# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e797427e-063c-4a3c-846b-75d7394df2e0/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 RbInTe2 / I4/mcm (140) / materials id 22255](https://mdr.nims.go.jp/datasets/ba6e49d6-5b80-4c4b-ba6e-1526cb716afd) ## 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: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.113985466016430, 0.135947964709290 ] # a* - [ 0.113985466016430, 0.000000000000000, 0.135947964709290 ] # b* - [ 0.113985466016430, 0.113985466016430, 0.000000000000000 ] # c*unit_cell: lattice: - [ 8.773048310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.773048310000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.355755580000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: Rb # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 2 - symbol: In # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 6 - symbol: In # 7 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 5 - symbol: In # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 6 - symbol: Te # 9 coordinates: [ 0.672907940000000, 0.827092060000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 10 coordinates: [ 0.672907940000000, 0.172907940000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 11 coordinates: [ 0.827092060000000, 0.327092060000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 12 coordinates: [ 0.827092060000000, 0.672907940000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 12 - symbol: Te # 13 coordinates: [ 0.172907940000000, 0.327092060000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 9 - symbol: Te # 14 coordinates: [ 0.172907940000000, 0.672907940000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 10 - symbol: Te # 15 coordinates: [ 0.327092060000000, 0.827092060000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 11 - symbol: Te # 16 coordinates: [ 0.327092060000000, 0.172907940000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 12supercell: lattice: - [ 17.546096620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 17.546096620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.711511160000001 ] # c points: - symbol: Rb # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.750000000000000, 0.250000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.125000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.625000000000000 ] mass: 85.467800 reduced_to: 1 - 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symbol: In # 33 coordinates: [ 0.000000000000000, 0.250000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 34 coordinates: [ 0.500000000000000, 0.250000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 35 coordinates: [ 0.000000000000000, 0.750000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 36 coordinates: [ 0.500000000000000, 0.750000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 37 coordinates: [ 0.000000000000000, 0.250000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 38 coordinates: [ 0.500000000000000, 0.250000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 39 coordinates: [ 0.000000000000000, 0.750000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 40 coordinates: [ 0.500000000000000, 0.750000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 41 coordinates: [ 0.250000000000000, 0.000000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 41 - 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symbol: Te # 69 coordinates: [ 0.336453970000000, 0.413546030000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 70 coordinates: [ 0.836453970000000, 0.413546030000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 71 coordinates: [ 0.336453970000000, 0.913546030000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 72 coordinates: [ 0.836453970000000, 0.913546030000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 73 coordinates: [ 0.336453970000000, 0.086453970000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 74 coordinates: [ 0.836453970000000, 0.086453970000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 75 coordinates: [ 0.336453970000000, 0.586453970000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 76 coordinates: [ 0.836453970000000, 0.586453970000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 77 coordinates: [ 0.336453970000000, 0.086453970000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 78 coordinates: [ 0.836453970000000, 0.086453970000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 79 coordinates: [ 0.336453970000000, 0.586453970000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 80 coordinates: [ 0.836453970000000, 0.586453970000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 81 coordinates: [ 0.413546030000000, 0.163546030000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.913546030000000, 0.163546030000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.413546030000000, 0.663546030000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.913546030000000, 0.663546030000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.413546030000000, 0.163546030000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 86 coordinates: [ 0.913546030000000, 0.163546030000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 87 coordinates: [ 0.413546030000000, 0.663546030000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 88 coordinates: [ 0.913546030000000, 0.663546030000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 89 coordinates: [ 0.413546030000000, 0.336453970000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.913546030000000, 0.336453970000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.413546030000000, 0.836453970000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.913546030000000, 0.836453970000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.413546030000000, 0.336453970000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 94 coordinates: [ 0.913546030000000, 0.336453970000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 95 coordinates: [ 0.413546030000000, 0.836453970000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 96 coordinates: [ 0.913546030000000, 0.836453970000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 97 coordinates: [ 0.086453970000000, 0.163546030000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 98 coordinates: [ 0.586453970000000, 0.163546030000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 99 coordinates: [ 0.086453970000000, 0.663546030000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 100 coordinates: [ 0.586453970000000, 0.663546030000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 101 coordinates: [ 0.086453970000000, 0.163546030000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 102 coordinates: [ 0.586453970000000, 0.163546030000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 103 coordinates: [ 0.086453970000000, 0.663546030000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 104 coordinates: [ 0.586453970000000, 0.663546030000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 65 - symbol: Te # 105 coordinates: [ 0.086453970000000, 0.336453970000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 106 coordinates: [ 0.586453970000000, 0.336453970000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 107 coordinates: [ 0.086453970000000, 0.836453970000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 108 coordinates: [ 0.586453970000000, 0.836453970000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 109 coordinates: [ 0.086453970000000, 0.336453970000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 110 coordinates: [ 0.586453970000000, 0.336453970000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 111 coordinates: [ 0.086453970000000, 0.836453970000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 112 coordinates: [ 0.586453970000000, 0.836453970000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 73 - symbol: Te # 113 coordinates: [ 0.163546030000000, 0.413546030000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 114 coordinates: [ 0.663546030000000, 0.413546030000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 115 coordinates: [ 0.163546030000000, 0.913546030000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 116 coordinates: [ 0.663546030000000, 0.913546030000000, 0.000000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 117 coordinates: [ 0.163546030000000, 0.413546030000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 118 coordinates: [ 0.663546030000000, 0.413546030000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 119 coordinates: [ 0.163546030000000, 0.913546030000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 120 coordinates: [ 0.663546030000000, 0.913546030000000, 0.500000000000000 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 121 coordinates: [ 0.163546030000000, 0.086453970000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 122 coordinates: [ 0.663546030000000, 0.086453970000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 123 coordinates: [ 0.163546030000000, 0.586453970000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 124 coordinates: [ 0.663546030000000, 0.586453970000000, 0.250000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 125 coordinates: [ 0.163546030000000, 0.086453970000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 126 coordinates: [ 0.663546030000000, 0.086453970000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 127 coordinates: [ 0.163546030000000, 0.586453970000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 128 coordinates: [ 0.663546030000000, 0.586453970000000, 0.750000000000000 ] mass: 127.600000 reduced_to: 89born_effective_charge:- # 1 (Rb) - [ 1.416397320000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.416397320000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.049687390000000 ]- # 2 (Rb) - [ 1.416397320000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.416397320000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 1.049687390000000 ]- # 3 (In) - [ 2.115401960000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.115401960000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.905704630000000 ]- # 4 (In) - [ 2.115401960000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.115401960000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 3.905704630000001 ]- # 5 (Te) - [ -1.765899640000000, 0.280401410000000, 0.000000000000000 ] - [ 0.280401410000000, -1.765899640000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -2.477696010000000 ]- # 6 (Te) - [ -1.765899640000000, -0.280401410000000, 0.000000000000000 ] - [ -0.280401410000000, -1.765899640000000, -0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.477696010000000 ]- # 7 (Te) - [ -1.765899640000000, -0.280401410000000, 0.000000000000000 ] - 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