# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8db049ea-a75c-44ef-85da-e8fba770ca03/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 GeF4 / I-43m (217) / materials id 9816](https://mdr.nims.go.jp/datasets/56c0e888-8cce-4672-943f-1a0e9307d728) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I-43m" number: 217 Hall_symbol: "I -4 2 3"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ -2.736603924999999, 2.736603924999999, 2.736603924999999 ] # a - [ 2.736603924999999, -2.736603924999999, 2.736603924999999 ] # b - [ 2.736603924999999, 2.736603924999999, -2.736603924999999 ] # c points: - symbol: F # 1 coordinates: [ 0.000000000000000, 0.640729313747790, 0.000000000000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.359270686252210, 0.359270686252210, 0.359270686252210 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.640729313747790 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.640729313747790, 0.000000000000000, 0.000000000000000 ] mass: 18.998403 - symbol: Ge # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 72.640000 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.182708208313339, 0.182708208313339 ] # a* - [ 0.182708208313339, 0.000000000000000, 0.182708208313339 ] # b* - [ 0.182708208313339, 0.182708208313339, 0.000000000000000 ] # c*unit_cell: lattice: - [ 5.473207849999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.473207849999999, 0.000000000000000 ] # b - 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