,  0.383263800000000,  0.094550670000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.616736200000000,  0.055497070000000,  0.094550670000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.944502930000000,  0.561239130000000,  0.094550670000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.621358630000000,  0.571148790000000,  0.209146400000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.428851210000000,  0.050209820000000,  0.209146400000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.949790180000000,  0.378641370000000,  0.209146400000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.623233290000000,  0.581078850000000,  0.596743530000000 ]    mass: 15.999400  - symbol: Nb # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.841416840000000 ]    mass: 92.906380  - symbol: Nb # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.158583160000000 ]    mass: 92.906380  - symbol: Nb # 41    coordinates: [  0.997757920000000,  0.361815180000000,  0.687962600000000 ]    mass: 92.906380  - symbol: Nb # 42    coordinates: [  0.364057280000000,  0.002242080000000,  0.687962600000000 ]    mass: 92.906380  - symbol: Nb # 43    coordinates: [  0.638184820000000,  0.635942720000000,  0.687962600000000 ]    mass: 92.906380  - symbol: Nb # 44    coordinates: [  0.000000000000000,  0.362979960000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 45    coordinates: [  0.362979960000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 46    coordinates: [  0.637020040000000,  0.637020040000000,  0.500000000000000 ]    mass: 92.906380  - symbol: Nb # 47    coordinates: [  0.002242080000000,  0.364057280000000,  0.312037400000000 ]    mass: 92.906380  - symbol: Nb # 48    coordinates: [  0.361815180000000,  0.997757920000000,  0.312037400000000 ]    mass: 92.906380  - symbol: Nb # 49    coordinates: [  0.635942720000000,  0.638184820000000,  0.312037400000000 ]    mass: 92.906380  - symbol: Nb # 50    coordinates: [  0.000000000000000,  0.641231820000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 51    coordinates: [  0.641231820000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380  - symbol: Nb # 52    coordinates: [  0.358768180000000,  0.358768180000000,  0.000000000000000 ]    mass: 92.906380  - symbol: La # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.153488520000000 ]    mass: 138.905470  - symbol: La # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.846511480000000 ]    mass: 138.905470  reciprocal_lattice: # without 2pi  - [     0.159565930374201,     0.092125432734977,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.184250865763956,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.049407689208591 ] # c*unit_cell:  lattice:  - [     6.267001970000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.133500980000000,     5.427382910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.239764619999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.680962820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.514669930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.283071120000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.023659780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.716928880000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.485330070000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.319037180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.976340220000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.050209820000000,  0.428851210000000,  0.790853600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.378641370000000,  0.949790180000000,  0.790853600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.571148790000000,  0.621358630000000,  0.790853600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.042154460000000,  0.418921150000000,  0.403256470000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.376766710000000,  0.957845540000000,  0.403256470000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.581078850000000,  0.623233290000000,  0.403256470000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.957845540000000,  0.376766710000000,  0.596743530000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.418921150000000,  0.042154460000000,  0.596743530000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.245865740000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.245865740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.754134260000000,  0.754134260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.999457640000000,  0.750468640000000,  0.306769540000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.249531360000000,  0.248989000000000,  0.306769540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.751011000000000,  0.000542360000000,  0.306769540000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.753056410000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.246943590000000,  0.246943590000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.753056410000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.000542360000000,  0.751011000000000,  0.693230460000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.248989000000000,  0.249531360000000,  0.693230460000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.750468640000000,  0.999457640000000,  0.693230460000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.383263800000000,  0.438760870000000,  0.905449330000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.561239130000000,  0.944502930000000,  0.905449330000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.055497070000000,  0.616736200000000,  0.905449330000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.438760870000000,  0.383263800000000,  0.094550670000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.616736200000000,  0.055497070000000,  0.094550670000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.944502930000000,  0.561239130000000,  0.094550670000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.621358630000000,  0.571148790000000,  0.209146400000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.428851210000000,  0.050209820000000,  0.209146400000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.949790180000000,  0.378641370000000,  0.209146400000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.623233290000000,  0.581078850000000,  0.596743530000000 ]    mass: 15.999400    reduced_to: 38  - symbol: Nb # 39    coordinates: [  0.333333330000000,  0.666666670000000,  0.841416840000000 ]    mass: 92.906380    reduced_to: 39  - symbol: Nb # 40    coordinates: [  0.666666670000000,  0.333333330000000,  0.158583160000000 ]    mass: 92.906380    reduced_to: 40  - symbol: Nb # 41    coordinates: [  0.997757920000000,  0.361815180000000,  0.687962600000000 ]    mass: 92.906380    reduced_to: 41  - symbol: Nb # 42    coordinates: [  0.364057280000000,  0.002242080000000,  0.687962600000000 ]    mass: 92.906380    reduced_to: 42  - symbol: Nb # 43    coordinates: [  0.638184820000000,  0.635942720000000,  0.687962600000000 ]    mass: 92.906380    reduced_to: 43  - symbol: Nb # 44    coordinates: [  0.000000000000000,  0.362979960000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 44  - symbol: Nb # 45    coordinates: [  0.362979960000000,  0.000000000000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 45  - symbol: Nb # 46    coordinates: [  0.637020040000000,  0.637020040000000,  0.500000000000000 ]    mass: 92.906380    reduced_to: 46  - symbol: Nb # 47    coordinates: [  0.002242080000000,  0.364057280000000,  0.312037400000000 ]    mass: 92.906380    reduced_to: 47  - symbol: Nb # 48    coordinates: [  0.361815180000000,  0.997757920000000,  0.312037400000000 ]    mass: 92.906380    reduced_to: 48  - symbol: Nb # 49    coordinates: [  0.635942720000000,  0.638184820000000,  0.312037400000000 ]    mass: 92.906380    reduced_to: 49  - symbol: Nb # 50    coordinates: [  0.000000000000000,  0.641231820000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 50  - symbol: Nb # 51    coordinates: [  0.641231820000000,  0.000000000000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 51  - symbol: Nb # 52    coordinates: [  0.358768180000000,  0.358768180000000,  0.000000000000000 ]    mass: 92.906380    reduced_to: 52  - symbol: La # 53    coordinates: [  0.333333330000000,  0.666666670000000,  0.153488520000000 ]    mass: 138.905470    reduced_to: 53  - symbol: La # 54    coordinates: [  0.666666670000000,  0.333333330000000,  0.846511480000000 ]    mass: 138.905470    reduced_to: 54supercell:  lattice:  - [     6.267001970000000,     0.000000000000000,     0.000000000000000 ] # a  - [    -3.133500980000000,     5.427382910000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    20.239764619999999 ] # c  points:  - symbol: O  # 1    coordinates: [  0.333333330000000,  0.666666670000000,  0.680962820000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.333333330000000,  0.666666670000000,  0.514669930000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.333333330000000,  0.666666670000000,  0.283071120000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.333333330000000,  0.666666670000000,  0.023659780000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.666666670000000,  0.333333330000000,  0.716928880000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.666666670000000,  0.333333330000000,  0.485330070000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.666666670000000,  0.333333330000000,  0.319037180000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.666666670000000,  0.333333330000000,  0.976340220000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.050209820000000,  0.428851210000000,  0.790853600000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.378641370000000,  0.949790180000000,  0.790853600000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.571148790000000,  0.621358630000000,  0.790853600000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.042154460000000,  0.418921150000000,  0.403256470000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.376766710000000,  0.957845540000000,  0.403256470000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.581078850000000,  0.623233290000000,  0.403256470000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.957845540000000,  0.376766710000000,  0.596743530000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.418921150000000,  0.042154460000000,  0.596743530000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.245865740000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.000000000000000,  0.245865740000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.754134260000000,  0.754134260000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.999457640000000,  0.750468640000000,  0.306769540000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.249531360000000,  0.248989000000000,  0.306769540000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.751011000000000,  0.000542360000000,  0.306769540000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.000000000000000,  0.753056410000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 23  - 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