# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/40ab66cf-3e2a-49f9-80d6-a5ac78f6fa33/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 Ba2CePtO6 / Fm-3m (225) / materials id 21879](https://mdr.nims.go.jp/datasets/a5f5f4c8-94e4-44c1-b01d-88715ac09f33) ## 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: Ce # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 140.116000 - symbol: Pt # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ -0.119052818962946, 0.119052818962946, 0.119052818962946 ] # a* - [ 0.119052818962946, -0.119052818962946, 0.119052818962946 ] # b* - [ 0.119052818962946, 0.119052818962946, -0.119052818962946 ] # c*unit_cell: lattice: - [ 8.399633109999998, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.399633109999998, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.399633109999998 ] # c points: - symbol: O # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.761496736884625 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.761496736884625, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.238503263115375, 0.000000000000000, 0.000000000000000 ] mass: 15.999400 reduced_to: 3 - 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[ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 703, 704 ] - atom: 15 pair_distance: 4.73951145 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 705, 706 ] - atom: 25 pair_distance: 3.63714783 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: [ 707, 708, 709, 710 ] - atom: 29 pair_distance: 3.63714783 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: [ 711, 712, 713, 714 ] - atom: 33 pair_distance: 4.19981655 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 715, 716 ] - atom: 34 pair_distance: 7.27429566 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 717, 718 ] - atom: 35 pair_distance: 4.19981655 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 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: 5.93943753 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 723, 724 ] - atom: 39 pair_distance: 5.93943753 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 - [ 395, 99 ] - [ 465, 100 ] - [ 396, 243 ] - [ 466, 244 ] - [ 399, 327 ] - [ 469, 328 ] - [ 400, 375 ] - [ 470, 376 ] - [ 565, 451 ] - [ 613, 452 ] - [ 566, 521 ] - [ 614, 522 ] - [ 661, 459 ] - [ 709, 460 ] - [ 662, 529 ] - [ 710, 530 ]