# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/15bea1de-810f-4761-9dea-80e0d56968e6/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 CaInBr3 / Cmcm (63) / materials id 28534](https://mdr.nims.go.jp/datasets/68569c94-036d-4a23-8e36-42eec611db58) ## 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: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.096948030000000, -6.906841985000000, 0.000000000000000 ] # a - [ 2.096948030000000, 6.906841985000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.696343519999999 ] # c points: - symbol: In # 1 coordinates: [ 0.241032690000000, 0.758967310000000, 0.750000000000000 ] mass: 114.818000 - symbol: In # 2 coordinates: [ 0.758967310000000, 0.241032690000000, 0.250000000000000 ] mass: 114.818000 - symbol: Ca # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 - symbol: Ca # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 - symbol: Br # 5 coordinates: [ 0.137424820000000, 0.862575180000000, 0.451986050000000 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.862575180000000, 0.137424820000000, 0.548013950000000 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.862575180000000, 0.137424820000000, 0.951986050000000 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.137424820000000, 0.862575180000000, 0.048013950000000 ] mass: 79.904000 - symbol: Br # 9 coordinates: [ 0.570292820000000, 0.429707180000000, 0.750000000000000 ] mass: 79.904000 - symbol: Br # 10 coordinates: [ 0.429707180000000, 0.570292820000000, 0.250000000000000 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.238441770061416, -0.072391984800851, 0.000000000000000 ] # a* - [ 0.238441770061416, 0.072391984800851, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.093489891955153 ] # c*unit_cell: lattice: - [ 4.193896060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.813683970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.696343519999999 ] # c points: - symbol: In # 1 coordinates: [ 0.500000000000000, 0.258967310000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.000000000000000, 0.241032690000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 2 - symbol: In # 3 coordinates: [ 0.000000000000000, 0.758967310000000, 0.750000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 4 coordinates: [ 0.500000000000000, 0.741032690000000, 0.250000000000000 ] mass: 114.818000 reduced_to: 2 - symbol: Ca # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Ca # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 40.078000 reduced_to: 5 - symbol: Ca # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 40.078000 reduced_to: 6 - symbol: Br # 9 coordinates: [ 0.500000000000000, 0.362575180000000, 0.451986050000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 10 coordinates: [ 0.000000000000000, 0.137424820000000, 0.548013950000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 11 coordinates: [ 0.000000000000000, 0.137424820000000, 0.951986050000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 12 coordinates: [ 0.500000000000000, 0.362575180000000, 0.048013950000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 13 coordinates: [ 0.000000000000000, 0.429707180000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 14 coordinates: [ 0.500000000000000, 0.070292820000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 14 - symbol: Br # 15 coordinates: [ 0.000000000000000, 0.862575180000000, 0.451986050000000 ] mass: 79.904000 reduced_to: 9 - symbol: Br # 16 coordinates: [ 0.500000000000000, 0.637424820000000, 0.548013950000000 ] mass: 79.904000 reduced_to: 10 - symbol: Br # 17 coordinates: [ 0.500000000000000, 0.637424820000000, 0.951986050000000 ] mass: 79.904000 reduced_to: 11 - symbol: Br # 18 coordinates: [ 0.000000000000000, 0.862575180000000, 0.048013950000000 ] mass: 79.904000 reduced_to: 12 - symbol: Br # 19 coordinates: [ 0.500000000000000, 0.929707180000000, 0.750000000000000 ] mass: 79.904000 reduced_to: 13 - symbol: Br # 20 coordinates: [ 0.000000000000000, 0.570292820000000, 0.250000000000000 ] mass: 79.904000 reduced_to: 14supercell: lattice: - [ 12.581688180000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.813683970000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 21.392687039999998 ] # c points: - symbol: In # 1 coordinates: [ 0.166666666666667, 0.258967310000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 2 coordinates: [ 0.500000000000000, 0.258967310000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 3 coordinates: [ 0.833333333333333, 0.258967310000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 4 coordinates: [ 0.166666666666667, 0.258967310000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 5 coordinates: [ 0.500000000000000, 0.258967310000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 6 coordinates: [ 0.833333333333333, 0.258967310000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 7 coordinates: [ 0.000000000000000, 0.241032690000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 8 coordinates: [ 0.333333333333333, 0.241032690000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 9 coordinates: [ 0.666666666666667, 0.241032690000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 10 coordinates: [ 0.000000000000000, 0.241032690000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 11 coordinates: [ 0.333333333333333, 0.241032690000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 12 coordinates: [ 0.666666666666667, 0.241032690000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 7 - symbol: In # 13 coordinates: [ 0.000000000000000, 0.758967310000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 14 coordinates: [ 0.333333333333333, 0.758967310000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 15 coordinates: [ 0.666666666666667, 0.758967310000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 16 coordinates: [ 0.000000000000000, 0.758967310000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 1 - symbol: In # 17 coordinates: [ 0.333333333333333, 0.758967310000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 1 - 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symbol: Br # 90 coordinates: [ 0.666666666666667, 0.862575180000000, 0.725993025000000 ] mass: 79.904000 reduced_to: 49 - symbol: Br # 91 coordinates: [ 0.166666666666667, 0.637424820000000, 0.274006975000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 92 coordinates: [ 0.500000000000000, 0.637424820000000, 0.274006975000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 93 coordinates: [ 0.833333333333333, 0.637424820000000, 0.274006975000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 94 coordinates: [ 0.166666666666667, 0.637424820000000, 0.774006975000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 95 coordinates: [ 0.500000000000000, 0.637424820000000, 0.774006975000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 96 coordinates: [ 0.833333333333333, 0.637424820000000, 0.774006975000000 ] mass: 79.904000 reduced_to: 55 - symbol: Br # 97 coordinates: [ 0.166666666666667, 0.637424820000000, 0.475993025000000 ] mass: 79.904000 reduced_to: 61 - symbol: Br # 98 coordinates: [ 0.500000000000000, 0.637424820000000, 0.475993025000000 ] mass: 79.904000 reduced_to: 61 - 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symbol: Br # 108 coordinates: [ 0.666666666666667, 0.862575180000000, 0.524006975000000 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 109 coordinates: [ 0.166666666666667, 0.929707180000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 110 coordinates: [ 0.500000000000000, 0.929707180000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 111 coordinates: [ 0.833333333333333, 0.929707180000000, 0.375000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 112 coordinates: [ 0.166666666666667, 0.929707180000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 113 coordinates: [ 0.500000000000000, 0.929707180000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 114 coordinates: [ 0.833333333333333, 0.929707180000000, 0.875000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 115 coordinates: [ 0.000000000000000, 0.570292820000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 116 coordinates: [ 0.333333333333333, 0.570292820000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 117 coordinates: [ 0.666666666666667, 0.570292820000000, 0.125000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 118 coordinates: [ 0.000000000000000, 0.570292820000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 119 coordinates: [ 0.333333333333333, 0.570292820000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 120 coordinates: [ 0.666666666666667, 0.570292820000000, 0.625000000000000 ] mass: 79.904000 reduced_to: 79born_effective_charge:- # 1 (In) - [ 2.096533720000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.894112100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.112589710000000 ]- # 2 (In) - [ 2.096533720000000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.894112100000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.112589710000000 ]- # 3 (Ca) - [ 2.530198170000000, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.620605010000000, 0.497683020000000 ] - 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