# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/b0de3b9a-2bc8-4298-977f-4849a3481789/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 Na3H7Os / P4_2/mnm (136) / materials id 867943](https://mdr.nims.go.jp/datasets/2aaee9cf-2ace-4952-b976-8b5b5c93709d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 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, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: H # 53 coordinates: [ 0.759606011616506, 0.759606011616506, 0.151746267444902 ] mass: 1.007940 reduced_to: 53 - symbol: H # 54 coordinates: [ 0.759606011616506, 0.759606011616506, 0.651746267444902 ] mass: 1.007940 reduced_to: 53 - symbol: H # 55 coordinates: [ 0.240393988383494, 0.240393988383494, 0.151746267444902 ] mass: 1.007940 reduced_to: 55 - symbol: H # 56 coordinates: [ 0.240393988383494, 0.240393988383494, 0.651746267444902 ] mass: 1.007940 reduced_to: 55 - symbol: H # 57 coordinates: [ 0.176217112112766, 0.565119148892189, 0.250000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 58 coordinates: [ 0.176217112112766, 0.565119148892189, 0.750000000000000 ] mass: 1.007940 reduced_to: 57 - symbol: H # 59 coordinates: [ 0.823782887887234, 0.434880851107811, 0.250000000000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 60 coordinates: [ 0.823782887887234, 0.434880851107811, 0.750000000000000 ] mass: 1.007940 reduced_to: 59 - symbol: H # 61 coordinates: [ 0.323782887887234, 0.065119148892189, 0.000000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 62 coordinates: [ 0.323782887887234, 0.065119148892189, 0.500000000000000 ] mass: 1.007940 reduced_to: 61 - symbol: H # 63 coordinates: [ 0.676217112112766, 0.934880851107811, 0.000000000000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 64 coordinates: [ 0.676217112112766, 0.934880851107811, 0.500000000000000 ] mass: 1.007940 reduced_to: 63 - symbol: H # 65 coordinates: [ 0.565119148892189, 0.176217112112766, 0.250000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 66 coordinates: [ 0.565119148892189, 0.176217112112766, 0.750000000000000 ] mass: 1.007940 reduced_to: 65 - symbol: H # 67 coordinates: [ 0.434880851107811, 0.823782887887234, 0.250000000000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 68 coordinates: [ 0.434880851107811, 0.823782887887234, 0.750000000000000 ] mass: 1.007940 reduced_to: 67 - symbol: H # 69 coordinates: [ 0.065119148892189, 0.323782887887234, 0.000000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 70 coordinates: [ 0.065119148892189, 0.323782887887234, 0.500000000000000 ] mass: 1.007940 reduced_to: 69 - symbol: H # 71 coordinates: [ 0.934880851107811, 0.676217112112766, 0.000000000000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 72 coordinates: [ 0.934880851107811, 0.676217112112766, 0.500000000000000 ] mass: 1.007940 reduced_to: 71 - symbol: H # 73 coordinates: [ 0.173925595404901, 0.826074404595099, 0.250000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 74 coordinates: [ 0.173925595404901, 0.826074404595099, 0.750000000000000 ] mass: 1.007940 reduced_to: 73 - symbol: H # 75 coordinates: [ 0.826074404595099, 0.173925595404901, 0.250000000000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 76 coordinates: [ 0.826074404595099, 0.173925595404901, 0.750000000000000 ] mass: 1.007940 reduced_to: 75 - symbol: H # 77 coordinates: [ 0.326074404595099, 0.326074404595099, 0.000000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 78 coordinates: [ 0.326074404595099, 0.326074404595099, 0.500000000000000 ] mass: 1.007940 reduced_to: 77 - symbol: H # 79 coordinates: [ 0.673925595404901, 0.673925595404901, 0.000000000000000 ] mass: 1.007940 reduced_to: 79 - symbol: H # 80 coordinates: [ 0.673925595404901, 0.673925595404901, 0.500000000000000 ] mass: 1.007940 reduced_to: 79 - symbol: Os # 81 coordinates: [ 0.299577288994796, 0.700422711005204, 0.250000000000000 ] mass: 190.230000 reduced_to: 81 - symbol: Os # 82 coordinates: [ 0.299577288994796, 0.700422711005204, 0.750000000000000 ] mass: 190.230000 reduced_to: 81 - symbol: Os # 83 coordinates: [ 0.700422711005204, 0.299577288994796, 0.250000000000000 ] mass: 190.230000 reduced_to: 83 - symbol: Os # 84 coordinates: [ 0.700422711005204, 0.299577288994796, 0.750000000000000 ] mass: 190.230000 reduced_to: 83 - symbol: Os # 85 coordinates: [ 0.200422711005204, 0.200422711005204, 0.000000000000000 ] mass: 190.230000 reduced_to: 85 - symbol: Os # 86 coordinates: [ 0.200422711005204, 0.200422711005204, 0.500000000000000 ] mass: 190.230000 reduced_to: 85 - symbol: Os # 87 coordinates: [ 0.799577288994796, 0.799577288994796, 0.000000000000000 ] mass: 190.230000 reduced_to: 87 - symbol: Os # 88 coordinates: [ 0.799577288994796, 0.799577288994796, 0.500000000000000 ] mass: 190.230000 reduced_to: 87nac: born_effective_charge: - # 1 (Na) - [ 1.182509770909091, 0.000206350000000, 0.000000000000000 ] - [ 0.010345460000000, 0.824969910909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115813950000000 ] - # 2 (Na) - [ 1.182509770909091, 0.000206350000000, 0.000000000000000 ] - [ 0.010345460000000, 0.824969910909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115813950000000 ] - # 3 (Na) - [ 1.182509770909091, -0.000206350000000, 0.000000000000000 ] - [ -0.010345460000000, 0.824969910909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115813950000000 ] - # 4 (Na) - [ 1.182509770909091, -0.000206350000000, 0.000000000000000 ] - [ -0.010345460000000, 0.824969910909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115813950000000 ] - # 5 (Na) - [ 0.824969910909091, 0.010345460000000, 0.000000000000000 ] - [ 0.000206350000000, 1.182509770909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115813950000000 ] - # 6 (Na) - [ 0.824969910909091, 0.010345460000000, 0.000000000000000 ] - [ 0.000206350000000, 1.182509770909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115813950000000 ] - # 7 (Na) - [ 0.824969910909091, -0.010345460000000, 0.000000000000000 ] - [ -0.000206350000000, 1.182509770909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115813950000000 ] - # 8 (Na) - [ 0.824969910909091, -0.010345460000000, 0.000000000000000 ] - [ -0.000206350000000, 1.182509770909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.115813950000000 ] - # 9 (Na) - [ 1.087184900909091, -0.057460340000000, 0.000000000000000 ] - [ -0.057460340000000, 1.087184900909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.914568210000000 ] - # 10 (Na) - [ 1.087184900909091, -0.057460340000000, 0.000000000000000 ] - [ -0.057460340000000, 1.087184900909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.914568210000000 ] - # 11 (Na) - [ 1.087184900909091, 0.057460340000000, 0.000000000000000 ] - [ 0.057460340000000, 1.087184900909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.914568210000000 ] - # 12 (Na) - [ 1.087184900909091, 0.057460340000000, 0.000000000000000 ] - [ 0.057460340000000, 1.087184900909091, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.914568210000000 ] - # 13 (H) - [ -0.114182959090909, 0.308079920000000, -0.307041630000000 ] - [ 0.308079920000000, -0.114182959090909, 0.307041630000000 ] - [ -0.334093210000000, 0.334093210000000, -0.167831470000000 ] - # 14 (H) - [ -0.114182959090909, 0.308079920000000, 0.307041630000000 ] - [ 0.308079920000000, -0.114182959090909, -0.307041630000000 ] - [ 0.334093210000000, -0.334093210000000, -0.167831470000000 ] - # 15 (H) - [ -0.114182959090909, -0.308079920000000, 0.307041630000000 ] - [ -0.308079920000000, -0.114182959090909, 0.307041630000000 ] - [ 0.334093210000000, 0.334093210000000, -0.167831470000000 ] - # 16 (H) - [ -0.114182959090909, -0.308079920000000, -0.307041630000000 ] - [ -0.308079920000000, -0.114182959090909, -0.307041630000000 ] - [ -0.334093210000000, -0.334093210000000, -0.167831470000000 ] - # 17 (H) - [ -0.114182959090909, 0.308079920000000, -0.307041630000000 ] - [ 0.308079920000000, -0.114182959090909, 0.307041630000000 ] - [ -0.334093210000000, 0.334093210000000, -0.167831470000000 ] - # 18 (H) - [ -0.114182959090909, 0.308079920000000, 0.307041630000000 ] - [ 0.308079920000000, -0.114182959090909, -0.307041630000000 ] - [ 0.334093210000000, -0.334093210000000, -0.167831470000000 ] - # 19 (H) - [ -0.114182959090909, -0.308079920000000, 0.307041630000000 ] - [ -0.308079920000000, -0.114182959090909, 0.307041630000000 ] - [ 0.334093210000000, 0.334093210000000, -0.167831470000000 ] - # 20 (H) - [ -0.114182959090909, -0.308079920000000, -0.307041630000000 ] - [ -0.308079920000000, -0.114182959090909, -0.307041630000000 ] - [ -0.334093210000000, -0.334093210000000, -0.167831470000000 ] - # 21 (H) - [ 0.180517350909091, 0.068926170000000, -0.192485840000000 ] - [ 0.068926170000000, 0.180517350909091, 0.192485840000000 ] - [ -0.241815430000000, 0.241815430000000, -0.647657360000000 ] - # 22 (H) - [ 0.180517350909091, 0.068926170000000, 0.192485840000000 ] - [ 0.068926170000000, 0.180517350909091, -0.192485840000000 ] - [ 0.241815430000000, -0.241815430000000, -0.647657360000000 ] - # 23 (H) - [ 0.180517350909091, -0.068926170000000, 0.192485840000000 ] - [ -0.068926170000000, 0.180517350909091, 0.192485840000000 ] - [ 0.241815430000000, 0.241815430000000, -0.647657360000000 ] - # 24 (H) - [ 0.180517350909091, -0.068926170000000, -0.192485840000000 ] - [ -0.068926170000000, 0.180517350909091, -0.192485840000000 ] - [ -0.241815430000000, -0.241815430000000, -0.647657360000000 ] - # 25 (H) - [ 0.180517350909091, 0.068926170000000, -0.192485840000000 ] - [ 0.068926170000000, 0.180517350909091, 0.192485840000000 ] - [ -0.241815430000000, 0.241815430000000, -0.647657360000000 ] - # 26 (H) - [ 0.180517350909091, 0.068926170000000, 0.192485840000000 ] - [ 0.068926170000000, 0.180517350909091, -0.192485840000000 ] - [ 0.241815430000000, -0.241815430000000, -0.647657360000000 ] - # 27 (H) - [ 0.180517350909091, -0.068926170000000, 0.192485840000000 ] - [ -0.068926170000000, 0.180517350909091, 0.192485840000000 ] - [ 0.241815430000000, 0.241815430000000, -0.647657360000000 ] - # 28 (H) - [ 0.180517350909091, -0.068926170000000, -0.192485840000000 ] - [ -0.068926170000000, 0.180517350909091, -0.192485840000000 ] - [ -0.241815430000000, -0.241815430000000, -0.647657360000000 ] - # 29 (H) - [ -0.446520559090909, -0.672212510000000, 0.000000000000000 ] - [ -0.680885400000000, -0.623718559090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.174286890000000 ] - # 30 (H) - [ -0.446520559090909, -0.672212510000000, 0.000000000000000 ] - [ -0.680885400000000, -0.623718559090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.174286890000000 ] - # 31 (H) - [ -0.446520559090909, 0.672212510000000, 0.000000000000000 ] - [ 0.680885400000000, -0.623718559090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.174286890000000 ] - # 32 (H) - [ -0.446520559090909, 0.672212510000000, 0.000000000000000 ] - [ 0.680885400000000, -0.623718559090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.174286890000000 ] - # 33 (H) - [ -0.623718559090909, -0.680885400000000, 0.000000000000000 ] - [ -0.672212510000000, -0.446520559090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.174286890000000 ] - # 34 (H) - [ -0.623718559090909, -0.680885400000000, 0.000000000000000 ] - [ -0.672212510000000, -0.446520559090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.174286890000000 ] - # 35 (H) - [ -0.623718559090909, 0.680885400000000, 0.000000000000000 ] - [ 0.672212510000000, -0.446520559090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.174286890000000 ] - # 36 (H) - [ -0.623718559090909, 0.680885400000000, 0.000000000000000 ] - [ 0.672212510000000, -0.446520559090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.174286890000000 ] - # 37 (H) - [ -0.244029909090909, 0.470667470000000, 0.000000000000000 ] - [ 0.470667470000000, -0.244029909090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.267377360000000 ] - # 38 (H) - [ -0.244029909090909, 0.470667470000000, 0.000000000000000 ] - [ 0.470667470000000, -0.244029909090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.267377360000000 ] - # 39 (H) - [ -0.244029909090909, -0.470667470000000, 0.000000000000000 ] - [ -0.470667470000000, -0.244029909090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.267377360000000 ] - # 40 (H) - [ -0.244029909090909, -0.470667470000000, 0.000000000000000 ] - [ -0.470667470000000, -0.244029909090909, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.267377360000000 ] - # 41 (Os) - [ -1.913064339090908, 0.109361600000000, 0.000000000000000 ] - [ 0.109361600000000, -1.913064339090908, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.131169590000000 ] - # 42 (Os) - [ -1.913064339090908, 0.109361600000000, 0.000000000000000 ] - [ 0.109361600000000, -1.913064339090908, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.131169590000000 ] - # 43 (Os) - [ -1.913064339090908, -0.109361600000000, 0.000000000000000 ] - [ -0.109361600000000, -1.913064339090908, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.131169590000000 ] - # 44 (Os) - [ -1.913064339090908, -0.109361600000000, 0.000000000000000 ] - [ -0.109361600000000, -1.913064339090908, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.131169590000000 ] dielectric_constant: - [ 3.509333159999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.509333159999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.576956879999999 ] 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: - [ 0.0067423651564304, 0.0000000000000000, 0.0073851548458616 ] - [ -0.0067423651564304, 0.0000000000000000, -0.0073851548458616 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 2 pair_distance: 5.16165150 displacements: - [ 0.0067423651564304, 0.0000000000000000, 0.0073851548458616 ] - [ -0.0067423651564304, 0.0000000000000000, -0.0073851548458616 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 3 pair_distance: 3.76560250 displacements: - [ 0.0067423651564304, 0.0000000000000000, 0.0073851548458616 ] - [ -0.0067423651564304, 0.0000000000000000, -0.0073851548458616 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 4 pair_distance: 6.38924161 displacements: - [ 0.0067423651564304, 0.0000000000000000, 0.0073851548458616 ] - [ -0.0067423651564304, 0.0000000000000000, -0.0073851548458616 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 5 pair_distance: 6.77052322 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: [ 49, 50, 51, 52, 53, 54 ] - atom: 7 pair_distance: 5.46395031 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 9 pair_distance: 3.61579253 displacements: - [ 0.0067423651564304, 0.0000000000000000, 0.0073851548458616 ] - [ -0.0067423651564304, 0.0000000000000000, -0.0073851548458616 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 10 pair_distance: 6.30211090 displacements: - [ 0.0067423651564304, 0.0000000000000000, 0.0073851548458616 ] - [ -0.0067423651564304, 0.0000000000000000, -0.0073851548458616 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 11 pair_distance: 4.45385352 displacements: - [ 0.0067423651564304, 0.0000000000000000, 0.0073851548458616 ] - [ -0.0067423651564304, 0.0000000000000000, -0.0073851548458616 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 12 pair_distance: 6.81758443 displacements: - [ 0.0067423651564304, 0.0000000000000000, 0.0073851548458616 ] - [ -0.0067423651564304, 0.0000000000000000, -0.0073851548458616 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 13 pair_distance: 3.70817241 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: 15 pair_distance: 3.70817241 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: 17 pair_distance: 4.90185962 displacements: - [ 0.0067423651564304, 0.0000000000000000, 0.0073851548458616 ] - [ -0.0067423651564304, 0.0000000000000000, -0.0073851548458616 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 18 pair_distance: 7.11834770 displacements: - [ 0.0067423651564304, 0.0000000000000000, 0.0073851548458616 ] - [ -0.0067423651564304, 0.0000000000000000, -0.0073851548458616 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 19 pair_distance: 3.39727759 displacements: - [ 0.0067423651564304, 0.0000000000000000, 0.0073851548458616 ] - [ -0.0067423651564304, 0.0000000000000000, -0.0073851548458616 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 20 pair_distance: 6.17933178 displacements: - [ 0.0067423651564304, 0.0000000000000000, 0.0073851548458616 ] - [ -0.0067423651564304, 0.0000000000000000, -0.0073851548458616 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 21 pair_distance: 3.41771329 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: [ 105, 106, 107, 108, 109, 110 ] - atom: 23 pair_distance: 4.79271511 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: [ 111, 112, 113, 114, 115, 116 ] - atom: 25 pair_distance: 4.28205062 displacements: - 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