# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/c54efb9b-b881-4f8e-97ab-8a9870b16b6f/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 Si / Fd-3m (227) / materials id 149](https://mdr.nims.go.jp/datasets/39c3c7f1-8580-402e-b963-192613e45efe) ## Fulltext phono3py: version: "3.21.0" 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:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.717280810000000, 2.717280810000000 ] # a - [ 2.717280810000000, 0.000000000000000, 2.717280810000000 ] # b - [ 2.717280810000000, 2.717280810000000, 0.000000000000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reciprocal_lattice: # without 2pi - [ -0.184007482097516, 0.184007482097516, 0.184007482097516 ] # a* - [ 0.184007482097516, -0.184007482097516, 0.184007482097516 ] # b* - [ 0.184007482097516, 0.184007482097516, -0.184007482097516 ] # c*unit_cell: lattice: - [ 5.434561620000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.434561620000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.434561620000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 2 - symbol: Si # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 2supercell: lattice: - [ 10.869123240000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.869123240000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.869123240000000 ] # c points: - symbol: Si # 1 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 2 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 3 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 4 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 9 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 10 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 11 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 12 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 13 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 14 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 15 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 16 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 17 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 18 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 19 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 20 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 25 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 26 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 27 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 28 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 29 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 30 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 31 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 32 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 34 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 35 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 38 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 39 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 41 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 42 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 43 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 44 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 45 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 46 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 47 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 48 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 49 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 50 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 51 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 52 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 28.085500 reduced_to: 1 - symbol: Si # 57 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 58 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 59 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 60 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 61 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 62 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 63 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9 - symbol: Si # 64 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 28.085500 reduced_to: 9nac: born_effective_charge: - 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