# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/14c4c400-cd5f-4378-99ec-99f239bafd67/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 Cs2H6Pt / Fm-3m (225) / materials id 643243](https://mdr.nims.go.jp/datasets/b0b03681-1b0b-4eec-bd8d-e028c9a06234) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 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: - [ 0.000000000000000, 4.363222445000000, 4.363222445000000 ] # a - [ 4.363222445000000, 0.000000000000000, 4.363222445000000 ] # b - [ 4.363222445000000, 4.363222445000000, 0.000000000000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 - symbol: H # 3 coordinates: [ 0.188743912674471, 0.811256087325529, 0.811256087325529 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.811256087325529, 0.188743912674471, 0.811256087325529 ] mass: 1.007940 - symbol: H # 5 coordinates: [ 0.188743912674471, 0.188743912674471, 0.811256087325529 ] mass: 1.007940 - symbol: H # 6 coordinates: [ 0.811256087325529, 0.188743912674471, 0.188743912674471 ] mass: 1.007940 - symbol: H # 7 coordinates: [ 0.188743912674471, 0.811256087325529, 0.188743912674471 ] mass: 1.007940 - symbol: H # 8 coordinates: [ 0.811256087325529, 0.811256087325529, 0.188743912674471 ] mass: 1.007940 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.114594203321669, 0.114594203321669, 0.114594203321669 ] # a* - [ 0.114594203321669, -0.114594203321669, 0.114594203321669 ] # b* - [ 0.114594203321669, 0.114594203321669, -0.114594203321669 ] # c*unit_cell: lattice: - [ 8.726444890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.726444890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.726444890000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.811256087325529, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.311256087325529, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.688743912674471 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.188743912674471, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.688743912674471, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.811256087325529 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.811256087325529, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.811256087325529, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.188743912674471 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.188743912674471, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.188743912674471, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.311256087325529 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.311256087325529, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.311256087325529, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.188743912674471 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.688743912674471, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.688743912674471, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.311256087325529 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.311256087325529, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.811256087325529, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.688743912674471 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.688743912674471, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.188743912674471, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.811256087325529 ] mass: 1.007940 reduced_to: 14 - symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33supercell: lattice: - [ 8.726444890000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.726444890000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.726444890000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 4 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 5 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 7 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 2 - symbol: H # 9 coordinates: [ 0.811256087325529, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 10 coordinates: [ 0.500000000000000, 0.311256087325529, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.688743912674471 ] mass: 1.007940 reduced_to: 11 - symbol: H # 12 coordinates: [ 0.188743912674471, 0.000000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 13 coordinates: [ 0.500000000000000, 0.688743912674471, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 14 coordinates: [ 0.000000000000000, 0.000000000000000, 0.811256087325529 ] mass: 1.007940 reduced_to: 14 - symbol: H # 15 coordinates: [ 0.811256087325529, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 16 coordinates: [ 0.500000000000000, 0.811256087325529, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.188743912674471 ] mass: 1.007940 reduced_to: 11 - symbol: H # 18 coordinates: [ 0.188743912674471, 0.500000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 19 coordinates: [ 0.500000000000000, 0.188743912674471, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 20 coordinates: [ 0.000000000000000, 0.500000000000000, 0.311256087325529 ] mass: 1.007940 reduced_to: 14 - symbol: H # 21 coordinates: [ 0.311256087325529, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 22 coordinates: [ 0.000000000000000, 0.311256087325529, 0.500000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 23 coordinates: [ 0.000000000000000, 0.000000000000000, 0.188743912674471 ] mass: 1.007940 reduced_to: 11 - symbol: H # 24 coordinates: [ 0.688743912674471, 0.000000000000000, 0.500000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 25 coordinates: [ 0.000000000000000, 0.688743912674471, 0.500000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.311256087325529 ] mass: 1.007940 reduced_to: 14 - symbol: H # 27 coordinates: [ 0.311256087325529, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 9 - symbol: H # 28 coordinates: [ 0.000000000000000, 0.811256087325529, 0.000000000000000 ] mass: 1.007940 reduced_to: 10 - symbol: H # 29 coordinates: [ 0.000000000000000, 0.500000000000000, 0.688743912674471 ] mass: 1.007940 reduced_to: 11 - symbol: H # 30 coordinates: [ 0.688743912674471, 0.500000000000000, 0.000000000000000 ] mass: 1.007940 reduced_to: 12 - symbol: H # 31 coordinates: [ 0.000000000000000, 0.188743912674471, 0.000000000000000 ] mass: 1.007940 reduced_to: 13 - symbol: H # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.811256087325529 ] mass: 1.007940 reduced_to: 14 - symbol: Pt # 33 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 195.084000 reduced_to: 33 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 33nac: born_effective_charge: - # 1 (Cs) - [ 1.191806441111107, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.191806441111107, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.191806441111107 ] - # 2 (Cs) - [ 1.191806441111107, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.191806441111107, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.191806441111107 ] - # 3 (H) - [ -0.969603618888885, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.059954501111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.059954501111112 ] - # 4 (H) - [ 0.059954501111112, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -0.969603618888885, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.059954501111112 ] - # 5 (H) - [ 0.059954501111112, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.059954501111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.969603618888885 ] - # 6 (H) - [ -0.969603618888885, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.059954501111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.059954501111112 ] - 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atom: 16 pair_distance: 6.38656699 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 537, 538, 539, 540 ] - atom: 18 pair_distance: 6.38656699 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 541, 542 ] - atom: 20 pair_distance: 5.13957492 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 543, 544, 545, 546 ] - atom: 21 pair_distance: 5.13957492 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 547, 548 ] - atom: 24 pair_distance: 5.13957492 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 549, 550 ] - atom: 33 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 551, 552 ] - atom: 34 pair_distance: 6.17052836 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 553, 554 ] - atom: 35 pair_distance: 6.17052836 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 555, 556 ]displacement_pair_info: number_of_singles: 8 number_of_pairs: 548 duplicated_supercell_ids: # 0 means perfect supercell - [ 133, 23 ] - [ 261, 24 ] - [ 391, 25 ] - [ 433, 26 ] - [ 134, 85 ] - [ 262, 86 ] - [ 392, 87 ] - [ 434, 88 ] - [ 475, 65 ] - [ 517, 66 ] - [ 476, 127 ] - [ 518, 128 ] - [ 288, 0 ] - [ 160, 0 ] - [ 287, 0 ] - [ 159, 0 ]