# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/091618da-5ed0-44b1-b8cb-f92f9954a35f/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 KSn2Br5 / I4/mcm (140) / materials id 23541](https://mdr.nims.go.jp/datasets/827afeff-78a8-4e50-afff-0f26c7d7e958) ## 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: Sn # 116 coordinates: [ 0.832866906178829, 0.582866906178829, 0.500000000000000 ] mass: 118.710000 reduced_to: 97 - symbol: Sn # 117 coordinates: [ 0.167133093821171, 0.417133093821171, 0.500000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 118 coordinates: [ 0.667133093821171, 0.417133093821171, 0.500000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 119 coordinates: [ 0.167133093821171, 0.917133093821171, 0.500000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 120 coordinates: [ 0.667133093821171, 0.917133093821171, 0.500000000000000 ] mass: 118.710000 reduced_to: 101 - symbol: Sn # 121 coordinates: [ 0.082866906178829, 0.167133093821171, 0.500000000000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 122 coordinates: [ 0.582866906178829, 0.167133093821171, 0.500000000000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 123 coordinates: [ 0.082866906178829, 0.667133093821171, 0.500000000000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 124 coordinates: [ 0.582866906178829, 0.667133093821171, 0.500000000000000 ] mass: 118.710000 reduced_to: 105 - symbol: Sn # 125 coordinates: [ 0.417133093821171, 0.332866906178829, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 126 coordinates: [ 0.917133093821171, 0.332866906178829, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 127 coordinates: [ 0.417133093821171, 0.832866906178829, 0.500000000000000 ] mass: 118.710000 reduced_to: 109 - symbol: Sn # 128 coordinates: [ 0.917133093821171, 0.832866906178829, 0.500000000000000 ] mass: 118.710000 reduced_to: 109nac: born_effective_charge: - # 1 (K) - [ 1.274609811250001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.274609811250001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.718267308750001 ] - # 2 (K) - [ 1.274609811250001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.274609811250001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.718267308750001 ] - # 3 (Br) - [ -1.766464308750000, -0.266142310000000, 0.200731360000000 ] - [ -0.266142310000000, -1.766464308750000, 0.200731360000000 ] - [ 0.075748170000000, 0.075748170000000, -1.352984411250000 ] - # 4 (Br) - [ -1.766464308750000, -0.266142310000000, 0.200731360000000 ] - [ -0.266142310000000, -1.766464308750000, 0.200731360000000 ] - [ 0.075748170000000, 0.075748170000000, -1.352984411250000 ] - # 5 (Br) - [ -1.766464308750000, -0.266142310000000, -0.200731360000000 ] - [ -0.266142310000000, -1.766464308750000, -0.200731360000000 ] - [ -0.075748170000000, -0.075748170000000, -1.352984411250000 ] - # 6 (Br) - [ -1.766464308750000, -0.266142310000000, -0.200731360000000 ] - [ -0.266142310000000, -1.766464308750000, -0.200731360000000 ] - [ -0.075748170000000, -0.075748170000000, -1.352984411250000 ] - # 7 (Br) - [ -2.999515818749999, 0.283820240000000, 0.000000000000000 ] - [ -0.283820240000000, -2.999515818749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.443609881250000 ] - # 8 (Br) - [ -2.999515818749999, -0.283820240000000, 0.000000000000000 ] - [ 0.283820240000000, -2.999515818749999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.443609881250000 ] - # 9 (Br) - [ -1.766464308750000, 0.266142310000000, 0.200731360000000 ] - [ 0.266142310000000, -1.766464308750000, -0.200731360000000 ] - [ 0.075748170000000, -0.075748170000000, -1.352984411250000 ] - # 10 (Br) - [ -1.766464308750000, 0.266142310000000, 0.200731360000000 ] - [ 0.266142310000000, -1.766464308750000, -0.200731360000000 ] - [ 0.075748170000000, -0.075748170000000, -1.352984411250000 ] - # 11 (Br) - [ -1.766464308750000, 0.266142310000000, -0.200731360000000 ] - [ 0.266142310000000, -1.766464308750000, 0.200731360000000 ] - [ -0.075748170000000, 0.075748170000000, -1.352984411250000 ] - # 12 (Br) - [ -1.766464308750000, 0.266142310000000, -0.200731360000000 ] - [ 0.266142310000000, -1.766464308750000, 0.200731360000000 ] - [ -0.075748170000000, 0.075748170000000, -1.352984411250000 ] - # 13 (Sn) - [ 4.395381621249999, -0.099467610000000, 0.000000000000000 ] - [ -0.099467610000000, 4.395381621249999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.068640108749999 ] - # 14 (Sn) - [ 4.395381621249999, -0.099467610000000, 0.000000000000000 ] - [ -0.099467610000000, 4.395381621249999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.068640108749999 ] - # 15 (Sn) - [ 4.395381621249999, 0.099467610000000, 0.000000000000000 ] - [ 0.099467610000000, 4.395381621249999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.068640108749999 ] - # 16 (Sn) - [ 4.395381621249999, 0.099467610000000, 0.000000000000000 ] - [ 0.099467610000000, 4.395381621249999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.068640108749999 ] dielectric_constant: - [ 6.105408119999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.105408119999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.275137380000002 ] 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: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 17, 18, 19 ] - atom: 2 pair_distance: 8.15766921 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 20, 21, 22 ] - atom: 3 pair_distance: 8.15766921 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 23, 24, 25 ] - atom: 4 pair_distance: 11.53668643 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 26, 27, 28 ] - atom: 5 pair_distance: 5.76834322 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: 6 pair_distance: 5.76834322 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: 9 pair_distance: 9.24497606 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: 10 pair_distance: 9.24497606 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: 13 pair_distance: 7.22466600 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 53, 54, 55 ] - atom: 14 pair_distance: 10.89694296 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 56, 57, 58 ] - atom: 15 pair_distance: 10.89694296 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 59, 60, 61 ] - atom: 16 pair_distance: 13.61216121 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 62, 63, 64 ] - atom: 17 pair_distance: 5.77694487 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: 18 pair_distance: 3.48043424 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: 19 pair_distance: 8.86910308 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: [ 89, 90, 91, 92, 93, 94 ] - atom: 22 pair_distance: 3.48043424 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: 23 pair_distance: 8.86910308 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 125, 126, 127, 128, 129, 130 ] - atom: 28 pair_distance: 5.77694487 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: [ 131, 132, 133, 134, 135, 136 ] - atom: 29 pair_distance: 5.77694487 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: 30 pair_distance: 8.86910308 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: [ 143, 144, 145, 146, 147, 148 ] - atom: 31 pair_distance: 3.48043424 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: [ 149, 150, 151, 152, 153, 154 ] - atom: 32 pair_distance: 7.57636588 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: [ 155, 156, 157, 158, 159, 160 ] - atom: 33 pair_distance: 3.61233300 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: 34 pair_distance: 8.92168799 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: 35 pair_distance: 8.92168799 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: 36 pair_distance: 12.08900673 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: 37 pair_distance: 6.80608060 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: 38 pair_distance: 6.80608060 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: 39 pair_distance: 6.80608060 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: 40 pair_distance: 6.80608060 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: 57 pair_distance: 7.86003222 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: 58 pair_distance: 10.34736700 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 ] - 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