# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e640db0a-c9a6-4933-acd2-ba5e5009c17b/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 Zn2BiPO6 / Pnma (62) / materials id 554906](https://mdr.nims.go.jp/datasets/f73fde78-a7ed-40e7-8813-666ba177085e)

## 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: "Pnma"  number: 62  Hall_symbol: "-P 2ac 2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   2,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [    11.894019110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.277737230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.822323860000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.908712830000000,  0.250000000000000,  0.701995010000000 ]    mass: 65.380000  - symbol: Zn # 2    coordinates: [  0.591287170000000,  0.750000000000000,  0.201995010000000 ]    mass: 65.380000  - symbol: Zn # 3    coordinates: [  0.602612940000000,  0.750000000000000,  0.806352080000000 ]    mass: 65.380000  - symbol: Zn # 4    coordinates: [  0.091287170000000,  0.750000000000000,  0.298004990000000 ]    mass: 65.380000  - symbol: Zn # 5    coordinates: [  0.408712830000000,  0.250000000000000,  0.798004990000000 ]    mass: 65.380000  - symbol: Zn # 6    coordinates: [  0.397387060000000,  0.250000000000000,  0.193647920000000 ]    mass: 65.380000  - symbol: Zn # 7    coordinates: [  0.102612940000000,  0.750000000000000,  0.693647920000000 ]    mass: 65.380000  - symbol: Zn # 8    coordinates: [  0.897387060000000,  0.250000000000000,  0.306352080000000 ]    mass: 65.380000  - symbol: Bi # 9    coordinates: [  0.899514100000000,  0.750000000000000,  0.984448910000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.399514100000000,  0.750000000000000,  0.515551090000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.600485900000000,  0.250000000000000,  0.484448910000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.100485900000000,  0.250000000000000,  0.015551090000000 ]    mass: 208.980400  - symbol: P  # 13    coordinates: [  0.301133280000000,  0.750000000000000,  0.970427730000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.698866720000000,  0.250000000000000,  0.029572270000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.801133280000000,  0.750000000000000,  0.529572270000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.198866720000000,  0.250000000000000,  0.470427730000000 ]    mass: 30.973762  - symbol: O  # 17    coordinates: [  0.492905080000000,  0.002583720000000,  0.326404010000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.373312040000000,  0.995276020000000,  0.992633910000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.992905080000000,  0.497416280000000,  0.173595990000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.297137430000000,  0.250000000000000,  0.597540220000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.626687960000000,  0.004723980000000,  0.007366090000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.873312040000000,  0.995276020000000,  0.507366090000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.126687960000000,  0.004723980000000,  0.492633910000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.241772290000000,  0.250000000000000,  0.283595710000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.702862570000000,  0.750000000000000,  0.402459780000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.626687960000000,  0.495276020000000,  0.007366090000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.992905080000000,  0.002583720000000,  0.173595990000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.007094920000000,  0.997416280000000,  0.826404010000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.126687960000000,  0.495276020000000,  0.492633910000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.873312040000000,  0.504723980000000,  0.507366090000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.741772290000000,  0.250000000000000,  0.216404290000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.492905080000000,  0.497416280000000,  0.326404010000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.007094920000000,  0.502583720000000,  0.826404010000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.507094920000000,  0.502583720000000,  0.673595990000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.507094920000000,  0.997416280000000,  0.673595990000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.202862570000000,  0.750000000000000,  0.097540220000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.258227710000000,  0.750000000000000,  0.783595710000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.373312040000000,  0.504723980000000,  0.992633910000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.797137430000000,  0.250000000000000,  0.902459780000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.758227710000000,  0.750000000000000,  0.716404290000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.084075869624191,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.189475139898164,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.127839248015998 ] # c*unit_cell:  lattice:  - [    11.894019110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.277737230000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.822323860000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.908712830000000,  0.250000000000000,  0.701995010000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.591287170000000,  0.750000000000000,  0.201995010000000 ]    mass: 65.380000    reduced_to: 2  - symbol: Zn # 3    coordinates: [  0.602612940000000,  0.750000000000000,  0.806352080000000 ]    mass: 65.380000    reduced_to: 3  - symbol: Zn # 4    coordinates: [  0.091287170000000,  0.750000000000000,  0.298004990000000 ]    mass: 65.380000    reduced_to: 4  - symbol: Zn # 5    coordinates: [  0.408712830000000,  0.250000000000000,  0.798004990000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.397387060000000,  0.250000000000000,  0.193647920000000 ]    mass: 65.380000    reduced_to: 6  - symbol: Zn # 7    coordinates: [  0.102612940000000,  0.750000000000000,  0.693647920000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 8    coordinates: [  0.897387060000000,  0.250000000000000,  0.306352080000000 ]    mass: 65.380000    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.899514100000000,  0.750000000000000,  0.984448910000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.399514100000000,  0.750000000000000,  0.515551090000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.600485900000000,  0.250000000000000,  0.484448910000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.100485900000000,  0.250000000000000,  0.015551090000000 ]    mass: 208.980400    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.301133280000000,  0.750000000000000,  0.970427730000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.698866720000000,  0.250000000000000,  0.029572270000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.801133280000000,  0.750000000000000,  0.529572270000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.198866720000000,  0.250000000000000,  0.470427730000000 ]    mass: 30.973762    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.492905080000000,  0.002583720000000,  0.326404010000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.373312040000000,  0.995276020000000,  0.992633910000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.992905080000000,  0.497416280000000,  0.173595990000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.297137430000000,  0.250000000000000,  0.597540220000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.626687960000000,  0.004723980000000,  0.007366090000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.873312040000000,  0.995276020000000,  0.507366090000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.126687960000000,  0.004723980000000,  0.492633910000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.241772290000000,  0.250000000000000,  0.283595710000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.702862570000000,  0.750000000000000,  0.402459780000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.626687960000000,  0.495276020000000,  0.007366090000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.992905080000000,  0.002583720000000,  0.173595990000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.007094920000000,  0.997416280000000,  0.826404010000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.126687960000000,  0.495276020000000,  0.492633910000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.873312040000000,  0.504723980000000,  0.507366090000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.741772290000000,  0.250000000000000,  0.216404290000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.492905080000000,  0.497416280000000,  0.326404010000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.007094920000000,  0.502583720000000,  0.826404010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.507094920000000,  0.502583720000000,  0.673595990000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.507094920000000,  0.997416280000000,  0.673595990000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.202862570000000,  0.750000000000000,  0.097540220000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.258227710000000,  0.750000000000000,  0.783595710000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.373312040000000,  0.504723980000000,  0.992633910000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.797137430000000,  0.250000000000000,  0.902459780000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.758227710000000,  0.750000000000000,  0.716404290000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    11.894019110000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.555474459999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.822323860000000 ] # c  points:  - symbol: Zn # 1    coordinates: [  0.908712830000000,  0.125000000000000,  0.701995010000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 2    coordinates: [  0.908712830000000,  0.625000000000000,  0.701995010000000 ]    mass: 65.380000    reduced_to: 1  - symbol: Zn # 3    coordinates: [  0.591287170000000,  0.375000000000000,  0.201995010000000 ]    mass: 65.380000    reduced_to: 3  - symbol: Zn # 4    coordinates: [  0.591287170000000,  0.875000000000000,  0.201995010000000 ]    mass: 65.380000    reduced_to: 3  - symbol: Zn # 5    coordinates: [  0.602612940000000,  0.375000000000000,  0.806352080000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 6    coordinates: [  0.602612940000000,  0.875000000000000,  0.806352080000000 ]    mass: 65.380000    reduced_to: 5  - symbol: Zn # 7    coordinates: [  0.091287170000000,  0.375000000000000,  0.298004990000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 8    coordinates: [  0.091287170000000,  0.875000000000000,  0.298004990000000 ]    mass: 65.380000    reduced_to: 7  - symbol: Zn # 9    coordinates: [  0.408712830000000,  0.125000000000000,  0.798004990000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 10    coordinates: [  0.408712830000000,  0.625000000000000,  0.798004990000000 ]    mass: 65.380000    reduced_to: 9  - symbol: Zn # 11    coordinates: [  0.397387060000000,  0.125000000000000,  0.193647920000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 12    coordinates: [  0.397387060000000,  0.625000000000000,  0.193647920000000 ]    mass: 65.380000    reduced_to: 11  - symbol: Zn # 13    coordinates: [  0.102612940000000,  0.375000000000000,  0.693647920000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 14    coordinates: [  0.102612940000000,  0.875000000000000,  0.693647920000000 ]    mass: 65.380000    reduced_to: 13  - symbol: Zn # 15    coordinates: [  0.897387060000000,  0.125000000000000,  0.306352080000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Zn # 16    coordinates: [  0.897387060000000,  0.625000000000000,  0.306352080000000 ]    mass: 65.380000    reduced_to: 15  - symbol: Bi # 17    coordinates: [  0.899514100000000,  0.375000000000000,  0.984448910000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.899514100000000,  0.875000000000000,  0.984448910000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 19    coordinates: [  0.399514100000000,  0.375000000000000,  0.515551090000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.399514100000000,  0.875000000000000,  0.515551090000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.600485900000000,  0.125000000000000,  0.484448910000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.600485900000000,  0.625000000000000,  0.484448910000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 23    coordinates: [  0.100485900000000,  0.125000000000000,  0.015551090000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.100485900000000,  0.625000000000000,  0.015551090000000 ]    mass: 208.980400    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.301133280000000,  0.375000000000000,  0.970427730000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.301133280000000,  0.875000000000000,  0.970427730000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.698866720000000,  0.125000000000000,  0.029572270000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.698866720000000,  0.625000000000000,  0.029572270000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.801133280000000,  0.375000000000000,  0.529572270000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.801133280000000,  0.875000000000000,  0.529572270000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.198866720000000,  0.125000000000000,  0.470427730000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.198866720000000,  0.625000000000000,  0.470427730000000 ]    mass: 30.973762    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.492905080000000,  0.001291860000000,  0.326404010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.492905080000000,  0.501291860000000,  0.326404010000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.373312040000000,  0.497638010000000,  0.992633910000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.373312040000000,  0.997638010000000,  0.992633910000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.992905080000000,  0.248708140000000,  0.173595990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.992905080000000,  0.748708140000000,  0.173595990000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.297137430000000,  0.125000000000000,  0.597540220000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.297137430000000,  0.625000000000000,  0.597540220000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.626687960000000,  0.002361990000000,  0.007366090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.626687960000000,  0.502361990000000,  0.007366090000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.873312040000000,  0.497638010000000,  0.507366090000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.873312040000000,  0.997638010000000,  0.507366090000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.126687960000000,  0.002361990000000,  0.492633910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.126687960000000,  0.502361990000000,  0.492633910000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.241772290000000,  0.125000000000000,  0.283595710000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.241772290000000,  0.625000000000000,  0.283595710000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.702862570000000,  0.375000000000000,  0.402459780000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.702862570000000,  0.875000000000000,  0.402459780000000 ]    mass: 15.999400    reduced_to: 49  - 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