# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/2319f98d-bb87-4b04-9cbf-30a4f8d6b17d/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 RbPb2Br5 / I4/mcm (140) / materials id 23043](https://mdr.nims.go.jp/datasets/1f7f5774-6f58-4c2d-82ae-59620021e0e6) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mcm" number: 140 Hall_symbol: "-I 4 2c"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Pb # 98 coordinates: [ 0.580772922817538, 0.169227077182462, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 99 coordinates: [ 0.080772922817538, 0.669227077182462, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 100 coordinates: [ 0.580772922817538, 0.669227077182462, 0.000000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 101 coordinates: [ 0.330772922817538, 0.080772922817538, 0.000000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 102 coordinates: [ 0.830772922817538, 0.080772922817538, 0.000000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 103 coordinates: [ 0.330772922817538, 0.580772922817538, 0.000000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 104 coordinates: [ 0.830772922817538, 0.580772922817538, 0.000000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 105 coordinates: [ 0.419227077182462, 0.330772922817538, 0.000000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 106 coordinates: [ 0.919227077182462, 0.330772922817538, 0.000000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 107 coordinates: [ 0.419227077182462, 0.830772922817538, 0.000000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 108 coordinates: [ 0.919227077182462, 0.830772922817538, 0.000000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 109 coordinates: [ 0.169227077182462, 0.419227077182462, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 110 coordinates: [ 0.669227077182462, 0.419227077182462, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 111 coordinates: [ 0.169227077182462, 0.919227077182462, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 112 coordinates: [ 0.669227077182462, 0.919227077182462, 0.000000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 113 coordinates: [ 0.330772922817538, 0.419227077182462, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 114 coordinates: [ 0.830772922817538, 0.419227077182462, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 115 coordinates: [ 0.330772922817538, 0.919227077182462, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 116 coordinates: [ 0.830772922817538, 0.919227077182462, 0.500000000000000 ] mass: 207.200000 reduced_to: 97 - symbol: Pb # 117 coordinates: [ 0.080772922817538, 0.330772922817538, 0.500000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 118 coordinates: [ 0.580772922817538, 0.330772922817538, 0.500000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 119 coordinates: [ 0.080772922817538, 0.830772922817538, 0.500000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 120 coordinates: [ 0.580772922817538, 0.830772922817538, 0.500000000000000 ] mass: 207.200000 reduced_to: 101 - symbol: Pb # 121 coordinates: [ 0.169227077182462, 0.080772922817538, 0.500000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 122 coordinates: [ 0.669227077182462, 0.080772922817538, 0.500000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 123 coordinates: [ 0.169227077182462, 0.580772922817538, 0.500000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 124 coordinates: [ 0.669227077182462, 0.580772922817538, 0.500000000000000 ] mass: 207.200000 reduced_to: 105 - symbol: Pb # 125 coordinates: [ 0.419227077182462, 0.169227077182462, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 126 coordinates: [ 0.919227077182462, 0.169227077182462, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 127 coordinates: [ 0.419227077182462, 0.669227077182462, 0.500000000000000 ] mass: 207.200000 reduced_to: 109 - symbol: Pb # 128 coordinates: [ 0.919227077182462, 0.669227077182462, 0.500000000000000 ] mass: 207.200000 reduced_to: 109nac: born_effective_charge: - # 1 (Br) - [ -1.735925821250001, -0.210980580000000, -0.098969180000000 ] - [ -0.210980580000000, -1.735925821250001, -0.098969180000000 ] - [ 0.002221790000000, 0.002221790000000, -1.299718791250000 ] - # 2 (Br) - [ -1.735925821250001, -0.210980580000000, 0.098969180000000 ] - [ -0.210980580000000, -1.735925821250001, 0.098969180000000 ] - [ -0.002221790000000, -0.002221790000000, -1.299718791250000 ] - # 3 (Br) - [ -2.630543871250000, -0.165314640000000, 0.000000000000000 ] - [ 0.165314640000000, -2.630543871250000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.524308481250000 ] - # 4 (Br) - [ -2.630543871250000, 0.165314640000000, 0.000000000000000 ] - [ -0.165314640000000, -2.630543871250000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.524308481250000 ] - # 5 (Br) - [ -1.735925821250001, -0.210980580000000, -0.098969180000000 ] - [ -0.210980580000000, -1.735925821250001, -0.098969180000000 ] - [ 0.002221790000000, 0.002221790000000, -1.299718791250000 ] - # 6 (Br) - [ -1.735925821250001, 0.210980580000000, -0.098969180000000 ] - [ 0.210980580000000, -1.735925821250001, 0.098969180000000 ] - [ 0.002221790000000, -0.002221790000000, -1.299718791250000 ] - # 7 (Br) - [ -1.735925821250001, 0.210980580000000, 0.098969180000000 ] - [ 0.210980580000000, -1.735925821250001, -0.098969180000000 ] - [ -0.002221790000000, 0.002221790000000, -1.299718791250000 ] - # 8 (Br) - [ -1.735925821250001, 0.210980580000000, -0.098969180000000 ] - [ 0.210980580000000, -1.735925821250001, 0.098969180000000 ] - [ 0.002221790000000, -0.002221790000000, -1.299718791250000 ] - # 9 (Br) - [ -1.735925821250001, -0.210980580000000, 0.098969180000000 ] - [ -0.210980580000000, -1.735925821250001, 0.098969180000000 ] - [ -0.002221790000000, -0.002221790000000, -1.299718791250000 ] - # 10 (Br) - [ -1.735925821250001, 0.210980580000000, 0.098969180000000 ] - [ 0.210980580000000, -1.735925821250001, -0.098969180000000 ] - [ -0.002221790000000, 0.002221790000000, -1.299718791250000 ] - # 11 (Rb) - [ 1.267565498749999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.267565498749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.697918328750000 ] - # 12 (Rb) - [ 1.267565498749999, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.267565498749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.697918328750000 ] - # 13 (Pb) - [ 4.153340828749999, -0.079375690000000, 0.000000000000000 ] - [ -0.079375690000000, 4.153340828749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.012632658750001 ] - # 14 (Pb) - [ 4.153340828749999, 0.079375690000000, 0.000000000000000 ] - [ 0.079375690000000, 4.153340828749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.012632658750001 ] - # 15 (Pb) - [ 4.153340828749999, -0.079375690000000, 0.000000000000000 ] - [ -0.079375690000000, 4.153340828749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.012632658750001 ] - # 16 (Pb) - [ 4.153340828749999, 0.079375690000000, 0.000000000000000 ] - [ 0.079375690000000, 4.153340828749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.012632658750001 ] dielectric_constant: - [ 5.495347950000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.495347950000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.034787889999999 ] 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: [ 17, 18, 19, 20, 21, 22 ] - atom: 2 pair_distance: 8.32319515 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: 3 pair_distance: 8.32319515 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: 4 pair_distance: 11.77077546 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: 5 pair_distance: 6.79018934 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: 6 pair_distance: 6.79018934 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: 7 pair_distance: 6.79018934 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: [ 89, 90, 91, 92, 93, 94 ] - atom: 14 pair_distance: 5.91761674 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: [ 95, 96, 97, 98, 99, 100 ] - atom: 15 pair_distance: 7.86158687 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: [ 101, 102, 103, 104, 105, 106 ] - atom: 16 pair_distance: 9.11313101 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: [ 107, 108, 109, 110, 111, 112 ] - atom: 17 pair_distance: 4.08013981 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: [ 113, 114, 115, 116, 117, 118 ] - atom: 18 pair_distance: 7.69004279 displacements: - 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[ -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: [ 131, 132, 133, 134, 135, 136 ] - atom: 21 pair_distance: 6.69106017 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: [ 137, 138, 139, 140, 141, 142 ] - atom: 22 pair_distance: 4.24074592 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 155, 156, 157, 158, 159, 160 ] - atom: 25 pair_distance: 4.24074592 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: [ 161, 162, 163, 164, 165, 166 ] - atom: 26 pair_distance: 9.34127954 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: [ 167, 168, 169, 170, 171, 172 ] - atom: 27 pair_distance: 6.69106017 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: [ 173, 174, 175, 176, 177, 178 ] - atom: 28 pair_distance: 10.67922580 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: [ 179, 180, 181, 182, 183, 184 ] - atom: 29 pair_distance: 4.46186324 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: [ 185, 186, 187, 188, 189, 190 ] - atom: 30 pair_distance: 4.46186324 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: [ 191, 192, 193, 194, 195, 196 ] - atom: 31 pair_distance: 7.89920508 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: [ 197, 198, 199, 200, 201, 202 ] - atom: 32 pair_distance: 7.89920508 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: [ 203, 204, 205, 206, 207, 208 ] - atom: 33 pair_distance: 6.31002750 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: [ 209, 210, 211, 212, 213, 214 ] - atom: 34 pair_distance: 3.60972117 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: [ 215, 216, 217, 218, 219, 220 ] - atom: 35 pair_distance: 8.16105430 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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