# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/349431a7-fb8f-4e65-8379-0199c08661d6/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 ScTc2W / Fm-3m (225) / materials id 862725](https://mdr.nims.go.jp/datasets/3b321505-cf68-42f3-bf21-a0ffb9761e60) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 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, 3.128271240000000, 3.128271240000000 ] # a - [ 3.128271240000000, 0.000000000000000, 3.128271240000000 ] # b - [ 3.128271240000000, 3.128271240000000, 0.000000000000000 ] # c points: - symbol: Sc # 1 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 44.955912 - symbol: Tc # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 98.000000 - symbol: Tc # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 98.000000 - symbol: W # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 183.840000 reciprocal_lattice: # without 2pi - [ -0.159832687654028, 0.159832687654028, 0.159832687654028 ] # a* - [ 0.159832687654028, -0.159832687654028, 0.159832687654028 ] # b* - [ 0.159832687654028, 0.159832687654028, -0.159832687654028 ] # c*unit_cell: lattice: - [ 6.256542480000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 6.256542480000000, 0.000000000000000 ] # b - 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