# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7ac58039-6920-406e-a560-1dec0ae479c4/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 Ba3GeO5 / P4/ncc (130) / materials id 778602](https://mdr.nims.go.jp/datasets/e49f3cc0-1a06-4e1c-ae6d-d0e4c292ad1d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/ncc" number: 130 Hall_symbol: "P 4ab 2n -1ab"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 95 coordinates: [ 0.173229340198708, 0.693170245597629, 0.406723712047241 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.673229340198708, 0.693170245597629, 0.406723712047241 ] mass: 15.999400 reduced_to: 93 - symbol: O # 97 coordinates: [ 0.193170245597628, 0.173229340198708, 0.093276287952759 ] mass: 15.999400 reduced_to: 97 - symbol: O # 98 coordinates: [ 0.693170245597629, 0.173229340198708, 0.093276287952759 ] mass: 15.999400 reduced_to: 97 - symbol: O # 99 coordinates: [ 0.193170245597628, 0.673229340198708, 0.093276287952759 ] mass: 15.999400 reduced_to: 97 - symbol: O # 100 coordinates: [ 0.693170245597629, 0.673229340198708, 0.093276287952759 ] mass: 15.999400 reduced_to: 97 - symbol: O # 101 coordinates: [ 0.193170245597628, 0.326770659801292, 0.593276287952759 ] mass: 15.999400 reduced_to: 101 - symbol: O # 102 coordinates: [ 0.693170245597629, 0.326770659801292, 0.593276287952759 ] mass: 15.999400 reduced_to: 101 - symbol: O # 103 coordinates: [ 0.193170245597628, 0.826770659801292, 0.593276287952759 ] mass: 15.999400 reduced_to: 101 - symbol: O # 104 coordinates: [ 0.693170245597629, 0.826770659801292, 0.593276287952759 ] mass: 15.999400 reduced_to: 101 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.000000000000000, 0.275809807082891 ] mass: 15.999400 reduced_to: 105 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.000000000000000, 0.275809807082891 ] mass: 15.999400 reduced_to: 105 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.500000000000000, 0.275809807082891 ] mass: 15.999400 reduced_to: 105 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.500000000000000, 0.275809807082891 ] mass: 15.999400 reduced_to: 105 - symbol: O # 109 coordinates: [ 0.250000000000000, 0.000000000000000, 0.775809807082891 ] mass: 15.999400 reduced_to: 109 - symbol: O # 110 coordinates: [ 0.750000000000000, 0.000000000000000, 0.775809807082891 ] mass: 15.999400 reduced_to: 109 - symbol: O # 111 coordinates: [ 0.250000000000000, 0.500000000000000, 0.775809807082891 ] mass: 15.999400 reduced_to: 109 - symbol: O # 112 coordinates: [ 0.750000000000000, 0.500000000000000, 0.775809807082891 ] mass: 15.999400 reduced_to: 109 - symbol: O # 113 coordinates: [ 0.306829754402371, 0.173229340198708, 0.593276287952759 ] mass: 15.999400 reduced_to: 113 - symbol: O # 114 coordinates: [ 0.806829754402371, 0.173229340198708, 0.593276287952759 ] mass: 15.999400 reduced_to: 113 - symbol: O # 115 coordinates: [ 0.306829754402371, 0.673229340198708, 0.593276287952759 ] mass: 15.999400 reduced_to: 113 - symbol: O # 116 coordinates: [ 0.806829754402371, 0.673229340198708, 0.593276287952759 ] mass: 15.999400 reduced_to: 113 - symbol: O # 117 coordinates: [ 0.306829754402371, 0.326770659801292, 0.093276287952759 ] mass: 15.999400 reduced_to: 117 - symbol: O # 118 coordinates: [ 0.806829754402371, 0.326770659801292, 0.093276287952759 ] mass: 15.999400 reduced_to: 117 - symbol: O # 119 coordinates: [ 0.306829754402371, 0.826770659801292, 0.093276287952759 ] mass: 15.999400 reduced_to: 117 - symbol: O # 120 coordinates: [ 0.806829754402371, 0.826770659801292, 0.093276287952759 ] mass: 15.999400 reduced_to: 117 - symbol: O # 121 coordinates: [ 0.326770659801292, 0.306829754402371, 0.406723712047241 ] mass: 15.999400 reduced_to: 121 - symbol: O # 122 coordinates: [ 0.826770659801292, 0.306829754402371, 0.406723712047241 ] mass: 15.999400 reduced_to: 121 - symbol: O # 123 coordinates: [ 0.326770659801292, 0.806829754402371, 0.406723712047241 ] mass: 15.999400 reduced_to: 121 - symbol: O # 124 coordinates: [ 0.826770659801292, 0.806829754402371, 0.406723712047241 ] mass: 15.999400 reduced_to: 121 - symbol: O # 125 coordinates: [ 0.326770659801292, 0.193170245597628, 0.906723712047241 ] mass: 15.999400 reduced_to: 125 - symbol: O # 126 coordinates: [ 0.826770659801292, 0.193170245597628, 0.906723712047241 ] mass: 15.999400 reduced_to: 125 - symbol: O # 127 coordinates: [ 0.326770659801292, 0.693170245597629, 0.906723712047241 ] mass: 15.999400 reduced_to: 125 - symbol: O # 128 coordinates: [ 0.826770659801292, 0.693170245597629, 0.906723712047241 ] mass: 15.999400 reduced_to: 125 - symbol: O # 129 coordinates: [ 0.423229340198708, 0.443170245597629, 0.593276287952759 ] mass: 15.999400 reduced_to: 129 - symbol: O # 130 coordinates: [ 0.923229340198708, 0.443170245597629, 0.593276287952759 ] mass: 15.999400 reduced_to: 129 - symbol: O # 131 coordinates: [ 0.423229340198708, 0.943170245597629, 0.593276287952759 ] mass: 15.999400 reduced_to: 129 - symbol: O # 132 coordinates: [ 0.923229340198708, 0.943170245597629, 0.593276287952759 ] mass: 15.999400 reduced_to: 129 - symbol: O # 133 coordinates: [ 0.423229340198708, 0.056829754402372, 0.093276287952759 ] mass: 15.999400 reduced_to: 133 - symbol: O # 134 coordinates: [ 0.923229340198708, 0.056829754402372, 0.093276287952759 ] mass: 15.999400 reduced_to: 133 - symbol: O # 135 coordinates: [ 0.423229340198708, 0.556829754402371, 0.093276287952759 ] mass: 15.999400 reduced_to: 133 - symbol: O # 136 coordinates: [ 0.923229340198708, 0.556829754402371, 0.093276287952759 ] mass: 15.999400 reduced_to: 133 - symbol: O # 137 coordinates: [ 0.443170245597629, 0.076770659801292, 0.406723712047241 ] mass: 15.999400 reduced_to: 137 - symbol: O # 138 coordinates: [ 0.943170245597629, 0.076770659801292, 0.406723712047241 ] mass: 15.999400 reduced_to: 137 - symbol: O # 139 coordinates: [ 0.443170245597629, 0.576770659801292, 0.406723712047241 ] mass: 15.999400 reduced_to: 137 - symbol: O # 140 coordinates: [ 0.943170245597629, 0.576770659801292, 0.406723712047241 ] mass: 15.999400 reduced_to: 137 - symbol: O # 141 coordinates: [ 0.443170245597629, 0.423229340198708, 0.906723712047241 ] mass: 15.999400 reduced_to: 141 - symbol: O # 142 coordinates: [ 0.943170245597629, 0.423229340198708, 0.906723712047241 ] mass: 15.999400 reduced_to: 141 - symbol: O # 143 coordinates: [ 0.443170245597629, 0.923229340198708, 0.906723712047241 ] mass: 15.999400 reduced_to: 141 - symbol: O # 144 coordinates: [ 0.943170245597629, 0.923229340198708, 0.906723712047241 ] mass: 15.999400 reduced_to: 141nac: born_effective_charge: - # 1 (Ba) - [ 2.566046791111112, 0.015067940000000, 0.000000000000000 ] - [ -0.015067940000000, 2.566046791111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.908089981111112 ] - # 2 (Ba) - [ 2.566046791111112, -0.015067940000000, 0.000000000000000 ] - [ 0.015067940000000, 2.566046791111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.908089981111112 ] - # 3 (Ba) - [ 2.818945691111112, 0.079319750000000, 0.004368740000000 ] - [ 0.079319750000000, 2.818945691111112, 0.004368740000000 ] - [ -0.016009050000000, -0.016009050000000, 2.618633721111111 ] - # 4 (Ba) - [ 2.818945691111112, -0.079319750000000, 0.004368740000000 ] - [ -0.079319750000000, 2.818945691111112, -0.004368740000000 ] - [ -0.016009050000000, 0.016009050000000, 2.618633721111111 ] - # 5 (Ba) - [ 2.818945691111112, -0.079319750000000, 0.004368740000000 ] - [ -0.079319750000000, 2.818945691111112, -0.004368740000000 ] - [ -0.016009050000000, 0.016009050000000, 2.618633721111111 ] - # 6 (Ba) - [ 2.818945691111112, 0.079319750000000, 0.004368740000000 ] - [ 0.079319750000000, 2.818945691111112, 0.004368740000000 ] - [ -0.016009050000000, -0.016009050000000, 2.618633721111111 ] - # 7 (Ba) - [ 2.566046791111112, 0.015067940000000, 0.000000000000000 ] - [ -0.015067940000000, 2.566046791111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.908089981111112 ] - # 8 (Ba) - [ 2.566046791111112, -0.015067940000000, 0.000000000000000 ] - [ 0.015067940000000, 2.566046791111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.908089981111112 ] - # 9 (Ba) - [ 2.818945691111112, 0.079319750000000, -0.004368740000000 ] - [ 0.079319750000000, 2.818945691111112, -0.004368740000000 ] - [ 0.016009050000000, 0.016009050000000, 2.618633721111111 ] - # 10 (Ba) - [ 2.818945691111112, -0.079319750000000, -0.004368740000000 ] - [ -0.079319750000000, 2.818945691111112, 0.004368740000000 ] - [ 0.016009050000000, -0.016009050000000, 2.618633721111111 ] - # 11 (Ba) - [ 2.818945691111112, -0.079319750000000, -0.004368740000000 ] - [ -0.079319750000000, 2.818945691111112, 0.004368740000000 ] - [ 0.016009050000000, -0.016009050000000, 2.618633721111111 ] - # 12 (Ba) - [ 2.818945691111112, 0.079319750000000, -0.004368740000000 ] - [ 0.079319750000000, 2.818945691111112, -0.004368740000000 ] - [ 0.016009050000000, 0.016009050000000, 2.618633721111111 ] - # 13 (Ge) - [ 2.792303441111112, -0.031111750000000, 0.000000000000000 ] - [ 0.031111750000000, 2.792303441111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.364615051111111 ] - # 14 (Ge) - [ 2.792303441111112, 0.031111750000000, 0.000000000000000 ] - [ -0.031111750000000, 2.792303441111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.364615051111111 ] - # 15 (Ge) - [ 2.792303441111112, -0.031111750000000, 0.000000000000000 ] - [ 0.031111750000000, 2.792303441111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.364615051111111 ] - # 16 (Ge) - [ 2.792303441111112, 0.031111750000000, 0.000000000000000 ] - [ -0.031111750000000, 2.792303441111112, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.364615051111111 ] - # 17 (O) - [ -2.687382838888889, 0.213288480000000, 0.000000000000000 ] - [ -0.213288480000000, -2.687382838888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.540759078888889 ] - # 18 (O) - [ -2.687382838888889, -0.213288480000000, 0.000000000000000 ] - [ 0.213288480000000, -2.687382838888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.540759078888889 ] - # 19 (O) - [ -1.982755238888888, 0.221622620000000, 0.285712560000000 ] - [ 0.208756050000000, -2.171674148888889, -0.361929370000000 ] - [ 0.327114000000000, -0.348524900000000, -2.242303348888888 ] - # 20 (O) - [ -1.982755238888888, -0.221622620000000, 0.285712560000000 ] - [ -0.208756050000000, -2.171674148888889, 0.361929370000000 ] - [ 0.327114000000000, 0.348524900000000, -2.242303348888888 ] - # 21 (O) - [ -2.171674148888889, -0.208756050000000, -0.361929370000000 ] - [ -0.221622620000000, -1.982755238888888, -0.285712560000000 ] - [ -0.348524900000000, -0.327114000000000, -2.242303348888888 ] - # 22 (O) - [ -2.171674148888889, 0.208756050000000, -0.361929370000000 ] - [ 0.221622620000000, -1.982755238888888, 0.285712560000000 ] - [ -0.348524900000000, 0.327114000000000, -2.242303348888888 ] - # 23 (O) - [ -2.171674148888889, 0.208756050000000, -0.361929370000000 ] - [ 0.221622620000000, -1.982755238888888, 0.285712560000000 ] - [ -0.348524900000000, 0.327114000000000, -2.242303348888888 ] - # 24 (O) - [ -2.171674148888889, -0.208756050000000, -0.361929370000000 ] - [ -0.221622620000000, -1.982755238888888, -0.285712560000000 ] - [ -0.348524900000000, -0.327114000000000, -2.242303348888888 ] - # 25 (O) - [ -1.982755238888888, -0.221622620000000, 0.285712560000000 ] - [ -0.208756050000000, -2.171674148888889, 0.361929370000000 ] - [ 0.327114000000000, 0.348524900000000, -2.242303348888888 ] - # 26 (O) - [ -1.982755238888888, 0.221622620000000, 0.285712560000000 ] - [ 0.208756050000000, -2.171674148888889, -0.361929370000000 ] - [ 0.327114000000000, -0.348524900000000, -2.242303348888888 ] - # 27 (O) - [ -2.687382838888889, -0.213288480000000, 0.000000000000000 ] - [ 0.213288480000000, -2.687382838888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.540759078888889 ] - # 28 (O) - [ -2.687382838888889, 0.213288480000000, 0.000000000000000 ] - [ -0.213288480000000, -2.687382838888889, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.540759078888889 ] - # 29 (O) - [ -1.982755238888888, 0.221622620000000, -0.285712560000000 ] - [ 0.208756050000000, -2.171674148888889, 0.361929370000000 ] - [ -0.327114000000000, 0.348524900000000, -2.242303348888888 ] - # 30 (O) - [ -1.982755238888888, -0.221622620000000, -0.285712560000000 ] - [ -0.208756050000000, -2.171674148888889, -0.361929370000000 ] - [ -0.327114000000000, -0.348524900000000, -2.242303348888888 ] - # 31 (O) - [ -2.171674148888889, -0.208756050000000, 0.361929370000000 ] - [ -0.221622620000000, -1.982755238888888, 0.285712560000000 ] - [ 0.348524900000000, 0.327114000000000, -2.242303348888888 ] - # 32 (O) - [ -2.171674148888889, 0.208756050000000, 0.361929370000000 ] - [ 0.221622620000000, -1.982755238888888, -0.285712560000000 ] - [ 0.348524900000000, -0.327114000000000, -2.242303348888888 ] - # 33 (O) - [ -2.171674148888889, -0.208756050000000, 0.361929370000000 ] - [ -0.221622620000000, -1.982755238888888, 0.285712560000000 ] - [ 0.348524900000000, 0.327114000000000, -2.242303348888888 ] - # 34 (O) - [ -2.171674148888889, 0.208756050000000, 0.361929370000000 ] - [ 0.221622620000000, -1.982755238888888, -0.285712560000000 ] - [ 0.348524900000000, -0.327114000000000, -2.242303348888888 ] - # 35 (O) - [ -1.982755238888888, 0.221622620000000, -0.285712560000000 ] - [ 0.208756050000000, -2.171674148888889, 0.361929370000000 ] - [ -0.327114000000000, 0.348524900000000, -2.242303348888888 ] - # 36 (O) - [ -1.982755238888888, -0.221622620000000, -0.285712560000000 ] - [ -0.208756050000000, -2.171674148888889, -0.361929370000000 ] - [ -0.327114000000000, -0.348524900000000, -2.242303348888888 ] dielectric_constant: - [ 3.978276620000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.978276620000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.043227790000001 ] 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: - [ 0.0100000000000000, 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: [ 23, 24, 25, 26, 27, 28 ] - atom: 2 pair_distance: 7.31940704 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: [ 29, 30, 31, 32, 33, 34 ] - atom: 3 pair_distance: 7.31940704 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: [ 35, 36, 37, 38, 39, 40 ] - atom: 4 pair_distance: 10.35120470 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: [ 41, 42, 43, 44, 45, 46 ] - atom: 5 pair_distance: 5.83231702 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: [ 47, 48, 49, 50, 51, 52 ] - atom: 6 pair_distance: 9.35893376 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: 9.35893376 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 133 pair_distance: 8.42055575 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: [ 15519, 15520, 15521, 15522, 15523, 15524 ] - atom: 134 pair_distance: 6.77952241 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: [ 15525, 15526, 15527, 15528, 15529, 15530 ] - 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atom: 137 pair_distance: 7.59657970 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: [ 15543, 15544, 15545, 15546, 15547, 15548 ] - atom: 138 pair_distance: 5.33769185 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: [ 15549, 15550, 15551, 15552, 15553, 15554 ] - atom: 139 pair_distance: 6.08583782 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: [ 15555, 15556, 15557, 15558, 15559, 15560 ] - atom: 140 pair_distance: 2.79648943 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: [ 15561, 15562, 15563, 15564, 15565, 15566 ] - atom: 141 pair_distance: 8.12412183 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: [ 15567, 15568, 15569, 15570, 15571, 15572 ] - atom: 142 pair_distance: 6.06500509 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: [ 15573, 15574, 15575, 15576, 15577, 15578 ] - 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