# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/a5f65784-6797-435b-8a68-ef71ee29cba7/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 Ba(DyTe2)2 / Pnma (62) / materials id 17927](https://mdr.nims.go.jp/datasets/041e7b47-e0ea-4ef0-b4fc-3310b7de8beb) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Dy # 110 coordinates: [ 0.062620479147674, 0.312500000000000, 0.108894459456824 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 111 coordinates: [ 0.062620479147674, 0.562500000000000, 0.108894459456824 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 112 coordinates: [ 0.062620479147674, 0.812500000000000, 0.108894459456824 ] mass: 162.500000 reduced_to: 109nac: born_effective_charge: - # 1 (Te) - [ -1.967898728571429, 0.000000000000000, 0.560234150000000 ] - [ 0.000000000000000, -2.862014458571428, 0.000000000000000 ] - [ 0.779587220000000, 0.000000000000000, -3.758953850000000 ] - # 2 (Te) - [ -1.967898728571429, 0.000000000000000, 0.560234150000000 ] - [ 0.000000000000000, -2.862014458571428, 0.000000000000000 ] - [ 0.779587220000000, 0.000000000000000, -3.758953850000000 ] - # 3 (Te) - [ -1.967898728571429, 0.000000000000000, -0.560234150000000 ] - [ 0.000000000000000, -2.862014458571428, 0.000000000000000 ] - [ -0.779587220000000, 0.000000000000000, -3.758953850000000 ] - # 4 (Te) - [ -1.967898728571429, 0.000000000000000, -0.560234150000000 ] - [ 0.000000000000000, -2.862014458571428, 0.000000000000000 ] - [ -0.779587220000000, 0.000000000000000, -3.758953850000000 ] - # 5 (Te) - [ -2.408142148571429, 0.000000000000000, 0.146633770000000 ] - [ 0.000000000000000, -3.385496848571427, 0.000000000000000 ] - [ 0.155123380000000, 0.000000000000000, -2.962323179999999 ] - # 6 (Te) - [ -2.408142148571429, 0.000000000000000, 0.146633770000000 ] - [ 0.000000000000000, -3.385496848571427, 0.000000000000000 ] - [ 0.155123380000000, 0.000000000000000, -2.962323179999999 ] - # 7 (Te) - [ -2.408142148571429, 0.000000000000000, -0.146633770000000 ] - [ 0.000000000000000, -3.385496848571427, 0.000000000000000 ] - [ -0.155123380000000, 0.000000000000000, -2.962323179999999 ] - # 8 (Te) - [ -2.408142148571429, 0.000000000000000, -0.146633770000000 ] - [ 0.000000000000000, -3.385496848571427, 0.000000000000000 ] - [ -0.155123380000000, 0.000000000000000, -2.962323179999999 ] - # 9 (Te) - [ -3.621567628571429, 0.000000000000000, -0.235161290000000 ] - [ 0.000000000000000, -3.442599318571427, 0.000000000000000 ] - [ -0.196461400000000, 0.000000000000000, -2.300675190000000 ] - # 10 (Te) - [ -3.621567628571429, 0.000000000000000, -0.235161290000000 ] - [ 0.000000000000000, -3.442599318571427, 0.000000000000000 ] - [ -0.196461400000000, 0.000000000000000, -2.300675190000000 ] - # 11 (Te) - [ -3.621567628571429, 0.000000000000000, 0.235161290000000 ] - [ 0.000000000000000, -3.442599318571427, 0.000000000000000 ] - [ 0.196461400000000, 0.000000000000000, -2.300675190000000 ] - # 12 (Te) - [ -3.621567628571429, 0.000000000000000, 0.235161290000000 ] - [ 0.000000000000000, -3.442599318571427, 0.000000000000000 ] - [ 0.196461400000000, 0.000000000000000, -2.300675190000000 ] - # 13 (Te) - [ -2.768528028571428, 0.000000000000000, -0.084456280000000 ] - [ 0.000000000000000, -3.152552558571428, 0.000000000000000 ] - [ -0.248410010000000, 0.000000000000000, -2.673296019999999 ] - # 14 (Te) - [ -2.768528028571428, 0.000000000000000, -0.084456280000000 ] - [ 0.000000000000000, -3.152552558571428, 0.000000000000000 ] - [ -0.248410010000000, 0.000000000000000, -2.673296019999999 ] - # 15 (Te) - [ -2.768528028571428, 0.000000000000000, 0.084456280000000 ] - [ 0.000000000000000, -3.152552558571428, 0.000000000000000 ] - [ 0.248410010000000, 0.000000000000000, -2.673296019999999 ] - # 16 (Te) - [ -2.768528028571428, 0.000000000000000, 0.084456280000000 ] - [ 0.000000000000000, -3.152552558571428, 0.000000000000000 ] - [ 0.248410010000000, 0.000000000000000, -2.673296019999999 ] - # 17 (Ba) - [ 3.132182921428571, 0.000000000000000, 0.040589880000000 ] - [ 0.000000000000000, 2.603137711428572, 0.000000000000000 ] - [ -0.206692810000000, 0.000000000000000, 2.997058160000000 ] - # 18 (Ba) - [ 3.132182921428571, 0.000000000000000, 0.040589880000000 ] - [ 0.000000000000000, 2.603137711428572, 0.000000000000000 ] - [ -0.206692810000000, 0.000000000000000, 2.997058160000000 ] - # 19 (Ba) - [ 3.132182921428571, 0.000000000000000, -0.040589880000000 ] - [ 0.000000000000000, 2.603137711428572, 0.000000000000000 ] - [ 0.206692810000000, 0.000000000000000, 2.997058160000000 ] - # 20 (Ba) - [ 3.132182921428571, 0.000000000000000, -0.040589880000000 ] - [ 0.000000000000000, 2.603137711428572, 0.000000000000000 ] - [ 0.206692810000000, 0.000000000000000, 2.997058160000000 ] - # 21 (Dy) - [ 3.880369041428572, 0.000000000000000, -0.433588690000000 ] - [ 0.000000000000000, 5.268349231428572, 0.000000000000000 ] - [ -0.260047020000000, 0.000000000000000, 3.923342260000000 ] - # 22 (Dy) - [ 3.880369041428572, 0.000000000000000, -0.433588690000000 ] - [ 0.000000000000000, 5.268349231428572, 0.000000000000000 ] - [ -0.260047020000000, 0.000000000000000, 3.923342260000000 ] - # 23 (Dy) - [ 3.880369041428572, 0.000000000000000, 0.433588690000000 ] - [ 0.000000000000000, 5.268349231428572, 0.000000000000000 ] - [ 0.260047020000000, 0.000000000000000, 3.923342260000000 ] - # 24 (Dy) - [ 3.880369041428572, 0.000000000000000, 0.433588690000000 ] - [ 0.000000000000000, 5.268349231428572, 0.000000000000000 ] - [ 0.260047020000000, 0.000000000000000, 3.923342260000000 ] - # 25 (Dy) - [ 3.753584571428572, 0.000000000000000, -0.285930960000000 ] - [ 0.000000000000000, 4.971176241428572, 0.000000000000000 ] - [ -0.172639490000000, 0.000000000000000, 4.774847820000000 ] - # 26 (Dy) - [ 3.753584571428572, 0.000000000000000, -0.285930960000000 ] - [ 0.000000000000000, 4.971176241428572, 0.000000000000000 ] - [ -0.172639490000000, 0.000000000000000, 4.774847820000000 ] - # 27 (Dy) - [ 3.753584571428572, 0.000000000000000, 0.285930960000000 ] - [ 0.000000000000000, 4.971176241428572, 0.000000000000000 ] - [ 0.172639490000000, 0.000000000000000, 4.774847820000000 ] - # 28 (Dy) - [ 3.753584571428572, 0.000000000000000, 0.285930960000000 ] - [ 0.000000000000000, 4.971176241428572, 0.000000000000000 ] - [ 0.172639490000000, 0.000000000000000, 4.774847820000000 ] dielectric_constant: - [ 9.679268250000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 10.729612790000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.870837130000000 ] 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: - [ 0.0061003989132069, 0.0079237070301561, 0.0000000000000000 ] - [ -0.0061003989132069, -0.0079237070301561, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 2 pair_distance: 4.41401694 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: [ 47, 48, 49, 50, 51, 52 ] - atom: 3 pair_distance: 8.82803388 displacements: - [ 0.0061003989132069, 0.0079237070301561, 0.0000000000000000 ] - [ -0.0061003989132069, -0.0079237070301561, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 5 pair_distance: 7.30776009 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: [ 57, 58, 59, 60, 61, 62 ] - atom: 6 pair_distance: 9.61095461 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: [ 63, 64, 65, 66, 67, 68 ] - atom: 9 pair_distance: 6.88099939 displacements: - [ 0.0061003989132069, 0.0079237070301561, 0.0000000000000000 ] - [ -0.0061003989132069, -0.0079237070301561, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 10 pair_distance: 8.17506564 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 83, 84, 85, 86, 87, 88 ] - atom: 14 pair_distance: 12.06165122 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: [ 89, 90, 91, 92, 93, 94 ] - atom: 17 pair_distance: 4.15740907 displacements: - [ 0.0061003989132069, 0.0079237070301561, 0.0000000000000000 ] - [ -0.0061003989132069, -0.0079237070301561, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 18 pair_distance: 6.06362892 displacements: - 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atom: 26 pair_distance: 8.54883612 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: [ 125, 126, 127, 128, 129, 130 ] - atom: 27 pair_distance: 11.46879399 displacements: - [ 0.0061003989132069, 0.0079237070301561, 0.0000000000000000 ] - [ -0.0061003989132069, -0.0079237070301561, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 131, 132, 133, 134 ] - atom: 29 pair_distance: 6.61568648 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 147, 148, 149, 150 ] - atom: 34 pair_distance: 8.75739146 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: [ 151, 152, 153, 154, 155, 156 ] - atom: 35 pair_distance: 11.62508245 displacements: - [ 0.0061003989132069, 0.0079237070301561, 0.0000000000000000 ] - [ -0.0061003989132069, -0.0079237070301561, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 157, 158, 159, 160 ] - atom: 37 pair_distance: 4.30933273 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: [ 161, 162, 163, 164, 165, 166 ] - atom: 38 pair_distance: 7.58534374 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: [ 167, 168, 169, 170, 171, 172 ] - atom: 41 pair_distance: 7.44789312 displacements: - [ 0.0061003989132069, 0.0079237070301561, 0.0000000000000000 ] - [ -0.0061003989132069, -0.0079237070301561, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 173, 174, 175, 176 ] - atom: 42 pair_distance: 8.65763579 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: [ 177, 178, 179, 180, 181, 182 ] - atom: 43 pair_distance: 11.55012096 displacements: - [ 0.0061003989132069, 0.0079237070301561, 0.0000000000000000 ] - [ -0.0061003989132069, -0.0079237070301561, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 183, 184, 185, 186 ] - atom: 45 pair_distance: 4.34604028 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: [ 187, 188, 189, 190, 191, 192 ] - atom: 46 pair_distance: 7.60625777 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: [ 193, 194, 195, 196, 197, 198 ] - atom: 49 pair_distance: 4.05454933 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: [ 199, 200, 201, 202, 203, 204 ] - atom: 50 pair_distance: 7.44355166 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: [ 205, 206, 207, 208, 209, 210 ] - atom: 53 pair_distance: 5.99367479 displacements: - [ 0.0061003989132069, 0.0079237070301561, 0.0000000000000000 ] - 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