# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/aa64a1ef-e4b6-498e-b954-61f2e334a6a0/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 ThSbRh / F-43m (216) / materials id 10623](https://mdr.nims.go.jp/datasets/f4a8fb73-1c04-4363-a608-f613f86a7c43) ## 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, 3.319439015000000, 3.319439015000000 ] # a - [ 3.319439015000000, 0.000000000000000, 3.319439015000000 ] # b - [ 3.319439015000000, 3.319439015000000, 0.000000000000000 ] # c points: - symbol: Rh # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 102.905500 - symbol: Sb # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 - symbol: Th # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reciprocal_lattice: # without 2pi - [ -0.150627861437002, 0.150627861437002, 0.150627861437002 ] # a* - [ 0.150627861437002, -0.150627861437002, 0.150627861437002 ] # b* - [ 0.150627861437002, 0.150627861437002, -0.150627861437002 ] # c*unit_cell: lattice: - [ 6.638878030000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.638878030000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.638878030000000 ] # c points: - symbol: Rh # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 3 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 4 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Sb # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Th # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 232.038060 reduced_to: 9 - symbol: Th # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 232.038060 reduced_to: 9supercell: lattice: - [ 13.277756060000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 13.277756060000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 13.277756060000000 ] # c points: - symbol: Rh # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 7 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 8 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 9 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 10 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 11 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 12 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 13 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 15 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 16 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 17 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 18 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 19 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 20 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 21 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 22 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 23 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 24 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 25 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 26 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 27 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 28 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 29 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 30 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 31 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Rh # 32 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 102.905500 reduced_to: 1 - symbol: Sb # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 35 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 36 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 37 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 38 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 39 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 40 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 121.760000 reduced_to: 33 - symbol: Sb # 41 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 121.760000 reduced_to: 33 - 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