# Fileset [phonopy_mlp_eval_fc2_dataset.yaml.xz](https://mdr.nims.go.jp/filesets/0e741216-fad0-4721-ad81-c3e033cbe63a/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 Zr6CoCl15 / Im-3m (229) / materials id 28734](https://mdr.nims.go.jp/datasets/583fa4ed-74b6-46b2-94c2-d818e3d9d902) ## Fulltext phonopy: version: "2.44.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Im-3m" number: 229 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:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Zr # 36 coordinates: [ 0.240311649203292, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 36 - symbol: Zr # 37 coordinates: [ 0.759688350796708, 0.000000000000000, 0.000000000000000 ] mass: 91.224000 reduced_to: 37 - symbol: Zr # 38 coordinates: [ 0.000000000000000, 0.240311649203292, 0.000000000000000 ] mass: 91.224000 reduced_to: 38 - symbol: Zr # 39 coordinates: [ 0.500000000000000, 0.500000000000000, 0.259688350796707 ] mass: 91.224000 reduced_to: 33 - symbol: Zr # 40 coordinates: [ 0.500000000000000, 0.500000000000000, 0.740311649203292 ] mass: 91.224000 reduced_to: 34 - symbol: Zr # 41 coordinates: [ 0.500000000000000, 0.259688350796707, 0.500000000000000 ] mass: 91.224000 reduced_to: 35 - symbol: Zr # 42 coordinates: [ 0.740311649203292, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 36 - symbol: Zr # 43 coordinates: [ 0.259688350796707, 0.500000000000000, 0.500000000000000 ] mass: 91.224000 reduced_to: 37 - symbol: Zr # 44 coordinates: [ 0.500000000000000, 0.740311649203292, 0.500000000000000 ] mass: 91.224000 reduced_to: 38nac: born_effective_charge: - # 1 (Cl) - [ -1.229836209999999, 0.000000000000000, -0.149184340000000 ] - [ 0.000000000000000, -0.320394649999998, 0.000000000000000 ] - [ -0.149184340000000, 0.000000000000000, -1.229836209999999 ] - # 2 (Cl) - [ -0.594943959999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.594943959999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -5.015040520000008 ] - # 3 (Cl) - [ -5.015040520000008, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.594943959999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.594943959999999 ] - # 4 (Cl) - [ -0.594943959999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -5.015040520000008, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.594943959999999 ] - # 5 (Cl) - [ -1.229836209999999, 0.000000000000000, 0.149184340000000 ] - [ 0.000000000000000, -0.320394649999998, 0.000000000000000 ] - [ 0.149184340000000, 0.000000000000000, -1.229836209999999 ] - # 6 (Cl) - [ -0.320394649999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.229836209999999, -0.149184340000000 ] - [ 0.000000000000000, -0.149184340000000, -1.229836209999999 ] - # 7 (Cl) - [ -1.229836209999999, 0.000000000000000, 0.149184340000000 ] - [ 0.000000000000000, -0.320394649999998, 0.000000000000000 ] - [ 0.149184340000000, 0.000000000000000, -1.229836209999999 ] - # 8 (Cl) - [ -0.320394649999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.229836209999999, 0.149184340000000 ] - [ 0.000000000000000, 0.149184340000000, -1.229836209999999 ] - # 9 (Cl) - [ -0.320394649999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.229836209999999, -0.149184340000000 ] - [ 0.000000000000000, -0.149184340000000, -1.229836209999999 ] - # 10 (Cl) - [ -1.229836209999999, 0.149184340000000, 0.000000000000000 ] - [ 0.149184340000000, -1.229836209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.320394649999999 ] - # 11 (Cl) - [ -1.229836209999999, -0.149184340000000, 0.000000000000000 ] - [ -0.149184340000000, -1.229836209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.320394649999999 ] - # 12 (Cl) - [ -0.320394649999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.229836209999999, 0.149184340000000 ] - [ 0.000000000000000, 0.149184340000000, -1.229836209999999 ] - # 13 (Cl) - [ -1.229836209999999, 0.000000000000000, -0.149184340000000 ] - [ 0.000000000000000, -0.320394649999998, 0.000000000000000 ] - [ -0.149184340000000, 0.000000000000000, -1.229836209999999 ] - # 14 (Cl) - [ -1.229836209999999, 0.149184340000000, 0.000000000000000 ] - [ 0.149184340000000, -1.229836209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.320394649999999 ] - # 15 (Cl) - [ -1.229836209999999, -0.149184340000000, 0.000000000000000 ] - [ -0.149184340000000, -1.229836209999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.320394649999999 ] - # 16 (Co) - [ -4.195693940000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.195693940000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -4.195693940000006 ] - # 17 (Zr) - [ 2.982477679999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.982477679999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.795489970000006 ] - # 18 (Zr) - [ 2.982477679999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.982477679999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.795489970000006 ] - # 19 (Zr) - [ 2.982477679999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.795489970000006, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.982477679999996 ] - # 20 (Zr) - [ 4.795489970000006, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.982477679999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.982477679999996 ] - # 21 (Zr) - 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