# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f1864ad6-dbd4-42ab-960c-e5d37861aebc/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 Ba2ErSbO6 / Fm-3m (225) / materials id 6231](https://mdr.nims.go.jp/datasets/4dade9c8-5c6a-4dc3-859f-d1226f11ca70) ## 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: - 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symbol: Ba # 9 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 - symbol: Er # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 167.259000 reciprocal_lattice: # without 2pi - [ -0.119320251048281, 0.119320251048281, 0.119320251048281 ] # a* - [ 0.119320251048281, -0.119320251048281, 0.119320251048281 ] # b* - [ 0.119320251048281, 0.119320251048281, -0.119320251048281 ] # c*unit_cell: lattice: - [ 8.380807040000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.380807040000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.380807040000001 ] # c points: - symbol: O # 1 coordinates: [ 0.500000000000000, 0.738624220148878, 0.000000000000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.738624220148878 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761375779851122 ] mass: 15.999400 reduced_to: 3 - 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[ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 677, 678 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 10 paired_with: - atom: 1 pair_distance: 2.19053998 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: [ 679, 680, 681, 682 ] - atom: 3 pair_distance: 4.64316012 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: [ 683, 684, 685, 686 ] - atom: 4 pair_distance: 2.19053998 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - 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atom: 10 pair_distance: 6.31802411 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 699, 700 ] - atom: 12 pair_distance: 6.31802411 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 701, 702 ] - atom: 16 pair_distance: 4.64316012 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 703, 704 ] - atom: 18 pair_distance: 4.64316012 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 705, 706 ] - atom: 25 pair_distance: 4.19040352 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 707, 708 ] - atom: 26 pair_distance: 7.25799180 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 709, 710 ] - atom: 27 pair_distance: 4.19040352 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 711, 712 ] - atom: 29 pair_distance: 3.62899590 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 713, 714, 715, 716 ] - atom: 33 pair_distance: 3.62899590 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 717, 718, 719, 720 ] - atom: 37 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 721, 722 ] - atom: 38 pair_distance: 5.92612549 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 723, 724 ] - atom: 39 pair_distance: 5.92612549 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 725, 726 ]displacement_pair_info: number_of_singles: 10 number_of_pairs: 716 duplicated_supercell_ids: # 0 means perfect supercell - [ 491, 115 ] - [ 561, 116 ] - [ 492, 259 ] - [ 562, 260 ] - [ 493, 333 ] - [ 563, 334 ] - [ 494, 381 ] - [ 564, 382 ] - [ 533, 431 ] - [ 603, 432 ] - [ 534, 479 ] - [ 604, 480 ] - [ 667, 555 ] - [ 715, 556 ] - [ 668, 625 ] - [ 716, 626 ]