# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/255bbd17-3758-4ddf-8524-27a730174aca/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 MgS / F-43m (216) / materials id 13032](https://mdr.nims.go.jp/datasets/58ce4aa7-7e3c-459b-bb94-8bf749bb1e5e) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "F-43m" number: 216 Hall_symbol: "F -4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.825611160000000, 2.825611160000000 ] # a - [ 2.825611160000000, 0.000000000000000, 2.825611160000000 ] # b - [ 2.825611160000000, 2.825611160000000, 0.000000000000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 - symbol: S # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ -0.176952868490228, 0.176952868490228, 0.176952868490228 ] # a* - [ 0.176952868490228, -0.176952868490228, 0.176952868490228 ] # b* - [ 0.176952868490228, 0.176952868490228, -0.176952868490228 ] # c*unit_cell: lattice: - [ 5.651222320000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.651222320000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.651222320000000 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 5supercell: lattice: - [ 11.302444639999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.302444639999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.302444639999999 ] # c points: - symbol: Mg # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 21 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 22 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 23 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 24 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 29 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 30 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 31 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: Mg # 32 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 24.305000 reduced_to: 1 - symbol: S # 33 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 35 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 36 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 37 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - 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symbol: S # 47 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 48 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 32.065000 reduced_to: 33nac: born_effective_charge: - 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