# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/289e7de1-028b-4611-8cf7-4ae5caae3867/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 RbErSe2 / R-3m (166) / materials id 10784](https://mdr.nims.go.jp/datasets/6e5d8f9b-7ccd-48f2-a16c-dadb2d953617) ## 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: - [ 2.070148490000002, 1.195200786666666, 7.878457656666658 ] # a - [ -2.070148489999998, 1.195200786666666, 7.878457656666658 ] # b - [ 0.000000000000002, -2.390401573333335, 7.878457656666658 ] # c points: - symbol: Se # 1 coordinates: [ 0.768457790000000, 0.768457780000000, 0.768457790000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.231542210000000, 0.231542210000001, 0.231542210000000 ] mass: 78.960000 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Er # 4 coordinates: [ 0.500000000000000, 0.500000010000000, 0.500000000000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ 0.241528567837180, 0.139446583809143, 0.042309465616188 ] # a* - [ -0.241528567837180, 0.139446583809143, 0.042309465616188 ] # b* - [ -0.000000000000000, -0.278893167618285, 0.042309465616188 ] # c*unit_cell: lattice: - [ 4.140296980000000, 0.000000000000000, 0.000000000000000 ] # a - [ -2.070148490000000, 3.585602360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.635372969999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.101791120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231542210000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.435124460000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.564875540000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.768457790000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.898208880000000 ] 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 - symbol: Rb # 9 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 7 - symbol: Er # 10 coordinates: [ 0.333333330000000, 0.666666670000000, 0.166666670000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 11 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 10 - symbol: Er # 12 coordinates: [ 0.666666670000000, 0.333333330000000, 0.833333330000000 ] mass: 167.259000 reduced_to: 10supercell: lattice: - [ 12.420890940000000, 0.000000000000000, 0.000000000000000 ] # a - [ -6.210445470000000, 10.756807080000002, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 23.635372969999999 ] # c points: - symbol: Se # 1 coordinates: [ 0.222222223333333, 0.111111110000000, 0.101791120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.555555556666667, 0.111111110000000, 0.101791120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 3 coordinates: [ 0.888888890000000, 0.111111110000000, 0.101791120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 4 coordinates: [ 0.222222223333333, 0.444444443333333, 0.101791120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.555555556666667, 0.444444443333333, 0.101791120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 6 coordinates: [ 0.888888890000000, 0.444444443333333, 0.101791120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 7 coordinates: [ 0.222222223333333, 0.777777776666667, 0.101791120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.555555556666667, 0.777777776666667, 0.101791120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 9 coordinates: [ 0.888888890000000, 0.777777776666667, 0.101791120000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.231542210000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.231542210000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.231542210000000 ] mass: 78.960000 reduced_to: 10 - 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symbol: Se # 49 coordinates: [ 0.111111110000000, 0.555555556666667, 0.898208880000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 50 coordinates: [ 0.444444443333333, 0.555555556666667, 0.898208880000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 51 coordinates: [ 0.777777776666667, 0.555555556666667, 0.898208880000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 52 coordinates: [ 0.111111110000000, 0.888888890000000, 0.898208880000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 53 coordinates: [ 0.444444443333333, 0.888888890000000, 0.898208880000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 54 coordinates: [ 0.777777776666667, 0.888888890000000, 0.898208880000000 ] mass: 78.960000 reduced_to: 10 - symbol: Rb # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 55 - 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symbol: Rb # 67 coordinates: [ 0.222222223333333, 0.444444443333333, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 68 coordinates: [ 0.555555556666667, 0.444444443333333, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 69 coordinates: [ 0.888888890000000, 0.444444443333333, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 70 coordinates: [ 0.222222223333333, 0.777777776666667, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 71 coordinates: [ 0.555555556666667, 0.777777776666667, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 72 coordinates: [ 0.888888890000000, 0.777777776666667, 0.333333330000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 73 coordinates: [ 0.111111110000000, 0.222222223333333, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 74 coordinates: [ 0.444444443333333, 0.222222223333333, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 75 coordinates: [ 0.777777776666667, 0.222222223333333, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 76 coordinates: [ 0.111111110000000, 0.555555556666667, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 77 coordinates: [ 0.444444443333333, 0.555555556666667, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 78 coordinates: [ 0.777777776666667, 0.555555556666667, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 79 coordinates: [ 0.111111110000000, 0.888888890000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 80 coordinates: [ 0.444444443333333, 0.888888890000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Rb # 81 coordinates: [ 0.777777776666667, 0.888888890000000, 0.666666670000000 ] mass: 85.467800 reduced_to: 55 - symbol: Er # 82 coordinates: [ 0.111111110000000, 0.222222223333333, 0.166666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 83 coordinates: [ 0.444444443333333, 0.222222223333333, 0.166666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 84 coordinates: [ 0.777777776666667, 0.222222223333333, 0.166666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 85 coordinates: [ 0.111111110000000, 0.555555556666667, 0.166666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 86 coordinates: [ 0.444444443333333, 0.555555556666667, 0.166666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 87 coordinates: [ 0.777777776666667, 0.555555556666667, 0.166666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 88 coordinates: [ 0.111111110000000, 0.888888890000000, 0.166666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 89 coordinates: [ 0.444444443333333, 0.888888890000000, 0.166666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 90 coordinates: [ 0.777777776666667, 0.888888890000000, 0.166666670000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 100 coordinates: [ 0.222222223333333, 0.111111110000000, 0.833333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 101 coordinates: [ 0.555555556666667, 0.111111110000000, 0.833333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 102 coordinates: [ 0.888888890000000, 0.111111110000000, 0.833333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 103 coordinates: [ 0.222222223333333, 0.444444443333333, 0.833333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 104 coordinates: [ 0.555555556666667, 0.444444443333333, 0.833333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 105 coordinates: [ 0.888888890000000, 0.444444443333333, 0.833333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 106 coordinates: [ 0.222222223333333, 0.777777776666667, 0.833333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 107 coordinates: [ 0.555555556666667, 0.777777776666667, 0.833333330000000 ] mass: 167.259000 reduced_to: 82 - symbol: Er # 108 coordinates: [ 0.888888890000000, 0.777777776666667, 0.833333330000000 ] mass: 167.259000 reduced_to: 82born_effective_charge:- # 1 (Se) - [ -2.775981280000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.775981280000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.842268590000000 ]- # 2 (Se) - [ -2.775981280000000, 0.000000000000000, 0.000000000000000 ] - 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