# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/1d9e05de-45b6-4ecc-99c8-0241d71c8dfb/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 Mg(B6C)2 / Imma (74) / materials id 568803](https://mdr.nims.go.jp/datasets/091d2433-7f5b-413b-80bf-bc22c9ab72f2) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Imma" number: 74 Hall_symbol: "-I 2b 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: B # 68 coordinates: [ 0.880648155986599, 0.085135745693350, 0.947785423015862 ] mass: 10.811000 reduced_to: 19 - symbol: B # 69 coordinates: [ 0.169208337002946, 0.435942883482901, 0.160362802954855 ] mass: 10.811000 reduced_to: 21 - symbol: B # 70 coordinates: [ 0.669208337002946, 0.435942883482901, 0.160362802954855 ] mass: 10.811000 reduced_to: 21 - symbol: B # 71 coordinates: [ 0.250000000000000, 0.406223005655624, 0.818050757027444 ] mass: 10.811000 reduced_to: 23 - symbol: B # 72 coordinates: [ 0.750000000000000, 0.406223005655624, 0.818050757027444 ] mass: 10.811000 reduced_to: 23 - symbol: B # 73 coordinates: [ 0.119351844013401, 0.585135745693350, 0.052214576984138 ] mass: 10.811000 reduced_to: 25 - symbol: B # 74 coordinates: [ 0.619351844013401, 0.585135745693350, 0.052214576984138 ] mass: 10.811000 reduced_to: 25 - symbol: B # 75 coordinates: [ 0.250000000000000, 0.666691434123821, 0.979749508383350 ] mass: 10.811000 reduced_to: 27 - symbol: B # 76 coordinates: [ 0.750000000000000, 0.666691434123821, 0.979749508383350 ] mass: 10.811000 reduced_to: 27 - symbol: B # 77 coordinates: [ 0.330791662997054, 0.564057116517099, 0.839637197045145 ] mass: 10.811000 reduced_to: 29 - symbol: B # 78 coordinates: [ 0.830791662997054, 0.564057116517099, 0.839637197045145 ] mass: 10.811000 reduced_to: 29 - symbol: B # 79 coordinates: [ 0.250000000000000, 0.166691434123821, 0.020250491616650 ] mass: 10.811000 reduced_to: 31 - symbol: B # 80 coordinates: [ 0.750000000000000, 0.166691434123821, 0.020250491616650 ] mass: 10.811000 reduced_to: 31 - symbol: B # 81 coordinates: [ 0.119351844013401, 0.085135745693350, 0.947785423015862 ] mass: 10.811000 reduced_to: 33 - symbol: B # 82 coordinates: [ 0.619351844013401, 0.085135745693350, 0.947785423015862 ] mass: 10.811000 reduced_to: 33 - symbol: B # 83 coordinates: [ 0.000000000000000, 0.593776994344376, 0.318050757027444 ] mass: 10.811000 reduced_to: 35 - symbol: B # 84 coordinates: [ 0.500000000000000, 0.593776994344376, 0.318050757027444 ] mass: 10.811000 reduced_to: 35 - symbol: B # 85 coordinates: [ 0.169208337002946, 0.564057116517099, 0.839637197045145 ] mass: 10.811000 reduced_to: 37 - symbol: B # 86 coordinates: [ 0.669208337002946, 0.564057116517099, 0.839637197045145 ] mass: 10.811000 reduced_to: 37 - symbol: B # 87 coordinates: [ 0.119351844013401, 0.414864254306650, 0.947785423015862 ] mass: 10.811000 reduced_to: 39 - symbol: B # 88 coordinates: [ 0.619351844013401, 0.414864254306650, 0.947785423015862 ] mass: 10.811000 reduced_to: 39 - symbol: B # 89 coordinates: [ 0.330791662997054, 0.435942883482901, 0.160362802954855 ] mass: 10.811000 reduced_to: 41 - symbol: B # 90 coordinates: [ 0.830791662997054, 0.435942883482901, 0.160362802954855 ] mass: 10.811000 reduced_to: 41 - symbol: B # 91 coordinates: [ 0.080791662997054, 0.564057116517099, 0.660362802954855 ] mass: 10.811000 reduced_to: 43 - symbol: B # 92 coordinates: [ 0.580791662997054, 0.564057116517099, 0.660362802954855 ] mass: 10.811000 reduced_to: 43 - symbol: B # 93 coordinates: [ 0.419208337002946, 0.435942883482901, 0.339637197045145 ] mass: 10.811000 reduced_to: 45 - symbol: B # 94 coordinates: [ 0.919208337002946, 0.435942883482901, 0.339637197045145 ] mass: 10.811000 reduced_to: 45 - symbol: B # 95 coordinates: [ 0.000000000000000, 0.406223005655624, 0.681949242972556 ] mass: 10.811000 reduced_to: 47 - symbol: B # 96 coordinates: [ 0.500000000000000, 0.406223005655624, 0.681949242972556 ] mass: 10.811000 reduced_to: 47 - symbol: B # 97 coordinates: [ 0.250000000000000, 0.333308565876179, 0.020250491616650 ] mass: 10.811000 reduced_to: 49 - symbol: B # 98 coordinates: [ 0.750000000000000, 0.333308565876179, 0.020250491616650 ] mass: 10.811000 reduced_to: 49 - symbol: B # 99 coordinates: [ 0.080791662997054, 0.435942883482901, 0.339637197045145 ] mass: 10.811000 reduced_to: 51 - symbol: B # 100 coordinates: [ 0.580791662997054, 0.435942883482901, 0.339637197045145 ] mass: 10.811000 reduced_to: 51 - symbol: B # 101 coordinates: [ 0.250000000000000, 0.833308565876179, 0.979749508383350 ] mass: 10.811000 reduced_to: 53 - symbol: B # 102 coordinates: [ 0.750000000000000, 0.833308565876179, 0.979749508383350 ] mass: 10.811000 reduced_to: 53 - symbol: B # 103 coordinates: [ 0.380648155986599, 0.914864254306650, 0.052214576984138 ] mass: 10.811000 reduced_to: 55 - symbol: B # 104 coordinates: [ 0.880648155986599, 0.914864254306650, 0.052214576984138 ] mass: 10.811000 reduced_to: 55 - symbol: C # 105 coordinates: [ 0.250000000000000, 0.663230898473799, 0.370851627899458 ] mass: 12.010700 reduced_to: 105 - symbol: C # 106 coordinates: [ 0.750000000000000, 0.663230898473799, 0.370851627899458 ] mass: 12.010700 reduced_to: 105 - symbol: C # 107 coordinates: [ 0.250000000000000, 0.163230898473799, 0.629148372100542 ] mass: 12.010700 reduced_to: 107 - symbol: C # 108 coordinates: [ 0.750000000000000, 0.163230898473799, 0.629148372100542 ] mass: 12.010700 reduced_to: 107 - symbol: C # 109 coordinates: [ 0.250000000000000, 0.836769101526201, 0.370851627899458 ] mass: 12.010700 reduced_to: 109 - symbol: C # 110 coordinates: [ 0.750000000000000, 0.836769101526201, 0.370851627899458 ] mass: 12.010700 reduced_to: 109 - symbol: C # 111 coordinates: [ 0.250000000000000, 0.336769101526201, 0.629148372100542 ] mass: 12.010700 reduced_to: 111 - symbol: C # 112 coordinates: [ 0.750000000000000, 0.336769101526201, 0.629148372100542 ] mass: 12.010700 reduced_to: 111 - symbol: C # 113 coordinates: [ 0.000000000000000, 0.163230898473799, 0.870851627899458 ] mass: 12.010700 reduced_to: 105 - symbol: C # 114 coordinates: [ 0.500000000000000, 0.163230898473799, 0.870851627899458 ] mass: 12.010700 reduced_to: 105 - symbol: C # 115 coordinates: [ 0.000000000000000, 0.663230898473799, 0.129148372100542 ] mass: 12.010700 reduced_to: 107 - symbol: C # 116 coordinates: [ 0.500000000000000, 0.663230898473799, 0.129148372100542 ] mass: 12.010700 reduced_to: 107 - symbol: C # 117 coordinates: [ 0.000000000000000, 0.336769101526201, 0.870851627899458 ] mass: 12.010700 reduced_to: 109 - symbol: C # 118 coordinates: [ 0.500000000000000, 0.336769101526201, 0.870851627899458 ] mass: 12.010700 reduced_to: 109 - symbol: C # 119 coordinates: [ 0.000000000000000, 0.836769101526201, 0.129148372100542 ] mass: 12.010700 reduced_to: 111 - symbol: C # 120 coordinates: [ 0.500000000000000, 0.836769101526201, 0.129148372100542 ] mass: 12.010700 reduced_to: 111nac: born_effective_charge: - # 1 (Mg) - [ 2.556358799999999, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.012552569333333, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.829461690666667 ] - # 2 (Mg) - [ 2.556358799999999, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 3.012552569333333, -0.000000000000000 ] - [ -0.000000000000000, -0.000000000000000, 2.829461690666667 ] - # 3 (B) - [ 0.546953140000000, -0.401566280000000, -0.349506220000000 ] - [ -0.355574450000000, -0.009592250666666, 0.072949540000000 ] - [ -0.438516010000000, 0.227062700000000, -0.007976979333333 ] - # 4 (B) - [ -0.142601020000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.227718469333334, 0.452260890000000 ] - [ -0.000000000000000, 0.539546660000000, 0.890777770666667 ] - # 5 (B) - [ -0.256119400000000, 0.075801030000000, -0.301688540000000 ] - [ 0.136039070000000, -0.629838420666667, 0.007992990000000 ] - [ -0.195569680000000, -0.069434260000000, -0.151659079333333 ] - # 6 (B) - [ 0.546953140000000, 0.401566280000000, -0.349506220000000 ] - [ 0.355574450000000, -0.009592250666666, -0.072949540000000 ] - [ -0.438516010000000, -0.227062700000000, -0.007976979333333 ] - # 7 (B) - [ 0.546953140000000, 0.401566280000000, 0.349506220000000 ] - [ 0.355574450000000, -0.009592250666666, 0.072949540000000 ] - [ 0.438516010000000, 0.227062700000000, -0.007976979333333 ] - # 8 (B) - [ 0.546953140000000, 0.401566280000000, -0.349506220000000 ] - [ 0.355574450000000, -0.009592250666666, -0.072949540000000 ] - [ -0.438516010000000, -0.227062700000000, -0.007976979333333 ] - # 9 (B) - [ -0.256119400000000, -0.075801030000000, -0.301688540000000 ] - [ -0.136039070000000, -0.629838420666667, -0.007992990000000 ] - [ -0.195569680000000, 0.069434260000000, -0.151659079333333 ] - # 10 (B) - [ -0.142601020000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.227718469333334, 0.452260890000000 ] - [ -0.000000000000000, 0.539546660000000, 0.890777770666667 ] - # 11 (B) - [ 0.546953140000000, -0.401566280000000, -0.349506220000000 ] - [ -0.355574450000000, -0.009592250666666, 0.072949540000000 ] - [ -0.438516010000000, 0.227062700000000, -0.007976979333333 ] - # 12 (B) - [ -0.480288810000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.006966369333334, -0.071860330000000 ] - [ -0.000000000000000, 0.122374430000000, -0.610823369333333 ] - # 13 (B) - [ -0.256119400000000, -0.075801030000000, -0.301688540000000 ] - [ -0.136039070000000, -0.629838420666667, -0.007992990000000 ] - [ -0.195569680000000, 0.069434260000000, -0.151659079333333 ] - # 14 (B) - [ -0.480288810000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.006966369333334, 0.071860330000000 ] - [ -0.000000000000000, -0.122374430000000, -0.610823369333333 ] - # 15 (B) - [ 0.546953140000000, -0.401566280000000, 0.349506220000000 ] - [ -0.355574450000000, -0.009592250666666, -0.072949540000000 ] - [ 0.438516010000000, -0.227062700000000, -0.007976979333333 ] - # 16 (B) - [ -0.142601020000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.227718469333334, -0.452260890000000 ] - [ -0.000000000000000, -0.539546660000000, 0.890777770666667 ] - # 17 (B) - [ -0.256119400000000, 0.075801030000000, 0.301688540000000 ] - [ 0.136039070000000, -0.629838420666667, -0.007992990000000 ] - [ 0.195569680000000, 0.069434260000000, -0.151659079333333 ] - # 18 (B) - [ 0.546953140000000, 0.401566280000000, 0.349506220000000 ] - [ 0.355574450000000, -0.009592250666666, 0.072949540000000 ] - [ 0.438516010000000, 0.227062700000000, -0.007976979333333 ] - # 19 (B) - [ -0.256119400000000, 0.075801030000000, 0.301688540000000 ] - [ 0.136039070000000, -0.629838420666667, -0.007992990000000 ] - [ 0.195569680000000, 0.069434260000000, -0.151659079333333 ] - # 20 (B) - [ -0.256119400000000, -0.075801030000000, 0.301688540000000 ] - [ -0.136039070000000, -0.629838420666667, 0.007992990000000 ] - [ 0.195569680000000, -0.069434260000000, -0.151659079333333 ] - # 21 (B) - [ -0.256119400000000, -0.075801030000000, 0.301688540000000 ] - [ -0.136039070000000, -0.629838420666667, 0.007992990000000 ] - [ 0.195569680000000, -0.069434260000000, -0.151659079333333 ] - # 22 (B) - [ -0.142601020000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.227718469333334, -0.452260890000000 ] - [ -0.000000000000000, -0.539546660000000, 0.890777770666667 ] - # 23 (B) - [ -0.480288810000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.006966369333334, -0.071860330000000 ] - [ -0.000000000000000, 0.122374430000000, -0.610823369333333 ] - # 24 (B) - [ -0.256119400000000, 0.075801030000000, -0.301688540000000 ] - [ 0.136039070000000, -0.629838420666667, 0.007992990000000 ] - [ -0.195569680000000, -0.069434260000000, -0.151659079333333 ] - # 25 (B) - [ -0.480288810000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, 0.006966369333334, 0.071860330000000 ] - [ -0.000000000000000, -0.122374430000000, -0.610823369333333 ] - # 26 (B) - [ 0.546953140000000, -0.401566280000000, 0.349506220000000 ] - [ -0.355574450000000, -0.009592250666666, -0.072949540000000 ] - [ 0.438516010000000, -0.227062700000000, -0.007976979333333 ] - # 27 (C) - [ -1.236957050000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.462099780666666, -0.060998430000000 ] - [ -0.000000000000000, -0.185626450000000, -1.375413129333333 ] - # 28 (C) - [ -1.236957050000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.462099780666666, 0.060998430000000 ] - [ -0.000000000000000, 0.185626450000000, -1.375413129333333 ] - # 29 (C) - [ -1.236957050000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.462099780666666, 0.060998430000000 ] - [ -0.000000000000000, 0.185626450000000, -1.375413129333333 ] - # 30 (C) - [ -1.236957050000000, 0.000000000000000, -0.000000000000000 ] - [ 0.000000000000000, -0.462099780666666, -0.060998430000000 ] - [ -0.000000000000000, -0.185626450000000, -1.375413129333333 ] dielectric_constant: - [ 7.813345380000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.403865930000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.189247269999997 ] 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: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 2 pair_distance: 5.59034918 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 3 pair_distance: 5.36747500 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 4 pair_distance: 7.74995431 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 5 pair_distance: 6.88069124 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 6 pair_distance: 6.88069124 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 7 pair_distance: 3.29058882 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 8 pair_distance: 3.29058882 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 9 pair_distance: 3.60509835 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: [ 69, 70, 71, 72, 73, 74 ] - atom: 10 pair_distance: 5.41560716 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: [ 75, 76, 77, 78, 79, 80 ] - atom: 11 pair_distance: 4.07941337 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: [ 81, 82, 83, 84, 85, 86 ] - atom: 12 pair_distance: 4.07941337 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: 13 pair_distance: 2.57043989 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 102 pair_distance: 6.60213342 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19497, 19498, 19499, 19500 ] - atom: 105 pair_distance: 0.00000000 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19501, 19502, 19503, 19504 ] - atom: 106 pair_distance: 5.59034918 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19505, 19506, 19507, 19508 ] - atom: 107 pair_distance: 5.29725149 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19509, 19510, 19511, 19512 ] - atom: 108 pair_distance: 7.70148540 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19513, 19514, 19515, 19516 ] - atom: 109 pair_distance: 1.69626425 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19517, 19518, 19519, 19520 ] - atom: 110 pair_distance: 5.84203016 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19521, 19522, 19523, 19524 ] - atom: 111 pair_distance: 3.78918241 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19525, 19526, 19527, 19528 ] - atom: 112 pair_distance: 6.75351074 displacements: - [ 0.0075286107374631, 0.0065817946157378, 0.0000000000000000 ] - [ -0.0075286107374631, -0.0065817946157378, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19529, 19530, 19531, 19532 ] - atom: 113 pair_distance: 6.88069124 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: [ 19533, 19534, 19535, 19536, 19537, 19538 ] - atom: 115 pair_distance: 3.38659379 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: [ 19539, 19540, 19541, 19542, 19543, 19544 ] - 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