# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b6694e99-4b4a-433e-bd18-4954d4e3902d/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 CsCaBr3 / Pm-3m (221) / materials id 30056](https://mdr.nims.go.jp/datasets/58b2d33b-94cb-480d-9340-580b39d4f3cb) ## 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: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 5.640052120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.640052120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.640052120000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reciprocal_lattice: # without 2pi - [ 0.177303326055079, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.177303326055079, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.177303326055079 ] # c*unit_cell: lattice: - [ 5.640052120000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.640052120000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.640052120000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Br # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 2 - symbol: Br # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 79.904000 reduced_to: 3 - symbol: Br # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 79.904000 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 5supercell: lattice: - [ 16.920156360000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 16.920156360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 16.920156360000000 ] # c points: - symbol: Ca # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 1 - symbol: Ca # 20 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 40.078000 reduced_to: 1 - 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symbol: Br # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.833333333333333 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.833333333333333 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.833333333333333 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.833333333333333 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.833333333333333 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.833333333333333 ] mass: 79.904000 reduced_to: 82 - symbol: Br # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.833333333333333 ] mass: 79.904000 reduced_to: 82 - symbol: Cs # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.166666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.166666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.166666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.166666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.166666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.166666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.166666666666667 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.500000000000000 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.833333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.833333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.833333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.833333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.833333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.833333333333333 ] mass: 132.905452 reduced_to: 109 - symbol: Cs # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.833333333333333 ] mass: 132.905452 reduced_to: 109born_effective_charge:- # 1 (Ca) - [ 2.476535300000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.476535300000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.476535300000000 ]- # 2 (Br) - [ -0.889716390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.050281930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.889716390000000 ]- # 3 (Br) - [ -2.050281930000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.889716390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.889716390000000 ]- # 4 (Br) - [ -0.889716390000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.889716390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.050281930000000 ]- # 5 (Cs) - [ 1.353179410000000, 0.000000000000000, 0.000000000000000 ] - 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