# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7e1f3bde-ba51-4df5-bbc2-a4a94a34f596/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 Rb(ThSe3)2 / Immm (71) / materials id 9523](https://mdr.nims.go.jp/datasets/5faaac6d-8167-45d5-bb33-49e55e8131ff) ## 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: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -2.105394310000000, 2.745793415000000, 11.310592115000000 ] # a - [ 2.105394310000000, -2.745793415000000, 11.310592115000000 ] # b - [ 2.105394310000000, 2.745793415000000, -11.310592115000000 ] # c points: - symbol: Se # 1 coordinates: [ 0.142445240000000, 0.391579970000000, 0.750865270000000 ] mass: 78.960000 - symbol: Se # 2 coordinates: [ 0.228418450000000, 0.228418450000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 3 coordinates: [ 0.359285300000000, 0.608420030000000, 0.750865270000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.640714700000000, 0.391579970000000, 0.249134730000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.857554760000000, 0.608420030000000, 0.249134730000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.771581550000000, 0.771581550000000, 0.000000000000000 ] mass: 78.960000 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 - symbol: Th # 8 coordinates: [ 0.320252660000000, 0.820252660000000, 0.500000000000000 ] mass: 232.038060 - symbol: Th # 9 coordinates: [ 0.679747340000000, 0.179747340000000, 0.500000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.182096729225349, 0.044206350553204 ] # a* - [ 0.237485205324793, 0.000000000000000, 0.044206350553204 ] # b* - [ 0.237485205324793, 0.182096729225349, 0.000000000000000 ] # c*unit_cell: lattice: - [ 4.210788620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.491586830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.621184230000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.750865270000000, 0.391579970000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.228418450000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 3 coordinates: [ 0.500000000000000, 0.250865270000000, 0.108420030000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 4 coordinates: [ 0.000000000000000, 0.249134730000000, 0.391579970000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 5 coordinates: [ 0.500000000000000, 0.749134730000000, 0.108420030000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.271581550000000 ] mass: 78.960000 reduced_to: 6 - symbol: Se # 7 coordinates: [ 0.500000000000000, 0.250865270000000, 0.891579970000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.728418450000000 ] mass: 78.960000 reduced_to: 2 - symbol: Se # 9 coordinates: [ 0.000000000000000, 0.750865270000000, 0.608420030000000 ] mass: 78.960000 reduced_to: 3 - symbol: Se # 10 coordinates: [ 0.500000000000000, 0.749134730000000, 0.891579970000000 ] mass: 78.960000 reduced_to: 4 - symbol: Se # 11 coordinates: [ 0.000000000000000, 0.249134730000000, 0.608420030000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 12 coordinates: [ 0.000000000000000, 0.000000000000000, 0.771581550000000 ] mass: 78.960000 reduced_to: 6 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Rb # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 13 - symbol: Th # 15 coordinates: [ 0.500000000000000, 0.000000000000000, 0.320252660000000 ] mass: 232.038060 reduced_to: 15 - symbol: Th # 16 coordinates: [ 0.000000000000000, 0.500000000000000, 0.179747340000000 ] mass: 232.038060 reduced_to: 16 - symbol: Th # 17 coordinates: [ 0.000000000000000, 0.500000000000000, 0.820252660000000 ] mass: 232.038060 reduced_to: 15 - symbol: Th # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.679747340000000 ] mass: 232.038060 reduced_to: 16supercell: lattice: - [ 12.632365860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.983173660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 22.621184230000001 ] # c points: - symbol: Se # 1 coordinates: [ 0.000000000000000, 0.375432635000000, 0.391579970000000 ] mass: 78.960000 reduced_to: 1 - symbol: Se # 2 coordinates: [ 0.333333333333333, 0.375432635000000, 0.391579970000000 ] mass: 78.960000 reduced_to: 1 - 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symbol: Se # 57 coordinates: [ 0.833333333333333, 0.374567365000000, 0.891579970000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 58 coordinates: [ 0.166666666666667, 0.874567365000000, 0.891579970000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 59 coordinates: [ 0.500000000000000, 0.874567365000000, 0.891579970000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 60 coordinates: [ 0.833333333333333, 0.874567365000000, 0.891579970000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 61 coordinates: [ 0.000000000000000, 0.124567365000000, 0.608420030000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 62 coordinates: [ 0.333333333333333, 0.124567365000000, 0.608420030000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 63 coordinates: [ 0.666666666666667, 0.124567365000000, 0.608420030000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 64 coordinates: [ 0.000000000000000, 0.624567365000000, 0.608420030000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 65 coordinates: [ 0.333333333333333, 0.624567365000000, 0.608420030000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 66 coordinates: [ 0.666666666666667, 0.624567365000000, 0.608420030000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 67 coordinates: [ 0.000000000000000, 0.000000000000000, 0.771581550000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 68 coordinates: [ 0.333333333333333, 0.000000000000000, 0.771581550000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 69 coordinates: [ 0.666666666666667, 0.000000000000000, 0.771581550000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 70 coordinates: [ 0.000000000000000, 0.500000000000000, 0.771581550000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 71 coordinates: [ 0.333333333333333, 0.500000000000000, 0.771581550000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 72 coordinates: [ 0.666666666666667, 0.500000000000000, 0.771581550000000 ] mass: 78.960000 reduced_to: 31 - symbol: Rb # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 74 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 75 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 76 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 77 coordinates: [ 0.333333333333333, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 78 coordinates: [ 0.666666666666667, 0.500000000000000, 0.000000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 79 coordinates: [ 0.166666666666667, 0.250000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 80 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 81 coordinates: [ 0.833333333333333, 0.250000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 82 coordinates: [ 0.166666666666667, 0.750000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 83 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Rb # 84 coordinates: [ 0.833333333333333, 0.750000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 73 - symbol: Th # 85 coordinates: [ 0.166666666666667, 0.000000000000000, 0.320252660000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 86 coordinates: [ 0.500000000000000, 0.000000000000000, 0.320252660000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 87 coordinates: [ 0.833333333333333, 0.000000000000000, 0.320252660000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 88 coordinates: [ 0.166666666666667, 0.500000000000000, 0.320252660000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 89 coordinates: [ 0.500000000000000, 0.500000000000000, 0.320252660000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 90 coordinates: [ 0.833333333333333, 0.500000000000000, 0.320252660000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 91 coordinates: [ 0.000000000000000, 0.250000000000000, 0.179747340000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 92 coordinates: [ 0.333333333333333, 0.250000000000000, 0.179747340000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 93 coordinates: [ 0.666666666666667, 0.250000000000000, 0.179747340000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 94 coordinates: [ 0.000000000000000, 0.750000000000000, 0.179747340000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 95 coordinates: [ 0.333333333333333, 0.750000000000000, 0.179747340000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 96 coordinates: [ 0.666666666666667, 0.750000000000000, 0.179747340000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 97 coordinates: [ 0.000000000000000, 0.250000000000000, 0.820252660000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 98 coordinates: [ 0.333333333333333, 0.250000000000000, 0.820252660000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 99 coordinates: [ 0.666666666666667, 0.250000000000000, 0.820252660000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 100 coordinates: [ 0.000000000000000, 0.750000000000000, 0.820252660000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 101 coordinates: [ 0.333333333333333, 0.750000000000000, 0.820252660000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 102 coordinates: [ 0.666666666666667, 0.750000000000000, 0.820252660000000 ] mass: 232.038060 reduced_to: 85 - symbol: Th # 103 coordinates: [ 0.166666666666667, 0.000000000000000, 0.679747340000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 104 coordinates: [ 0.500000000000000, 0.000000000000000, 0.679747340000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 105 coordinates: [ 0.833333333333333, 0.000000000000000, 0.679747340000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 106 coordinates: [ 0.166666666666667, 0.500000000000000, 0.679747340000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 107 coordinates: [ 0.500000000000000, 0.500000000000000, 0.679747340000000 ] mass: 232.038060 reduced_to: 91 - symbol: Th # 108 coordinates: [ 0.833333333333333, 0.500000000000000, 0.679747340000000 ] mass: 232.038060 reduced_to: 91born_effective_charge:- # 1 (Se) - [ -2.125531810000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 0.680539910000000, 0.619944110000000 ] - [ -0.000000000000000, 0.428630290000000, -1.128840220000000 ]- # 2 (Se) - [ -2.299694260000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.463463600000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.239091750000000 ]- # 3 (Se) - [ -2.125531810000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.680539910000000, -0.619944110000000 ] - [ 0.000000000000000, -0.428630290000000, -1.128840220000000 ]- # 4 (Se) - [ -2.125531810000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 0.680539910000000, -0.619944110000000 ] - [ 0.000000000000000, -0.428630290000000, -1.128840220000000 ]- # 5 (Se) - [ -2.125531810000000, 0.000000000000001, 0.000000000000001 ] - [ -0.000000000000000, 0.680539910000000, 0.619944110000000 ] - [ -0.000000000000000, 0.428630290000000, -1.128840220000000 ]- # 6 (Se) - [ -2.299694260000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.463463600000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.239091750000000 ]- # 7 (Rb) - [ 1.225630500000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.072226380000000, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.382602500000000 ]- # 8 (Th) - [ 5.937942640000000, -0.000000000000000, -0.000000000000001 ] - [ 0.000000000000000, 3.138496960000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.305470950000000 ]- # 9 (Th) - [ 5.937942640000000, -0.000000000000000, -0.000000000000002 ] - [ 0.000000000000000, 3.138496960000000, -0.000000000000000 ] - [ 0.000000000000000, -0.000000000000000, 2.305470950000000 ]dielectric_constant: - [ 7.192575080000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.003787970000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.819385490000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0522257600000000, -0.0004357900000000, 0.0005945900000000 ] - 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