# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7f034d11-3df1-4a43-b6ee-3f9ff5f52752/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 RbTa(CuSe2)2 / Ama2 (40) / materials id 11925](https://mdr.nims.go.jp/datasets/47efc04c-30c6-4e8b-855f-c6b0f65d3aac) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Ama2" number: 40 Hall_symbol: "A 2 -2a"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.500000000000000, -0.500000000000000 ]- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 7.639939310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 9.564887160000000, 2.820072330000000 ] # b - [ 0.000000000000000, -9.564887160000000, 2.820072330000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.559421430000000, 0.559421430000000 ] mass: 63.546000 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.559421430000000, 0.559421430000000 ] mass: 63.546000 - symbol: Cu # 3 coordinates: [ 0.250000000000000, 0.939287090000000, 0.149922230000000 ] mass: 63.546000 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.149922230000000, 0.939287090000000 ] mass: 63.546000 - symbol: Se # 5 coordinates: [ 0.750000000000000, 0.501214540000000, 0.083986680000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.250000000000000, 0.292684920000000, 0.297679640000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.992107300000000, 0.689640670000000, 0.900505270000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.007892700000000, 0.900505270000000, 0.689640670000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.507892700000000, 0.689640670000000, 0.900505270000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.492107300000000, 0.900505270000000, 0.689640670000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.750000000000000, 0.297679640000000, 0.292684920000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.250000000000000, 0.083986680000000, 0.501214540000000 ] mass: 78.960000 - symbol: Rb # 13 coordinates: [ 0.750000000000000, 0.116185700000000, 0.483400320000000 ] mass: 85.467800 - symbol: Rb # 14 coordinates: [ 0.250000000000000, 0.483400320000000, 0.116185700000000 ] mass: 85.467800 - symbol: Ta # 15 coordinates: [ 0.750000000000000, 0.652433660000000, 0.437590340000000 ] mass: 180.947880 - symbol: Ta # 16 coordinates: [ 0.250000000000000, 0.437590340000000, 0.652433660000000 ] mass: 180.947880 reciprocal_lattice: # without 2pi - [ 0.130891092117851, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.052274532008175, 0.177300416971929 ] # b* - [ 0.000000000000000, -0.052274532008175, 0.177300416971929 ] # c*unit_cell: lattice: - [ 7.639939310000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 19.129774319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.640144660000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.059421430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.059421430000000 ] mass: 63.546000 reduced_to: 2 - symbol: Cu # 3 coordinates: [ 0.250000000000000, 0.394682430000000, 0.544604660000000 ] mass: 63.546000 reduced_to: 3 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.105317570000000, 0.044604660000000 ] mass: 63.546000 reduced_to: 4 - symbol: Cu # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.559421430000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.559421430000000 ] mass: 63.546000 reduced_to: 2 - 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symbol: Rb # 25 coordinates: [ 0.750000000000000, 0.316392690000000, 0.799793010000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 26 coordinates: [ 0.250000000000000, 0.183607310000000, 0.299793010000000 ] mass: 85.467800 reduced_to: 26 - symbol: Rb # 27 coordinates: [ 0.750000000000000, 0.816392690000000, 0.299793010000000 ] mass: 85.467800 reduced_to: 25 - symbol: Rb # 28 coordinates: [ 0.250000000000000, 0.683607310000000, 0.799793010000000 ] mass: 85.467800 reduced_to: 26 - symbol: Ta # 29 coordinates: [ 0.750000000000000, 0.107421660000000, 0.545012000000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 30 coordinates: [ 0.250000000000000, 0.392578340000000, 0.045012000000000 ] mass: 180.947880 reduced_to: 30 - symbol: Ta # 31 coordinates: [ 0.750000000000000, 0.607421660000000, 0.045012000000000 ] mass: 180.947880 reduced_to: 29 - symbol: Ta # 32 coordinates: [ 0.250000000000000, 0.892578340000000, 0.545012000000000 ] mass: 180.947880 reduced_to: 30supercell: lattice: - [ 15.279878620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 19.129774319999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.280289320000000 ] # c points: - symbol: Cu # 1 coordinates: [ 0.250000000000000, 0.500000000000000, 0.029710715000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 2 coordinates: [ 0.750000000000000, 0.500000000000000, 0.029710715000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.529710715000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.529710715000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.029710715000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.029710715000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.529710715000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.529710715000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 9 coordinates: [ 0.125000000000000, 0.394682430000000, 0.272302330000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 10 coordinates: [ 0.625000000000000, 0.394682430000000, 0.272302330000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 11 coordinates: [ 0.125000000000000, 0.394682430000000, 0.772302330000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 12 coordinates: [ 0.625000000000000, 0.394682430000000, 0.772302330000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 13 coordinates: [ 0.375000000000000, 0.105317570000000, 0.022302330000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 14 coordinates: [ 0.875000000000000, 0.105317570000000, 0.022302330000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 15 coordinates: [ 0.375000000000000, 0.105317570000000, 0.522302330000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 16 coordinates: [ 0.875000000000000, 0.105317570000000, 0.522302330000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.279710715000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.279710715000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 19 coordinates: [ 0.250000000000000, 0.000000000000000, 0.779710715000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 20 coordinates: [ 0.750000000000000, 0.000000000000000, 0.779710715000000 ] mass: 63.546000 reduced_to: 1 - symbol: Cu # 21 coordinates: [ 0.000000000000000, 0.000000000000000, 0.279710715000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 22 coordinates: [ 0.500000000000000, 0.000000000000000, 0.279710715000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.779710715000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 24 coordinates: [ 0.500000000000000, 0.000000000000000, 0.779710715000000 ] mass: 63.546000 reduced_to: 5 - symbol: Cu # 25 coordinates: [ 0.125000000000000, 0.894682430000000, 0.022302330000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 26 coordinates: [ 0.625000000000000, 0.894682430000000, 0.022302330000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 27 coordinates: [ 0.125000000000000, 0.894682430000000, 0.522302330000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 28 coordinates: [ 0.625000000000000, 0.894682430000000, 0.522302330000000 ] mass: 63.546000 reduced_to: 9 - symbol: Cu # 29 coordinates: [ 0.375000000000000, 0.605317570000000, 0.272302330000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 30 coordinates: [ 0.875000000000000, 0.605317570000000, 0.272302330000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 31 coordinates: [ 0.375000000000000, 0.605317570000000, 0.772302330000000 ] mass: 63.546000 reduced_to: 13 - symbol: Cu # 32 coordinates: [ 0.875000000000000, 0.605317570000000, 0.772302330000000 ] mass: 63.546000 reduced_to: 13 - symbol: Se # 33 coordinates: [ 0.375000000000000, 0.208613930000000, 0.146300305000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.875000000000000, 0.208613930000000, 0.146300305000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.375000000000000, 0.208613930000000, 0.646300305000000 ] mass: 78.960000 reduced_to: 33 - 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symbol: Rb # 108 coordinates: [ 0.875000000000000, 0.816392690000000, 0.649896505000000 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 109 coordinates: [ 0.125000000000000, 0.683607310000000, 0.399896505000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 110 coordinates: [ 0.625000000000000, 0.683607310000000, 0.399896505000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 111 coordinates: [ 0.125000000000000, 0.683607310000000, 0.899896505000000 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 112 coordinates: [ 0.625000000000000, 0.683607310000000, 0.899896505000000 ] mass: 85.467800 reduced_to: 101 - symbol: Ta # 113 coordinates: [ 0.375000000000000, 0.107421660000000, 0.272506000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 114 coordinates: [ 0.875000000000000, 0.107421660000000, 0.272506000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 115 coordinates: [ 0.375000000000000, 0.107421660000000, 0.772506000000000 ] mass: 180.947880 reduced_to: 113 - symbol: Ta # 116 coordinates: [ 0.875000000000000, 0.107421660000000, 0.772506000000000 ] mass: 180.947880 reduced_to: 113 - 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