# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/4f53ab68-0559-4dba-aef0-0490d0704aa4/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 Zr3N4 / Pnma (62) / materials id 277](https://mdr.nims.go.jp/datasets/d352da21-6a19-4374-9981-ca881c4fed6a) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 9.662974680000000, 0.000000000000000, 0.000000000000000 ] # a - 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# 6 (N) - [ -3.766123129999999, 0.000000000000000, -0.650150940000000 ] - [ 0.000000000000000, -4.464599928571428, 0.000000000000000 ] - [ -0.777352260000000, 0.000000000000000, -4.299576928571429 ] - # 7 (N) - [ -3.766123129999999, 0.000000000000000, 0.650150940000000 ] - [ 0.000000000000000, -4.464599928571428, 0.000000000000000 ] - [ 0.777352260000000, 0.000000000000000, -4.299576928571429 ] - # 8 (N) - [ -3.766123129999999, 0.000000000000000, 0.650150940000000 ] - [ 0.000000000000000, -4.464599928571428, 0.000000000000000 ] - [ 0.777352260000000, 0.000000000000000, -4.299576928571429 ] - # 9 (N) - [ -3.601378939999999, 0.000000000000000, -0.622366070000000 ] - [ 0.000000000000000, -4.587196538571429, 0.000000000000000 ] - [ -0.228563920000000, 0.000000000000000, -4.138047438571429 ] - # 10 (N) - [ -3.601378939999999, 0.000000000000000, -0.622366070000000 ] - [ 0.000000000000000, -4.587196538571429, 0.000000000000000 ] - [ -0.228563920000000, 0.000000000000000, -4.138047438571429 ] - # 11 (N) - [ -3.601378939999999, 0.000000000000000, 0.622366070000000 ] - [ 0.000000000000000, -4.587196538571429, 0.000000000000000 ] - [ 0.228563920000000, 0.000000000000000, -4.138047438571429 ] - # 12 (N) - [ -3.601378939999999, 0.000000000000000, 0.622366070000000 ] - [ 0.000000000000000, -4.587196538571429, 0.000000000000000 ] - [ 0.228563920000000, 0.000000000000000, -4.138047438571429 ] - # 13 (N) - [ -3.477236929999999, 0.000000000000000, 0.361784530000000 ] - [ 0.000000000000000, -4.329847348571429, 0.000000000000000 ] - [ 0.541205460000000, 0.000000000000000, -4.341444928571430 ] - # 14 (N) - [ -3.477236929999999, 0.000000000000000, 0.361784530000000 ] - [ 0.000000000000000, -4.329847348571429, 0.000000000000000 ] - [ 0.541205460000000, 0.000000000000000, -4.341444928571430 ] - # 15 (N) - [ -3.477236929999999, 0.000000000000000, -0.361784530000000 ] - [ 0.000000000000000, -4.329847348571429, 0.000000000000000 ] - [ -0.541205460000000, 0.000000000000000, -4.341444928571430 ] - # 16 (N) - [ -3.477236929999999, 0.000000000000000, -0.361784530000000 ] - [ 0.000000000000000, -4.329847348571429, 0.000000000000000 ] - [ -0.541205460000000, 0.000000000000000, -4.341444928571430 ] - # 17 (Zr) - [ 4.882276290000001, 0.000000000000000, 0.023056850000000 ] - [ 0.000000000000000, 5.524402021428571, 0.000000000000000 ] - [ 0.745883030000000, 0.000000000000000, 5.965356041428571 ] - # 18 (Zr) - [ 4.882276290000001, 0.000000000000000, 0.023056850000000 ] - [ 0.000000000000000, 5.524402021428571, 0.000000000000000 ] - [ 0.745883030000000, 0.000000000000000, 5.965356041428571 ] - # 19 (Zr) - [ 4.882276290000001, 0.000000000000000, -0.023056850000000 ] - [ 0.000000000000000, 5.524402021428571, 0.000000000000000 ] - [ -0.745883030000000, 0.000000000000000, 5.965356041428571 ] - # 20 (Zr) - [ 4.882276290000001, 0.000000000000000, -0.023056850000000 ] - [ 0.000000000000000, 5.524402021428571, 0.000000000000000 ] - [ -0.745883030000000, 0.000000000000000, 5.965356041428571 ] - # 21 (Zr) - [ 4.681780310000001, 0.000000000000000, 0.163493480000000 ] - [ 0.000000000000000, 4.902652081428571, 0.000000000000000 ] - [ 0.290454270000000, 0.000000000000000, 5.991957891428572 ] - # 22 (Zr) - [ 4.681780310000001, 0.000000000000000, 0.163493480000000 ] - [ 0.000000000000000, 4.902652081428571, 0.000000000000000 ] - [ 0.290454270000000, 0.000000000000000, 5.991957891428572 ] - # 23 (Zr) - [ 4.681780310000001, 0.000000000000000, -0.163493480000000 ] - [ 0.000000000000000, 4.902652081428571, 0.000000000000000 ] - [ -0.290454270000000, 0.000000000000000, 5.991957891428572 ] - # 24 (Zr) - [ 4.681780310000001, 0.000000000000000, -0.163493480000000 ] - [ 0.000000000000000, 4.902652081428571, 0.000000000000000 ] - [ -0.290454270000000, 0.000000000000000, 5.991957891428572 ] - # 25 (Zr) - [ 5.429010740000002, 0.000000000000000, -0.496966920000000 ] - [ 0.000000000000000, 6.735656191428571, 0.000000000000000 ] - [ 0.067224180000000, 0.000000000000000, 4.830349741428571 ] - # 26 (Zr) - [ 5.429010740000002, 0.000000000000000, -0.496966920000000 ] - [ 0.000000000000000, 6.735656191428571, 0.000000000000000 ] - [ 0.067224180000000, 0.000000000000000, 4.830349741428571 ] - # 27 (Zr) - [ 5.429010740000002, 0.000000000000000, 0.496966920000000 ] - [ 0.000000000000000, 6.735656191428571, 0.000000000000000 ] - [ -0.067224180000000, 0.000000000000000, 4.830349741428571 ] - # 28 (Zr) - [ 5.429010740000002, 0.000000000000000, 0.496966920000000 ] - [ 0.000000000000000, 6.735656191428571, 0.000000000000000 ] - [ -0.067224180000000, 0.000000000000000, 4.830349741428571 ] dielectric_constant: - [ 10.292927610000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 11.418989150000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 11.650742660000002 ] 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: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 2 pair_distance: 3.26751738 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: 4 pair_distance: 2.63977692 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: [ 53, 54, 55, 56, 57, 58 ] - atom: 6 pair_distance: 5.32181941 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 7 pair_distance: 6.79535271 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 63, 64, 65, 66 ] - atom: 8 pair_distance: 7.54012522 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: 10 pair_distance: 6.31018446 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: 12 pair_distance: 7.82123824 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 13 pair_distance: 4.36406945 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 14 pair_distance: 5.45176779 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: 16 pair_distance: 5.02205715 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: 18 pair_distance: 6.82454377 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 19 pair_distance: 2.83495706 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 20 pair_distance: 4.32592780 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: 22 pair_distance: 3.76316271 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: 24 pair_distance: 5.95942390 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 119, 120, 121, 122 ] - atom: 25 pair_distance: 4.45666571 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 123, 124, 125, 126 ] - atom: 26 pair_distance: 5.52616857 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: [ 127, 128, 129, 130, 131, 132 ] - atom: 28 pair_distance: 2.94331006 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: [ 133, 134, 135, 136, 137, 138 ] - atom: 30 pair_distance: 5.47872374 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 139, 140, 141, 142 ] - atom: 31 pair_distance: 5.29920594 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 143, 144, 145, 146 ] - atom: 32 pair_distance: 6.22561270 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: [ 147, 148, 149, 150, 151, 152 ] - atom: 34 pair_distance: 5.67435081 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: 36 pair_distance: 7.31789565 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 159, 160, 161, 162 ] - atom: 37 pair_distance: 4.15943610 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: [ 163, 164, 165, 166, 167, 168 ] - atom: 39 pair_distance: 6.21725408 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 169, 170, 171, 172 ] - atom: 40 pair_distance: 2.90288205 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 173, 174, 175, 176 ] - atom: 41 pair_distance: 4.37074296 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: 43 pair_distance: 3.58803435 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: 45 pair_distance: 5.85041282 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 189, 190, 191, 192 ] - atom: 46 pair_distance: 4.91031725 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 193, 194, 195, 196 ] - atom: 47 pair_distance: 5.89812558 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: 49 pair_distance: 4.75041877 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 203, 204, 205, 206 ] - atom: 50 pair_distance: 5.76568715 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: 52 pair_distance: 4.57591144 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: 54 pair_distance: 6.50325343 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 219, 220, 221, 222 ] - atom: 55 pair_distance: 2.05819851 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 223, 224, 225, 226 ] - atom: 56 pair_distance: 3.86171606 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 ] - atom: 58 pair_distance: 4.37145894 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: [ 233, 234, 235, 236, 237, 238 ] - atom: 60 pair_distance: 6.36105282 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 239, 240, 241, 242 ] - atom: 61 pair_distance: 2.15395053 displacements: - [ 0.0070201842839038, 0.0071215877878483, 0.0000000000000000 ] - [ -0.0070201842839038, -0.0071215877878483, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 243, 244, 245, 246 ] - atom: 62 pair_distance: 3.91358822 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: [ 247, 248, 249, 250, 251, 252 ] - atom: 64 pair_distance: 2.09335920 displacements: - 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