# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e01b8a9e-e722-47a4-b7b7-ab5bc42bdb65/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 RbLaSe2 / R-3m (166) / materials id 7176](https://mdr.nims.go.jp/datasets/56dcbff0-1e82-4f02-b858-f9eec99daf09) ## 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: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.207787393333335, 1.274666639999999, 7.855555126666658 ] # a - [ -2.207787386666665, 1.274666639999999, 7.855555126666658 ] # b - [ -0.000000006666664, -2.549333280000001, 7.855555126666658 ] # c points: - symbol: Se # 1 coordinates: [ 0.765995560000000, 0.765995550000000, 0.765995560000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.234004450000000, 0.234004450000001, 0.234004450000000 ] mass: 78.960000 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: La # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 138.905470 reciprocal_lattice: # without 2pi - [ 0.226471082435161, 0.130753140218499, 0.042432817026742 ] # a* - [ -0.226471082435161, 0.130753141402971, 0.042432817026742 ] # b* - [ 0.000000000000000, -0.261506281621470, 0.042432817026742 ] # c*unit_cell: lattice: - [ 4.415574780000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.207787380000000, 3.823999920000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.566665380000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.099328890000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.234004450000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.432662220000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.567337780000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.765995550000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.900671110000000 ] mass: 78.960000 reduced_to: 2 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 7 - symbol: Rb # 8 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 85.467800 reduced_to: 7 - 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symbol: La # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 138.905470 reduced_to: 82 - symbol: La # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 138.905470 reduced_to: 82born_effective_charge:- # 1 (Se) - [ -2.810550830000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.810550830000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.836216720000000 ]- # 2 (Se) - [ -2.810550830000000, 0.000000000000000, 0.000000000000000 ] - 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