# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/07b1441f-55c8-41e9-945a-644ec40d2c6c/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 NaPrTe2 / Fd-3m (227) / materials id 11151](https://mdr.nims.go.jp/datasets/32af04d2-46e9-4e5e-ae95-85911e1a2a7d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fd-3m" number: 227 Hall_symbol: "F 4d 2 3 -1d"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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[ -0.351634480000001, -0.351634480000001, -2.668815527499999 ] - # 12 (Te) - [ -2.668815527499999, -0.351634480000001, 0.351634480000001 ] - [ -0.351634480000001, -2.668815527499999, -0.351634480000001 ] - [ 0.351634480000001, -0.351634480000001, -2.668815527499999 ] - # 13 (Pr) - [ 3.966453792499991, -1.055073810000003, -1.055073810000003 ] - [ -1.055073810000003, 3.966453792499991, 1.055073810000003 ] - [ -1.055073810000003, 1.055073810000003, 3.966453792499991 ] - # 14 (Pr) - [ 3.966453792499991, 1.055073810000003, -1.055073810000003 ] - [ 1.055073810000003, 3.966453792499991, -1.055073810000003 ] - [ -1.055073810000003, -1.055073810000003, 3.966453792499991 ] - # 15 (Pr) - [ 3.966453792499991, -1.055073810000003, 1.055073810000003 ] - [ -1.055073810000003, 3.966453792499991, -1.055073810000003 ] - [ 1.055073810000003, -1.055073810000003, 3.966453792499991 ] - # 16 (Pr) - [ 3.966453792499991, 1.055073810000003, 1.055073810000003 ] - [ 1.055073810000003, 3.966453792499991, 1.055073810000003 ] - [ 1.055073810000003, 1.055073810000003, 3.966453792499991 ] dielectric_constant: - [ 8.272527749999997, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.272527749999997, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.272527749999997 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 1 paired_with: - atom: 1 pair_distance: 0.00000000 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: [ 7, 8, 9, 10 ] - atom: 2 pair_distance: 4.52185028 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 57 pair_distance: 9.04370056 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: [ 1241, 1242, 1243, 1244, 1245, 1246 ] - atom: 60 pair_distance: 4.52185028 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: [ 1247, 1248, 1249, 1250 ] - atom: 64 pair_distance: 4.52185028 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: [ 1251, 1252, 1253, 1254 ]displacement_pair_info: number_of_singles: 6 number_of_pairs: 1248 duplicated_supercell_ids: # 0 means perfect supercell - [ 423, 59 ] - [ 631, 60 ] - [ 424, 267 ] - [ 632, 268 ] - [ 841, 165 ] - [ 1049, 166 ] - [ 842, 373 ] - [ 1050, 374 ] - [ 891, 579 ] - [ 1099, 580 ] - [ 892, 787 ] - [ 1100, 788 ] - [ 218, 0 ] - [ 10, 0 ] - [ 217, 0 ] - [ 9, 0 ] - [ 686, 0 ] - [ 478, 0 ] - [ 685, 0 ] - [ 477, 0 ] - [ 1206, 0 ] - [ 998, 0 ] - [ 1205, 0 ] - [ 997, 0 ]