# Fileset

[phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/5b99f94e-78ef-470f-a243-338c85bd919f/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 NaPH4O5 / Pna2_1 (33) / materials id 554288](https://mdr.nims.go.jp/datasets/a815c062-2831-4cf2-be1e-0cdbc64f8e31)

## 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: "Pna2_1"  number: 33  Hall_symbol: "P 2c -2n"supercell_matrix:- [   1,   0,   0 ]- [   0,   1,   0 ]- [   0,   0,   2 ]primitive_cell:  lattice:  - [     7.547101490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.724595380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.457331530000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.004856310000000,  0.985041440000000,  0.980395670000000 ]    mass: 22.989769  - symbol: Na # 2    coordinates: [  0.495143690000000,  0.485041440000000,  0.480395670000000 ]    mass: 22.989769  - symbol: Na # 3    coordinates: [  0.504856310000000,  0.514958560000000,  0.980395670000000 ]    mass: 22.989769  - symbol: Na # 4    coordinates: [  0.995143690000000,  0.014958560000000,  0.480395670000000 ]    mass: 22.989769  - symbol: P  # 5    coordinates: [  0.879375670000000,  0.379143920000000,  0.745524720000000 ]    mass: 30.973762  - symbol: P  # 6    coordinates: [  0.620624330000000,  0.879143920000000,  0.245524720000000 ]    mass: 30.973762  - symbol: P  # 7    coordinates: [  0.379375670000000,  0.120856080000000,  0.745524720000000 ]    mass: 30.973762  - symbol: P  # 8    coordinates: [  0.120624330000000,  0.620856080000000,  0.245524720000000 ]    mass: 30.973762  - symbol: H  # 9    coordinates: [  0.695199240000000,  0.227640890000000,  0.212245490000000 ]    mass: 1.007940  - symbol: H  # 10    coordinates: [  0.304800760000000,  0.772359110000000,  0.712245490000000 ]    mass: 1.007940  - symbol: H  # 11    coordinates: [  0.290650350000000,  0.842920590000000,  0.343886100000000 ]    mass: 1.007940  - symbol: H  # 12    coordinates: [  0.790650350000000,  0.657079410000000,  0.343886100000000 ]    mass: 1.007940  - symbol: H  # 13    coordinates: [  0.778411430000000,  0.411331640000000,  0.227812140000000 ]    mass: 1.007940  - symbol: H  # 14    coordinates: [  0.804800760000000,  0.727640890000000,  0.712245490000000 ]    mass: 1.007940  - symbol: H  # 15    coordinates: [  0.721588570000000,  0.911331640000000,  0.727812140000000 ]    mass: 1.007940  - symbol: H  # 16    coordinates: [  0.447772120000000,  0.097320900000000,  0.460224110000000 ]    mass: 1.007940  - symbol: H  # 17    coordinates: [  0.221588570000000,  0.588668360000000,  0.727812140000000 ]    mass: 1.007940  - symbol: H  # 18    coordinates: [  0.052227880000000,  0.597320900000000,  0.960224110000000 ]    mass: 1.007940  - symbol: H  # 19    coordinates: [  0.195199240000000,  0.272359110000000,  0.212245490000000 ]    mass: 1.007940  - symbol: H  # 20    coordinates: [  0.552227880000000,  0.902679100000000,  0.960224110000000 ]    mass: 1.007940  - symbol: H  # 21    coordinates: [  0.209349650000000,  0.342920590000000,  0.843886100000000 ]    mass: 1.007940  - symbol: H  # 22    coordinates: [  0.278411430000000,  0.088668360000000,  0.227812140000000 ]    mass: 1.007940  - symbol: H  # 23    coordinates: [  0.709349650000000,  0.157079410000000,  0.843886100000000 ]    mass: 1.007940  - symbol: H  # 24    coordinates: [  0.947772120000000,  0.402679100000000,  0.460224110000000 ]    mass: 1.007940  - symbol: O  # 25    coordinates: [  0.271259600000000,  0.493104480000000,  0.235823030000000 ]    mass: 15.999400  - symbol: O  # 26    coordinates: [  0.069418780000000,  0.695430350000000,  0.054859700000000 ]    mass: 15.999400  - symbol: O  # 27    coordinates: [  0.663124520000000,  0.352880130000000,  0.211652130000000 ]    mass: 15.999400  - symbol: O  # 28    coordinates: [  0.334710410000000,  0.286730630000000,  0.858405920000000 ]    mass: 15.999400  - symbol: O  # 29    coordinates: [  0.728740400000000,  0.506895520000000,  0.735823030000000 ]    mass: 15.999400  - symbol: O  # 30    coordinates: [  0.550681000000000,  0.046122000000000,  0.829470980000000 ]    mass: 15.999400  - symbol: O  # 31    coordinates: [  0.836875480000000,  0.852880130000000,  0.711652130000000 ]    mass: 15.999400  - symbol: O  # 32    coordinates: [  0.569418780000000,  0.804569650000000,  0.054859700000000 ]    mass: 15.999400  - symbol: O  # 33    coordinates: [  0.336875480000000,  0.647119870000000,  0.711652130000000 ]    mass: 15.999400  - symbol: O  # 34    coordinates: [  0.771259600000000,  0.006895520000000,  0.235823030000000 ]    mass: 15.999400  - symbol: O  # 35    coordinates: [  0.449319000000000,  0.953878000000000,  0.329470980000000 ]    mass: 15.999400  - symbol: O  # 36    coordinates: [  0.228740400000000,  0.993104480000000,  0.735823030000000 ]    mass: 15.999400  - symbol: O  # 37    coordinates: [  0.050681000000000,  0.453878000000000,  0.829470980000000 ]    mass: 15.999400  - symbol: O  # 38    coordinates: [  0.834710410000000,  0.213269370000000,  0.858405920000000 ]    mass: 15.999400  - symbol: O  # 39    coordinates: [  0.430581220000000,  0.195430350000000,  0.554859700000000 ]    mass: 15.999400  - symbol: O  # 40    coordinates: [  0.665289590000000,  0.713269370000000,  0.358405920000000 ]    mass: 15.999400  - symbol: O  # 41    coordinates: [  0.930581220000000,  0.304569650000000,  0.554859700000000 ]    mass: 15.999400  - symbol: O  # 42    coordinates: [  0.163124520000000,  0.147119870000000,  0.211652130000000 ]    mass: 15.999400  - symbol: O  # 43    coordinates: [  0.165289590000000,  0.786730630000000,  0.358405920000000 ]    mass: 15.999400  - symbol: O  # 44    coordinates: [  0.949319000000000,  0.546122000000000,  0.329470980000000 ]    mass: 15.999400  reciprocal_lattice: # without 2pi  - [     0.132501199477046,     0.000000000000000,     0.000000000000000 ] # a*  - [     0.000000000000000,     0.129456618865647,     0.000000000000000 ] # b*  - [     0.000000000000000,     0.000000000000000,     0.134096224095323 ] # c*unit_cell:  lattice:  - [     7.547101490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.724595380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,     7.457331530000000 ] # c  points:  - symbol: Na # 1    coordinates: [  0.004856310000000,  0.985041440000000,  0.980395670000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.495143690000000,  0.485041440000000,  0.480395670000000 ]    mass: 22.989769    reduced_to: 2  - symbol: Na # 3    coordinates: [  0.504856310000000,  0.514958560000000,  0.980395670000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.995143690000000,  0.014958560000000,  0.480395670000000 ]    mass: 22.989769    reduced_to: 4  - symbol: P  # 5    coordinates: [  0.879375670000000,  0.379143920000000,  0.745524720000000 ]    mass: 30.973762    reduced_to: 5  - symbol: P  # 6    coordinates: [  0.620624330000000,  0.879143920000000,  0.245524720000000 ]    mass: 30.973762    reduced_to: 6  - symbol: P  # 7    coordinates: [  0.379375670000000,  0.120856080000000,  0.745524720000000 ]    mass: 30.973762    reduced_to: 7  - symbol: P  # 8    coordinates: [  0.120624330000000,  0.620856080000000,  0.245524720000000 ]    mass: 30.973762    reduced_to: 8  - symbol: H  # 9    coordinates: [  0.695199240000000,  0.227640890000000,  0.212245490000000 ]    mass: 1.007940    reduced_to: 9  - symbol: H  # 10    coordinates: [  0.304800760000000,  0.772359110000000,  0.712245490000000 ]    mass: 1.007940    reduced_to: 10  - symbol: H  # 11    coordinates: [  0.290650350000000,  0.842920590000000,  0.343886100000000 ]    mass: 1.007940    reduced_to: 11  - symbol: H  # 12    coordinates: [  0.790650350000000,  0.657079410000000,  0.343886100000000 ]    mass: 1.007940    reduced_to: 12  - symbol: H  # 13    coordinates: [  0.778411430000000,  0.411331640000000,  0.227812140000000 ]    mass: 1.007940    reduced_to: 13  - symbol: H  # 14    coordinates: [  0.804800760000000,  0.727640890000000,  0.712245490000000 ]    mass: 1.007940    reduced_to: 14  - symbol: H  # 15    coordinates: [  0.721588570000000,  0.911331640000000,  0.727812140000000 ]    mass: 1.007940    reduced_to: 15  - symbol: H  # 16    coordinates: [  0.447772120000000,  0.097320900000000,  0.460224110000000 ]    mass: 1.007940    reduced_to: 16  - symbol: H  # 17    coordinates: [  0.221588570000000,  0.588668360000000,  0.727812140000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.052227880000000,  0.597320900000000,  0.960224110000000 ]    mass: 1.007940    reduced_to: 18  - symbol: H  # 19    coordinates: [  0.195199240000000,  0.272359110000000,  0.212245490000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.552227880000000,  0.902679100000000,  0.960224110000000 ]    mass: 1.007940    reduced_to: 20  - symbol: H  # 21    coordinates: [  0.209349650000000,  0.342920590000000,  0.843886100000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.278411430000000,  0.088668360000000,  0.227812140000000 ]    mass: 1.007940    reduced_to: 22  - symbol: H  # 23    coordinates: [  0.709349650000000,  0.157079410000000,  0.843886100000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.947772120000000,  0.402679100000000,  0.460224110000000 ]    mass: 1.007940    reduced_to: 24  - symbol: O  # 25    coordinates: [  0.271259600000000,  0.493104480000000,  0.235823030000000 ]    mass: 15.999400    reduced_to: 25  - symbol: O  # 26    coordinates: [  0.069418780000000,  0.695430350000000,  0.054859700000000 ]    mass: 15.999400    reduced_to: 26  - symbol: O  # 27    coordinates: [  0.663124520000000,  0.352880130000000,  0.211652130000000 ]    mass: 15.999400    reduced_to: 27  - symbol: O  # 28    coordinates: [  0.334710410000000,  0.286730630000000,  0.858405920000000 ]    mass: 15.999400    reduced_to: 28  - symbol: O  # 29    coordinates: [  0.728740400000000,  0.506895520000000,  0.735823030000000 ]    mass: 15.999400    reduced_to: 29  - symbol: O  # 30    coordinates: [  0.550681000000000,  0.046122000000000,  0.829470980000000 ]    mass: 15.999400    reduced_to: 30  - symbol: O  # 31    coordinates: [  0.836875480000000,  0.852880130000000,  0.711652130000000 ]    mass: 15.999400    reduced_to: 31  - symbol: O  # 32    coordinates: [  0.569418780000000,  0.804569650000000,  0.054859700000000 ]    mass: 15.999400    reduced_to: 32  - symbol: O  # 33    coordinates: [  0.336875480000000,  0.647119870000000,  0.711652130000000 ]    mass: 15.999400    reduced_to: 33  - symbol: O  # 34    coordinates: [  0.771259600000000,  0.006895520000000,  0.235823030000000 ]    mass: 15.999400    reduced_to: 34  - symbol: O  # 35    coordinates: [  0.449319000000000,  0.953878000000000,  0.329470980000000 ]    mass: 15.999400    reduced_to: 35  - symbol: O  # 36    coordinates: [  0.228740400000000,  0.993104480000000,  0.735823030000000 ]    mass: 15.999400    reduced_to: 36  - symbol: O  # 37    coordinates: [  0.050681000000000,  0.453878000000000,  0.829470980000000 ]    mass: 15.999400    reduced_to: 37  - symbol: O  # 38    coordinates: [  0.834710410000000,  0.213269370000000,  0.858405920000000 ]    mass: 15.999400    reduced_to: 38  - symbol: O  # 39    coordinates: [  0.430581220000000,  0.195430350000000,  0.554859700000000 ]    mass: 15.999400    reduced_to: 39  - symbol: O  # 40    coordinates: [  0.665289590000000,  0.713269370000000,  0.358405920000000 ]    mass: 15.999400    reduced_to: 40  - symbol: O  # 41    coordinates: [  0.930581220000000,  0.304569650000000,  0.554859700000000 ]    mass: 15.999400    reduced_to: 41  - symbol: O  # 42    coordinates: [  0.163124520000000,  0.147119870000000,  0.211652130000000 ]    mass: 15.999400    reduced_to: 42  - symbol: O  # 43    coordinates: [  0.165289590000000,  0.786730630000000,  0.358405920000000 ]    mass: 15.999400    reduced_to: 43  - symbol: O  # 44    coordinates: [  0.949319000000000,  0.546122000000000,  0.329470980000000 ]    mass: 15.999400    reduced_to: 44supercell:  lattice:  - [     7.547101490000000,     0.000000000000000,     0.000000000000000 ] # a  - [     0.000000000000000,     7.724595380000000,     0.000000000000000 ] # b  - [     0.000000000000000,     0.000000000000000,    14.914663060000001 ] # c  points:  - symbol: Na # 1    coordinates: [  0.004856310000000,  0.985041440000000,  0.490197835000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 2    coordinates: [  0.004856310000000,  0.985041440000000,  0.990197835000000 ]    mass: 22.989769    reduced_to: 1  - symbol: Na # 3    coordinates: [  0.495143690000000,  0.485041440000000,  0.240197835000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 4    coordinates: [  0.495143690000000,  0.485041440000000,  0.740197835000000 ]    mass: 22.989769    reduced_to: 3  - symbol: Na # 5    coordinates: [  0.504856310000000,  0.514958560000000,  0.490197835000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 6    coordinates: [  0.504856310000000,  0.514958560000000,  0.990197835000000 ]    mass: 22.989769    reduced_to: 5  - symbol: Na # 7    coordinates: [  0.995143690000000,  0.014958560000000,  0.240197835000000 ]    mass: 22.989769    reduced_to: 7  - symbol: Na # 8    coordinates: [  0.995143690000000,  0.014958560000000,  0.740197835000000 ]    mass: 22.989769    reduced_to: 7  - symbol: P  # 9    coordinates: [  0.879375670000000,  0.379143920000000,  0.372762360000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 10    coordinates: [  0.879375670000000,  0.379143920000000,  0.872762360000000 ]    mass: 30.973762    reduced_to: 9  - symbol: P  # 11    coordinates: [  0.620624330000000,  0.879143920000000,  0.122762360000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 12    coordinates: [  0.620624330000000,  0.879143920000000,  0.622762360000000 ]    mass: 30.973762    reduced_to: 11  - symbol: P  # 13    coordinates: [  0.379375670000000,  0.120856080000000,  0.372762360000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 14    coordinates: [  0.379375670000000,  0.120856080000000,  0.872762360000000 ]    mass: 30.973762    reduced_to: 13  - symbol: P  # 15    coordinates: [  0.120624330000000,  0.620856080000000,  0.122762360000000 ]    mass: 30.973762    reduced_to: 15  - symbol: P  # 16    coordinates: [  0.120624330000000,  0.620856080000000,  0.622762360000000 ]    mass: 30.973762    reduced_to: 15  - symbol: H  # 17    coordinates: [  0.695199240000000,  0.227640890000000,  0.106122745000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 18    coordinates: [  0.695199240000000,  0.227640890000000,  0.606122745000000 ]    mass: 1.007940    reduced_to: 17  - symbol: H  # 19    coordinates: [  0.304800760000000,  0.772359110000000,  0.356122745000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 20    coordinates: [  0.304800760000000,  0.772359110000000,  0.856122745000000 ]    mass: 1.007940    reduced_to: 19  - symbol: H  # 21    coordinates: [  0.290650350000000,  0.842920590000000,  0.171943050000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 22    coordinates: [  0.290650350000000,  0.842920590000000,  0.671943050000000 ]    mass: 1.007940    reduced_to: 21  - symbol: H  # 23    coordinates: [  0.790650350000000,  0.657079410000000,  0.171943050000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 24    coordinates: [  0.790650350000000,  0.657079410000000,  0.671943050000000 ]    mass: 1.007940    reduced_to: 23  - symbol: H  # 25    coordinates: [  0.778411430000000,  0.411331640000000,  0.113906070000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 26    coordinates: [  0.778411430000000,  0.411331640000000,  0.613906070000000 ]    mass: 1.007940    reduced_to: 25  - symbol: H  # 27    coordinates: [  0.804800760000000,  0.727640890000000,  0.356122745000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 28    coordinates: [  0.804800760000000,  0.727640890000000,  0.856122745000000 ]    mass: 1.007940    reduced_to: 27  - symbol: H  # 29    coordinates: [  0.721588570000000,  0.911331640000000,  0.363906070000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 30    coordinates: [  0.721588570000000,  0.911331640000000,  0.863906070000000 ]    mass: 1.007940    reduced_to: 29  - symbol: H  # 31    coordinates: [  0.447772120000000,  0.097320900000000,  0.230112055000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 32    coordinates: [  0.447772120000000,  0.097320900000000,  0.730112055000000 ]    mass: 1.007940    reduced_to: 31  - symbol: H  # 33    coordinates: [  0.221588570000000,  0.588668360000000,  0.363906070000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 34    coordinates: [  0.221588570000000,  0.588668360000000,  0.863906070000000 ]    mass: 1.007940    reduced_to: 33  - symbol: H  # 35    coordinates: [  0.052227880000000,  0.597320900000000,  0.480112055000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 36    coordinates: [  0.052227880000000,  0.597320900000000,  0.980112055000000 ]    mass: 1.007940    reduced_to: 35  - symbol: H  # 37    coordinates: [  0.195199240000000,  0.272359110000000,  0.106122745000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 38    coordinates: [  0.195199240000000,  0.272359110000000,  0.606122745000000 ]    mass: 1.007940    reduced_to: 37  - symbol: H  # 39    coordinates: [  0.552227880000000,  0.902679100000000,  0.480112055000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 40    coordinates: [  0.552227880000000,  0.902679100000000,  0.980112055000000 ]    mass: 1.007940    reduced_to: 39  - symbol: H  # 41    coordinates: [  0.209349650000000,  0.342920590000000,  0.421943050000000 ]    mass: 1.007940    reduced_to: 41  - symbol: H  # 42    coordinates: [  0.209349650000000,  0.342920590000000,  0.921943050000000 ]    mass: 1.007940    reduced_to: 41  - 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