# Fileset [phonopy_training_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/fd12aef1-aeb4-4215-b85b-650bd8254533/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 CaSO4 / Cmcm (63) / materials id 4406](https://mdr.nims.go.jp/datasets/f12a00fb-4616-4ce0-a4fa-91e94436662b) ## Fulltext phonopy: version: "2.24.2" 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.492586155000000, -3.087123235000000, 0.000000000000000 ] # a - 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symbol: S # 76 coordinates: [ 0.500000000000000, 0.576462200000002, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 77 coordinates: [ 0.000000000000000, 0.423537799999998, 0.750000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 78 coordinates: [ 0.500000000000000, 0.423537799999998, 0.750000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 79 coordinates: [ 0.000000000000000, 0.923537799999998, 0.750000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 80 coordinates: [ 0.500000000000000, 0.923537799999998, 0.750000000000000 ] mass: 32.065000 reduced_to: 69 - symbol: Ca # 81 coordinates: [ 0.250000000000000, 0.074390785000002, 0.250000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 82 coordinates: [ 0.750000000000000, 0.074390785000002, 0.250000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 83 coordinates: [ 0.250000000000000, 0.574390785000003, 0.250000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 84 coordinates: [ 0.750000000000000, 0.574390785000003, 0.250000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 85 coordinates: [ 0.250000000000000, 0.425609214999997, 0.750000000000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 86 coordinates: [ 0.750000000000000, 0.425609214999997, 0.750000000000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 87 coordinates: [ 0.250000000000000, 0.925609214999997, 0.750000000000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 88 coordinates: [ 0.750000000000000, 0.925609214999997, 0.750000000000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 89 coordinates: [ 0.000000000000000, 0.324390785000003, 0.250000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 90 coordinates: [ 0.500000000000000, 0.324390785000003, 0.250000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 91 coordinates: [ 0.000000000000000, 0.824390785000003, 0.250000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 92 coordinates: [ 0.500000000000000, 0.824390785000003, 0.250000000000000 ] mass: 40.078000 reduced_to: 81 - symbol: Ca # 93 coordinates: [ 0.000000000000000, 0.175609214999997, 0.750000000000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 94 coordinates: [ 0.500000000000000, 0.175609214999997, 0.750000000000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 95 coordinates: [ 0.000000000000000, 0.675609214999997, 0.750000000000000 ] mass: 40.078000 reduced_to: 85 - symbol: Ca # 96 coordinates: [ 0.500000000000000, 0.675609214999997, 0.750000000000000 ] mass: 40.078000 reduced_to: 85nac: born_effective_charge: - # 1 (O) - [ -1.931780118333333, 0.346834950000000, 0.000000000000000 ] - [ 0.413078180000000, -1.576775390000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.860511550000000 ] - # 2 (O) - [ -1.931780118333333, 0.346834950000000, 0.000000000000000 ] - [ 0.413078180000000, -1.576775390000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.860511550000000 ] - # 3 (O) - [ -1.931780118333333, -0.346834950000000, 0.000000000000000 ] - [ -0.413078180000000, -1.576775390000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.860511550000000 ] - # 4 (O) - [ -1.931780118333333, -0.346834950000000, 0.000000000000000 ] - [ -0.413078180000000, -1.576775390000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.860511550000000 ] - # 5 (O) - [ -0.894642478333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.673110740000000, 0.487754150000000 ] - [ 0.000000000000000, 0.575174960000000, -2.134163360000000 ] - # 6 (O) - [ -0.894642478333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.673110740000000, -0.487754150000000 ] - [ 0.000000000000000, -0.575174960000000, -2.134163360000000 ] - # 7 (O) - [ -0.894642478333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.673110740000000, -0.487754150000000 ] - [ 0.000000000000000, -0.575174960000000, -2.134163360000000 ] - # 8 (O) - [ -0.894642478333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.673110740000000, 0.487754150000000 ] - [ 0.000000000000000, 0.575174960000000, -2.134163360000000 ] - # 9 (S) - 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