# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6807fba2-2898-4d56-bf14-28ac3b6191d0/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 NaPO3 / Pnma (62) / materials id 555118](https://mdr.nims.go.jp/datasets/c9d94c74-c4d6-41a2-b499-c3a17c69804e) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.711144360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.939294920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.259074310000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.816464200000000, 0.004289390000000, 0.426655980000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.035819810000000, 0.750000000000000, 0.221869290000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.464180190000000, 0.250000000000000, 0.721869290000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.316464200000000, 0.495710610000000, 0.073344020000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.183535800000000, 0.504289390000000, 0.573344020000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.683535800000000, 0.504289390000000, 0.926655980000000 ] mass: 22.989769 - symbol: Na # 7 coordinates: [ 0.964180190000000, 0.250000000000000, 0.778130710000000 ] mass: 22.989769 - symbol: Na # 8 coordinates: [ 0.316464200000000, 0.004289390000000, 0.073344020000000 ] mass: 22.989769 - symbol: Na # 9 coordinates: [ 0.183535800000000, 0.995710610000000, 0.573344020000000 ] mass: 22.989769 - symbol: Na # 10 coordinates: [ 0.683535800000000, 0.995710610000000, 0.926655980000000 ] mass: 22.989769 - symbol: Na # 11 coordinates: [ 0.535819810000000, 0.750000000000000, 0.278130710000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.816464200000000, 0.495710610000000, 0.426655980000000 ] mass: 22.989769 - symbol: P # 13 coordinates: [ 0.753014890000000, 0.932829310000000, 0.671197000000000 ] mass: 30.973762 - symbol: P # 14 coordinates: [ 0.021670120000000, 0.750000000000000, 0.961651810000000 ] mass: 30.973762 - symbol: P # 15 coordinates: [ 0.521670120000000, 0.750000000000000, 0.538348190000000 ] mass: 30.973762 - symbol: P # 16 coordinates: [ 0.253014890000000, 0.567170690000000, 0.828803000000000 ] mass: 30.973762 - symbol: P # 17 coordinates: [ 0.478329880000000, 0.250000000000000, 0.461651810000000 ] mass: 30.973762 - symbol: P # 18 coordinates: [ 0.246985110000000, 0.432829310000000, 0.328803000000000 ] mass: 30.973762 - symbol: P # 19 coordinates: [ 0.246985110000000, 0.067170690000000, 0.328803000000000 ] mass: 30.973762 - 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symbol: Na # 5 coordinates: [ 0.183535800000000, 0.504289390000000, 0.573344020000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.683535800000000, 0.504289390000000, 0.926655980000000 ] mass: 22.989769 reduced_to: 6 - symbol: Na # 7 coordinates: [ 0.964180190000000, 0.250000000000000, 0.778130710000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.316464200000000, 0.004289390000000, 0.073344020000000 ] mass: 22.989769 reduced_to: 8 - symbol: Na # 9 coordinates: [ 0.183535800000000, 0.995710610000000, 0.573344020000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.683535800000000, 0.995710610000000, 0.926655980000000 ] mass: 22.989769 reduced_to: 10 - symbol: Na # 11 coordinates: [ 0.535819810000000, 0.750000000000000, 0.278130710000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.816464200000000, 0.495710610000000, 0.426655980000000 ] mass: 22.989769 reduced_to: 12 - symbol: P # 13 coordinates: [ 0.753014890000000, 0.932829310000000, 0.671197000000000 ] mass: 30.973762 reduced_to: 13 - 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symbol: O # 59 coordinates: [ 0.227818240000000, 0.250000000000000, 0.274923730000000 ] mass: 15.999400 reduced_to: 59 - symbol: O # 60 coordinates: [ 0.395782350000000, 0.537889750000000, 0.902448260000000 ] mass: 15.999400 reduced_to: 60supercell: lattice: - [ 15.422288719999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.939294920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.259074310000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.408232100000000, 0.004289390000000, 0.426655980000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.908232100000000, 0.004289390000000, 0.426655980000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.017909905000000, 0.750000000000000, 0.221869290000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.517909905000000, 0.750000000000000, 0.221869290000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 5 coordinates: [ 0.232090095000000, 0.250000000000000, 0.721869290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.732090095000000, 0.250000000000000, 0.721869290000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.158232100000000, 0.495710610000000, 0.073344020000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.658232100000000, 0.495710610000000, 0.073344020000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.091767900000000, 0.504289390000000, 0.573344020000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.591767900000000, 0.504289390000000, 0.573344020000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.341767900000000, 0.504289390000000, 0.926655980000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 12 coordinates: [ 0.841767900000000, 0.504289390000000, 0.926655980000000 ] mass: 22.989769 reduced_to: 11 - symbol: Na # 13 coordinates: [ 0.482090095000000, 0.250000000000000, 0.778130710000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.982090095000000, 0.250000000000000, 0.778130710000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.158232100000000, 0.004289390000000, 0.073344020000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.658232100000000, 0.004289390000000, 0.073344020000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 17 coordinates: [ 0.091767900000000, 0.995710610000000, 0.573344020000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.591767900000000, 0.995710610000000, 0.573344020000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.341767900000000, 0.995710610000000, 0.926655980000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.841767900000000, 0.995710610000000, 0.926655980000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.267909905000000, 0.750000000000000, 0.278130710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.767909905000000, 0.750000000000000, 0.278130710000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.408232100000000, 0.495710610000000, 0.426655980000000 ] mass: 22.989769 reduced_to: 23 - symbol: Na # 24 coordinates: [ 0.908232100000000, 0.495710610000000, 0.426655980000000 ] mass: 22.989769 reduced_to: 23 - symbol: P # 25 coordinates: [ 0.376507445000000, 0.932829310000000, 0.671197000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 26 coordinates: [ 0.876507445000000, 0.932829310000000, 0.671197000000000 ] mass: 30.973762 reduced_to: 25 - symbol: P # 27 coordinates: [ 0.010835060000000, 0.750000000000000, 0.961651810000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 28 coordinates: [ 0.510835060000000, 0.750000000000000, 0.961651810000000 ] mass: 30.973762 reduced_to: 27 - symbol: P # 29 coordinates: [ 0.260835060000000, 0.750000000000000, 0.538348190000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 30 coordinates: [ 0.760835060000000, 0.750000000000000, 0.538348190000000 ] mass: 30.973762 reduced_to: 29 - symbol: P # 31 coordinates: [ 0.126507445000000, 0.567170690000000, 0.828803000000000 ] mass: 30.973762 reduced_to: 31 - symbol: P # 32 coordinates: [ 0.626507445000000, 0.567170690000000, 0.828803000000000 ] mass: 30.973762 reduced_to: 31 - 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