# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/536d3ffb-a770-4935-ac8f-7784e89b4388/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 RbSmSe2 / R-3m (166) / materials id 10780](https://mdr.nims.go.jp/datasets/122e071f-2761-4499-9605-25c3087f344e) ## 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: - [ 2.130920486666668, 1.230287516666665, 7.892527019999992 ] # a - [ -2.130920483333331, 1.230287516666665, 7.892527019999992 ] # b - [ -0.000000003333331, -2.460575033333334, 7.892527019999992 ] # c points: - symbol: Se # 1 coordinates: [ 0.233230530000000, 0.233230530000001, 0.233230530000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.766769470000000, 0.766769460000000, 0.766769470000000 ] mass: 78.960000 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Sm # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 150.360000 reciprocal_lattice: # without 2pi - [ 0.234640383589911, 0.135469688197085, 0.042234043987262 ] # a* - [ -0.234640383589911, 0.135469688832818, 0.042234043987262 ] # b* - [ 0.000000000000000, -0.270939377029903, 0.042234043987262 ] # c*unit_cell: lattice: - [ 4.261840970000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.130920480000000, 3.690862550000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.677581060000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.233230530000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.666666670000000, 0.333333330000000, 0.100102800000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.666666670000000, 0.333333330000000, 0.566563870000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.333333330000000, 0.666666670000000, 0.433436130000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.333333330000000, 0.666666670000000, 0.899897200000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.766769470000000 ] 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: Sm # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 150.360000 reduced_to: 82 - symbol: Sm # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 150.360000 reduced_to: 82born_effective_charge:- # 1 (Se) - [ -2.959702950000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.959702950000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.864305520000000 ]- # 2 (Se) - [ -2.959702950000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.959702950000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, -1.864305520000000 ]- # 3 (Rb) - [ 1.093007670000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.093007670000000, 0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 1.918047640000000 ]- # 4 (Sm) - [ 4.826398230000000, -0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.826398230000000, -0.000000000000001 ] - [ -0.000000000000000, 0.000000000000000, 1.810563400000000 ]dielectric_constant: - [ 6.841577230000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.841577230000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.684610430000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0463923100000000, 0.0002964300000000, 0.0000210600000000 ] - [ 0.0045601000000000, 0.0006132400000000, -0.0005979800000000 ] - [ 0.0044844100000000, -0.0006048100000000, 0.0000169600000000 ] - 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