# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7cafad7b-8934-47ce-b22d-7b975cdeed25/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 Na2Sr(PO3)4 / P4/nbm (125) / materials id 540951](https://mdr.nims.go.jp/datasets/01bc6a04-1d98-41d1-928a-c9d31ef473c2) ## 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/nbm" number: 125 Hall_symbol: "P 4 2 -1ab"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 9.845984160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.845984160000000, 0.000000000000000 ] # b - 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symbol: P # 10 coordinates: [ 0.786369660000000, 0.500000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: Na # 11 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 12 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 13 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: O # 15 coordinates: [ 0.389606780000000, 0.110393220000000, 0.131004580000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.889606780000000, 0.389606780000000, 0.131004580000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.110393220000000, 0.610393220000000, 0.131004580000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.610393220000000, 0.889606780000000, 0.131004580000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.389606780000000, 0.889606780000000, 0.868995420000000 ] mass: 15.999400 - 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symbol: O # 34 coordinates: [ 0.438183990000000, 0.288058540000000, 0.770580470000000 ] mass: 15.999400 reduced_to: 34 - symbol: O # 35 coordinates: [ 0.561816010000000, 0.288058540000000, 0.229419530000000 ] mass: 15.999400 reduced_to: 35 - symbol: O # 36 coordinates: [ 0.438183990000000, 0.711941460000000, 0.229419530000000 ] mass: 15.999400 reduced_to: 36 - symbol: O # 37 coordinates: [ 0.711941460000000, 0.561816010000000, 0.229419530000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.288058540000000, 0.438183990000000, 0.229419530000000 ] mass: 15.999400 reduced_to: 38supercell: lattice: - [ 9.845984160000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.845984160000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.026725780000000 ] # c points: - symbol: Sr # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 87.620000 reduced_to: 1 - symbol: Sr # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 87.620000 reduced_to: 1 - 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