# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/9cd0eb2c-7782-4f63-9aae-8c6180379eaf/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 CsK2PdF5 / P4/mbm (127) / materials id 8959](https://mdr.nims.go.jp/datasets/4f3dae9f-39cb-4bff-942d-be6934f31ac0) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/mbm" number: 127 Hall_symbol: "-P 4 2ab"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, 2 ]primitive_cell: lattice: - 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symbol: K # 112 coordinates: [ 0.912161510351271, 0.837838489648729, 0.750000000000000 ] mass: 39.098300 reduced_to: 105 - symbol: Pd # 113 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 114 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 115 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 116 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 117 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 118 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 113 - symbol: Pd # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 106.420000 reduced_to: 113 - 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symbol: Cs # 129 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 130 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 131 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 132 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 133 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 134 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 135 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 136 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 129 - symbol: Cs # 137 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 138 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 139 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 141 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 142 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 143 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 137 - symbol: Cs # 144 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 132.905452 reduced_to: 137nac: born_effective_charge: - # 1 (F) - [ -0.894538230000000, -0.219669520000000, -0.331651010000000 ] - [ -0.219669520000000, -0.894538230000000, -0.331651010000000 ] - [ -0.331649380000000, -0.331649380000000, -1.129019250000000 ] - # 2 (F) - [ -0.894538230000000, -0.219669520000000, 0.331651010000000 ] - [ -0.219669520000000, -0.894538230000000, 0.331651010000000 ] - [ 0.331649380000000, 0.331649380000000, -1.129019250000000 ] - # 3 (F) - [ -0.894538230000000, 0.219669520000000, -0.331651010000000 ] - [ 0.219669520000000, -0.894538230000000, 0.331651010000000 ] - [ -0.331649380000000, 0.331649380000000, -1.129019250000000 ] - # 4 (F) - [ -0.894538230000000, 0.219669520000000, 0.331651010000000 ] - [ 0.219669520000000, -0.894538230000000, -0.331651010000000 ] - [ 0.331649380000000, -0.331649380000000, -1.129019250000000 ] - # 5 (F) - [ -0.894538230000000, -0.219669520000000, 0.331651010000000 ] - [ -0.219669520000000, -0.894538230000000, 0.331651010000000 ] - [ 0.331649380000000, 0.331649380000000, -1.129019250000000 ] - # 6 (F) - [ -0.894538230000000, 0.219669520000000, -0.331651010000000 ] - [ 0.219669520000000, -0.894538230000000, 0.331651010000000 ] - [ -0.331649380000000, 0.331649380000000, -1.129019250000000 ] - # 7 (F) - [ -0.894538230000000, 0.219669520000000, 0.331651010000000 ] - [ 0.219669520000000, -0.894538230000000, -0.331651010000000 ] - [ 0.331649380000000, -0.331649380000000, -1.129019250000000 ] - # 8 (F) - [ -0.894538230000000, -0.219669520000000, -0.331651010000000 ] - [ -0.219669520000000, -0.894538230000000, -0.331651010000000 ] - [ -0.331649380000000, -0.331649380000000, -1.129019250000000 ] - # 9 (F) - [ -1.161268670000000, -0.073123100000000, 0.000000000000000 ] - [ 0.073123100000000, -1.161268670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.393799440000000 ] - # 10 (F) - [ -1.161268670000000, 0.073123100000000, 0.000000000000000 ] - [ -0.073123100000000, -1.161268670000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.393799440000000 ] - # 11 (K) - [ 1.211038930000000, 0.048442180000000, 0.000000000000000 ] - [ 0.048442180000000, 1.211038930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343629940000000 ] - # 12 (K) - [ 1.211038930000000, -0.048442180000000, 0.000000000000000 ] - [ -0.048442180000000, 1.211038930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343629940000000 ] - # 13 (K) - [ 1.211038930000000, 0.048442180000000, 0.000000000000000 ] - [ 0.048442180000000, 1.211038930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343629940000000 ] - # 14 (K) - [ 1.211038930000000, -0.048442180000000, 0.000000000000000 ] - [ -0.048442180000000, 1.211038930000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.343629940000000 ] - # 15 (Pd) - [ 0.972438350000000, 0.991946630000001, 0.000000000000000 ] - [ 0.991946630000001, 0.972438350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.963564990000001 ] - # 16 (Pd) - [ 0.972438350000000, -0.991946630000001, 0.000000000000000 ] - [ -0.991946630000001, 0.972438350000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.963564990000001 ] - # 17 (Cs) - [ 1.344905380000000, -0.054236670000000, 0.000000000000000 ] - [ 0.054236670000000, 1.344905380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.259051570000000 ] - # 18 (Cs) - [ 1.344905380000000, 0.054236670000000, 0.000000000000000 ] - [ -0.054236670000000, 1.344905380000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.259051570000000 ] dielectric_constant: - [ 2.456511560000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.456511560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.489935990000000 ] 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: [ 21, 22, 23, 24, 25, 26 ] - atom: 2 pair_distance: 7.33480436 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: [ 27, 28, 29, 30, 31, 32 ] - atom: 3 pair_distance: 7.33480436 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: [ 33, 34, 35, 36, 37, 38 ] - atom: 4 pair_distance: 10.37297980 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: [ 39, 40, 41, 42, 43, 44 ] - atom: 5 pair_distance: 6.24423629 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 81, 82, 83, 84, 85, 86 ] - atom: 12 pair_distance: 5.73925961 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: [ 87, 88, 89, 90, 91, 92 ] - atom: 13 pair_distance: 8.48113127 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: 14 pair_distance: 6.81452439 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: 15 pair_distance: 9.87022961 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: 16 pair_distance: 8.48113127 displacements: - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 147, 148, 149, 150, 151, 152 ] - atom: 23 pair_distance: 9.15246127 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: [ 153, 154, 155, 156, 157, 158 ] - atom: 24 pair_distance: 9.15246127 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: [ 159, 160, 161, 162, 163, 164 ] - atom: 25 pair_distance: 4.05826939 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: [ 165, 166, 167, 168, 169, 170 ] - atom: 26 pair_distance: 6.69156637 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: [ 171, 172, 173, 174, 175, 176 ] - atom: 27 pair_distance: 4.05826939 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: [ 177, 178, 179, 180, 181, 182 ] - atom: 28 pair_distance: 6.69156637 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 183, 184, 185, 186, 187, 188 ] - atom: 29 pair_distance: 7.44714961 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 189, 190, 191, 192, 193, 194 ] - atom: 30 pair_distance: 9.15246127 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 195, 196, 197, 198, 199, 200 ] - atom: 31 pair_distance: 7.44714961 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 201, 202, 203, 204, 205, 206 ] - atom: 32 pair_distance: 9.15246127 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 207, 208, 209, 210, 211, 212 ] - atom: 33 pair_distance: 3.44106303 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 213, 214, 215, 216, 217, 218 ] - atom: 34 pair_distance: 8.10186829 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: [ 219, 220, 221, 222, 223, 224 ] - atom: 35 pair_distance: 8.10186829 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 113 pair_distance: 3.66740218 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: [ 8703, 8704, 8705, 8706, 8707, 8708 ] - atom: 115 pair_distance: 8.20056058 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: [ 8709, 8710, 8711, 8712, 8713, 8714 ] - atom: 117 pair_distance: 7.24156928 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: [ 8715, 8716, 8717, 8718, 8719, 8720 ] - atom: 119 pair_distance: 10.30726349 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: [ 8721, 8722, 8723, 8724, 8725, 8726 ] - atom: 129 pair_distance: 0.00000000 displacements: - [ 0.0076144461073706, 0.0000000000000000, 0.0064822997830978 ] - [ -0.0076144461073706, 0.0000000000000000, -0.0064822997830978 ] displacement_ids: [ 8727, 8728 ] - atom: 130 pair_distance: 7.33480436 displacements: - [ 0.0076144461073706, 0.0000000000000000, 0.0064822997830978 ] - [ -0.0076144461073706, 0.0000000000000000, -0.0064822997830978 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 8729, 8730, 8731 ] - atom: 132 pair_distance: 10.37297980 displacements: - [ 0.0076144461073706, 0.0000000000000000, 0.0064822997830978 ] - [ -0.0076144461073706, 0.0000000000000000, -0.0064822997830978 ] displacement_ids: [ 8732, 8733 ] - atom: 133 pair_distance: 6.24423629 displacements: - [ 0.0076144461073706, 0.0000000000000000, 0.0064822997830978 ] - [ -0.0076144461073706, 0.0000000000000000, -0.0064822997830978 ] displacement_ids: [ 8734, 8735 ] - atom: 134 pair_distance: 9.63274841 displacements: - [ 0.0076144461073706, 0.0000000000000000, 0.0064822997830978 ] - 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