# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/caab7e4f-b68c-4885-b340-be9219566428/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 K3NO4 / Pnma (62) / materials id 28202](https://mdr.nims.go.jp/datasets/2fd91bd2-b196-40b6-a514-63fdcb8e07de) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 10.915270740000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: O # 95 coordinates: [ 0.273298926609507, 0.375000000000000, 0.547137339347322 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.273298926609507, 0.875000000000000, 0.547137339347322 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.892806559555577, 0.446729947992236, 0.074866611806743 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.892806559555577, 0.946729947992236, 0.074866611806743 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.892806559555577, 0.446729947992236, 0.574866611806742 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.892806559555577, 0.946729947992236, 0.574866611806742 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.607193440444423, 0.053270052007764, 0.324866611806742 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.607193440444423, 0.553270052007763, 0.324866611806742 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.607193440444423, 0.053270052007764, 0.824866611806742 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.607193440444423, 0.553270052007763, 0.824866611806742 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.107193440444423, 0.196729947992237, 0.425133388193258 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.107193440444423, 0.696729947992237, 0.425133388193258 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.107193440444423, 0.196729947992237, 0.925133388193258 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.107193440444423, 0.696729947992237, 0.925133388193258 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.392806559555577, 0.303270052007764, 0.175133388193257 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.392806559555577, 0.803270052007764, 0.175133388193257 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.392806559555577, 0.303270052007764, 0.675133388193258 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.392806559555577, 0.803270052007764, 0.675133388193258 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.107193440444423, 0.053270052007764, 0.425133388193258 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.107193440444423, 0.553270052007763, 0.425133388193258 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.107193440444423, 0.053270052007764, 0.925133388193258 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.107193440444423, 0.553270052007763, 0.925133388193258 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.392806559555577, 0.446729947992236, 0.175133388193257 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.392806559555577, 0.946729947992236, 0.175133388193257 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.392806559555577, 0.446729947992236, 0.675133388193258 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.392806559555577, 0.946729947992236, 0.675133388193258 ] mass: 15.999400 reduced_to: 117 - symbol: O # 121 coordinates: [ 0.892806559555577, 0.303270052007764, 0.074866611806743 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.892806559555577, 0.803270052007764, 0.074866611806743 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.892806559555577, 0.303270052007764, 0.574866611806742 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.892806559555577, 0.803270052007764, 0.574866611806742 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.607193440444423, 0.196729947992237, 0.324866611806742 ] mass: 15.999400 reduced_to: 125 - symbol: O # 126 coordinates: [ 0.607193440444423, 0.696729947992237, 0.324866611806742 ] mass: 15.999400 reduced_to: 125 - symbol: O # 127 coordinates: [ 0.607193440444423, 0.196729947992237, 0.824866611806742 ] mass: 15.999400 reduced_to: 125 - symbol: O # 128 coordinates: [ 0.607193440444423, 0.696729947992237, 0.824866611806742 ] mass: 15.999400 reduced_to: 125nac: born_effective_charge: - # 1 (K) - [ 1.233630278750000, 0.000000000000000, -0.106124040000000 ] - [ 0.000000000000000, 1.224513630000000, 0.000000000000000 ] - [ -0.021835120000000, 0.000000000000000, 1.261419051250000 ] - # 2 (K) - [ 1.233630278750000, 0.000000000000000, 0.106124040000000 ] - [ 0.000000000000000, 1.224513630000000, 0.000000000000000 ] - [ 0.021835120000000, 0.000000000000000, 1.261419051250000 ] - # 3 (K) - [ 1.233630278750000, 0.000000000000000, -0.106124040000000 ] - [ 0.000000000000000, 1.224513630000000, 0.000000000000000 ] - [ -0.021835120000000, 0.000000000000000, 1.261419051250000 ] - # 4 (K) - [ 1.233630278750000, 0.000000000000000, 0.106124040000000 ] - [ 0.000000000000000, 1.224513630000000, 0.000000000000000 ] - [ 0.021835120000000, 0.000000000000000, 1.261419051250000 ] - # 5 (K) - [ 1.189743118750000, -0.021842500000000, 0.052369950000000 ] - [ -0.034878040000000, 1.161626450000000, -0.127619090000000 ] - [ 0.037568810000000, -0.150302130000000, 1.107497561250000 ] - # 6 (K) - [ 1.189743118750000, -0.021842500000000, -0.052369950000000 ] - [ -0.034878040000000, 1.161626450000000, 0.127619090000000 ] - [ -0.037568810000000, 0.150302130000000, 1.107497561250000 ] - # 7 (K) - [ 1.189743118750000, 0.021842500000000, 0.052369950000000 ] - [ 0.034878040000000, 1.161626450000000, 0.127619090000000 ] - [ 0.037568810000000, 0.150302130000000, 1.107497561250000 ] - # 8 (K) - [ 1.189743118750000, 0.021842500000000, -0.052369950000000 ] - [ 0.034878040000000, 1.161626450000000, -0.127619090000000 ] - [ -0.037568810000000, -0.150302130000000, 1.107497561250000 ] - # 9 (K) - [ 1.189743118750000, -0.021842500000000, 0.052369950000000 ] - [ -0.034878040000000, 1.161626450000000, -0.127619090000000 ] - [ 0.037568810000000, -0.150302130000000, 1.107497561250000 ] - # 10 (K) - [ 1.189743118750000, -0.021842500000000, -0.052369950000000 ] - [ -0.034878040000000, 1.161626450000000, 0.127619090000000 ] - [ -0.037568810000000, 0.150302130000000, 1.107497561250000 ] - # 11 (K) - [ 1.189743118750000, 0.021842500000000, 0.052369950000000 ] - [ 0.034878040000000, 1.161626450000000, 0.127619090000000 ] - [ 0.037568810000000, 0.150302130000000, 1.107497561250000 ] - # 12 (K) - [ 1.189743118750000, 0.021842500000000, -0.052369950000000 ] - [ 0.034878040000000, 1.161626450000000, -0.127619090000000 ] - [ -0.037568810000000, -0.150302130000000, 1.107497561250000 ] - # 13 (N) - [ 2.258557928750000, 0.000000000000000, -0.059553190000000 ] - [ 0.000000000000000, 2.339435960000000, 0.000000000000000 ] - [ -0.042610100000000, 0.000000000000000, 2.248081421250000 ] - # 14 (N) - [ 2.258557928750000, 0.000000000000000, 0.059553190000000 ] - [ 0.000000000000000, 2.339435960000000, 0.000000000000000 ] - [ 0.042610100000000, 0.000000000000000, 2.248081421250000 ] - # 15 (N) - [ 2.258557928750000, 0.000000000000000, -0.059553190000000 ] - [ 0.000000000000000, 2.339435960000000, 0.000000000000000 ] - [ -0.042610100000000, 0.000000000000000, 2.248081421250000 ] - # 16 (N) - [ 2.258557928750000, 0.000000000000000, 0.059553190000000 ] - [ 0.000000000000000, 2.339435960000000, 0.000000000000000 ] - [ 0.042610100000000, 0.000000000000000, 2.248081421250000 ] - # 17 (O) - [ -1.686513791249999, 0.000000000000000, -0.575131600000000 ] - [ 0.000000000000000, -1.101598360000000, 0.000000000000000 ] - [ -0.557272990000000, 0.000000000000000, -1.616255278750000 ] - # 18 (O) - [ -1.686513791249999, 0.000000000000000, 0.575131600000000 ] - [ 0.000000000000000, -1.101598360000000, 0.000000000000000 ] - [ 0.557272990000000, 0.000000000000000, -1.616255278750000 ] - # 19 (O) - [ -1.686513791249999, 0.000000000000000, -0.575131600000000 ] - [ 0.000000000000000, -1.101598360000000, 0.000000000000000 ] - [ -0.557272990000000, 0.000000000000000, -1.616255278750000 ] - # 20 (O) - [ -1.686513791249999, 0.000000000000000, 0.575131600000000 ] - [ 0.000000000000000, -1.101598360000000, 0.000000000000000 ] - [ 0.557272990000000, 0.000000000000000, -1.616255278750000 ] - # 21 (O) - [ -2.043783511250000, 0.000000000000000, 0.481410260000000 ] - [ 0.000000000000000, -1.117731050000000, 0.000000000000000 ] - [ 0.499888120000000, 0.000000000000000, -1.309444158750000 ] - # 22 (O) - [ -2.043783511250000, 0.000000000000000, -0.481410260000000 ] - [ 0.000000000000000, -1.117731050000000, 0.000000000000000 ] - [ -0.499888120000000, 0.000000000000000, -1.309444158750000 ] - # 23 (O) - [ -2.043783511250000, 0.000000000000000, 0.481410260000000 ] - [ 0.000000000000000, -1.117731050000000, 0.000000000000000 ] - [ 0.499888120000000, 0.000000000000000, -1.309444158750000 ] - # 24 (O) - [ -2.043783511250000, 0.000000000000000, -0.481410260000000 ] - [ 0.000000000000000, -1.117731050000000, 0.000000000000000 ] - [ -0.499888120000000, 0.000000000000000, -1.309444158750000 ] - # 25 (O) - [ -1.070688571250000, -0.037408680000000, 0.096773410000000 ] - [ -0.022858200000000, -1.833936540000000, 0.560226950000000 ] - [ 0.089751160000000, 0.559993250000000, -1.399398078750000 ] - # 26 (O) - [ -1.070688571250000, -0.037408680000000, -0.096773410000000 ] - [ -0.022858200000000, -1.833936540000000, -0.560226950000000 ] - [ -0.089751160000000, -0.559993250000000, -1.399398078750000 ] - # 27 (O) - [ -1.070688571250000, 0.037408680000000, 0.096773410000000 ] - [ 0.022858200000000, -1.833936540000000, -0.560226950000000 ] - [ 0.089751160000000, -0.559993250000000, -1.399398078750000 ] - # 28 (O) - [ -1.070688571250000, 0.037408680000000, -0.096773410000000 ] - [ 0.022858200000000, -1.833936540000000, 0.560226950000000 ] - [ -0.089751160000000, 0.559993250000000, -1.399398078750000 ] - # 29 (O) - [ -1.070688571250000, -0.037408680000000, 0.096773410000000 ] - [ -0.022858200000000, -1.833936540000000, 0.560226950000000 ] - [ 0.089751160000000, 0.559993250000000, -1.399398078750000 ] - # 30 (O) - [ -1.070688571250000, -0.037408680000000, -0.096773410000000 ] - [ -0.022858200000000, -1.833936540000000, -0.560226950000000 ] - [ -0.089751160000000, -0.559993250000000, -1.399398078750000 ] - # 31 (O) - [ -1.070688571250000, 0.037408680000000, 0.096773410000000 ] - [ 0.022858200000000, -1.833936540000000, -0.560226950000000 ] - [ 0.089751160000000, -0.559993250000000, -1.399398078750000 ] - # 32 (O) - [ -1.070688571250000, 0.037408680000000, -0.096773410000000 ] - [ 0.022858200000000, -1.833936540000000, 0.560226950000000 ] - [ -0.089751160000000, 0.559993250000000, -1.399398078750000 ] dielectric_constant: - [ 2.588881770000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.575114920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.565742180000000 ] 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: - [ 0.0056469148333676, 0.0082530208326826, 0.0000000000000000 ] - [ -0.0056469148333676, -0.0082530208326826, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 2 pair_distance: 7.97638706 displacements: - [ 0.0056469148333676, 0.0082530208326826, 0.0000000000000000 ] - [ -0.0056469148333676, -0.0082530208326826, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 3 pair_distance: 5.73814385 displacements: - [ 0.0056469148333676, 0.0082530208326826, 0.0000000000000000 ] - [ -0.0056469148333676, -0.0082530208326826, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 4 pair_distance: 9.82593738 displacements: - [ 0.0056469148333676, 0.0082530208326826, 0.0000000000000000 ] - [ -0.0056469148333676, -0.0082530208326826, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 5 pair_distance: 6.31644787 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: [ 53, 54, 55, 56, 57, 58 ] - atom: 7 pair_distance: 6.31644787 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: [ 59, 60, 61, 62, 63, 64 ] - atom: 9 pair_distance: 4.49518875 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 65, 66, 67, 68, 69, 70 ] - atom: 11 pair_distance: 6.04573752 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: [ 71, 72, 73, 74, 75, 76 ] - atom: 13 pair_distance: 5.64039474 displacements: - [ 0.0056469148333676, 0.0082530208326826, 0.0000000000000000 ] - [ -0.0056469148333676, -0.0082530208326826, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 14 pair_distance: 9.76917619 displacements: - [ 0.0056469148333676, 0.0082530208326826, 0.0000000000000000 ] - [ -0.0056469148333676, -0.0082530208326826, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 15 pair_distance: 6.95673253 displacements: - [ 0.0056469148333676, 0.0082530208326826, 0.0000000000000000 ] - [ -0.0056469148333676, -0.0082530208326826, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 16 pair_distance: 10.58389711 displacements: - [ 0.0056469148333676, 0.0082530208326826, 0.0000000000000000 ] - [ -0.0056469148333676, -0.0082530208326826, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 17 pair_distance: 3.33087916 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: [ 93, 94, 95, 96, 97, 98 ] - atom: 18 pair_distance: 6.63142925 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: [ 99, 100, 101, 102, 103, 104 ] - atom: 19 pair_distance: 3.78496377 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: 20 pair_distance: 6.87073858 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: 21 pair_distance: 6.70367617 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: [ 117, 118, 119, 120, 121, 122 ] - atom: 22 pair_distance: 3.76797314 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: [ 123, 124, 125, 126, 127, 128 ] - atom: 23 pair_distance: 8.63911884 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 117 pair_distance: 5.57762245 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: [ 21981, 21982, 21983, 21984, 21985, 21986 ] - atom: 118 pair_distance: 9.73306851 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: [ 21987, 21988, 21989, 21990, 21991, 21992 ] - 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atom: 123 pair_distance: 6.17769443 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: [ 22017, 22018, 22019, 22020, 22021, 22022 ] - atom: 124 pair_distance: 8.07944344 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: [ 22023, 22024, 22025, 22026, 22027, 22028 ] - 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