# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/ef375f33-1c45-491e-b35c-63b6a9e54d48/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 RbNaO / P4/nmm (129) / materials id 8453](https://mdr.nims.go.jp/datasets/31536060-b9f4-423f-ac01-b38ac1e212dd) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -1ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.063144100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.063144100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.548182730000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.804921130000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.195078870000000 ] mass: 15.999400 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.642294980000000 ] mass: 85.467800 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.357705020000000 ] mass: 85.467800 reciprocal_lattice: # without 2pi - [ 0.246114825216265, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.246114825216265, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.152714125618177 ] # c*unit_cell: lattice: - [ 4.063144100000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.063144100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.548182730000000 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.804921130000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.195078870000000 ] mass: 15.999400 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Rb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.642294980000000 ] mass: 85.467800 reduced_to: 5 - symbol: Rb # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.357705020000000 ] mass: 85.467800 reduced_to: 6supercell: lattice: - [ 12.189432300000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.189432300000000, 0.000000000000000 ] # b - 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symbol: Rb # 108 coordinates: [ 0.666666666666667, 0.833333333333333, 0.678852510000000 ] mass: 85.467800 reduced_to: 91born_effective_charge:- # 1 (O) - [ -2.050924690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.050924690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.057805330000000 ]- # 2 (O) - [ -2.050924690000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.050924690000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.057805330000000 ]- # 3 (Na) - [ 0.920046810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.920046810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.940709210000000 ]- # 4 (Na) - [ 0.920046810000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.920046810000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.940709210000000 ]- # 5 (Rb) - [ 1.130877880000000, 0.000000000000000, 0.000000000000000 ] - 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