# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/ca1d7720-e967-4baa-8e80-040a21a6244d/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 Ba3In2F12 / P4/mbm (127) / materials id 28274](https://mdr.nims.go.jp/datasets/d9c610c5-1b22-4da7-b1df-5a766ea353e1) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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[ -0.020933670000000, 0.100723360000000, -1.175828489411765 ] - # 17 (F) - [ -1.220731021176470, 0.064558020000000, -0.007332870000000 ] - [ 0.067351080000000, -1.206507811176470, -0.100629590000000 ] - [ 0.020933670000000, -0.100723360000000, -1.175828489411765 ] - # 18 (F) - [ -1.206507811176470, -0.067351080000000, -0.100629590000000 ] - [ -0.064558020000000, -1.220731021176470, 0.007332870000000 ] - [ -0.100723360000000, -0.020933670000000, -1.175828489411765 ] - # 19 (F) - [ -1.206507811176470, 0.067351080000000, -0.100629590000000 ] - [ 0.064558020000000, -1.220731021176470, -0.007332870000000 ] - [ -0.100723360000000, 0.020933670000000, -1.175828489411765 ] - # 20 (F) - [ -1.206507811176470, 0.067351080000000, 0.100629590000000 ] - [ 0.064558020000000, -1.220731021176470, 0.007332870000000 ] - [ 0.100723360000000, -0.020933670000000, -1.175828489411765 ] - # 21 (F) - [ -1.220731021176470, -0.064558020000000, 0.007332870000000 ] - [ -0.067351080000000, -1.206507811176470, -0.100629590000000 ] - [ -0.020933670000000, -0.100723360000000, -1.175828489411765 ] - # 22 (F) - [ -1.220731021176470, -0.064558020000000, -0.007332870000000 ] - [ -0.067351080000000, -1.206507811176470, 0.100629590000000 ] - [ 0.020933670000000, 0.100723360000000, -1.175828489411765 ] - # 23 (F) - [ -1.206507811176470, -0.067351080000000, 0.100629590000000 ] - [ -0.064558020000000, -1.220731021176470, -0.007332870000000 ] - [ 0.100723360000000, 0.020933670000000, -1.175828489411765 ] - # 24 (F) - [ -1.220731021176470, 0.064558020000000, 0.007332870000000 ] - [ 0.067351080000000, -1.206507811176470, 0.100629590000000 ] - [ -0.020933670000000, 0.100723360000000, -1.175828489411765 ] - # 25 (In) - [ 3.224046548823529, 0.110790120000000, 0.000000000000000 ] - [ 0.110790120000000, 3.224046548823529, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.952884580588236 ] - # 26 (In) - [ 3.224046548823529, -0.110790120000000, 0.000000000000000 ] - [ -0.110790120000000, 3.224046548823529, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.952884580588236 ] - # 27 (In) - [ 3.224046548823529, -0.110790120000000, 0.000000000000000 ] - [ -0.110790120000000, 3.224046548823529, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.952884580588236 ] - # 28 (In) - [ 3.224046548823529, 0.110790120000000, 0.000000000000000 ] - [ 0.110790120000000, 3.224046548823529, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.952884580588236 ] - # 29 (Ba) - [ 2.907296218823530, 0.008475230000000, 0.000000000000000 ] - [ -0.008475230000000, 2.907296218823530, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.145168990588237 ] - # 30 (Ba) - [ 2.907296218823530, -0.008475230000000, 0.000000000000000 ] - [ 0.008475230000000, 2.907296218823530, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 2.145168990588237 ] - # 31 (Ba) - [ 2.536596118823530, 0.058664900000000, 0.000000000000000 ] - [ 0.058664900000000, 2.536596118823530, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.022815370588237 ] - # 32 (Ba) - [ 2.536596118823530, -0.058664900000000, 0.000000000000000 ] - [ -0.058664900000000, 2.536596118823530, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.022815370588237 ] - # 33 (Ba) - [ 2.536596118823530, -0.058664900000000, 0.000000000000000 ] - [ -0.058664900000000, 2.536596118823530, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.022815370588237 ] - # 34 (Ba) - [ 2.536596118823530, 0.058664900000000, 0.000000000000000 ] - [ 0.058664900000000, 2.536596118823530, -0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.022815370588237 ] dielectric_constant: - [ 2.577361190000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.577361190000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.572462090000001 ] 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: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 27, 28, 29, 30 ] - atom: 2 pair_distance: 5.63355367 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 31, 32, 33, 34 ] - atom: 3 pair_distance: 4.84032403 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 35, 36, 37, 38 ] - atom: 4 pair_distance: 7.42735913 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 5 pair_distance: 4.84032403 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 6 pair_distance: 7.42735913 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 7 pair_distance: 5.55850529 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 8 pair_distance: 7.91415871 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 9 pair_distance: 2.96900947 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 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 71, 72, 73, 74, 75, 76 ] - atom: 12 pair_distance: 6.35869767 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: [ 77, 78, 79, 80, 81, 82 ] - atom: 13 pair_distance: 2.70533475 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: [ 83, 84, 85, 86, 87, 88 ] - atom: 14 pair_distance: 4.75038731 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: 15 pair_distance: 5.49669132 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: [ 95, 96, 97, 98, 99, 100 ] - atom: 16 pair_distance: 6.74247425 displacements: - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 161, 162, 163, 164, 165, 166 ] - atom: 35 pair_distance: 5.01853490 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: 36 pair_distance: 6.35869767 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: [ 173, 174, 175, 176, 177, 178 ] - atom: 49 pair_distance: 2.16801925 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 179, 180, 181, 182 ] - atom: 50 pair_distance: 6.03632623 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 183, 184, 185, 186 ] - atom: 51 pair_distance: 3.30844430 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 187, 188, 189, 190 ] - atom: 52 pair_distance: 6.53320217 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 191, 192, 193, 194 ] - atom: 53 pair_distance: 3.30844430 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 195, 196, 197, 198 ] - atom: 54 pair_distance: 6.53320217 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 199, 200, 201, 202 ] - atom: 55 pair_distance: 5.75775931 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 203, 204, 205, 206 ] - atom: 56 pair_distance: 8.05535345 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 207, 208, 209, 210 ] - atom: 57 pair_distance: 3.42262594 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 211, 212, 213, 214 ] - atom: 58 pair_distance: 6.59175965 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 215, 216, 217, 218 ] - atom: 59 pair_distance: 3.42262594 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 219, 220, 221, 222 ] - atom: 60 pair_distance: 6.59175965 displacements: - [ 0.0064598655259094, 0.0000000000000000, 0.0076334878913356 ] - [ -0.0064598655259094, 0.0000000000000000, -0.0076334878913356 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 223, 224, 225, 226 ] - 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