# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a427cfc8-7469-4c8d-b8fa-fb8242912fc8/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 NbBO4 / I4_1/amd (141) / materials id 8615](https://mdr.nims.go.jp/datasets/572afebc-106c-4b3e-9992-fe3290fcdb8b) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4_1/amd" number: 141 Hall_symbol: "I 4bw 2bw -1bw"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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atom: 46 pair_distance: 5.21425582 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2281, 2282 ] - atom: 47 pair_distance: 3.42096670 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2283, 2284 ] - atom: 48 pair_distance: 5.18003505 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2285, 2286 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_id: 14 paired_with: - atom: 1 pair_distance: 2.75043178 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2287, 2288 ] - atom: 2 pair_distance: 2.75043178 displacements: - 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atom: 7 pair_distance: 3.42096670 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2299, 2300 ] - atom: 8 pair_distance: 5.18003505 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2301, 2302 ] - atom: 9 pair_distance: 3.84883955 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: [ 2303, 2304, 2305, 2306 ] - atom: 10 pair_distance: 5.87281324 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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[ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2331, 2332, 2333, 2334 ] - atom: 19 pair_distance: 2.10671298 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: [ 2335, 2336, 2337, 2338 ] - atom: 20 pair_distance: 3.87574124 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: [ 2339, 2340, 2341, 2342 ] - atom: 21 pair_distance: 3.87574124 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: [ 2343, 2344, 2345, 2346 ] - atom: 22 pair_distance: 2.10671298 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: [ 2347, 2348, 2349, 2350 ] - atom: 27 pair_distance: 4.06370836 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: [ 2351, 2352, 2353, 2354 ] - atom: 28 pair_distance: 4.58915516 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: [ 2355, 2356, 2357, 2358 ] - atom: 31 pair_distance: 2.06087545 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: [ 2359, 2360, 2361, 2362 ] - atom: 32 pair_distance: 5.47358093 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: [ 2363, 2364, 2365, 2366 ] - atom: 41 pair_distance: 0.00000000 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2367, 2368 ] - atom: 42 pair_distance: 5.50086357 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2369, 2370 ] - atom: 43 pair_distance: 5.18003505 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2371, 2372 ] - atom: 44 pair_distance: 3.42096670 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2373, 2374 ] - atom: 45 pair_distance: 5.21425582 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2375, 2376 ] - atom: 46 pair_distance: 5.21425582 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2377, 2378 ] - atom: 47 pair_distance: 3.42096670 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2379, 2380 ] - atom: 48 pair_distance: 5.18003505 displacements: - [ 0.0044350400959668, 0.0044350400959668, 0.0077885068334267 ] - [ -0.0044350400959668, -0.0044350400959668, -0.0077885068334267 ] displacement_ids: [ 2381, 2382 ]displacement_pair_info: number_of_singles: 14 number_of_pairs: 2368 duplicated_supercell_ids: # 0 means perfect supercell - [ 1489, 385 ] - [ 1665, 386 ] - [ 1490, 481 ] - [ 1666, 482 ] - [ 2209, 1633 ] - [ 2305, 1634 ] - [ 2210, 1809 ] - [ 2306, 1810 ] - [ 1250, 0 ] - [ 962, 0 ] - [ 1249, 0 ] - [ 961, 0 ] - [ 1698, 0 ] - [ 1522, 0 ] - [ 1697, 0 ] - [ 1521, 0 ]