# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7c927494-9db1-4b45-8cc2-409cacbc6b04/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 In7GeIrO8 / F-43m (216) / materials id 558992](https://mdr.nims.go.jp/datasets/d32c48c2-5d03-443b-ba0a-d56e7170de22) ## 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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[ 0.000000000000000, 0.000000000000000, 3.377186080000001 ] - # 8 (Ge) - [ 3.155361959999995, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.155361959999995, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.155361959999995 ] - # 9 (Ir) - [ -3.314227080000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.314227080000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.314227080000002 ] - # 10 (O) - [ -2.611643700000001, -0.092238810000000, 0.092238810000000 ] - [ -0.092238810000000, -2.611643700000001, 0.092238810000000 ] - [ 0.092238810000000, 0.092238810000000, -2.611643700000001 ] - # 11 (O) - [ -2.739875270000000, -0.335885040000001, 0.335885040000001 ] - [ -0.335885040000001, -2.739875270000000, -0.335885040000001 ] - [ 0.335885040000001, -0.335885040000001, -2.739875270000000 ] - # 12 (O) - [ -2.611643700000001, 0.092238810000000, 0.092238810000000 ] - [ 0.092238810000000, -2.611643700000001, -0.092238810000000 ] - [ 0.092238810000000, -0.092238810000000, -2.611643700000001 ] - # 13 (O) - [ -2.739875270000000, 0.335885040000001, -0.335885040000001 ] - [ 0.335885040000001, -2.739875270000000, -0.335885040000001 ] - [ -0.335885040000001, -0.335885040000001, -2.739875270000000 ] - # 14 (O) - [ -2.611643700000001, 0.092238810000000, -0.092238810000000 ] - [ 0.092238810000000, -2.611643700000001, 0.092238810000000 ] - [ -0.092238810000000, 0.092238810000000, -2.611643700000001 ] - # 15 (O) - [ -2.739875270000000, -0.335885040000001, -0.335885040000001 ] - [ -0.335885040000001, -2.739875270000000, 0.335885040000001 ] - [ -0.335885040000001, 0.335885040000001, -2.739875270000000 ] - # 16 (O) - [ -2.611643700000001, -0.092238810000000, -0.092238810000000 ] - [ -0.092238810000000, -2.611643700000001, -0.092238810000000 ] - [ -0.092238810000000, -0.092238810000000, -2.611643700000001 ] - # 17 (O) - [ -2.739875270000000, 0.335885040000001, 0.335885040000001 ] - [ 0.335885040000001, -2.739875270000000, 0.335885040000001 ] - 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