# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/ba9664ff-cb07-42e3-8dd9-903a31ce4f04/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 Mg(InS2)2 / Fd-3m (227) / materials id 20493](https://mdr.nims.go.jp/datasets/1b2f78a5-ad03-493a-8611-9927e4d21999) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: In # 50 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 114.818000 reduced_to: 42 - symbol: In # 51 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 52 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 114.818000 reduced_to: 44 - symbol: In # 53 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 54 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 114.818000 reduced_to: 42 - symbol: In # 55 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 56 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 114.818000 reduced_to: 44nac: born_effective_charge: - # 1 (Mg) - [ 2.344532997142873, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.344532997142873, -0.000000000000000 ] - 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[ 0.135860420000000, 0.135860420000000, -2.226644422857146 ] - # 7 (S) - [ -2.226644422857146, -0.135860420000000, -0.135860420000000 ] - [ -0.135860420000000, -2.226644422857146, -0.135860420000000 ] - [ -0.135860420000000, -0.135860420000000, -2.226644422857146 ] - # 8 (S) - [ -2.226644422857146, 0.135860420000000, -0.135860420000000 ] - [ 0.135860420000000, -2.226644422857146, 0.135860420000000 ] - [ -0.135860420000000, 0.135860420000000, -2.226644422857146 ] - # 9 (S) - [ -2.226644422857146, -0.135860420000000, 0.135860420000000 ] - [ -0.135860420000000, -2.226644422857146, 0.135860420000000 ] - [ 0.135860420000000, 0.135860420000000, -2.226644422857146 ] - # 10 (S) - [ -2.226644422857146, 0.135860420000000, -0.135860420000000 ] - [ 0.135860420000000, -2.226644422857146, 0.135860420000000 ] - [ -0.135860420000000, 0.135860420000000, -2.226644422857146 ] - # 11 (In) - [ 3.281022347142854, 0.578300740000002, 0.578300740000002 ] - [ 0.578300740000002, 3.281022347142854, 0.578300740000002 ] - 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