# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/4c4dba8b-07cc-4bb9-a360-b514ddc13d96/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 [First-principles lattice thermal conductivity calculation for CaInBr3 / Cmcm (63) / materials id 28534](https://mdr.nims.go.jp/datasets/696546d8-647a-4616-ab7f-fd3318424ca8) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_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: - [ 2.096960159999999, -6.905823229999999, 0.000000000000000 ] # a - 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symbol: Br # 108 coordinates: [ 0.666666666666667, 0.862561063136301, 0.524010726541905 ] mass: 79.904000 reduced_to: 67 - symbol: Br # 109 coordinates: [ 0.166666666666667, 0.929740860348848, 0.375000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 110 coordinates: [ 0.500000000000000, 0.929740860348848, 0.375000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 111 coordinates: [ 0.833333333333333, 0.929740860348848, 0.375000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 112 coordinates: [ 0.166666666666667, 0.929740860348848, 0.875000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 113 coordinates: [ 0.500000000000000, 0.929740860348848, 0.875000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 114 coordinates: [ 0.833333333333333, 0.929740860348848, 0.875000000000000 ] mass: 79.904000 reduced_to: 73 - symbol: Br # 115 coordinates: [ 0.000000000000000, 0.570259139651152, 0.125000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 116 coordinates: [ 0.333333333333333, 0.570259139651152, 0.125000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 117 coordinates: [ 0.666666666666667, 0.570259139651152, 0.125000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 118 coordinates: [ 0.000000000000000, 0.570259139651152, 0.625000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 119 coordinates: [ 0.333333333333333, 0.570259139651152, 0.625000000000000 ] mass: 79.904000 reduced_to: 79 - symbol: Br # 120 coordinates: [ 0.666666666666667, 0.570259139651152, 0.625000000000000 ] mass: 79.904000 reduced_to: 79nac: born_effective_charge: - # 1 (In) - [ 2.095162258000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.919000410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.113289220000000 ] - # 2 (In) - [ 2.095162258000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.919000410000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.113289220000000 ] - # 3 (Ca) - [ 2.528733598000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.615805860000001, 0.494725870000000 ] - 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