# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d605eae1-2191-4688-a1c9-94ba6007305c/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 Mg3B(HO2)3 / P6_3/m (176) / materials id 554719](https://mdr.nims.go.jp/datasets/8312af1b-5193-4fb0-b20d-05647704b17c) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/m" number: 176 Hall_symbol: "-P 6c"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, 1, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - 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symbol: Mg # 6 coordinates: [ 0.967425380841101, 0.624533513725202, 0.916666666666667 ] mass: 24.305000 reduced_to: 4 - symbol: Mg # 7 coordinates: [ 0.032574619158899, 0.375466486274798, 0.083333333333333 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 8 coordinates: [ 0.032574619158899, 0.375466486274798, 0.416666666666667 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 9 coordinates: [ 0.032574619158899, 0.375466486274798, 0.750000000000000 ] mass: 24.305000 reduced_to: 7 - symbol: Mg # 10 coordinates: [ 0.657108132884100, 0.032574619158899, 0.250000000000000 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 11 coordinates: [ 0.657108132884100, 0.032574619158899, 0.583333333333333 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 12 coordinates: [ 0.657108132884100, 0.032574619158899, 0.916666666666667 ] mass: 24.305000 reduced_to: 10 - symbol: Mg # 13 coordinates: [ 0.375466486274798, 0.342891867115900, 0.250000000000000 ] mass: 24.305000 reduced_to: 13 - symbol: Mg # 14 coordinates: [ 0.375466486274798, 0.342891867115900, 0.583333333333333 ] mass: 24.305000 reduced_to: 13 - 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symbol: O # 60 coordinates: [ 0.398407248294124, 0.843397514076380, 0.916666666666667 ] mass: 15.999400 reduced_to: 58 - symbol: O # 61 coordinates: [ 0.915485531185568, 0.204602703964725, 0.250000000000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.915485531185568, 0.204602703964725, 0.583333333333333 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.915485531185568, 0.204602703964725, 0.916666666666667 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.601592751705876, 0.156602485923620, 0.083333333333333 ] mass: 15.999400 reduced_to: 64 - symbol: O # 65 coordinates: [ 0.601592751705876, 0.156602485923620, 0.416666666666667 ] mass: 15.999400 reduced_to: 64 - symbol: O # 66 coordinates: [ 0.601592751705876, 0.156602485923620, 0.750000000000000 ] mass: 15.999400 reduced_to: 64 - symbol: O # 67 coordinates: [ 0.289117172779157, 0.084514468814432, 0.250000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.289117172779157, 0.084514468814432, 0.583333333333333 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.289117172779157, 0.084514468814432, 0.916666666666667 ] mass: 15.999400 reduced_to: 67 - symbol: O # 70 coordinates: [ 0.204602703964725, 0.289117172779157, 0.083333333333333 ] mass: 15.999400 reduced_to: 70 - symbol: O # 71 coordinates: [ 0.204602703964725, 0.289117172779157, 0.416666666666667 ] mass: 15.999400 reduced_to: 70 - symbol: O # 72 coordinates: [ 0.204602703964725, 0.289117172779157, 0.750000000000000 ] mass: 15.999400 reduced_to: 70 - symbol: O # 73 coordinates: [ 0.843397514076380, 0.444990265782257, 0.083333333333333 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.843397514076380, 0.444990265782257, 0.416666666666667 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.843397514076380, 0.444990265782257, 0.750000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.084514468814432, 0.795397296035275, 0.083333333333333 ] mass: 15.999400 reduced_to: 76 - symbol: O # 77 coordinates: [ 0.084514468814432, 0.795397296035275, 0.416666666666667 ] mass: 15.999400 reduced_to: 76 - symbol: O # 78 coordinates: [ 0.084514468814432, 0.795397296035275, 0.750000000000000 ] mass: 15.999400 reduced_to: 76nac: born_effective_charge: - # 1 (Mg) - [ 2.030954349252614, -0.002206905041364, 0.000000000000000 ] - [ -0.029059917605467, 2.085748538952513, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.064174618461538 ] - # 2 (Mg) - [ 2.058511060173650, 0.044969792073706, 0.000000000000000 ] - [ 0.018116779509604, 2.058191828031478, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.064174618461538 ] - # 3 (Mg) - [ 2.058511060173650, 0.044969792073706, 0.000000000000000 ] - [ 0.018116779509604, 2.058191828031478, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.064174618461538 ] - # 4 (Mg) - [ 2.030954349252614, -0.002206905041364, 0.000000000000000 ] - [ -0.029059917605467, 2.085748538952513, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.064174618461538 ] - # 5 (Mg) - [ 2.085588922881427, -0.002483368186189, 0.000000000000000 ] - [ -0.029336380750292, 2.031113965323700, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.064174618461538 ] - # 6 (Mg) - [ 2.085588922881427, -0.002483368186189, 0.000000000000000 ] - [ -0.029336380750292, 2.031113965323700, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.064174618461538 ] - # 7 (B) - [ 2.651902930769230, 0.012850109615384, 0.000000000000000 ] - [ -0.012850109615385, 2.651902930769230, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.676517178461539 ] - # 8 (B) - [ 2.651902930769230, 0.012850109615384, 0.000000000000000 ] - [ -0.012850109615385, 2.651902930769230, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.676517178461539 ] - # 9 (H) - [ 0.173070021321272, -0.097673896843176, 0.000000000000000 ] - [ -0.076808802740613, 0.533940360217189, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516347478461539 ] - # 10 (H) - [ 0.368169550312985, 0.189449568322746, 0.000000000000000 ] - [ 0.210314662425313, 0.338840831225476, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516347478461539 ] - # 11 (H) - [ 0.368169550312985, 0.189449568322746, 0.000000000000000 ] - [ 0.210314662425313, 0.338840831225476, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516347478461539 ] - # 12 (H) - [ 0.519276000673435, -0.123073312633416, 0.000000000000000 ] - [ -0.102208218530853, 0.187734380865027, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516347478461539 ] - # 13 (H) - [ 0.519276000673435, -0.123073312633416, 0.000000000000000 ] - [ -0.102208218530853, 0.187734380865027, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516347478461539 ] - # 14 (H) - [ 0.173070021321272, -0.097673896843176, 0.000000000000000 ] - [ -0.076808802740613, 0.533940360217189, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.516347478461539 ] - # 15 (O) - [ -2.047612021976417, -0.544663009909116, 0.000000000000000 ] - [ -0.536074939139893, -1.849553249818455, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.266224421538461 ] - # 16 (O) - [ -2.367041202213112, 0.351652415943209, 0.000000000000000 ] - [ 0.360240486712445, -1.530124069581759, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.266224421538461 ] - # 17 (O) - [ -1.564734086120040, 0.005508336397788, 0.000000000000000 ] - [ 0.011474923833686, -1.129749199008165, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.539803401538461 ] - # 18 (O) - [ -1.231141453386365, 0.181124872474776, 0.000000000000000 ] - [ 0.187091459910677, -1.463341831741841, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.539803401538461 ] - # 19 (O) - [ -2.367041202213112, 0.351652415943209, 0.000000000000000 ] - [ 0.360240486712445, -1.530124069581759, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.266224421538461 ] - # 20 (O) - [ -1.431094683502778, 0.180128487812061, 0.000000000000000 ] - [ 0.188716558581294, -2.466070588292093, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.266224421538461 ] - # 21 (O) - [ -1.245849388185903, -0.195583090026411, 0.000000000000000 ] - [ -0.189616502590516, -1.448633896942302, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.539803401538461 ] - # 22 (O) - [ -1.431094683502778, 0.180128487812061, 0.000000000000000 ] - [ 0.188716558581294, -2.466070588292093, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.266224421538461 ] - # 23 (O) - [ -1.231141453386365, 0.181124872474776, 0.000000000000000 ] - [ 0.187091459910677, -1.463341831741841, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.539803401538461 ] - # 24 (O) - [ -1.564734086120040, 0.005508336397788, 0.000000000000000 ] - [ 0.011474923833686, -1.129749199008165, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.539803401538461 ] - # 25 (O) - [ -2.047612021976417, -0.544663009909116, 0.000000000000000 ] - [ -0.536074939139893, -1.849553249818455, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.266224421538461 ] - # 26 (O) - [ -1.245849388185903, -0.195583090026411, 0.000000000000000 ] - [ -0.189616502590516, -1.448633896942302, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.539803401538461 ] dielectric_constant: - [ 2.838028510000000, -0.000000340000000, 0.000000000000000 ] - [ 0.000000340000000, 2.838028510000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.745391820000000 ] 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: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 2 pair_distance: 3.15548674 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: [ 33, 34, 35, 36, 37, 38 ] - atom: 4 pair_distance: 3.61023109 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: [ 39, 40, 41, 42, 43, 44 ] - atom: 5 pair_distance: 5.74003150 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 7 pair_distance: 4.62230166 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 8 pair_distance: 5.59667484 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: [ 53, 54, 55, 56, 57, 58 ] - atom: 10 pair_distance: 3.03173748 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: [ 59, 60, 61, 62, 63, 64 ] - atom: 11 pair_distance: 5.39496295 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 13 pair_distance: 3.61023109 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: [ 69, 70, 71, 72, 73, 74 ] - atom: 14 pair_distance: 5.74003150 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 75, 76, 77, 78 ] - atom: 16 pair_distance: 4.62230166 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 17 pair_distance: 5.59667484 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: [ 83, 84, 85, 86, 87, 88 ] - atom: 19 pair_distance: 3.10018790 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: [ 89, 90, 91, 92, 93, 94 ] - atom: 20 pair_distance: 5.43372415 displacements: - 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[ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 129, 130, 131, 132, 133, 134 ] - atom: 32 pair_distance: 6.38455383 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 135, 136, 137, 138 ] - atom: 34 pair_distance: 4.45843126 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: 35 pair_distance: 6.30807438 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 145, 146, 147, 148 ] - atom: 37 pair_distance: 2.89992660 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 149, 150, 151, 152 ] - atom: 38 pair_distance: 4.28563541 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: [ 153, 154, 155, 156, 157, 158 ] - atom: 40 pair_distance: 2.33211124 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: [ 159, 160, 161, 162, 163, 164 ] - atom: 41 pair_distance: 5.03516990 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 165, 166, 167, 168 ] - atom: 43 pair_distance: 3.58942806 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: [ 169, 170, 171, 172, 173, 174 ] - atom: 44 pair_distance: 5.72697013 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 175, 176, 177, 178 ] - atom: 46 pair_distance: 3.36413705 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - 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[ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 189, 190, 191, 192, 193, 194 ] - atom: 50 pair_distance: 6.37885027 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 195, 196, 197, 198 ] - atom: 52 pair_distance: 3.57381393 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 199, 200, 201, 202 ] - atom: 53 pair_distance: 4.76751954 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 215, 216, 217, 218 ] - atom: 58 pair_distance: 2.13273478 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: [ 219, 220, 221, 222, 223, 224 ] - atom: 59 pair_distance: 4.94598330 displacements: - [ 0.0068954524888504, 0.0000000000000000, 0.0072424260420115 ] - [ -0.0068954524888504, 0.0000000000000000, -0.0072424260420115 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 225, 226, 227, 228 ] - atom: 61 pair_distance: 4.76028104 displacements: - 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