# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c33d20c4-f92e-4b2f-a44d-7ad35caaca99/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 Mg2BiPO6 / Pnma (62) / materials id 558660](https://mdr.nims.go.jp/datasets/cbb2f624-a27f-4cb8-a94e-d960683d8937)

## 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:  - [    11.856186120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.290987440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.840059590000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.099878160000000,  0.750000000000000,  0.311249980000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.593512790000000,  0.750000000000000,  0.795021590000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.093512790000000,  0.750000000000000,  0.704978410000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.400121840000000,  0.250000000000000,  0.811249980000000 ]    mass: 24.305000  - symbol: Mg # 5    coordinates: [  0.906487210000000,  0.250000000000000,  0.295021590000000 ]    mass: 24.305000  - symbol: Mg # 6    coordinates: [  0.406487210000000,  0.250000000000000,  0.204978410000000 ]    mass: 24.305000  - symbol: Mg # 7    coordinates: [  0.900121840000000,  0.250000000000000,  0.688750020000000 ]    mass: 24.305000  - symbol: Mg # 8    coordinates: [  0.599878160000000,  0.750000000000000,  0.188750020000000 ]    mass: 24.305000  - symbol: Bi # 9    coordinates: [  0.098099050000000,  0.250000000000000,  0.987606660000000 ]    mass: 208.980400  - symbol: Bi # 10    coordinates: [  0.598099050000000,  0.250000000000000,  0.512393340000000 ]    mass: 208.980400  - symbol: Bi # 11    coordinates: [  0.901900950000000,  0.750000000000000,  0.012393340000000 ]    mass: 208.980400  - symbol: Bi # 12    coordinates: [  0.401900950000000,  0.750000000000000,  0.487606660000000 ]    mass: 208.980400  - symbol: P  # 13    coordinates: [  0.301783920000000,  0.750000000000000,  0.025401640000000 ]    mass: 30.973762  - symbol: P  # 14    coordinates: [  0.198216080000000,  0.250000000000000,  0.525401640000000 ]    mass: 30.973762  - symbol: P  # 15    coordinates: [  0.698216080000000,  0.250000000000000,  0.974598360000000 ]    mass: 30.973762  - symbol: P  # 16    coordinates: [  0.801783920000000,  0.750000000000000,  0.474598360000000 ]    mass: 30.973762  - symbol: O  # 17    coordinates: [  0.993342920000000,  0.497796320000000,  0.826951230000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.006657080000000,  0.502203680000000,  0.173048770000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.993342920000000,  0.002203680000000,  0.826951230000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.124793610000000,  0.006365690000000,  0.507898410000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.375206390000000,  0.993634310000000,  0.007898410000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.290380480000000,  0.250000000000000,  0.388291980000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.751385910000000,  0.750000000000000,  0.293507680000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.709619520000000,  0.750000000000000,  0.611708020000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.748614090000000,  0.250000000000000,  0.793507680000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.790380480000000,  0.250000000000000,  0.111708020000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.624793610000000,  0.493634310000000,  0.992101590000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.506657080000000,  0.997796320000000,  0.326951230000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.006657080000000,  0.997796320000000,  0.173048770000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.624793610000000,  0.006365690000000,  0.992101590000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.493342920000000,  0.002203680000000,  0.673048770000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.875206390000000,  0.506365690000000,  0.492101590000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.248614090000000,  0.250000000000000,  0.706492320000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.251385910000000,  0.750000000000000,  0.206492320000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.493342920000000,  0.497796320000000,  0.673048770000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.124793610000000,  0.493634310000000,  0.507898410000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.875206390000000,  0.993634310000000,  0.492101590000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.209619520000000,  0.750000000000000,  0.888291980000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.375206390000000,  0.506365690000000,  0.007898410000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.506657080000000,  0.502203680000000,  0.326951230000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.084344155015677,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.189000637657911,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.127550050930161 ] # c*unit_cell:  lattice:  - [    11.856186120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     5.290987440000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.840059590000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.099878160000000,  0.750000000000000,  0.311249980000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.593512790000000,  0.750000000000000,  0.795021590000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.093512790000000,  0.750000000000000,  0.704978410000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.400121840000000,  0.250000000000000,  0.811249980000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.906487210000000,  0.250000000000000,  0.295021590000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.406487210000000,  0.250000000000000,  0.204978410000000 ]    mass: 24.305000    reduced_to: 6  - symbol: Mg # 7    coordinates: [  0.900121840000000,  0.250000000000000,  0.688750020000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.599878160000000,  0.750000000000000,  0.188750020000000 ]    mass: 24.305000    reduced_to: 8  - symbol: Bi # 9    coordinates: [  0.098099050000000,  0.250000000000000,  0.987606660000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.598099050000000,  0.250000000000000,  0.512393340000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.901900950000000,  0.750000000000000,  0.012393340000000 ]    mass: 208.980400    reduced_to: 11  - symbol: Bi # 12    coordinates: [  0.401900950000000,  0.750000000000000,  0.487606660000000 ]    mass: 208.980400    reduced_to: 12  - symbol: P  # 13    coordinates: [  0.301783920000000,  0.750000000000000,  0.025401640000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.198216080000000,  0.250000000000000,  0.525401640000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.698216080000000,  0.250000000000000,  0.974598360000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.801783920000000,  0.750000000000000,  0.474598360000000 ]    mass: 30.973762    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.993342920000000,  0.497796320000000,  0.826951230000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.006657080000000,  0.502203680000000,  0.173048770000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.993342920000000,  0.002203680000000,  0.826951230000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.124793610000000,  0.006365690000000,  0.507898410000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.375206390000000,  0.993634310000000,  0.007898410000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.290380480000000,  0.250000000000000,  0.388291980000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.751385910000000,  0.750000000000000,  0.293507680000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.709619520000000,  0.750000000000000,  0.611708020000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.748614090000000,  0.250000000000000,  0.793507680000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.790380480000000,  0.250000000000000,  0.111708020000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.624793610000000,  0.493634310000000,  0.992101590000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.506657080000000,  0.997796320000000,  0.326951230000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.006657080000000,  0.997796320000000,  0.173048770000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.624793610000000,  0.006365690000000,  0.992101590000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.493342920000000,  0.002203680000000,  0.673048770000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.875206390000000,  0.506365690000000,  0.492101590000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.248614090000000,  0.250000000000000,  0.706492320000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.251385910000000,  0.750000000000000,  0.206492320000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.493342920000000,  0.497796320000000,  0.673048770000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.124793610000000,  0.493634310000000,  0.507898410000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.875206390000000,  0.993634310000000,  0.492101590000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.209619520000000,  0.750000000000000,  0.888291980000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.375206390000000,  0.506365690000000,  0.007898410000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.506657080000000,  0.502203680000000,  0.326951230000000 ]    mass: 15.999400    reduced_to: 40supercell:  lattice:  - [    11.856186120000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    10.581974880000001,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.840059590000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.099878160000000,  0.375000000000000,  0.311249980000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.099878160000000,  0.875000000000000,  0.311249980000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.593512790000000,  0.375000000000000,  0.795021590000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.593512790000000,  0.875000000000000,  0.795021590000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 5    coordinates: [  0.093512790000000,  0.375000000000000,  0.704978410000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.093512790000000,  0.875000000000000,  0.704978410000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 7    coordinates: [  0.400121840000000,  0.125000000000000,  0.811249980000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.400121840000000,  0.625000000000000,  0.811249980000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 9    coordinates: [  0.906487210000000,  0.125000000000000,  0.295021590000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 10    coordinates: [  0.906487210000000,  0.625000000000000,  0.295021590000000 ]    mass: 24.305000    reduced_to: 9  - symbol: Mg # 11    coordinates: [  0.406487210000000,  0.125000000000000,  0.204978410000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 12    coordinates: [  0.406487210000000,  0.625000000000000,  0.204978410000000 ]    mass: 24.305000    reduced_to: 11  - symbol: Mg # 13    coordinates: [  0.900121840000000,  0.125000000000000,  0.688750020000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 14    coordinates: [  0.900121840000000,  0.625000000000000,  0.688750020000000 ]    mass: 24.305000    reduced_to: 13  - symbol: Mg # 15    coordinates: [  0.599878160000000,  0.375000000000000,  0.188750020000000 ]    mass: 24.305000    reduced_to: 15  - symbol: Mg # 16    coordinates: [  0.599878160000000,  0.875000000000000,  0.188750020000000 ]    mass: 24.305000    reduced_to: 15  - symbol: Bi # 17    coordinates: [  0.098099050000000,  0.125000000000000,  0.987606660000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.098099050000000,  0.625000000000000,  0.987606660000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 19    coordinates: [  0.598099050000000,  0.125000000000000,  0.512393340000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.598099050000000,  0.625000000000000,  0.512393340000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.901900950000000,  0.375000000000000,  0.012393340000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 22    coordinates: [  0.901900950000000,  0.875000000000000,  0.012393340000000 ]    mass: 208.980400    reduced_to: 21  - symbol: Bi # 23    coordinates: [  0.401900950000000,  0.375000000000000,  0.487606660000000 ]    mass: 208.980400    reduced_to: 23  - symbol: Bi # 24    coordinates: [  0.401900950000000,  0.875000000000000,  0.487606660000000 ]    mass: 208.980400    reduced_to: 23  - symbol: P  # 25    coordinates: [  0.301783920000000,  0.375000000000000,  0.025401640000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.301783920000000,  0.875000000000000,  0.025401640000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.198216080000000,  0.125000000000000,  0.525401640000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.198216080000000,  0.625000000000000,  0.525401640000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.698216080000000,  0.125000000000000,  0.974598360000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.698216080000000,  0.625000000000000,  0.974598360000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 31    coordinates: [  0.801783920000000,  0.375000000000000,  0.474598360000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.801783920000000,  0.875000000000000,  0.474598360000000 ]    mass: 30.973762    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.993342920000000,  0.248898160000000,  0.826951230000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.993342920000000,  0.748898160000000,  0.826951230000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.006657080000000,  0.251101840000000,  0.173048770000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.006657080000000,  0.751101840000000,  0.173048770000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.993342920000000,  0.001101840000000,  0.826951230000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.993342920000000,  0.501101840000000,  0.826951230000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.124793610000000,  0.003182845000000,  0.507898410000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.124793610000000,  0.503182845000000,  0.507898410000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.375206390000000,  0.496817155000000,  0.007898410000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.375206390000000,  0.996817155000000,  0.007898410000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.290380480000000,  0.125000000000000,  0.388291980000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.290380480000000,  0.625000000000000,  0.388291980000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.751385910000000,  0.375000000000000,  0.293507680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.751385910000000,  0.875000000000000,  0.293507680000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.709619520000000,  0.375000000000000,  0.611708020000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.709619520000000,  0.875000000000000,  0.611708020000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.748614090000000,  0.125000000000000,  0.793507680000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.748614090000000,  0.625000000000000,  0.793507680000000 ]    mass: 15.999400    reduced_to: 49  - 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