# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9c8ec409-91c7-4a49-bc0b-bafb9606953c/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 Na2Pd3O4 / Immm (71) / materials id 27562](https://mdr.nims.go.jp/datasets/58349d26-6e2c-403c-b6c6-0ab18fc848cf) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.525351690000000, 2.716495715000000, 6.598696820000002 ] # a - 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atom: 125 pair_distance: 7.52956248 displacements: - [ 0.0058098792770752, 0.0051734010799968, 0.0062834086331624 ] - [ -0.0058098792770752, -0.0051734010799968, -0.0062834086331624 ] displacement_ids: [ 9805, 9806 ] - atom: 126 pair_distance: 8.12410624 displacements: - [ 0.0074683049090984, 0.0066501444935231, 0.0000000000000000 ] - [ -0.0074683049090984, -0.0066501444935231, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9807, 9808, 9809, 9810 ] - atom: 127 pair_distance: 9.69130928 displacements: - [ 0.0058098792770752, 0.0051734010799968, 0.0062834086331624 ] - [ -0.0058098792770752, -0.0051734010799968, -0.0062834086331624 ] displacement_ids: [ 9811, 9812 ] - atom: 129 pair_distance: 3.40966149 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9813, 9814, 9815, 9816, 9817, 9818 ] - atom: 130 pair_distance: 5.49903389 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9819, 9820, 9821, 9822, 9823, 9824 ] - atom: 137 pair_distance: 7.29718072 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9825, 9826, 9827, 9828, 9829, 9830 ] - atom: 138 pair_distance: 8.47717103 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9831, 9832, 9833, 9834, 9835, 9836 ]displacement_pair_info: number_of_singles: 24 number_of_pairs: 9812 duplicated_supercell_ids: # 0 means perfect supercell - [ 3625, 409 ] - [ 4097, 410 ] - [ 3626, 1273 ] - [ 4098, 1274 ] - [ 5507, 2899 ] - [ 5757, 2900 ] - [ 5508, 3367 ] - [ 5758, 3368 ] - [ 6005, 601 ] - [ 6477, 602 ] - [ 6949, 603 ] - [ 7417, 604 ] - [ 7885, 605 ] - [ 8133, 606 ] - [ 6006, 1465 ] - [ 6478, 1466 ] - [ 6950, 1467 ] - [ 7418, 1468 ] - [ 7886, 1469 ] - [ 8134, 1470 ] - [ 6007, 2065 ] - [ 6479, 2066 ] - [ 6951, 2067 ] - [ 7419, 2068 ] - [ 7887, 2069 ] - [ 8135, 2070 ] - [ 6008, 2533 ] - [ 6480, 2534 ] - [ 6952, 2535 ] - [ 7420, 2536 ] - [ 7888, 2537 ] - [ 8136, 2538 ] - [ 6009, 3001 ] - [ 6481, 3002 ] - [ 6953, 3003 ] - [ 7421, 3004 ] - [ 7889, 3005 ] - [ 8137, 3006 ] - [ 6010, 3469 ] - [ 6482, 3470 ] - [ 6954, 3471 ] - [ 7422, 3472 ] - [ 7890, 3473 ] - [ 8138, 3474 ] - [ 8381, 697 ] - [ 8621, 698 ] - [ 8382, 1561 ] - [ 8622, 1562 ] - [ 9343, 3055 ] - [ 9591, 3056 ] - [ 9344, 3523 ] - [ 9592, 3524 ] - [ 7159, 4883 ] - [ 7627, 4884 ] - [ 7160, 5351 ] - [ 7628, 5352 ] - [ 7991, 5667 ] - [ 8239, 5668 ] - [ 7992, 5917 ] - [ 8240, 5918 ] - [ 8477, 3985 ] - [ 8717, 3986 ] - [ 8478, 4457 ] - [ 8718, 4458 ] - [ 9447, 5697 ] - [ 9695, 5698 ] - [ 9448, 5947 ] - [ 9696, 5948 ] - [ 8533, 6365 ] - [ 8773, 6366 ] - [ 9017, 6367 ] - [ 9257, 6368 ] - [ 9505, 6369 ] - [ 9753, 6370 ] - [ 8534, 6837 ] - [ 8774, 6838 ] - [ 9018, 6839 ] - [ 9258, 6840 ] - [ 9506, 6841 ] - [ 9754, 6842 ] - [ 8535, 7313 ] - [ 8775, 7314 ] - [ 9019, 7315 ] - [ 9259, 7316 ] - [ 9507, 7317 ] - [ 9755, 7318 ] - [ 8536, 7781 ] - [ 8776, 7782 ] - [ 9020, 7783 ] - [ 9260, 7784 ] - [ 9508, 7785 ] - [ 9756, 7786 ] - [ 8537, 8077 ] - [ 8777, 8078 ] - [ 9021, 8079 ] - [ 9261, 8080 ] - [ 9509, 8081 ] - [ 9757, 8082 ] - [ 8538, 8325 ] - [ 8778, 8326 ] - [ 9022, 8327 ] - [ 9262, 8328 ] - [ 9510, 8329 ] - [ 9758, 8330 ] - [ 890, 0 ] - [ 26, 0 ] - [ 889, 0 ] - [ 25, 0 ] - [ 3160, 0 ] - [ 2692, 0 ] - [ 3159, 0 ] - [ 2691, 0 ]