# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/63b78bf4-8fc2-4b8e-a979-e897ad8d396b/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 / Cmcm (63) / materials id 555257](https://mdr.nims.go.jp/datasets/e384e3c5-8cb0-4cf9-bc97-ff77956c3ddf)

## 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: "Cmcm"  number: 63  Hall_symbol: "-C 2c 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     3.914089075000000,    -5.962166685000000,     0.000000000000000 ] # a  - [     3.914089075000000,     5.962166685000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.287480440000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.099214050000000,  0.291634950000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.708365050000000,  0.900785950000000,  0.250000000000000 ]    mass: 24.305000  - symbol: Mg # 3    coordinates: [  0.900785950000000,  0.708365050000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Mg # 4    coordinates: [  0.291634950000000,  0.099214050000000,  0.750000000000000 ]    mass: 24.305000  - symbol: Bi # 5    coordinates: [  0.402062420000000,  0.597937580000000,  0.750000000000000 ]    mass: 208.980400  - symbol: Bi # 6    coordinates: [  0.597937580000000,  0.402062420000000,  0.250000000000000 ]    mass: 208.980400  - symbol: P  # 7    coordinates: [  0.197466820000000,  0.802533180000000,  0.250000000000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.802533180000000,  0.197466820000000,  0.750000000000000 ]    mass: 30.973762  - symbol: O  # 9    coordinates: [  0.671512330000000,  0.671512330000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.877275490000000,  0.122724510000000,  0.506946480000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.105562430000000,  0.568598870000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.894437570000000,  0.431401130000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.671512330000000,  0.671512330000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.431401130000000,  0.894437570000000,  0.250000000000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.328487670000000,  0.328487670000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.328487670000000,  0.328487670000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.122724510000000,  0.877275490000000,  0.006946480000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.568598870000000,  0.105562430000000,  0.750000000000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.877275490000000,  0.122724510000000,  0.993053520000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.122724510000000,  0.877275490000000,  0.493053520000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.127743643647149,    -0.083862130399328,     0.000000000000000 ] # a*  - [     0.127743643647149,     0.083862130399328,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.189125995140324 ] # c*unit_cell:  lattice:  - [     7.828178150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.924333369999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     5.287480440000000 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.195424500000000,  0.096210450000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.804575500000000,  0.096210450000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 3    coordinates: [  0.804575500000000,  0.903789550000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.195424500000000,  0.903789550000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Mg # 5    coordinates: [  0.695424500000000,  0.596210450000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 6    coordinates: [  0.304575500000000,  0.596210450000000,  0.250000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: Mg # 7    coordinates: [  0.304575500000000,  0.403789550000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 8    coordinates: [  0.695424500000000,  0.403789550000000,  0.750000000000000 ]    mass: 24.305000    reduced_to: 4  - symbol: Bi # 9    coordinates: [  0.500000000000000,  0.097937580000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 10    coordinates: [  0.500000000000000,  0.902062420000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 10  - symbol: Bi # 11    coordinates: [  0.000000000000000,  0.597937580000000,  0.750000000000000 ]    mass: 208.980400    reduced_to: 9  - symbol: Bi # 12    coordinates: [  0.000000000000000,  0.402062420000000,  0.250000000000000 ]    mass: 208.980400    reduced_to: 10  - symbol: P  # 13    coordinates: [  0.500000000000000,  0.302533180000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.500000000000000,  0.697466820000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 14  - symbol: P  # 15    coordinates: [  0.000000000000000,  0.802533180000000,  0.250000000000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 16    coordinates: [  0.000000000000000,  0.197466820000000,  0.750000000000000 ]    mass: 30.973762    reduced_to: 14  - symbol: O  # 17    coordinates: [  0.671512330000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.622724510000000,  0.506946480000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.337080650000000,  0.231518220000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.662919350000000,  0.768481780000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.671512330000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.662919350000000,  0.231518220000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.328487670000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.328487670000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.500000000000000,  0.377275490000000,  0.006946480000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.337080650000000,  0.768481780000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.500000000000000,  0.622724510000000,  0.993053520000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.500000000000000,  0.377275490000000,  0.493053520000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.171512330000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 30    coordinates: [  0.000000000000000,  0.122724510000000,  0.506946480000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 31    coordinates: [  0.837080650000000,  0.731518220000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 32    coordinates: [  0.162919350000000,  0.268481780000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 33    coordinates: [  0.171512330000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 34    coordinates: [  0.162919350000000,  0.731518220000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 35    coordinates: [  0.828487670000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 36    coordinates: [  0.828487670000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.877275490000000,  0.006946480000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 38    coordinates: [  0.837080650000000,  0.268481780000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.122724510000000,  0.993053520000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 40    coordinates: [  0.000000000000000,  0.877275490000000,  0.493053520000000 ]    mass: 15.999400    reduced_to: 28supercell:  lattice:  - [     7.828178150000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,    11.924333369999999,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.574960880000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.195424500000000,  0.096210450000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.195424500000000,  0.096210450000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 3    coordinates: [  0.804575500000000,  0.096210450000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 4    coordinates: [  0.804575500000000,  0.096210450000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 5    coordinates: [  0.804575500000000,  0.903789550000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 6    coordinates: [  0.804575500000000,  0.903789550000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 7    coordinates: [  0.195424500000000,  0.903789550000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 8    coordinates: [  0.195424500000000,  0.903789550000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 9    coordinates: [  0.695424500000000,  0.596210450000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 10    coordinates: [  0.695424500000000,  0.596210450000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 11    coordinates: [  0.304575500000000,  0.596210450000000,  0.125000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 12    coordinates: [  0.304575500000000,  0.596210450000000,  0.625000000000000 ]    mass: 24.305000    reduced_to: 3  - symbol: Mg # 13    coordinates: [  0.304575500000000,  0.403789550000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 14    coordinates: [  0.304575500000000,  0.403789550000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 5  - symbol: Mg # 15    coordinates: [  0.695424500000000,  0.403789550000000,  0.375000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Mg # 16    coordinates: [  0.695424500000000,  0.403789550000000,  0.875000000000000 ]    mass: 24.305000    reduced_to: 7  - symbol: Bi # 17    coordinates: [  0.500000000000000,  0.097937580000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 18    coordinates: [  0.500000000000000,  0.097937580000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 19    coordinates: [  0.500000000000000,  0.902062420000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 20    coordinates: [  0.500000000000000,  0.902062420000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 21    coordinates: [  0.000000000000000,  0.597937580000000,  0.375000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 22    coordinates: [  0.000000000000000,  0.597937580000000,  0.875000000000000 ]    mass: 208.980400    reduced_to: 17  - symbol: Bi # 23    coordinates: [  0.000000000000000,  0.402062420000000,  0.125000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: Bi # 24    coordinates: [  0.000000000000000,  0.402062420000000,  0.625000000000000 ]    mass: 208.980400    reduced_to: 19  - symbol: P  # 25    coordinates: [  0.500000000000000,  0.302533180000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 26    coordinates: [  0.500000000000000,  0.302533180000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 27    coordinates: [  0.500000000000000,  0.697466820000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 28    coordinates: [  0.500000000000000,  0.697466820000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 29    coordinates: [  0.000000000000000,  0.802533180000000,  0.125000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 30    coordinates: [  0.000000000000000,  0.802533180000000,  0.625000000000000 ]    mass: 30.973762    reduced_to: 25  - symbol: P  # 31    coordinates: [  0.000000000000000,  0.197466820000000,  0.375000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: P  # 32    coordinates: [  0.000000000000000,  0.197466820000000,  0.875000000000000 ]    mass: 30.973762    reduced_to: 27  - symbol: O  # 33    coordinates: [  0.671512330000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.671512330000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.500000000000000,  0.622724510000000,  0.253473240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.500000000000000,  0.622724510000000,  0.753473240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.337080650000000,  0.231518220000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.337080650000000,  0.231518220000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.662919350000000,  0.768481780000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.662919350000000,  0.768481780000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.671512330000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.671512330000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.662919350000000,  0.231518220000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.662919350000000,  0.231518220000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.328487670000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.328487670000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.328487670000000,  0.000000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.328487670000000,  0.000000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.500000000000000,  0.377275490000000,  0.003473240000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.500000000000000,  0.377275490000000,  0.503473240000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 51    coordinates: [  0.337080650000000,  0.768481780000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.337080650000000,  0.768481780000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 53    coordinates: [  0.500000000000000,  0.622724510000000,  0.496526760000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.500000000000000,  0.622724510000000,  0.996526760000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 55    coordinates: [  0.500000000000000,  0.377275490000000,  0.246526760000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.500000000000000,  0.377275490000000,  0.746526760000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 57    coordinates: [  0.171512330000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 58    coordinates: [  0.171512330000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 59    coordinates: [  0.000000000000000,  0.122724510000000,  0.253473240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 60    coordinates: [  0.000000000000000,  0.122724510000000,  0.753473240000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 61    coordinates: [  0.837080650000000,  0.731518220000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 62    coordinates: [  0.837080650000000,  0.731518220000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 63    coordinates: [  0.162919350000000,  0.268481780000000,  0.375000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 64    coordinates: [  0.162919350000000,  0.268481780000000,  0.875000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 65    coordinates: [  0.171512330000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 66    coordinates: [  0.171512330000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 67    coordinates: [  0.162919350000000,  0.731518220000000,  0.125000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 68    coordinates: [  0.162919350000000,  0.731518220000000,  0.625000000000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 69    coordinates: [  0.828487670000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 70    coordinates: [  0.828487670000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 71    coordinates: [  0.828487670000000,  0.500000000000000,  0.250000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 72    coordinates: [  0.828487670000000,  0.500000000000000,  0.750000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 73    coordinates: [  0.000000000000000,  0.877275490000000,  0.003473240000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 74    coordinates: [  0.000000000000000,  0.877275490000000,  0.503473240000000 ]    mass: 15.999400    reduced_to: 49  - 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