# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/343c1471-0fd5-4fea-9e58-9c8eb0fa5718/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 Rb5SiHO5 / C2/m (12) / materials id 861513](https://mdr.nims.go.jp/datasets/d22d80c7-8623-4890-b3ff-88c8aa0befe5) ## 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:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.705657519486343, -5.409815344999999, 0.000000000000000 ] # a - 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symbol: O # 87 coordinates: [ 0.314727537203637, 0.624959652322142, 0.875304611822264 ] mass: 15.999400 reduced_to: 67 - symbol: O # 88 coordinates: [ 0.814727537203637, 0.624959652322142, 0.875304611822264 ] mass: 15.999400 reduced_to: 67 - symbol: O # 89 coordinates: [ 0.185272462796363, 0.375040347677858, 0.124695388177736 ] mass: 15.999400 reduced_to: 69 - symbol: O # 90 coordinates: [ 0.685272462796363, 0.375040347677858, 0.124695388177736 ] mass: 15.999400 reduced_to: 69 - symbol: O # 91 coordinates: [ 0.185272462796363, 0.624959652322142, 0.124695388177736 ] mass: 15.999400 reduced_to: 71 - symbol: O # 92 coordinates: [ 0.685272462796363, 0.624959652322142, 0.124695388177736 ] mass: 15.999400 reduced_to: 71 - symbol: O # 93 coordinates: [ 0.053964980017201, 0.500000000000000, 0.201549639476782 ] mass: 15.999400 reduced_to: 73 - symbol: O # 94 coordinates: [ 0.553964980017201, 0.500000000000000, 0.201549639476782 ] mass: 15.999400 reduced_to: 73 - symbol: O # 95 coordinates: [ 0.239617636628224, 0.500000000000000, 0.328931462650401 ] mass: 15.999400 reduced_to: 75 - symbol: O # 96 coordinates: [ 0.739617636628224, 0.500000000000000, 0.328931462650401 ] mass: 15.999400 reduced_to: 75nac: born_effective_charge: - # 1 (Rb) - [ 1.194539421666667, 0.000000000000000, -0.008637898333333 ] - [ 0.000000000000000, 1.146257420833333, 0.000000000000000 ] - [ -0.007179260833333, 0.000000000000000, 1.314990790833333 ] - # 2 (Rb) - [ 1.104210101666667, -0.251785010000000, 0.040228221666667 ] - [ -0.238355490000000, 1.248322390833333, -0.011235420000000 ] - [ 0.037931029166667, 0.001127150000000, 1.217839160833333 ] - # 3 (Rb) - [ 1.104210101666667, 0.251785010000000, 0.040228221666667 ] - [ 0.238355490000000, 1.248322390833333, 0.011235420000000 ] - [ 0.037931029166667, -0.001127150000000, 1.217839160833333 ] - # 4 (Rb) - [ 1.463847241666667, 0.000000000000000, -0.019706088333333 ] - [ 0.000000000000000, 1.027519430833333, 0.000000000000000 ] - [ -0.059389740833333, 0.000000000000000, 1.193379440833333 ] - # 5 (Rb) - [ 1.209136271666667, 0.000000000000000, 0.087719081666667 ] - [ 0.000000000000000, 1.250553320833333, 0.000000000000000 ] - [ 0.086686419166667, 0.000000000000000, 1.155859400833333 ] - # 6 (Rb) - [ 1.209136271666667, 0.000000000000000, 0.087719081666667 ] - [ 0.000000000000000, 1.250553320833333, 0.000000000000000 ] - [ 0.086686419166667, 0.000000000000000, 1.155859400833333 ] - # 7 (Rb) - [ 1.463847241666667, 0.000000000000000, -0.019706088333333 ] - [ 0.000000000000000, 1.027519430833333, 0.000000000000000 ] - [ -0.059389740833333, 0.000000000000000, 1.193379440833333 ] - # 8 (Rb) - [ 1.104210101666667, 0.251785010000000, 0.040228221666667 ] - [ 0.238355490000000, 1.248322390833333, 0.011235420000000 ] - [ 0.037931029166667, -0.001127150000000, 1.217839160833333 ] - # 9 (Rb) - [ 1.104210101666667, -0.251785010000000, 0.040228221666667 ] - [ -0.238355490000000, 1.248322390833333, -0.011235420000000 ] - [ 0.037931029166667, 0.001127150000000, 1.217839160833333 ] - # 10 (Rb) - [ 1.194539421666667, 0.000000000000000, -0.008637898333333 ] - [ 0.000000000000000, 1.146257420833333, 0.000000000000000 ] - [ -0.007179260833333, 0.000000000000000, 1.314990790833333 ] - # 11 (Si) - [ 2.595722791666667, 0.000000000000000, -0.061544258333333 ] - [ 0.000000000000000, 2.505160790833333, 0.000000000000000 ] - [ 0.030408739166667, 0.000000000000000, 2.569951800833333 ] - # 12 (Si) - [ 2.595722791666667, 0.000000000000000, -0.061544258333333 ] - [ 0.000000000000000, 2.505160790833333, 0.000000000000000 ] - [ 0.030408739166667, 0.000000000000000, 2.569951800833333 ] - # 13 (H) - [ 0.301880821666667, 0.000000000000000, 0.001622161666667 ] - [ 0.000000000000000, 0.030140230833333, 0.000000000000000 ] - [ -0.005941570833333, 0.000000000000000, 0.437734530833333 ] - # 14 (H) - [ 0.301880821666667, 0.000000000000000, 0.001622161666667 ] - [ 0.000000000000000, 0.030140230833333, 0.000000000000000 ] - [ -0.005941570833333, 0.000000000000000, 0.437734530833333 ] - # 15 (O) - [ -1.549332538333333, 0.000000000000000, 0.036090331666667 ] - [ 0.000000000000000, -1.132354329166667, 0.000000000000000 ] - [ 0.051379819166667, 0.000000000000000, -1.581803239166667 ] - # 16 (O) - [ -1.549332538333333, 0.000000000000000, 0.036090331666667 ] - [ 0.000000000000000, -1.132354329166667, 0.000000000000000 ] - [ 0.051379819166667, 0.000000000000000, -1.581803239166667 ] - # 17 (O) - [ -1.629925988333333, 0.000000000000000, -0.283839318333333 ] - [ 0.000000000000000, -1.553375979166667, 0.000000000000000 ] - [ -0.364500750833333, 0.000000000000000, -2.396725269166668 ] - # 18 (O) - [ -2.399297008333333, 0.000000000000000, -0.089398798333333 ] - [ 0.000000000000000, -1.542467429166667, 0.000000000000000 ] - [ -0.065049730833333, 0.000000000000000, -1.555900839166667 ] - # 19 (O) - [ -1.697495608333333, -0.229642680000000, 0.128619171666667 ] - [ -0.303724490000000, -2.114039119166668, 0.354540320000000 ] - [ 0.128862009166667, 0.345052760000000, -1.786582469166666 ] - # 20 (O) - [ -1.697495608333333, 0.229642680000000, 0.128619171666667 ] - [ 0.303724490000000, -2.114039119166668, -0.354540320000000 ] - [ 0.128862009166667, -0.345052760000000, -1.786582469166666 ] - # 21 (O) - [ -1.697495608333333, 0.229642680000000, 0.128619171666667 ] - [ 0.303724490000000, -2.114039119166668, -0.354540320000000 ] - [ 0.128862009166667, -0.345052760000000, -1.786582469166666 ] - # 22 (O) - [ -1.697495608333333, -0.229642680000000, 0.128619171666667 ] - [ -0.303724490000000, -2.114039119166668, 0.354540320000000 ] - [ 0.128862009166667, 0.345052760000000, -1.786582469166666 ] - # 23 (O) - [ -2.399297008333333, 0.000000000000000, -0.089398798333333 ] - [ 0.000000000000000, -1.542467429166667, 0.000000000000000 ] - [ -0.065049730833333, 0.000000000000000, -1.555900839166667 ] - # 24 (O) - [ -1.629925988333333, 0.000000000000000, -0.283839318333333 ] - [ 0.000000000000000, -1.553375979166667, 0.000000000000000 ] - [ -0.364500750833333, 0.000000000000000, -2.396725269166668 ] dielectric_constant: - [ 2.793810340000000, 0.000000000000000, -0.017118950000000 ] - [ 0.000000000000000, 2.787105350000000, 0.000000000000000 ] - [ -0.017119060000000, 0.000000000000000, 2.825379750000000 ] 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: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 2 pair_distance: 7.41131504 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 3 pair_distance: 3.39480027 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 69, 70, 71, 72, 73, 74 ] - atom: 4 pair_distance: 8.13134686 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 75, 76, 77, 78, 79, 80 ] - atom: 7 pair_distance: 4.93530873 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 8 pair_distance: 6.38714797 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 9 pair_distance: 5.76358345 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 89, 90, 91, 92, 93, 94 ] - atom: 10 pair_distance: 7.53757451 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 95, 96, 97, 98, 99, 100 ] - atom: 13 pair_distance: 5.02664512 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 14 pair_distance: 8.06821638 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 15 pair_distance: 5.26502102 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 16 pair_distance: 5.42159154 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 115, 116, 117, 118, 119, 120 ] - atom: 19 pair_distance: 3.68732346 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 121, 122, 123, 124 ] - atom: 20 pair_distance: 3.86472574 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 125, 126, 127, 128 ] - atom: 21 pair_distance: 6.55728600 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 22 pair_distance: 6.55728600 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 133, 134, 135, 136 ] - atom: 23 pair_distance: 4.92748610 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 137, 138, 139, 140, 141, 142 ] - atom: 24 pair_distance: 4.89353262 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 143, 144, 145, 146, 147, 148 ] - atom: 27 pair_distance: 6.93618556 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 149, 150, 151, 152 ] - atom: 28 pair_distance: 9.30590532 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 153, 154, 155, 156 ] - atom: 29 pair_distance: 6.95482053 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 157, 158, 159, 160, 161, 162 ] - atom: 30 pair_distance: 7.38849205 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 163, 164, 165, 166, 167, 168 ] - atom: 33 pair_distance: 8.60234743 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 169, 170, 171, 172 ] - atom: 34 pair_distance: 7.79203714 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 173, 174, 175, 176 ] - atom: 35 pair_distance: 3.69891562 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 177, 178, 179, 180, 181, 182 ] - atom: 36 pair_distance: 8.18146435 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 183, 184, 185, 186, 187, 188 ] - atom: 39 pair_distance: 5.45897738 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 189, 190, 191, 192 ] - atom: 40 pair_distance: 9.13171802 displacements: - 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atom: 43 pair_distance: 6.53781528 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 205, 206, 207, 208 ] - atom: 44 pair_distance: 4.40221756 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 209, 210, 211, 212 ] - atom: 45 pair_distance: 6.57308361 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 213, 214, 215, 216 ] - 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atom: 64 pair_distance: 5.29676692 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19765, 19766, 19767, 19768 ] - atom: 65 pair_distance: 2.70817774 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19769, 19770, 19771, 19772, 19773, 19774 ] - atom: 66 pair_distance: 7.78324050 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 75 pair_distance: 7.64512821 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19801, 19802, 19803, 19804 ] - atom: 76 pair_distance: 4.01759791 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19805, 19806, 19807, 19808 ] - atom: 77 pair_distance: 3.83669601 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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atom: 82 pair_distance: 6.55728600 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19825, 19826, 19827, 19828 ] - atom: 83 pair_distance: 8.22889714 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19829, 19830, 19831, 19832 ] - atom: 84 pair_distance: 5.77255131 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19833, 19834, 19835, 19836 ] - 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atom: 89 pair_distance: 6.68428604 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19849, 19850, 19851, 19852, 19853, 19854 ] - atom: 90 pair_distance: 8.03665746 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19855, 19856, 19857, 19858, 19859, 19860 ] - atom: 93 pair_distance: 7.95624609 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19861, 19862, 19863, 19864 ] - atom: 94 pair_distance: 9.22353257 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19865, 19866, 19867, 19868 ] - atom: 95 pair_distance: 8.09008293 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19869, 19870, 19871, 19872 ] - atom: 96 pair_distance: 7.26833843 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19873, 19874, 19875, 19876 ]- atom: 61 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 44 paired_with: - atom: 1 pair_distance: 2.82158485 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 19877, 19878, 19879, 19880 ] - atom: 2 pair_distance: 5.33337715 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - 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atom: 33 pair_distance: 8.19715117 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21465, 21466, 21467, 21468 ] - atom: 34 pair_distance: 8.23850530 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21469, 21470, 21471, 21472 ] - atom: 35 pair_distance: 5.43460681 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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atom: 40 pair_distance: 7.84135948 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21489, 21490, 21491, 21492 ] - atom: 41 pair_distance: 1.66245793 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21493, 21494, 21495, 21496 ] - atom: 42 pair_distance: 6.92463697 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21497, 21498, 21499, 21500 ] - atom: 43 pair_distance: 7.35235561 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21501, 21502, 21503, 21504 ] - atom: 44 pair_distance: 5.45685857 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21505, 21506, 21507, 21508 ] - atom: 45 pair_distance: 7.11562689 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21509, 21510, 21511, 21512 ] - 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atom: 62 pair_distance: 7.41131504 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21893, 21894, 21895, 21896 ] - atom: 63 pair_distance: 2.74236188 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21897, 21898, 21899, 21900 ] - atom: 64 pair_distance: 5.29676692 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21901, 21902, 21903, 21904 ] - 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atom: 69 pair_distance: 7.18298588 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21917, 21918, 21919, 21920, 21921, 21922 ] - atom: 70 pair_distance: 5.99602537 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21923, 21924, 21925, 21926, 21927, 21928 ] - atom: 73 pair_distance: 6.60190533 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21929, 21930, 21931, 21932 ] - atom: 74 pair_distance: 5.58477419 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21933, 21934, 21935, 21936 ] - atom: 75 pair_distance: 7.64512821 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21937, 21938, 21939, 21940 ] - atom: 76 pair_distance: 4.01759791 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21941, 21942, 21943, 21944 ] - atom: 77 pair_distance: 3.83669601 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21945, 21946, 21947, 21948, 21949, 21950 ] - atom: 78 pair_distance: 7.95848464 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 83 pair_distance: 8.22889714 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21965, 21966, 21967, 21968 ] - atom: 84 pair_distance: 5.77255131 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21969, 21970, 21971, 21972 ] - atom: 85 pair_distance: 6.04527840 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21973, 21974, 21975, 21976, 21977, 21978 ] - atom: 86 pair_distance: 5.90443954 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 21979, 21980, 21981, 21982, 21983, 21984 ] - atom: 89 pair_distance: 6.68428604 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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atom: 94 pair_distance: 9.22353257 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22001, 22002, 22003, 22004 ] - atom: 95 pair_distance: 8.09008293 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22005, 22006, 22007, 22008 ] - atom: 96 pair_distance: 7.26833843 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22009, 22010, 22011, 22012 ]- atom: 63 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 49 paired_with: - 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atom: 8 pair_distance: 4.94317247 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22037, 22038, 22039, 22040 ] - atom: 9 pair_distance: 3.11061651 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 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22041, 22042, 22043, 22044, 22045, 22046 ] - atom: 10 pair_distance: 7.92900716 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 61 pair_distance: 2.74236188 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22217, 22218, 22219, 22220 ] - atom: 62 pair_distance: 5.29676692 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22221, 22222, 22223, 22224 ] - atom: 63 pair_distance: 0.00000000 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22225, 22226, 22227, 22228 ] - 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atom: 75 pair_distance: 6.60190533 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22265, 22266, 22267, 22268 ] - atom: 76 pair_distance: 5.58477419 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22269, 22270, 22271, 22272 ] - atom: 77 pair_distance: 5.09949169 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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atom: 82 pair_distance: 8.22889714 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22289, 22290, 22291, 22292 ] - atom: 83 pair_distance: 6.55728600 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22293, 22294, 22295, 22296 ] - atom: 84 pair_distance: 6.55728600 displacements: - [ 0.0080771006679374, 0.0058957989110896, 0.0000000000000000 ] - [ -0.0080771006679374, -0.0058957989110896, 0.0000000000000000 ] - [ -0.0028316224436754, 0.0000000000000000, 0.0095907202199039 ] - [ 0.0028316224436754, 0.0000000000000000, -0.0095907202199039 ] displacement_ids: [ 22297, 22298, 22299, 22300 ] - 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