# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/68f2e706-4269-416d-afea-94c7a506223a/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 Zr2P2O9 / Cmce (64) / materials id 27132](https://mdr.nims.go.jp/datasets/96c46502-590d-4ea5-88d8-58d93b293c9b)

## 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: "Cmce"  number: 64  Hall_symbol: "-C 2bc 2"primitive_matrix:- [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [ -0.500000000000000,  0.500000000000000,  0.000000000000000 ]- [  0.000000000000000,  0.000000000000000,  1.000000000000000 ]supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     3.327147770000000,    -4.354032385000000,     0.000000000000000 ] # a  - [     3.327147770000000,     4.354032385000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.893665270000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.564172640000000,  0.435827360000000,  0.377053570000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.935827360000000,  0.064172640000000,  0.877053570000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.435827360000000,  0.564172640000000,  0.622946430000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.064172640000000,  0.935827360000000,  0.122946430000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.861359770000000,  0.138640230000000,  0.272016920000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.638640230000000,  0.361359770000000,  0.772016920000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.985214930000000,  0.366843610000000,  0.084557700000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.514785070000000,  0.133156390000000,  0.584557700000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.366843610000000,  0.985214930000000,  0.915442300000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.133156390000000,  0.514785070000000,  0.415442300000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.014785070000000,  0.633156390000000,  0.915442300000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.485214930000000,  0.866843610000000,  0.415442300000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.633156390000000,  0.014785070000000,  0.084557700000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.866843610000000,  0.485214930000000,  0.584557700000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.361359770000000,  0.638640230000000,  0.227983080000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.138640230000000,  0.861359770000000,  0.727983080000000 ]    mass: 15.999400  - symbol: P  # 19    coordinates: [  0.393549670000000,  0.606450330000000,  0.353093280000000 ]    mass: 30.973762  - symbol: P  # 20    coordinates: [  0.106450330000000,  0.893549670000000,  0.853093280000000 ]    mass: 30.973762  - symbol: P  # 21    coordinates: [  0.606450330000000,  0.393549670000000,  0.646906720000000 ]    mass: 30.973762  - symbol: P  # 22    coordinates: [  0.893549670000000,  0.106450330000000,  0.146906720000000 ]    mass: 30.973762  - symbol: Zr # 23    coordinates: [  0.293746270000000,  0.706253730000000,  0.061873520000000 ]    mass: 91.224000  - symbol: Zr # 24    coordinates: [  0.206253730000000,  0.793746270000000,  0.561873520000000 ]    mass: 91.224000  - symbol: Zr # 25    coordinates: [  0.706253730000000,  0.293746270000000,  0.938126480000000 ]    mass: 91.224000  - symbol: Zr # 26    coordinates: [  0.793746270000000,  0.206253730000000,  0.438126480000000 ]    mass: 91.224000  reciprocal_lattice: # without 2pi  - [     0.150278867836399,    -0.114836077407817,     0.000000000000000 ] # a*  - [     0.150278867836399,     0.114836077407817,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.084078370905759 ] # c*unit_cell:  lattice:  - [     6.654295540000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.708064770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.893665270000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.500000000000000,  0.935827360000000,  0.377053570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.500000000000000,  0.564172640000000,  0.877053570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.500000000000000,  0.064172640000000,  0.622946430000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.500000000000000,  0.435827360000000,  0.122946430000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.500000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.500000000000000,  0.638640230000000,  0.272016920000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.500000000000000,  0.861359770000000,  0.772016920000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.676029270000000,  0.690814340000000,  0.084557700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.323970730000000,  0.809185660000000,  0.584557700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.676029270000000,  0.309185660000000,  0.915442300000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.323970730000000,  0.190814340000000,  0.415442300000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.323970730000000,  0.309185660000000,  0.915442300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.676029270000000,  0.190814340000000,  0.415442300000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.323970730000000,  0.690814340000000,  0.084557700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.676029270000000,  0.809185660000000,  0.584557700000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.500000000000000,  0.138640230000000,  0.227983080000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.500000000000000,  0.361359770000000,  0.727983080000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.000000000000000,  0.435827360000000,  0.377053570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 20    coordinates: [  0.000000000000000,  0.064172640000000,  0.877053570000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 21    coordinates: [  0.000000000000000,  0.564172640000000,  0.622946430000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 22    coordinates: [  0.000000000000000,  0.935827360000000,  0.122946430000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 23    coordinates: [  0.500000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 24    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 25    coordinates: [  0.000000000000000,  0.138640230000000,  0.272016920000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 26    coordinates: [  0.000000000000000,  0.361359770000000,  0.772016920000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 27    coordinates: [  0.176029270000000,  0.190814340000000,  0.084557700000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 28    coordinates: [  0.823970730000000,  0.309185660000000,  0.584557700000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 29    coordinates: [  0.176029270000000,  0.809185660000000,  0.915442300000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 30    coordinates: [  0.823970730000000,  0.690814340000000,  0.415442300000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 31    coordinates: [  0.823970730000000,  0.809185660000000,  0.915442300000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 32    coordinates: [  0.176029270000000,  0.690814340000000,  0.415442300000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 33    coordinates: [  0.823970730000000,  0.190814340000000,  0.084557700000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 34    coordinates: [  0.176029270000000,  0.309185660000000,  0.584557700000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 35    coordinates: [  0.000000000000000,  0.638640230000000,  0.227983080000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 36    coordinates: [  0.000000000000000,  0.861359770000000,  0.727983080000000 ]    mass: 15.999400    reduced_to: 18  - symbol: P  # 37    coordinates: [  0.500000000000000,  0.106450330000000,  0.353093280000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 38    coordinates: [  0.500000000000000,  0.393549670000000,  0.853093280000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 39    coordinates: [  0.500000000000000,  0.893549670000000,  0.646906720000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 40    coordinates: [  0.500000000000000,  0.606450330000000,  0.146906720000000 ]    mass: 30.973762    reduced_to: 40  - symbol: P  # 41    coordinates: [  0.000000000000000,  0.606450330000000,  0.353093280000000 ]    mass: 30.973762    reduced_to: 37  - symbol: P  # 42    coordinates: [  0.000000000000000,  0.893549670000000,  0.853093280000000 ]    mass: 30.973762    reduced_to: 38  - symbol: P  # 43    coordinates: [  0.000000000000000,  0.393549670000000,  0.646906720000000 ]    mass: 30.973762    reduced_to: 39  - symbol: P  # 44    coordinates: [  0.000000000000000,  0.106450330000000,  0.146906720000000 ]    mass: 30.973762    reduced_to: 40  - symbol: Zr # 45    coordinates: [  0.500000000000000,  0.206253730000000,  0.061873520000000 ]    mass: 91.224000    reduced_to: 45  - symbol: Zr # 46    coordinates: [  0.500000000000000,  0.293746270000000,  0.561873520000000 ]    mass: 91.224000    reduced_to: 46  - symbol: Zr # 47    coordinates: [  0.500000000000000,  0.793746270000000,  0.938126480000000 ]    mass: 91.224000    reduced_to: 47  - symbol: Zr # 48    coordinates: [  0.500000000000000,  0.706253730000000,  0.438126480000000 ]    mass: 91.224000    reduced_to: 48  - symbol: Zr # 49    coordinates: [  0.000000000000000,  0.706253730000000,  0.061873520000000 ]    mass: 91.224000    reduced_to: 45  - symbol: Zr # 50    coordinates: [  0.000000000000000,  0.793746270000000,  0.561873520000000 ]    mass: 91.224000    reduced_to: 46  - symbol: Zr # 51    coordinates: [  0.000000000000000,  0.293746270000000,  0.938126480000000 ]    mass: 91.224000    reduced_to: 47  - symbol: Zr # 52    coordinates: [  0.000000000000000,  0.206253730000000,  0.438126480000000 ]    mass: 91.224000    reduced_to: 48supercell:  lattice:  - [    13.308591079999999,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     8.708064770000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    11.893665270000000 ] # c  points:  - symbol: O  # 1    coordinates: [  0.250000000000000,  0.935827360000000,  0.377053570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.750000000000000,  0.935827360000000,  0.377053570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.250000000000000,  0.564172640000000,  0.877053570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.750000000000000,  0.564172640000000,  0.877053570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.250000000000000,  0.064172640000000,  0.622946430000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.750000000000000,  0.064172640000000,  0.622946430000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.250000000000000,  0.435827360000000,  0.122946430000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.750000000000000,  0.435827360000000,  0.122946430000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.250000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.750000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.250000000000000,  0.638640230000000,  0.272016920000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.750000000000000,  0.638640230000000,  0.272016920000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.250000000000000,  0.861359770000000,  0.772016920000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.750000000000000,  0.861359770000000,  0.772016920000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.338014635000000,  0.690814340000000,  0.084557700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.838014635000000,  0.690814340000000,  0.084557700000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.161985365000000,  0.809185660000000,  0.584557700000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.661985365000000,  0.809185660000000,  0.584557700000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.338014635000000,  0.309185660000000,  0.915442300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.838014635000000,  0.309185660000000,  0.915442300000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.161985365000000,  0.190814340000000,  0.415442300000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.661985365000000,  0.190814340000000,  0.415442300000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.161985365000000,  0.309185660000000,  0.915442300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.661985365000000,  0.309185660000000,  0.915442300000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.338014635000000,  0.190814340000000,  0.415442300000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.838014635000000,  0.190814340000000,  0.415442300000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.161985365000000,  0.690814340000000,  0.084557700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.661985365000000,  0.690814340000000,  0.084557700000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.338014635000000,  0.809185660000000,  0.584557700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.838014635000000,  0.809185660000000,  0.584557700000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.250000000000000,  0.138640230000000,  0.227983080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.750000000000000,  0.138640230000000,  0.227983080000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.250000000000000,  0.361359770000000,  0.727983080000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.750000000000000,  0.361359770000000,  0.727983080000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.000000000000000,  0.435827360000000,  0.377053570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 38    coordinates: [  0.500000000000000,  0.435827360000000,  0.377053570000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 39    coordinates: [  0.000000000000000,  0.064172640000000,  0.877053570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 40    coordinates: [  0.500000000000000,  0.064172640000000,  0.877053570000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 41    coordinates: [  0.000000000000000,  0.564172640000000,  0.622946430000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.564172640000000,  0.622946430000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 43    coordinates: [  0.000000000000000,  0.935827360000000,  0.122946430000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.935827360000000,  0.122946430000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 45    coordinates: [  0.250000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 46    coordinates: [  0.750000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 47    coordinates: [  0.000000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 48    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 49    coordinates: [  0.000000000000000,  0.138640230000000,  0.272016920000000 ]    mass: 15.999400    reduced_to: 13  - 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