# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8fbb84fc-56e1-4d18-9b6d-343eb60f0b9b/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 BeSe / F-43m (216) / materials id 1541](https://mdr.nims.go.jp/datasets/9e298300-4b6a-4c77-8e04-b239dee86abf) ## 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, 2.567734890000000, 2.567734890000000 ] # a - [ 2.567734890000000, 0.000000000000000, 2.567734890000000 ] # b - [ 2.567734890000000, 2.567734890000000, 0.000000000000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 - symbol: Se # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 78.960000 reciprocal_lattice: # without 2pi - [ -0.194724152383192, 0.194724152383192, 0.194724152383192 ] # a* - [ 0.194724152383192, -0.194724152383192, 0.194724152383192 ] # b* - [ 0.194724152383192, 0.194724152383192, -0.194724152383192 ] # c*unit_cell: lattice: - [ 5.135469780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.135469780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.135469780000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Se # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 6 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 78.960000 reduced_to: 5 - symbol: Se # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 78.960000 reduced_to: 5supercell: lattice: - [ 10.270939560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.270939560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.270939560000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 9 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 10 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 11 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 12 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 13 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 14 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 15 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 16 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - 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