# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/4560a0a1-c227-49aa-b9a8-1c4a9f9ce599/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 P2PtO7 / P2_1/c (14) / materials id 29282](https://mdr.nims.go.jp/datasets/5b297c19-b432-40c4-be30-26db5bc6a734)

## 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: "P2_1/c"  number: 14  Hall_symbol: "-P 2ybc"supercell_matrix:- [   2,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.124093090000000,     0.000000000000000,    -0.000070750000000 ] # a  - [     0.000000000000000,     7.929403400000000,     0.000000000000000 ] # b  - [    -3.674720950000000,     0.000000000000000,     8.653999130000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.850164170000000,  0.630987690000000,  0.820184790000000 ]    mass: 15.999400  - symbol: O  # 2    coordinates: [  0.149835830000000,  0.130987690000000,  0.679815210000000 ]    mass: 15.999400  - symbol: O  # 3    coordinates: [  0.149835830000000,  0.369012310000000,  0.179815210000000 ]    mass: 15.999400  - symbol: O  # 4    coordinates: [  0.850164170000000,  0.869012310000000,  0.320184790000000 ]    mass: 15.999400  - symbol: O  # 5    coordinates: [  0.122428560000000,  0.860581410000000,  0.881273220000000 ]    mass: 15.999400  - symbol: O  # 6    coordinates: [  0.877571440000000,  0.360581410000000,  0.618726780000000 ]    mass: 15.999400  - symbol: O  # 7    coordinates: [  0.877571440000000,  0.139418590000000,  0.118726780000000 ]    mass: 15.999400  - symbol: O  # 8    coordinates: [  0.122428560000000,  0.639418590000000,  0.381273220000000 ]    mass: 15.999400  - symbol: O  # 9    coordinates: [  0.057134780000000,  0.686711230000000,  0.653483970000000 ]    mass: 15.999400  - symbol: O  # 10    coordinates: [  0.942865220000000,  0.186711230000000,  0.846516030000000 ]    mass: 15.999400  - symbol: O  # 11    coordinates: [  0.942865220000000,  0.313288770000000,  0.346516030000000 ]    mass: 15.999400  - symbol: O  # 12    coordinates: [  0.057134780000000,  0.813288770000000,  0.153483970000000 ]    mass: 15.999400  - symbol: O  # 13    coordinates: [  0.722459960000000,  0.599424470000000,  0.400966950000000 ]    mass: 15.999400  - symbol: O  # 14    coordinates: [  0.277540040000000,  0.099424470000000,  0.099033050000000 ]    mass: 15.999400  - symbol: O  # 15    coordinates: [  0.277540040000000,  0.400575530000000,  0.599033050000000 ]    mass: 15.999400  - symbol: O  # 16    coordinates: [  0.722459960000000,  0.900575530000000,  0.900966950000000 ]    mass: 15.999400  - symbol: O  # 17    coordinates: [  0.556573890000000,  0.712853480000000,  0.120042420000000 ]    mass: 15.999400  - symbol: O  # 18    coordinates: [  0.443426110000000,  0.212853480000000,  0.379957580000000 ]    mass: 15.999400  - symbol: O  # 19    coordinates: [  0.443426110000000,  0.287146520000000,  0.879957580000000 ]    mass: 15.999400  - symbol: O  # 20    coordinates: [  0.556573890000000,  0.787146520000000,  0.620042420000000 ]    mass: 15.999400  - symbol: O  # 21    coordinates: [  0.499657310000000,  0.862399810000000,  0.323802760000000 ]    mass: 15.999400  - symbol: O  # 22    coordinates: [  0.500342690000000,  0.362399810000000,  0.176197240000000 ]    mass: 15.999400  - symbol: O  # 23    coordinates: [  0.500342690000000,  0.137600190000000,  0.676197240000000 ]    mass: 15.999400  - symbol: O  # 24    coordinates: [  0.499657310000000,  0.637600190000000,  0.823802760000000 ]    mass: 15.999400  - symbol: O  # 25    coordinates: [  0.200034800000000,  0.961991070000000,  0.421786930000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.799965200000000,  0.461991070000000,  0.078213070000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.799965200000000,  0.038008930000000,  0.578213070000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.200034800000000,  0.538008930000000,  0.921786930000000 ]    mass: 15.999400  - symbol: P  # 29    coordinates: [  0.655674040000000,  0.747859480000000,  0.793245060000000 ]    mass: 30.973762  - symbol: P  # 30    coordinates: [  0.344325960000000,  0.247859480000000,  0.706754940000000 ]    mass: 30.973762  - symbol: P  # 31    coordinates: [  0.344325960000000,  0.252140520000000,  0.206754940000000 ]    mass: 30.973762  - symbol: P  # 32    coordinates: [  0.655674040000000,  0.752140520000000,  0.293245060000000 ]    mass: 30.973762  - symbol: P  # 33    coordinates: [  0.068006130000000,  0.679713140000000,  0.819841230000000 ]    mass: 30.973762  - symbol: P  # 34    coordinates: [  0.931993870000000,  0.179713140000000,  0.680158770000000 ]    mass: 30.973762  - symbol: P  # 35    coordinates: [  0.931993870000000,  0.320286860000000,  0.180158770000000 ]    mass: 30.973762  - symbol: P  # 36    coordinates: [  0.068006130000000,  0.820286860000000,  0.319841230000000 ]    mass: 30.973762  - symbol: Pt # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000  - symbol: Pt # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000  - symbol: Pt # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000  - symbol: Pt # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000  reciprocal_lattice: # without 2pi  - [     0.140369336053316,     0.000000000000000,     0.059604598080507 ] # a*  - [     0.000000000000000,     0.126112892679921,     0.000000000000000 ] # b*  - [     0.000001147577019,     0.000000000000000,     0.115554000179951 ] # c*unit_cell:  lattice:  - [     7.124093090000000,     0.000000000000000,    -0.000070750000000 ] # a  - [     0.000000000000000,     7.929403400000000,     0.000000000000000 ] # b  - [    -3.674720950000000,     0.000000000000000,     8.653999130000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.850164170000000,  0.630987690000000,  0.820184790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.149835830000000,  0.130987690000000,  0.679815210000000 ]    mass: 15.999400    reduced_to: 2  - symbol: O  # 3    coordinates: [  0.149835830000000,  0.369012310000000,  0.179815210000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.850164170000000,  0.869012310000000,  0.320184790000000 ]    mass: 15.999400    reduced_to: 4  - symbol: O  # 5    coordinates: [  0.122428560000000,  0.860581410000000,  0.881273220000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.877571440000000,  0.360581410000000,  0.618726780000000 ]    mass: 15.999400    reduced_to: 6  - symbol: O  # 7    coordinates: [  0.877571440000000,  0.139418590000000,  0.118726780000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.122428560000000,  0.639418590000000,  0.381273220000000 ]    mass: 15.999400    reduced_to: 8  - symbol: O  # 9    coordinates: [  0.057134780000000,  0.686711230000000,  0.653483970000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.942865220000000,  0.186711230000000,  0.846516030000000 ]    mass: 15.999400    reduced_to: 10  - symbol: O  # 11    coordinates: [  0.942865220000000,  0.313288770000000,  0.346516030000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.057134780000000,  0.813288770000000,  0.153483970000000 ]    mass: 15.999400    reduced_to: 12  - symbol: O  # 13    coordinates: [  0.722459960000000,  0.599424470000000,  0.400966950000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.277540040000000,  0.099424470000000,  0.099033050000000 ]    mass: 15.999400    reduced_to: 14  - symbol: O  # 15    coordinates: [  0.277540040000000,  0.400575530000000,  0.599033050000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.722459960000000,  0.900575530000000,  0.900966950000000 ]    mass: 15.999400    reduced_to: 16  - symbol: O  # 17    coordinates: [  0.556573890000000,  0.712853480000000,  0.120042420000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.443426110000000,  0.212853480000000,  0.379957580000000 ]    mass: 15.999400    reduced_to: 18  - symbol: O  # 19    coordinates: [  0.443426110000000,  0.287146520000000,  0.879957580000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.556573890000000,  0.787146520000000,  0.620042420000000 ]    mass: 15.999400    reduced_to: 20  - symbol: O  # 21    coordinates: [  0.499657310000000,  0.862399810000000,  0.323802760000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.500342690000000,  0.362399810000000,  0.176197240000000 ]    mass: 15.999400    reduced_to: 22  - symbol: O  # 23    coordinates: [  0.500342690000000,  0.137600190000000,  0.676197240000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.499657310000000,  0.637600190000000,  0.823802760000000 ]    mass: 15.999400    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.200034800000000,  0.961991070000000,  0.421786930000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.799965200000000,  0.461991070000000,  0.078213070000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.799965200000000,  0.038008930000000,  0.578213070000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.200034800000000,  0.538008930000000,  0.921786930000000 ]    mass: 15.999400    reduced_to: 28  - symbol: P  # 29    coordinates: [  0.655674040000000,  0.747859480000000,  0.793245060000000 ]    mass: 30.973762    reduced_to: 29  - symbol: P  # 30    coordinates: [  0.344325960000000,  0.247859480000000,  0.706754940000000 ]    mass: 30.973762    reduced_to: 30  - symbol: P  # 31    coordinates: [  0.344325960000000,  0.252140520000000,  0.206754940000000 ]    mass: 30.973762    reduced_to: 31  - symbol: P  # 32    coordinates: [  0.655674040000000,  0.752140520000000,  0.293245060000000 ]    mass: 30.973762    reduced_to: 32  - symbol: P  # 33    coordinates: [  0.068006130000000,  0.679713140000000,  0.819841230000000 ]    mass: 30.973762    reduced_to: 33  - symbol: P  # 34    coordinates: [  0.931993870000000,  0.179713140000000,  0.680158770000000 ]    mass: 30.973762    reduced_to: 34  - symbol: P  # 35    coordinates: [  0.931993870000000,  0.320286860000000,  0.180158770000000 ]    mass: 30.973762    reduced_to: 35  - symbol: P  # 36    coordinates: [  0.068006130000000,  0.820286860000000,  0.319841230000000 ]    mass: 30.973762    reduced_to: 36  - symbol: Pt # 37    coordinates: [  0.500000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 37  - symbol: Pt # 38    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 38  - symbol: Pt # 39    coordinates: [  0.000000000000000,  0.500000000000000,  0.500000000000000 ]    mass: 195.084000    reduced_to: 39  - symbol: Pt # 40    coordinates: [  0.000000000000000,  0.000000000000000,  0.000000000000000 ]    mass: 195.084000    reduced_to: 40supercell:  lattice:  - [    14.248186179999999,     0.000000000000000,    -0.000141500000000 ] # a  - [     0.000000000000000,     7.929403400000000,     0.000000000000000 ] # b  - [    -3.674720950000000,     0.000000000000000,     8.653999130000001 ] # c  points:  - symbol: O  # 1    coordinates: [  0.425082085000000,  0.630987690000000,  0.820184790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 2    coordinates: [  0.925082085000000,  0.630987690000000,  0.820184790000000 ]    mass: 15.999400    reduced_to: 1  - symbol: O  # 3    coordinates: [  0.074917915000000,  0.130987690000000,  0.679815210000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 4    coordinates: [  0.574917915000000,  0.130987690000000,  0.679815210000000 ]    mass: 15.999400    reduced_to: 3  - symbol: O  # 5    coordinates: [  0.074917915000000,  0.369012310000000,  0.179815210000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 6    coordinates: [  0.574917915000000,  0.369012310000000,  0.179815210000000 ]    mass: 15.999400    reduced_to: 5  - symbol: O  # 7    coordinates: [  0.425082085000000,  0.869012310000000,  0.320184790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 8    coordinates: [  0.925082085000000,  0.869012310000000,  0.320184790000000 ]    mass: 15.999400    reduced_to: 7  - symbol: O  # 9    coordinates: [  0.061214280000000,  0.860581410000000,  0.881273220000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 10    coordinates: [  0.561214280000000,  0.860581410000000,  0.881273220000000 ]    mass: 15.999400    reduced_to: 9  - symbol: O  # 11    coordinates: [  0.438785720000000,  0.360581410000000,  0.618726780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 12    coordinates: [  0.938785720000000,  0.360581410000000,  0.618726780000000 ]    mass: 15.999400    reduced_to: 11  - symbol: O  # 13    coordinates: [  0.438785720000000,  0.139418590000000,  0.118726780000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 14    coordinates: [  0.938785720000000,  0.139418590000000,  0.118726780000000 ]    mass: 15.999400    reduced_to: 13  - symbol: O  # 15    coordinates: [  0.061214280000000,  0.639418590000000,  0.381273220000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 16    coordinates: [  0.561214280000000,  0.639418590000000,  0.381273220000000 ]    mass: 15.999400    reduced_to: 15  - symbol: O  # 17    coordinates: [  0.028567390000000,  0.686711230000000,  0.653483970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 18    coordinates: [  0.528567390000000,  0.686711230000000,  0.653483970000000 ]    mass: 15.999400    reduced_to: 17  - symbol: O  # 19    coordinates: [  0.471432610000000,  0.186711230000000,  0.846516030000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 20    coordinates: [  0.971432610000000,  0.186711230000000,  0.846516030000000 ]    mass: 15.999400    reduced_to: 19  - symbol: O  # 21    coordinates: [  0.471432610000000,  0.313288770000000,  0.346516030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 22    coordinates: [  0.971432610000000,  0.313288770000000,  0.346516030000000 ]    mass: 15.999400    reduced_to: 21  - symbol: O  # 23    coordinates: [  0.028567390000000,  0.813288770000000,  0.153483970000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 24    coordinates: [  0.528567390000000,  0.813288770000000,  0.153483970000000 ]    mass: 15.999400    reduced_to: 23  - symbol: O  # 25    coordinates: [  0.361229980000000,  0.599424470000000,  0.400966950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.861229980000000,  0.599424470000000,  0.400966950000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 27    coordinates: [  0.138770020000000,  0.099424470000000,  0.099033050000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.638770020000000,  0.099424470000000,  0.099033050000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 29    coordinates: [  0.138770020000000,  0.400575530000000,  0.599033050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.638770020000000,  0.400575530000000,  0.599033050000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 31    coordinates: [  0.361229980000000,  0.900575530000000,  0.900966950000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.861229980000000,  0.900575530000000,  0.900966950000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 33    coordinates: [  0.278286945000000,  0.712853480000000,  0.120042420000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.778286945000000,  0.712853480000000,  0.120042420000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 35    coordinates: [  0.221713055000000,  0.212853480000000,  0.379957580000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.721713055000000,  0.212853480000000,  0.379957580000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 37    coordinates: [  0.221713055000000,  0.287146520000000,  0.879957580000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.721713055000000,  0.287146520000000,  0.879957580000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 39    coordinates: [  0.278286945000000,  0.787146520000000,  0.620042420000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.778286945000000,  0.787146520000000,  0.620042420000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 41    coordinates: [  0.249828655000000,  0.862399810000000,  0.323802760000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.749828655000000,  0.862399810000000,  0.323802760000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 43    coordinates: [  0.250171345000000,  0.362399810000000,  0.176197240000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.750171345000000,  0.362399810000000,  0.176197240000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 45    coordinates: [  0.250171345000000,  0.137600190000000,  0.676197240000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.750171345000000,  0.137600190000000,  0.676197240000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 47    coordinates: [  0.249828655000000,  0.637600190000000,  0.823802760000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.749828655000000,  0.637600190000000,  0.823802760000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 49    coordinates: [  0.100017400000000,  0.961991070000000,  0.421786930000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.600017400000000,  0.961991070000000,  0.421786930000000 ]    mass: 15.999400    reduced_to: 49  - 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