# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/06460429-5373-4055-8c94-ede9dc704b14/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 RbZnF3 / P6_3/mmc (194) / materials id 4975](https://mdr.nims.go.jp/datasets/67307006-cefc-48eb-9aac-fd77cfef92b2) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"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: Rb # 98 coordinates: [ 0.666666666666667, 0.333333333333333, 0.595474733660579 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 99 coordinates: [ 0.166666666666666, 0.833333333333333, 0.595474733660579 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 100 coordinates: [ 0.666666666666667, 0.833333333333333, 0.595474733660579 ] mass: 85.467800 reduced_to: 97 - symbol: Rb # 101 coordinates: [ 0.333333333333333, 0.166666666666666, 0.095474733660579 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 102 coordinates: [ 0.833333333333333, 0.166666666666666, 0.095474733660579 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 103 coordinates: [ 0.333333333333333, 0.666666666666667, 0.095474733660579 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 104 coordinates: [ 0.833333333333333, 0.666666666666667, 0.095474733660579 ] mass: 85.467800 reduced_to: 101 - symbol: Rb # 105 coordinates: [ 0.333333333333333, 0.166666666666666, 0.404525266339421 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 106 coordinates: [ 0.833333333333333, 0.166666666666666, 0.404525266339421 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.404525266339421 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 108 coordinates: [ 0.833333333333333, 0.666666666666667, 0.404525266339421 ] mass: 85.467800 reduced_to: 105 - symbol: Rb # 109 coordinates: [ 0.166666666666666, 0.333333333333333, 0.904525266339421 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 110 coordinates: [ 0.666666666666667, 0.333333333333333, 0.904525266339421 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 111 coordinates: [ 0.166666666666666, 0.833333333333333, 0.904525266339421 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 112 coordinates: [ 0.666666666666667, 0.833333333333333, 0.904525266339421 ] mass: 85.467800 reduced_to: 109 - symbol: Rb # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 115 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 116 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 113 - symbol: Rb # 117 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 118 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 119 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 117 - symbol: Rb # 120 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 117nac: born_effective_charge: - # 1 (F) - [ -0.925897899501165, -0.000000000000006, 0.000000000000004 ] - [ 0.000000000000000, -1.498122988498835, 0.371781578303099 ] - [ -0.000000000000000, 0.374699143454760, -1.153910110666666 ] - # 2 (F) - [ -1.355066716249415, 0.247780731877402, 0.321972291469558 ] - [ 0.247780731877395, -1.068954171750585, -0.185890789151549 ] - [ 0.324498977008090, -0.187349571727383, -1.153910110666666 ] - # 3 (F) - [ -1.355066716249420, -0.247780731877396, -0.321972291469561 ] - [ -0.247780731877395, -1.068954171750580, -0.185890789151549 ] - [ -0.324498977008090, -0.187349571727377, -1.153910110666666 ] - # 4 (F) - [ -1.355066716249420, -0.247780731877396, 0.321972291469561 ] - [ -0.247780731877395, -1.068954171750580, 0.185890789151549 ] - [ 0.324498977008090, 0.187349571727377, -1.153910110666666 ] - # 5 (F) - [ -1.355066716249415, 0.247780731877402, 0.321972291469558 ] - [ 0.247780731877395, -1.068954171750585, -0.185890789151549 ] - [ 0.324498977008090, -0.187349571727383, -1.153910110666666 ] - # 6 (F) - [ -0.925897899501165, -0.000000000000006, -0.000000000000004 ] - [ 0.000000000000000, -1.498122988498835, -0.371781578303099 ] - [ 0.000000000000000, -0.374699143454760, -1.153910110666666 ] - # 7 (F) - [ -1.355066716249415, 0.247780731877402, -0.321972291469558 ] - [ 0.247780731877395, -1.068954171750585, 0.185890789151549 ] - [ -0.324498977008090, 0.187349571727383, -1.153910110666666 ] - # 8 (F) - [ -0.925897899501165, -0.000000000000006, -0.000000000000004 ] - [ 0.000000000000000, -1.498122988498835, -0.371781578303099 ] - [ 0.000000000000000, -0.374699143454760, -1.153910110666666 ] - # 9 (F) - [ -1.355066716249420, -0.247780731877396, 0.321972291469561 ] - [ -0.247780731877395, -1.068954171750580, 0.185890789151549 ] - [ 0.324498977008090, 0.187349571727377, -1.153910110666666 ] - # 10 (F) - [ -1.355066716249420, -0.247780731877396, -0.321972291469561 ] - [ -0.247780731877395, -1.068954171750580, -0.185890789151549 ] - [ -0.324498977008090, -0.187349571727377, -1.153910110666666 ] - # 11 (F) - [ -0.925897899501165, -0.000000000000006, 0.000000000000004 ] - [ 0.000000000000000, -1.498122988498835, 0.371781578303099 ] - [ -0.000000000000000, 0.374699143454760, -1.153910110666666 ] - # 12 (F) - [ -1.355066716249415, 0.247780731877402, -0.321972291469558 ] - [ 0.247780731877395, -1.068954171750585, 0.185890789151549 ] - [ -0.324498977008090, 0.187349571727383, -1.153910110666666 ] - # 13 (F) - [ -1.138914792616541, 0.118522086622719, 0.000000000000000 ] - [ 0.118522086622716, -1.002057275383459, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.279058690666667 ] - # 14 (F) - [ -0.933628516766916, -0.000000000000003, 0.000000000000000 ] - [ 0.000000000000000, -1.207343551233084, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.279058690666667 ] - # 15 (F) - [ -1.138914792616543, -0.118522086622717, 0.000000000000000 ] - [ -0.118522086622716, -1.002057275383457, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.279058690666667 ] - # 16 (F) - [ -1.138914792616543, -0.118522086622717, 0.000000000000000 ] - [ -0.118522086622716, -1.002057275383457, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.279058690666667 ] - # 17 (F) - [ -0.933628516766916, -0.000000000000003, 0.000000000000000 ] - [ 0.000000000000000, -1.207343551233084, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.279058690666667 ] - # 18 (F) - [ -1.138914792616541, 0.118522086622719, 0.000000000000000 ] - [ 0.118522086622716, -1.002057275383459, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.279058690666667 ] - # 19 (Zn) - [ 2.134193391000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.134193391000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.363045709333334 ] - # 20 (Zn) - [ 2.134193391000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.134193391000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.363045709333334 ] - # 21 (Zn) - [ 2.134193391000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.134193391000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.363045709333334 ] - # 22 (Zn) - [ 2.134193391000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.134193391000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.363045709333334 ] - # 23 (Zn) - [ 2.398054911000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.398054911000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.332669609333331 ] - # 24 (Zn) - [ 2.398054911000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 2.398054911000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.332669609333331 ] - # 25 (Rb) - [ 1.275298550999999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.275298551000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.240749469333333 ] - # 26 (Rb) - [ 1.275298550999999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.275298551000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.240749469333333 ] - # 27 (Rb) - [ 1.275298550999999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.275298551000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.240749469333333 ] - # 28 (Rb) - [ 1.275298550999999, 0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.275298551000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.240749469333333 ] - # 29 (Rb) - [ 1.266481971000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.266481971000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.220376769333333 ] - # 30 (Rb) - [ 1.266481971000000, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 1.266481971000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.220376769333333 ] dielectric_constant: - [ 2.451498649999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.451498649999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.476696259999999 ] unit_conversion_factor: 14.399652displacement_pairs:- atom: 1 displacement: [ -0.0050000000000000, 0.0086602540378444, 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 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 25, 26, 27, 28, 29, 30 ] - atom: 2 pair_distance: 5.90800267 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 31, 32, 33, 34, 35, 36 ] - atom: 3 pair_distance: 5.90800267 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40, 41, 42 ] - atom: 4 pair_distance: 5.90800267 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46, 47, 48 ] - atom: 5 pair_distance: 2.97431846 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52, 53, 54 ] - atom: 6 pair_distance: 5.11652073 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 55, 56, 57, 58, 59, 60 ] - atom: 7 pair_distance: 2.93368420 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64, 65, 66 ] - atom: 8 pair_distance: 5.11652073 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 67, 68, 69, 70, 71, 72 ] - atom: 9 pair_distance: 2.97431846 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 73, 74, 75, 76, 77, 78 ] - atom: 10 pair_distance: 5.11652073 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82, 83, 84 ] - atom: 11 pair_distance: 5.11652073 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 85, 86, 87, 88, 89, 90 ] - atom: 12 pair_distance: 2.93368420 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 91, 92, 93, 94, 95, 96 ] - atom: 13 pair_distance: 7.42629649 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 97, 98, 99, 100, 101, 102 ] - atom: 14 pair_distance: 8.52772894 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106, 107, 108 ] - atom: 15 pair_distance: 8.52772894 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 16 pair_distance: 9.48969836 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 115, 116, 117, 118, 119, 120 ] - atom: 17 pair_distance: 5.07831537 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 121, 122, 123, 124, 125, 126 ] - atom: 18 pair_distance: 2.86653198 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 127, 128, 129, 130, 131, 132 ] - atom: 19 pair_distance: 5.07831537 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 20 pair_distance: 6.56669636 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142, 143, 144 ] - atom: 21 pair_distance: 7.99977811 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148, 149, 150 ] - atom: 22 pair_distance: 7.99977811 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - 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