# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/95989da4-c529-48b1-84d8-8704cbd5ff65/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 Ba2Ta2O7 / Cmcm (63) / materials id 770239](https://mdr.nims.go.jp/datasets/dbed7298-1326-410a-9530-1575d570f95c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmcm" number: 63 Hall_symbol: "-C 2c 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 2.019840925000000, -13.722563409999998, 0.000000000000000 ] # a - 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[ 0.000000000000000, 2.290744830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.831926690909091 ] - # 3 (Ba) - [ 2.922162918181818, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.926248459999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.117780500909091 ] - # 4 (Ba) - [ 2.732115548181820, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.290744830000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.831926690909091 ] - # 5 (Ta) - [ 7.261934558181819, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.256043610000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.332017730909091 ] - # 6 (Ta) - [ 7.669919628181817, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.647743840000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.063476180909090 ] - # 7 (Ta) - [ 7.261934558181819, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.256043610000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.332017730909091 ] - # 8 (Ta) - [ 7.669919628181817, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.647743840000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.063476180909090 ] - # 9 (O) - [ -2.103243861818181, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.945856620000001, -1.332311709999999 ] - [ 0.000000000000000, -1.644321540000000, -3.723732629090910 ] - # 10 (O) - [ -1.714815401818180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.918402860000000, 1.711847870000000 ] - [ 0.000000000000000, 1.863611870000000, -3.822661319090911 ] - # 11 (O) - [ -2.103243861818181, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.945856620000001, 1.332311709999999 ] - [ 0.000000000000000, 1.644321540000000, -3.723732629090910 ] - # 12 (O) - [ -1.714815401818180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.918402860000000, -1.711847870000000 ] - [ 0.000000000000000, -1.863611870000000, -3.822661319090911 ] - # 13 (O) - [ -1.839896431818181, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.659494900000000, -1.013913710000000 ] - [ 0.000000000000000, -1.046841930000000, -2.919955979090909 ] - # 14 (O) - [ -1.839896431818181, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.659494900000000, 1.013913710000000 ] - [ 0.000000000000000, 1.046841930000000, -2.919955979090909 ] - # 15 (O) - [ -5.814839321818181, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.341867870000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.826934339090910 ] - # 16 (O) - [ -5.558625801818182, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.677260730000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.309299539090909 ] - # 17 (O) - [ -5.814839321818181, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.341867870000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.826934339090910 ] - # 18 (O) - [ -1.839896431818181, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.659494900000000, 1.013913710000000 ] - [ 0.000000000000000, 1.046841930000000, -2.919955979090909 ] - # 19 (O) - [ -1.839896431818181, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.659494900000000, -1.013913710000000 ] - [ 0.000000000000000, -1.046841930000000, -2.919955979090909 ] - # 20 (O) - [ -1.714815401818180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.918402860000000, 1.711847870000000 ] - [ 0.000000000000000, 1.863611870000000, -3.822661319090911 ] - # 21 (O) - [ -5.558625801818182, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.677260730000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.309299539090909 ] - # 22 (O) - [ -1.714815401818180, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.918402860000000, -1.711847870000000 ] - [ 0.000000000000000, -1.863611870000000, -3.822661319090911 ] dielectric_constant: - [ 4.876739180000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.411302080000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.984029880000000 ] 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: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 2 pair_distance: 4.03968185 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 3 pair_distance: 5.13399535 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 4 pair_distance: 6.53275881 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 67, 68, 69, 70 ] - atom: 5 pair_distance: 4.29714536 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 71, 72, 73, 74 ] - atom: 6 pair_distance: 4.29714536 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 7 pair_distance: 6.91966684 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 8 pair_distance: 6.91966684 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 9 pair_distance: 13.87041830 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 10 pair_distance: 13.87041830 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 91, 92, 93, 94 ] - atom: 11 pair_distance: 10.15395326 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 12 pair_distance: 10.15395326 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 13 pair_distance: 11.69178027 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 14 pair_distance: 12.36999416 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 15 pair_distance: 7.10425307 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 16 pair_distance: 8.17248072 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 115, 116, 117, 118 ] - atom: 17 pair_distance: 3.66432865 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 119, 120, 121, 122 ] - atom: 18 pair_distance: 5.45401998 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 123, 124, 125, 126 ] - atom: 19 pair_distance: 7.15854186 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 127, 128, 129, 130 ] - atom: 20 pair_distance: 8.21971721 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 131, 132, 133, 134 ] - atom: 21 pair_distance: 3.77752485 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 135, 136, 137, 138 ] - atom: 22 pair_distance: 3.77752485 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 139, 140, 141, 142 ] - atom: 23 pair_distance: 4.59330063 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 24 pair_distance: 4.59330063 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 147, 148, 149, 150 ] - atom: 25 pair_distance: 10.25903718 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 151, 152, 153, 154 ] - atom: 26 pair_distance: 10.25903718 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 155, 156, 157, 158 ] - atom: 27 pair_distance: 8.02591317 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 159, 160, 161, 162 ] - atom: 28 pair_distance: 8.02591317 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 163, 164, 165, 166 ] - atom: 29 pair_distance: 12.80341517 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 167, 168, 169, 170 ] - atom: 30 pair_distance: 13.42559010 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 171, 172, 173, 174 ] - atom: 31 pair_distance: 9.59719636 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 175, 176, 177, 178 ] - atom: 32 pair_distance: 10.41274255 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 179, 180, 181, 182 ] - atom: 33 pair_distance: 6.18499708 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: [ 183, 184, 185, 186, 187, 188 ] - atom: 34 pair_distance: 6.18499708 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: [ 189, 190, 191, 192, 193, 194 ] - atom: 35 pair_distance: 5.49871493 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: [ 195, 196, 197, 198, 199, 200 ] - atom: 36 pair_distance: 6.82311478 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: [ 201, 202, 203, 204, 205, 206 ] - atom: 41 pair_distance: 2.74231461 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: [ 207, 208, 209, 210, 211, 212 ] - atom: 42 pair_distance: 4.88255250 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: [ 213, 214, 215, 216, 217, 218 ] - atom: 45 pair_distance: 4.29767028 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 219, 220, 221, 222 ] - atom: 46 pair_distance: 5.89822001 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 223, 224, 225, 226 ] - atom: 47 pair_distance: 3.29862034 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 227, 228, 229, 230 ] - atom: 48 pair_distance: 5.21535479 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 231, 232, 233, 234 ] - atom: 49 pair_distance: 7.58976043 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 235, 236, 237, 238 ] - atom: 50 pair_distance: 7.58976043 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 239, 240, 241, 242 ] - atom: 51 pair_distance: 2.57240625 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: [ 243, 244, 245, 246, 247, 248 ] - atom: 52 pair_distance: 2.57240625 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: [ 249, 250, 251, 252, 253, 254 ] - atom: 55 pair_distance: 3.82061657 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: [ 255, 256, 257, 258, 259, 260 ] - atom: 56 pair_distance: 3.82061657 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: [ 261, 262, 263, 264, 265, 266 ] - atom: 57 pair_distance: 4.40433715 displacements: - [ 0.0080919566553107, 0.0000000000000000, 0.0058753925391051 ] - [ -0.0080919566553107, 0.0000000000000000, -0.0058753925391051 ] - 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