# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b4710573-bdab-445a-a14a-06d88714e34c/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 KNd2NbO6 / C2/m (12) / materials id 558128](https://mdr.nims.go.jp/datasets/41bd0596-2bbf-4855-804d-1e0f1289c3b1) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.277162315067151, -2.845532990000000, 0.000000000000000 ] # a - 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symbol: O # 80 coordinates: [ 0.765220669784003, 0.617784025958920, 0.834211249905645 ] mass: 15.999400 reduced_to: 55nac: born_effective_charge: - # 1 (K) - [ 1.245451160000000, 0.000000000000000, 0.143495310000000 ] - [ 0.000000000000000, 1.359109841000000, 0.000000000000000 ] - [ -0.013064061000000, 0.000000000000000, 1.260193409000000 ] - # 2 (K) - [ 1.245451160000000, 0.000000000000000, 0.143495310000000 ] - [ 0.000000000000000, 1.359109841000000, 0.000000000000000 ] - [ -0.013064061000000, 0.000000000000000, 1.260193409000000 ] - # 3 (Nd) - [ 3.678849990000000, 0.000000000000000, -0.346931630000000 ] - [ 0.000000000000000, 4.524430731000000, 0.000000000000000 ] - [ -0.212874721000000, 0.000000000000000, 3.698270308999999 ] - # 4 (Nd) - [ 4.639376750000000, 0.000000000000000, -0.402584230000000 ] - [ 0.000000000000000, 3.551423611000000, 0.000000000000000 ] - [ 0.400911929000000, 0.000000000000000, 4.158138129000000 ] - # 5 (Nd) - [ 4.639376750000000, 0.000000000000000, -0.402584230000000 ] - [ 0.000000000000000, 3.551423611000000, 0.000000000000000 ] - [ 0.400911929000000, 0.000000000000000, 4.158138129000000 ] - # 6 (Nd) - [ 3.678849990000000, 0.000000000000000, -0.346931630000000 ] - [ 0.000000000000000, 4.524430731000000, 0.000000000000000 ] - [ -0.212874721000000, 0.000000000000000, 3.698270308999999 ] - # 7 (Nb) - [ 4.765946110000001, 0.000000000000000, 0.827970900000000 ] - [ 0.000000000000000, 5.126204820999999, 0.000000000000000 ] - [ 0.184518349000000, 0.000000000000000, 3.932881629000001 ] - # 8 (Nb) - [ 4.765946110000001, 0.000000000000000, 0.827970900000000 ] - [ 0.000000000000000, 5.126204820999999, 0.000000000000000 ] - [ 0.184518349000000, 0.000000000000000, 3.932881629000001 ] - # 9 (O) - [ -2.548588330000000, 0.697367740000000, -0.672500760000000 ] - [ 0.617470330000000, -2.815739469000000, 0.562785260000000 ] - [ -0.525545971000000, 0.406376240000000, -1.956026201000000 ] - # 10 (O) - [ -2.665685330000000, -0.508763310000000, 0.232250000000000 ] - [ -0.539307630000000, -2.594845769000000, 0.413553980000000 ] - [ 0.010074439000000, 0.295152770000000, -1.463362871000000 ] - # 11 (O) - [ -2.579915880000000, 0.000000000000000, 0.190092450000000 ] - [ 0.000000000000000, -2.824019949000000, 0.000000000000000 ] - [ -0.104343161000000, 0.000000000000000, -2.323330810999999 ] - # 12 (O) - [ -2.665685330000000, -0.508763310000000, 0.232250000000000 ] - [ -0.539307630000000, -2.594845769000000, 0.413553980000000 ] - [ 0.010074439000000, 0.295152770000000, -1.463362871000000 ] - # 13 (O) - [ -2.665685330000000, 0.508763310000000, 0.232250000000000 ] - [ 0.539307630000000, -2.594845769000000, -0.413553980000000 ] - [ 0.010074439000000, -0.295152770000000, -1.463362871000000 ] - # 14 (O) - [ -2.579915880000000, 0.000000000000000, 0.190092450000000 ] - [ 0.000000000000000, -2.824019949000000, 0.000000000000000 ] - [ -0.104343161000000, 0.000000000000000, -2.323330810999999 ] - # 15 (O) - [ -2.665685330000000, 0.508763310000000, 0.232250000000000 ] - [ 0.539307630000000, -2.594845769000000, -0.413553980000000 ] - [ 0.010074439000000, -0.295152770000000, -1.463362871000000 ] - # 16 (O) - [ -2.548588330000000, 0.697367740000000, -0.672500760000000 ] - [ 0.617470330000000, -2.815739469000000, 0.562785260000000 ] - [ -0.525545971000000, 0.406376240000000, -1.956026201000000 ] - # 17 (O) - [ -1.321160810000000, 0.000000000000000, 0.468458720000000 ] - [ 0.000000000000000, -0.915978579000000, 0.000000000000000 ] - [ 0.775794729000000, 0.000000000000000, -3.887374521000000 ] - # 18 (O) - [ -1.321160810000000, 0.000000000000000, 0.468458720000000 ] - [ 0.000000000000000, -0.915978579000000, 0.000000000000000 ] - [ 0.775794729000000, 0.000000000000000, -3.887374521000000 ] - # 19 (O) - [ -2.548588330000000, -0.697367740000000, -0.672500760000000 ] - [ -0.617470330000000, -2.815739469000000, -0.562785260000000 ] - [ -0.525545971000000, -0.406376240000000, -1.956026201000000 ] - # 20 (O) - [ -2.548588330000000, -0.697367740000000, -0.672500760000000 ] - [ -0.617470330000000, -2.815739469000000, -0.562785260000000 ] - [ -0.525545971000000, -0.406376240000000, -1.956026201000000 ] dielectric_constant: - [ 4.248674010000000, 0.000000000000000, 0.020099350000000 ] - [ 0.000000000000000, 4.323144950000000, 0.000000000000000 ] - [ 0.020094150000000, 0.000000000000000, 4.131903470000000 ] 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: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 2 pair_distance: 5.69106598 displacements: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - 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atom: 7 pair_distance: 3.03272520 displacements: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 8 pair_distance: 6.44869399 displacements: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 9 pair_distance: 3.89623865 displacements: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 10 pair_distance: 6.89702165 displacements: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 11 pair_distance: 3.69162810 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 85, 86, 87, 88, 89, 90 ] - atom: 13 pair_distance: 3.97987015 displacements: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - 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atom: 17 pair_distance: 7.15815928 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 105, 106, 107, 108, 109, 110 ] - atom: 19 pair_distance: 6.40034865 displacements: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 20 pair_distance: 8.56461878 displacements: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - 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atom: 24 pair_distance: 6.97652719 displacements: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 25 pair_distance: 3.41020369 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 27 pair_distance: 3.60996706 displacements: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - 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atom: 38 pair_distance: 4.28680238 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 191, 192, 193, 194, 195, 196 ] - atom: 39 pair_distance: 2.83457769 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 197, 198, 199, 200, 201, 202 ] - atom: 40 pair_distance: 4.82074065 displacements: - 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atom: 58 pair_distance: 7.78827122 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 18141, 18142, 18143, 18144, 18145, 18146 ] - atom: 59 pair_distance: 3.15443192 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 18147, 18148, 18149, 18150, 18151, 18152 ] - atom: 60 pair_distance: 5.20902707 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 18153, 18154, 18155, 18156, 18157, 18158 ] - atom: 61 pair_distance: 5.32091289 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 18159, 18160, 18161, 18162, 18163, 18164 ] - atom: 62 pair_distance: 6.67041975 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 18165, 18166, 18167, 18168, 18169, 18170 ] - atom: 63 pair_distance: 4.79986117 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 18171, 18172, 18173, 18174, 18175, 18176 ] - atom: 64 pair_distance: 6.18412297 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 18177, 18178, 18179, 18180, 18181, 18182 ] - atom: 71 pair_distance: 5.62938811 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 18183, 18184, 18185, 18186, 18187, 18188 ] - atom: 72 pair_distance: 6.98705783 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 18189, 18190, 18191, 18192, 18193, 18194 ] - atom: 73 pair_distance: 6.89201166 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 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 18195, 18196, 18197, 18198, 18199, 18200 ] - atom: 75 pair_distance: 4.35231067 displacements: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 18201, 18202, 18203, 18204 ] - atom: 76 pair_distance: 7.16455443 displacements: - [ 0.0074084671800578, 0.0067167413261198, 0.0000000000000000 ] - [ -0.0074084671800578, -0.0067167413261198, 0.0000000000000000 ] - [ -0.0027437311959402, 0.0000000000000000, 0.0096162331047258 ] - [ 0.0027437311959402, 0.0000000000000000, -0.0096162331047258 ] displacement_ids: [ 18205, 18206, 18207, 18208 ]displacement_pair_info: number_of_singles: 48 number_of_pairs: 18160 duplicated_supercell_ids: # 0 means perfect supercell - [ 2571, 619 ] - [ 3051, 620 ] - [ 2572, 1099 ] - [ 3052, 1100 ] - [ 3531, 1559 ] - [ 3791, 1560 ] - [ 3532, 1819 ] - [ 3792, 1820 ] - [ 4049, 85 ] - 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