# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/4685264d-aff8-4381-b1fd-a8917d63ff09/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 Cd3SiO5 / P4/nmm (129) / materials id 13820](https://mdr.nims.go.jp/datasets/e51b28d5-b398-402f-9777-0c44944026e3) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4/nmm" number: 129 Hall_symbol: "P 4ab 2ab -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, 2 ]primitive_cell: lattice: - 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symbol: Cd # 128 coordinates: [ 0.625000000000000, 0.875000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 121 - symbol: Cd # 129 coordinates: [ 0.375000000000000, 0.125000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 130 coordinates: [ 0.875000000000000, 0.125000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 131 coordinates: [ 0.375000000000000, 0.625000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 132 coordinates: [ 0.875000000000000, 0.625000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 133 coordinates: [ 0.375000000000000, 0.125000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 134 coordinates: [ 0.875000000000000, 0.125000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 135 coordinates: [ 0.375000000000000, 0.625000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 136 coordinates: [ 0.875000000000000, 0.625000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 129 - symbol: Cd # 137 coordinates: [ 0.375000000000000, 0.375000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 138 coordinates: [ 0.875000000000000, 0.375000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 139 coordinates: [ 0.375000000000000, 0.875000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 140 coordinates: [ 0.875000000000000, 0.875000000000000, 0.250000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 141 coordinates: [ 0.375000000000000, 0.375000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 142 coordinates: [ 0.875000000000000, 0.375000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 143 coordinates: [ 0.375000000000000, 0.875000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 137 - symbol: Cd # 144 coordinates: [ 0.875000000000000, 0.875000000000000, 0.750000000000000 ] mass: 112.411000 reduced_to: 137nac: born_effective_charge: - # 1 (O) - [ -2.167454158888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.167454158888888, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.995010860000001 ] - # 2 (O) - [ -2.167454158888888, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.167454158888888, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.995010860000001 ] - # 3 (O) - [ -2.364324128888889, 0.000000000000000, -0.557822000000000 ] - [ 0.000000000000000, -1.695819258888889, 0.000000000000000 ] - [ -0.538027670000000, 0.000000000000000, -2.122128560000001 ] - # 4 (O) - [ -2.364324128888889, 0.000000000000000, 0.557822000000000 ] - [ 0.000000000000000, -1.695819258888889, 0.000000000000000 ] - [ 0.538027670000000, 0.000000000000000, -2.122128560000001 ] - # 5 (O) - [ -1.695819258888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.364324128888889, 0.557822000000000 ] - [ 0.000000000000000, 0.538027670000000, -2.122128560000001 ] - # 6 (O) - [ -1.695819258888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.364324128888889, -0.557822000000000 ] - [ 0.000000000000000, -0.538027670000000, -2.122128560000001 ] - # 7 (O) - [ -1.695819258888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.364324128888889, 0.557822000000000 ] - [ 0.000000000000000, 0.538027670000000, -2.122128560000001 ] - # 8 (O) - [ -2.364324128888889, 0.000000000000000, -0.557822000000000 ] - [ 0.000000000000000, -1.695819258888889, 0.000000000000000 ] - [ -0.538027670000000, 0.000000000000000, -2.122128560000001 ] - # 9 (O) - [ -1.695819258888889, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.364324128888889, -0.557822000000000 ] - [ 0.000000000000000, -0.538027670000000, -2.122128560000001 ] - # 10 (O) - [ -2.364324128888889, 0.000000000000000, 0.557822000000000 ] - [ 0.000000000000000, -1.695819258888889, 0.000000000000000 ] - [ 0.538027670000000, 0.000000000000000, -2.122128560000001 ] - # 11 (Si) - [ 3.018130641111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.018130641111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.414980990000001 ] - # 12 (Si) - [ 3.018130641111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.018130641111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.414980990000001 ] - # 13 (Cd) - [ 2.177753331111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.177753331111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.524702150000000 ] - # 14 (Cd) - [ 2.177753331111111, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.177753331111111, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.524702150000000 ] - # 15 (Cd) - [ 2.545928481111111, -0.299991610000000, -0.114586090000000 ] - [ -0.299991610000000, 2.545928481111111, 0.114586090000000 ] - [ -0.057626800000000, 0.057626800000000, 2.271920980000000 ] - # 16 (Cd) - [ 2.545928481111111, 0.299991610000000, -0.114586090000000 ] - [ 0.299991610000000, 2.545928481111111, -0.114586090000000 ] - [ -0.057626800000000, -0.057626800000000, 2.271920980000000 ] - # 17 (Cd) - [ 2.545928481111111, 0.299991610000000, 0.114586090000000 ] - [ 0.299991610000000, 2.545928481111111, 0.114586090000000 ] - [ 0.057626800000000, 0.057626800000000, 2.271920980000000 ] - # 18 (Cd) - [ 2.545928481111111, -0.299991610000000, 0.114586090000000 ] - [ -0.299991610000000, 2.545928481111111, -0.114586090000000 ] - [ 0.057626800000000, -0.057626800000000, 2.271920980000000 ] dielectric_constant: - [ 4.643096850000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.643096850000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.578283960000000 ] 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 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 23, 24, 25, 26 ] - atom: 2 pair_distance: 6.81614022 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 27, 28, 29, 30 ] - atom: 3 pair_distance: 6.81614022 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34 ] - atom: 4 pair_distance: 9.63947794 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 35, 36, 37, 38 ] - atom: 5 pair_distance: 5.02025130 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 39, 40, 41, 42 ] - atom: 6 pair_distance: 8.46538189 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 7 pair_distance: 8.46538189 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 8 pair_distance: 10.86841562 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 9 pair_distance: 4.93330677 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 10 pair_distance: 4.93330677 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 13 pair_distance: 6.24286815 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 14 pair_distance: 6.24286815 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: [ 73, 74, 75, 76, 77, 78 ] - atom: 17 pair_distance: 2.92776252 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 18 pair_distance: 5.12721955 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 19 pair_distance: 7.41832601 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 20 pair_distance: 8.52925247 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 91, 92, 93, 94 ] - atom: 21 pair_distance: 3.65779530 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 22 pair_distance: 5.57638353 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 23 pair_distance: 7.73558233 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 24 pair_distance: 8.80657827 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 25 pair_distance: 5.12721955 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 26 pair_distance: 2.92776252 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 115, 116, 117, 118 ] - atom: 27 pair_distance: 8.52925247 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 119, 120, 121, 122 ] - atom: 28 pair_distance: 7.41832601 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 123, 124, 125, 126 ] - atom: 29 pair_distance: 5.57638353 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 127, 128, 129, 130 ] - atom: 30 pair_distance: 3.65779530 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 131, 132, 133, 134 ] - atom: 31 pair_distance: 8.80657827 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 135, 136, 137, 138 ] - atom: 32 pair_distance: 7.73558233 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142 ] - atom: 33 pair_distance: 2.92776252 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: 34 pair_distance: 7.41832601 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: 35 pair_distance: 5.12721955 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: 36 pair_distance: 8.52925247 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: 37 pair_distance: 3.65779530 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: 38 pair_distance: 7.73558233 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: 39 pair_distance: 5.57638353 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: 40 pair_distance: 8.80657827 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: 49 pair_distance: 3.77651651 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: 50 pair_distance: 3.77651651 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: 51 pair_distance: 6.55783940 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: 52 pair_distance: 6.55783940 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: 53 pair_distance: 5.44396786 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: 54 pair_distance: 5.44396786 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: [ 221, 222, 223, 224, 225, 226 ] - atom: 55 pair_distance: 7.64067842 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: [ 227, 228, 229, 230, 231, 232 ] - 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[ 5842, 3539 ] - [ 6094, 3540 ] - [ 4923, 4183 ] - [ 5395, 4184 ] - [ 5843, 4187 ] - [ 6095, 4188 ] - [ 4924, 4655 ] - [ 5396, 4656 ] - [ 5844, 4659 ] - [ 6096, 4660 ] - [ 7277, 4241 ] - [ 7417, 4242 ] - [ 7278, 4713 ] - [ 7418, 4714 ] - [ 7631, 1623 ] - [ 8495, 1624 ] - [ 9319, 1627 ] - [ 9775, 1628 ] - [ 7632, 2095 ] - [ 8496, 2096 ] - [ 9320, 2099 ] - [ 9776, 2100 ] - [ 7633, 2863 ] - [ 8497, 2864 ] - [ 9321, 2867 ] - [ 9777, 2868 ] - [ 7634, 3727 ] - [ 8498, 3728 ] - [ 9322, 3731 ] - [ 9778, 3732 ] - [ 7635, 4295 ] - [ 8499, 4296 ] - [ 9323, 4299 ] - [ 9779, 4300 ] - [ 7636, 4767 ] - [ 8500, 4768 ] - [ 9324, 4771 ] - [ 9780, 4772 ] - [ 6575, 5183 ] - [ 7047, 5184 ] - [ 6576, 5655 ] - [ 7048, 5656 ] - [ 7333, 5981 ] - [ 7473, 5982 ] - [ 7334, 6233 ] - [ 7474, 6234 ] - [ 8015, 5239 ] - [ 8879, 5240 ] - [ 9511, 5243 ] - [ 9967, 5244 ] - [ 8016, 5711 ] - [ 8880, 5712 ] - [ 9512, 5715 ] - [ 9968, 5716 ] - [ 8019, 6011 ] - [ 8883, 6012 ] - [ 9515, 6015 ] - [ 9971, 6016 ] - [ 8020, 6263 ] - [ 8884, 6264 ] - [ 9516, 6267 ] - [ 9972, 6268 ] - [ 8111, 6687 ] - [ 8975, 6688 ] - [ 9559, 6691 ] - [ 10015, 6692 ] - [ 8112, 7159 ] - [ 8976, 7160 ] - [ 9560, 7163 ] - [ 10016, 7164 ] - [ 8115, 7367 ] - [ 8979, 7368 ] - [ 9561, 7369 ] - [ 10017, 7370 ] - [ 8116, 7507 ] - [ 8980, 7508 ] - [ 9562, 7509 ] - [ 10018, 7510 ] - [ 3154, 0 ] - [ 2290, 0 ] - [ 3153, 0 ] - [ 2289, 0 ] - [ 4450, 0 ] - [ 3978, 0 ] - [ 4449, 0 ] - [ 3977, 0 ] - [ 9072, 0 ] - [ 8208, 0 ] - [ 10072, 0 ] - [ 9616, 0 ] - [ 9071, 0 ] - [ 8207, 0 ] - [ 10071, 0 ] - [ 9615, 0 ] - [ 9076, 0 ] - [ 8212, 0 ] - [ 10074, 0 ] - [ 9618, 0 ] - [ 9075, 0 ] - [ 8211, 0 ] - [ 10073, 0 ] - [ 9617, 0 ]