# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/66b01ae8-18ed-4b66-8bf8-b578d90ae102/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 U(OF)2 / R-3m (166) / materials id 27980](https://mdr.nims.go.jp/datasets/6b806564-b6f7-420d-9015-313cafef36d4) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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atom: 121 pair_distance: 7.33477013 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5127, 5128, 5129, 5130 ] - atom: 127 pair_distance: 2.41522449 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5131, 5132, 5133, 5134 ] - atom: 129 pair_distance: 6.38961479 displacements: - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5135, 5136, 5137, 5138 ] - atom: 130 pair_distance: 4.83013905 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5139, 5140, 5141, 5142 ]displacement_pair_info: number_of_singles: 12 number_of_pairs: 5130 duplicated_supercell_ids: # 0 means perfect supercell - [ 1183, 94 ] - [ 1993, 95 ] - [ 1184, 499 ] - [ 1994, 500 ] - [ 2805, 861 ] - [ 2985, 862 ] - [ 2806, 1041 ] - [ 2986, 1042 ] - [ 3163, 256 ] - [ 3973, 257 ] - [ 4783, 260 ] - [ 4963, 261 ] - [ 3164, 661 ] - [ 3974, 662 ] - [ 4784, 665 ] - [ 4964, 666 ] - [ 3167, 931 ] - [ 3977, 932 ] - [ 4785, 933 ] - [ 4965, 934 ] - [ 3168, 1111 ] - [ 3978, 1112 ] - [ 4786, 1113 ] - [ 4966, 1114 ] - [ 3325, 1669 ] - [ 4135, 1670 ] - [ 4819, 1673 ] - [ 4999, 1674 ] - [ 3326, 2479 ] - [ 4136, 2480 ] - [ 4820, 2483 ] - [ 5000, 2484 ] - 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