# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/0913775c-005f-42d5-9e7a-776224bbd6af/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 BaNaZrF7 / Pnma (62) / materials id 560732](https://mdr.nims.go.jp/datasets/fa2dae8b-f534-41fe-8199-b90b7781a97f) ## 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, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.066255459999999, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: F # 80 coordinates: [ 0.221562942478513, 0.501160523583132, 0.223717867918400 ] mass: 18.998403 reduced_to: 79nac: born_effective_charge: - # 1 (Ba) - [ 2.591579191000000, 0.000000000000000, 0.169123660000000 ] - [ 0.000000000000000, 2.956928499000000, 0.000000000000000 ] - [ 0.130888210000000, -0.000000000000000, 2.463993290000000 ] - # 2 (Ba) - [ 2.591579191000000, 0.000000000000000, 0.169123660000000 ] - [ 0.000000000000000, 2.956928499000000, 0.000000000000000 ] - [ 0.130888210000000, -0.000000000000000, 2.463993290000000 ] - # 3 (Ba) - [ 2.591579191000000, 0.000000000000000, -0.169123660000000 ] - [ 0.000000000000000, 2.956928499000000, 0.000000000000000 ] - [ -0.130888210000000, -0.000000000000000, 2.463993290000000 ] - # 4 (Ba) - [ 2.591579191000000, 0.000000000000000, -0.169123660000000 ] - [ 0.000000000000000, 2.956928499000000, 0.000000000000000 ] - [ -0.130888210000000, -0.000000000000000, 2.463993290000000 ] - # 5 (Na) - [ 1.132187431000000, 0.000000000000000, -0.116998930000000 ] - [ 0.000000000000000, 1.050096509000000, 0.000000000000000 ] - [ -0.094676660000000, -0.000000000000000, 1.249215370000000 ] - # 6 (Na) - [ 1.132187431000000, 0.000000000000000, -0.116998930000000 ] - [ 0.000000000000000, 1.050096509000000, 0.000000000000000 ] - [ -0.094676660000000, -0.000000000000000, 1.249215370000000 ] - # 7 (Na) - [ 1.132187431000000, 0.000000000000000, 0.116998930000000 ] - [ 0.000000000000000, 1.050096509000000, 0.000000000000000 ] - [ 0.094676660000000, -0.000000000000000, 1.249215370000000 ] - # 8 (Na) - [ 1.132187431000000, 0.000000000000000, 0.116998930000000 ] - [ 0.000000000000000, 1.050096509000000, 0.000000000000000 ] - [ 0.094676660000000, -0.000000000000000, 1.249215370000000 ] - # 9 (Zr) - [ 4.471674691000000, 0.000000000000000, 0.257459290000000 ] - [ 0.000000000000000, 4.584434749000000, 0.000000000000000 ] - [ 0.245635810000000, -0.000000000000000, 3.870167550000001 ] - # 10 (Zr) - [ 4.471674691000000, 0.000000000000000, -0.257459290000000 ] - [ 0.000000000000000, 4.584434749000000, 0.000000000000000 ] - [ -0.245635810000000, -0.000000000000000, 3.870167550000001 ] - # 11 (Zr) - [ 4.471674691000000, 0.000000000000000, 0.257459290000000 ] - [ 0.000000000000000, 4.584434749000000, 0.000000000000000 ] - [ 0.245635810000000, -0.000000000000000, 3.870167550000001 ] - # 12 (Zr) - [ 4.471674691000000, 0.000000000000000, -0.257459290000000 ] - [ 0.000000000000000, 4.584434749000000, 0.000000000000000 ] - [ -0.245635810000000, -0.000000000000000, 3.870167550000001 ] - # 13 (F) - [ -1.017314829000000, 0.031603410000000, 0.108494130000000 ] - [ 0.010062240000000, -1.316957301000000, -0.506122560000000 ] - [ 0.071670670000000, -0.408481540000000, -1.192594850000000 ] - # 14 (F) - [ -1.329402819000000, -0.466748080000000, 0.062023910000000 ] - [ -0.464250740000000, -1.162162541000000, 0.009187960000000 ] - [ 0.006846080000000, -0.016004790000000, -0.874254040000000 ] - # 15 (F) - [ -1.329402819000000, -0.466748080000000, -0.062023910000000 ] - [ -0.464250740000000, -1.162162541000000, -0.009187960000000 ] - [ -0.006846080000000, 0.016004790000000, -0.874254040000000 ] - # 16 (F) - [ -0.926362809000000, -0.213202060000000, 0.241280920000000 ] - [ -0.228854160000000, -1.218707271000000, 0.286361830000000 ] - [ 0.281858820000000, 0.264464810000000, -1.349046650000000 ] - # 17 (F) - [ -1.017314829000000, 0.031603410000000, -0.108494130000000 ] - [ 0.010062240000000, -1.316957301000000, 0.506122560000000 ] - [ -0.071670670000000, 0.408481540000000, -1.192594850000000 ] - # 18 (F) - [ -1.017314829000000, -0.031603410000000, -0.108494130000000 ] - [ -0.010062240000000, -1.316957301000000, -0.506122560000000 ] - [ -0.071670670000000, -0.408481540000000, -1.192594850000000 ] - # 19 (F) - [ -1.329402819000000, 0.466748080000000, 0.062023910000000 ] - [ 0.464250740000000, -1.162162541000000, -0.009187960000000 ] - [ 0.006846080000000, 0.016004790000000, -0.874254040000000 ] - # 20 (F) - [ -0.926362809000000, -0.213202060000000, -0.241280920000000 ] - [ -0.228854160000000, -1.218707271000000, -0.286361830000000 ] - [ -0.281858820000000, -0.264464810000000, -1.349046650000000 ] - # 21 (F) - [ -1.017314829000000, -0.031603410000000, 0.108494130000000 ] - [ -0.010062240000000, -1.316957301000000, 0.506122560000000 ] - [ 0.071670670000000, 0.408481540000000, -1.192594850000000 ] - # 22 (F) - [ -1.017314829000000, -0.031603410000000, -0.108494130000000 ] - [ -0.010062240000000, -1.316957301000000, -0.506122560000000 ] - [ -0.071670670000000, -0.408481540000000, -1.192594850000000 ] - # 23 (F) - [ -0.926362809000000, 0.213202060000000, 0.241280920000000 ] - [ 0.228854160000000, -1.218707271000000, -0.286361830000000 ] - [ 0.281858820000000, -0.264464810000000, -1.349046650000000 ] - # 24 (F) - [ -1.649280399000000, 0.000000000000000, -0.212924940000000 ] - [ 0.000000000000000, -1.195805531000000, 0.000000000000000 ] - [ -0.197905530000000, -0.000000000000000, -0.751585130000000 ] - # 25 (F) - [ -0.926362809000000, 0.213202060000000, -0.241280920000000 ] - [ 0.228854160000000, -1.218707271000000, 0.286361830000000 ] - [ -0.281858820000000, 0.264464810000000, -1.349046650000000 ] - # 26 (F) - [ -0.926362809000000, -0.213202060000000, 0.241280920000000 ] - [ -0.228854160000000, -1.218707271000000, 0.286361830000000 ] - [ 0.281858820000000, 0.264464810000000, -1.349046650000000 ] - # 27 (F) - [ -1.017314829000000, -0.031603410000000, 0.108494130000000 ] - [ -0.010062240000000, -1.316957301000000, 0.506122560000000 ] - [ 0.071670670000000, 0.408481540000000, -1.192594850000000 ] - # 28 (F) - [ -0.926362809000000, -0.213202060000000, -0.241280920000000 ] - [ -0.228854160000000, -1.218707271000000, -0.286361830000000 ] - [ -0.281858820000000, -0.264464810000000, -1.349046650000000 ] - # 29 (F) - [ -1.329402819000000, 0.466748080000000, -0.062023910000000 ] - [ 0.464250740000000, -1.162162541000000, 0.009187960000000 ] - [ -0.006846080000000, -0.016004790000000, -0.874254040000000 ] - # 30 (F) - [ -1.649280399000000, 0.000000000000000, 0.212924940000000 ] - [ 0.000000000000000, -1.195805531000000, 0.000000000000000 ] - [ 0.197905530000000, -0.000000000000000, -0.751585130000000 ] - # 31 (F) - [ -1.329402819000000, -0.466748080000000, 0.062023910000000 ] - [ -0.464250740000000, -1.162162541000000, 0.009187960000000 ] - [ 0.006846080000000, -0.016004790000000, -0.874254040000000 ] - # 32 (F) - [ -1.649280399000000, 0.000000000000000, 0.212924940000000 ] - [ 0.000000000000000, -1.195805531000000, 0.000000000000000 ] - [ 0.197905530000000, -0.000000000000000, -0.751585130000000 ] - # 33 (F) - [ -1.329402819000000, -0.466748080000000, -0.062023910000000 ] - [ -0.464250740000000, -1.162162541000000, -0.009187960000000 ] - [ -0.006846080000000, 0.016004790000000, -0.874254040000000 ] - # 34 (F) - [ -1.329402819000000, 0.466748080000000, -0.062023910000000 ] - [ 0.464250740000000, -1.162162541000000, 0.009187960000000 ] - [ -0.006846080000000, -0.016004790000000, -0.874254040000000 ] - # 35 (F) - [ -1.017314829000000, 0.031603410000000, -0.108494130000000 ] - [ 0.010062240000000, -1.316957301000000, 0.506122560000000 ] - [ -0.071670670000000, 0.408481540000000, -1.192594850000000 ] - # 36 (F) - [ -0.926362809000000, 0.213202060000000, 0.241280920000000 ] - [ 0.228854160000000, -1.218707271000000, -0.286361830000000 ] - [ 0.281858820000000, -0.264464810000000, -1.349046650000000 ] - # 37 (F) - [ -0.926362809000000, 0.213202060000000, -0.241280920000000 ] - [ 0.228854160000000, -1.218707271000000, 0.286361830000000 ] - [ -0.281858820000000, 0.264464810000000, -1.349046650000000 ] - # 38 (F) - [ -1.329402819000000, 0.466748080000000, 0.062023910000000 ] - [ 0.464250740000000, -1.162162541000000, -0.009187960000000 ] - [ 0.006846080000000, 0.016004790000000, -0.874254040000000 ] - # 39 (F) - [ -1.649280399000000, 0.000000000000000, -0.212924940000000 ] - [ 0.000000000000000, -1.195805531000000, 0.000000000000000 ] - [ -0.197905530000000, -0.000000000000000, -0.751585130000000 ] - # 40 (F) - [ -1.017314829000000, 0.031603410000000, 0.108494130000000 ] - [ 0.010062240000000, -1.316957301000000, -0.506122560000000 ] - [ 0.071670670000000, -0.408481540000000, -1.192594850000000 ] dielectric_constant: - [ 2.459917920000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.513322200000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.350669560000000 ] 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: - [ 0.0063435781764394, 0.0077303955862169, 0.0000000000000000 ] - [ -0.0063435781764394, -0.0077303955862169, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 2 pair_distance: 5.52414893 displacements: - [ 0.0063435781764394, 0.0077303955862169, 0.0000000000000000 ] - [ -0.0063435781764394, -0.0077303955862169, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 3 pair_distance: 4.77474289 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: [ 51, 52, 53, 54, 55, 56 ] - atom: 5 pair_distance: 4.84618529 displacements: - [ 0.0063435781764394, 0.0077303955862169, 0.0000000000000000 ] - [ -0.0063435781764394, -0.0077303955862169, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 6 pair_distance: 7.34858716 displacements: - [ 0.0063435781764394, 0.0077303955862169, 0.0000000000000000 ] - [ -0.0063435781764394, -0.0077303955862169, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 7 pair_distance: 7.40321163 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: [ 65, 66, 67, 68, 69, 70 ] - atom: 9 pair_distance: 4.36110469 displacements: - [ 0.0063435781764394, 0.0077303955862169, 0.0000000000000000 ] - [ -0.0063435781764394, -0.0077303955862169, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 10 pair_distance: 7.03814290 displacements: - [ 0.0063435781764394, 0.0077303955862169, 0.0000000000000000 ] - [ -0.0063435781764394, -0.0077303955862169, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 11 pair_distance: 4.36647338 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: [ 79, 80, 81, 82, 83, 84 ] - atom: 13 pair_distance: 4.31671212 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 17 pair_distance: 5.78853911 displacements: - [ 0.0063435781764394, 0.0077303955862169, 0.0000000000000000 ] - [ -0.0063435781764394, -0.0077303955862169, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 18 pair_distance: 8.00146277 displacements: - [ 0.0063435781764394, 0.0077303955862169, 0.0000000000000000 ] - [ -0.0063435781764394, -0.0077303955862169, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 19 pair_distance: 4.03240361 displacements: - [ 0.0063435781764394, 0.0077303955862169, 0.0000000000000000 ] - [ -0.0063435781764394, -0.0077303955862169, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 20 pair_distance: 6.83933478 displacements: - [ 0.0063435781764394, 0.0077303955862169, 0.0000000000000000 ] - [ -0.0063435781764394, -0.0077303955862169, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 21 pair_distance: 3.99548240 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: [ 115, 116, 117, 118, 119, 120 ] - atom: 23 pair_distance: 3.76233671 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 29 pair_distance: 4.41133411 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: 30 pair_distance: 5.80230026 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: [ 157, 158, 159, 160, 161, 162 ] - atom: 31 pair_distance: 4.79653034 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: [ 163, 164, 165, 166, 167, 168 ] - atom: 32 pair_distance: 2.88443002 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: [ 169, 170, 171, 172, 173, 174 ] - 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