# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/36d4d6a9-34a9-44ab-a8ad-200e7d16504f/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 MgP2(H8O5)2 / P4_2/nmc (137) / materials id 758660](https://mdr.nims.go.jp/datasets/3bae6afd-ee11-4249-88f9-5dcc910b2174)

## 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: "P4_2/nmc"  number: 137  Hall_symbol: "P 4n 2n -1n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   1 ]primitive_cell:  lattice:  - [     7.147152490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.147152490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.280582860000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000  - symbol: P  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.758393110000000 ]    mass: 30.973762  - symbol: P  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.258393110000000 ]    mass: 30.973762  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.241606890000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.741606890000000 ]    mass: 30.973762  - symbol: H  # 7    coordinates: [  0.317285260000000,  0.795264540000000,  0.442295300000000 ]    mass: 1.007940  - symbol: H  # 8    coordinates: [  0.317285260000000,  0.204735460000000,  0.442295300000000 ]    mass: 1.007940  - symbol: H  # 9    coordinates: [  0.295264540000000,  0.817285260000000,  0.942295300000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.295264540000000,  0.182714740000000,  0.942295300000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.342396010000000,  0.000000000000000,  0.174858970000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.384935230000000,  0.500000000000000,  0.744905040000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.500000000000000,  0.384935230000000,  0.255094960000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.500000000000000,  0.615064770000000,  0.255094960000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.500000000000000,  0.842396010000000,  0.674858970000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.157603990000000,  0.674858970000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.615064770000000,  0.500000000000000,  0.744905040000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.657603990000000,  0.000000000000000,  0.174858970000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.704735460000000,  0.182714740000000,  0.942295300000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.704735460000000,  0.817285260000000,  0.942295300000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.682714740000000,  0.795264540000000,  0.442295300000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.682714740000000,  0.204735460000000,  0.442295300000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.817285260000000,  0.704735460000000,  0.057704700000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.817285260000000,  0.295264540000000,  0.057704700000000 ]    mass: 1.007940  - symbol: H  # 25    coordinates: [  0.795264540000000,  0.682714740000000,  0.557704700000000 ]    mass: 1.007940  - symbol: H  # 26    coordinates: [  0.795264540000000,  0.317285260000000,  0.557704700000000 ]    mass: 1.007940  - symbol: H  # 27    coordinates: [  0.842396010000000,  0.500000000000000,  0.325141030000000 ]    mass: 1.007940  - symbol: H  # 28    coordinates: [  0.884935230000000,  0.000000000000000,  0.755094960000000 ]    mass: 1.007940  - symbol: H  # 29    coordinates: [  0.000000000000000,  0.884935230000000,  0.244905040000000 ]    mass: 1.007940  - symbol: H  # 30    coordinates: [  0.000000000000000,  0.115064770000000,  0.244905040000000 ]    mass: 1.007940  - symbol: H  # 31    coordinates: [  0.000000000000000,  0.342396010000000,  0.825141030000000 ]    mass: 1.007940  - symbol: H  # 32    coordinates: [  0.000000000000000,  0.657603990000000,  0.825141030000000 ]    mass: 1.007940  - symbol: H  # 33    coordinates: [  0.115064770000000,  0.000000000000000,  0.755094960000000 ]    mass: 1.007940  - symbol: H  # 34    coordinates: [  0.157603990000000,  0.500000000000000,  0.325141030000000 ]    mass: 1.007940  - symbol: H  # 35    coordinates: [  0.204735460000000,  0.682714740000000,  0.557704700000000 ]    mass: 1.007940  - symbol: H  # 36    coordinates: [  0.204735460000000,  0.317285260000000,  0.557704700000000 ]    mass: 1.007940  - symbol: H  # 37    coordinates: [  0.182714740000000,  0.704735460000000,  0.057704700000000 ]    mass: 1.007940  - symbol: H  # 38    coordinates: [  0.182714740000000,  0.295264540000000,  0.057704700000000 ]    mass: 1.007940  - symbol: O  # 39    coordinates: [  0.295023270000000,  0.295023270000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.295023270000000,  0.704976730000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.318711740000000,  0.000000000000000,  0.838618570000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.799952600000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.200047400000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.818711740000000,  0.338618570000000 ]    mass: 15.999400  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.181288260000000,  0.338618570000000 ]    mass: 15.999400  - symbol: O  # 46    coordinates: [  0.681288260000000,  0.000000000000000,  0.838618570000000 ]    mass: 15.999400  - symbol: O  # 47    coordinates: [  0.704976730000000,  0.295023270000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 48    coordinates: [  0.704976730000000,  0.704976730000000,  0.000000000000000 ]    mass: 15.999400  - symbol: O  # 49    coordinates: [  0.795023270000000,  0.795023270000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 50    coordinates: [  0.795023270000000,  0.204976730000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 51    coordinates: [  0.818711740000000,  0.500000000000000,  0.661381430000000 ]    mass: 15.999400  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.299952600000000 ]    mass: 15.999400  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.318711740000000,  0.161381430000000 ]    mass: 15.999400  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.681288260000000,  0.161381430000000 ]    mass: 15.999400  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.700047400000000 ]    mass: 15.999400  - symbol: O  # 56    coordinates: [  0.181288260000000,  0.500000000000000,  0.661381430000000 ]    mass: 15.999400  - symbol: O  # 57    coordinates: [  0.204976730000000,  0.795023270000000,  0.500000000000000 ]    mass: 15.999400  - symbol: O  # 58    coordinates: [  0.204976730000000,  0.204976730000000,  0.500000000000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.139915861792393,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.139915861792393,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.097270749491338 ] # c*unit_cell:  lattice:  - [     7.147152490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.147152490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.280582860000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.758393110000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.258393110000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.241606890000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.741606890000000 ]    mass: 30.973762    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.317285260000000,  0.795264540000000,  0.442295300000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.317285260000000,  0.204735460000000,  0.442295300000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.295264540000000,  0.817285260000000,  0.942295300000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.295264540000000,  0.182714740000000,  0.942295300000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.342396010000000,  0.000000000000000,  0.174858970000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.384935230000000,  0.500000000000000,  0.744905040000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.500000000000000,  0.384935230000000,  0.255094960000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.500000000000000,  0.615064770000000,  0.255094960000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.500000000000000,  0.842396010000000,  0.674858970000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.500000000000000,  0.157603990000000,  0.674858970000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.615064770000000,  0.500000000000000,  0.744905040000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.657603990000000,  0.000000000000000,  0.174858970000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.704735460000000,  0.182714740000000,  0.942295300000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.704735460000000,  0.817285260000000,  0.942295300000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.682714740000000,  0.795264540000000,  0.442295300000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.682714740000000,  0.204735460000000,  0.442295300000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.817285260000000,  0.704735460000000,  0.057704700000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.817285260000000,  0.295264540000000,  0.057704700000000 ]    mass: 1.007940    reduced_to: 24  - symbol: H  # 25    coordinates: [  0.795264540000000,  0.682714740000000,  0.557704700000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.795264540000000,  0.317285260000000,  0.557704700000000 ]    mass: 1.007940    reduced_to: 26  - symbol: H  # 27    coordinates: [  0.842396010000000,  0.500000000000000,  0.325141030000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.884935230000000,  0.000000000000000,  0.755094960000000 ]    mass: 1.007940    reduced_to: 28  - symbol: H  # 29    coordinates: [  0.000000000000000,  0.884935230000000,  0.244905040000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.000000000000000,  0.115064770000000,  0.244905040000000 ]    mass: 1.007940    reduced_to: 30  - symbol: H  # 31    coordinates: [  0.000000000000000,  0.342396010000000,  0.825141030000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.000000000000000,  0.657603990000000,  0.825141030000000 ]    mass: 1.007940    reduced_to: 32  - symbol: H  # 33    coordinates: [  0.115064770000000,  0.000000000000000,  0.755094960000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.157603990000000,  0.500000000000000,  0.325141030000000 ]    mass: 1.007940    reduced_to: 34  - symbol: H  # 35    coordinates: [  0.204735460000000,  0.682714740000000,  0.557704700000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.204735460000000,  0.317285260000000,  0.557704700000000 ]    mass: 1.007940    reduced_to: 36  - symbol: H  # 37    coordinates: [  0.182714740000000,  0.704735460000000,  0.057704700000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.182714740000000,  0.295264540000000,  0.057704700000000 ]    mass: 1.007940    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.295023270000000,  0.295023270000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.295023270000000,  0.704976730000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.318711740000000,  0.000000000000000,  0.838618570000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.500000000000000,  0.500000000000000,  0.799952600000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.500000000000000,  0.500000000000000,  0.200047400000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.500000000000000,  0.818711740000000,  0.338618570000000 ]    mass: 15.999400    reduced_to: 44  - symbol: O  # 45    coordinates: [  0.500000000000000,  0.181288260000000,  0.338618570000000 ]    mass: 15.999400    reduced_to: 45  - symbol: O  # 46    coordinates: [  0.681288260000000,  0.000000000000000,  0.838618570000000 ]    mass: 15.999400    reduced_to: 46  - symbol: O  # 47    coordinates: [  0.704976730000000,  0.295023270000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 47  - symbol: O  # 48    coordinates: [  0.704976730000000,  0.704976730000000,  0.000000000000000 ]    mass: 15.999400    reduced_to: 48  - symbol: O  # 49    coordinates: [  0.795023270000000,  0.795023270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 49  - symbol: O  # 50    coordinates: [  0.795023270000000,  0.204976730000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 50  - symbol: O  # 51    coordinates: [  0.818711740000000,  0.500000000000000,  0.661381430000000 ]    mass: 15.999400    reduced_to: 51  - symbol: O  # 52    coordinates: [  0.000000000000000,  0.000000000000000,  0.299952600000000 ]    mass: 15.999400    reduced_to: 52  - symbol: O  # 53    coordinates: [  0.000000000000000,  0.318711740000000,  0.161381430000000 ]    mass: 15.999400    reduced_to: 53  - symbol: O  # 54    coordinates: [  0.000000000000000,  0.681288260000000,  0.161381430000000 ]    mass: 15.999400    reduced_to: 54  - symbol: O  # 55    coordinates: [  0.000000000000000,  0.000000000000000,  0.700047400000000 ]    mass: 15.999400    reduced_to: 55  - symbol: O  # 56    coordinates: [  0.181288260000000,  0.500000000000000,  0.661381430000000 ]    mass: 15.999400    reduced_to: 56  - symbol: O  # 57    coordinates: [  0.204976730000000,  0.795023270000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 57  - symbol: O  # 58    coordinates: [  0.204976730000000,  0.204976730000000,  0.500000000000000 ]    mass: 15.999400    reduced_to: 58supercell:  lattice:  - [     7.147152490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.147152490000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    10.280582860000001 ] # c  points:  - symbol: Mg # 1    coordinates: [  0.500000000000000,  0.500000000000000,  0.000000000000000 ]    mass: 24.305000    reduced_to: 1  - symbol: Mg # 2    coordinates: [  0.000000000000000,  0.000000000000000,  0.500000000000000 ]    mass: 24.305000    reduced_to: 2  - symbol: P  # 3    coordinates: [  0.500000000000000,  0.000000000000000,  0.758393110000000 ]    mass: 30.973762    reduced_to: 3  - symbol: P  # 4    coordinates: [  0.500000000000000,  0.000000000000000,  0.258393110000000 ]    mass: 30.973762    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.000000000000000,  0.500000000000000,  0.241606890000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.000000000000000,  0.500000000000000,  0.741606890000000 ]    mass: 30.973762    reduced_to: 6  - symbol: H  # 7    coordinates: [  0.317285260000000,  0.795264540000000,  0.442295300000000 ]    mass: 1.007940    reduced_to: 7  - symbol: H  # 8    coordinates: [  0.317285260000000,  0.204735460000000,  0.442295300000000 ]    mass: 1.007940    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.295264540000000,  0.817285260000000,  0.942295300000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.295264540000000,  0.182714740000000,  0.942295300000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.342396010000000,  0.000000000000000,  0.174858970000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.384935230000000,  0.500000000000000,  0.744905040000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.500000000000000,  0.384935230000000,  0.255094960000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.500000000000000,  0.615064770000000,  0.255094960000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.500000000000000,  0.842396010000000,  0.674858970000000 ]    mass: 1.007940    reduced_to: 15  - 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