# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/1ce90570-372a-4cb7-a130-33b37f81e698/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 Sc2MnS4 / Fd-3m (227) / materials id 3930](https://mdr.nims.go.jp/datasets/33e9e011-d420-4275-8e45-9ce2367a19b2) ## Fulltext phonopy: version: "2.44.0" 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ -1.834820840000003, -1.834820840000003, 4.003833490000003 ] - # 12 (Sc) - [ 4.003833490000003, -1.834820840000003, 1.834820840000003 ] - [ -1.834820840000003, 4.003833490000003, -1.834820840000003 ] - [ 1.834820840000003, -1.834820840000003, 4.003833490000003 ] - # 13 (Mn) - [ 2.699165499999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.699165499999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.699165499999995 ] - # 14 (Mn) - [ 2.699165499999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.699165499999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.699165499999995 ] dielectric_constant: - [ 169.806851610000137, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 169.806851610000137, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 169.806851610000137 ] unit_conversion_factor: 14.399652dataset: displacements: - # 1 - [ 0.0045049289453820, -0.0027945425751063, -0.0084791595687885 ] - 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