# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/01cd0b92-057b-4bb7-be27-8d6ec001e448/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 Ti(GaO2)4 / C2/m (12) / materials id 553991](https://mdr.nims.go.jp/datasets/b215f973-998d-4d69-8bb5-ac9354e059f4) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.139683261403741, -1.513149715000000, 0.000000000000000 ] # a - 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symbol: O # 20 coordinates: [ 0.556493940631385, 0.000000000000000, 0.920408118439005 ] mass: 15.999400 reduced_to: 12 - symbol: O # 21 coordinates: [ 0.443506059368615, 0.000000000000000, 0.079591881560995 ] mass: 15.999400 reduced_to: 13 - symbol: O # 22 coordinates: [ 0.834382265564038, 0.000000000000000, 0.780485386835765 ] mass: 15.999400 reduced_to: 14 - symbol: O # 23 coordinates: [ 0.607486018597905, 0.500000000000000, 0.689406975013814 ] mass: 15.999400 reduced_to: 15 - symbol: O # 24 coordinates: [ 0.645746450172959, 0.000000000000000, 0.459880760184778 ] mass: 15.999400 reduced_to: 16 - symbol: O # 25 coordinates: [ 0.354253549827041, 0.000000000000000, 0.540119239815222 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.165617734435962, 0.000000000000000, 0.219514613164236 ] mass: 15.999400 reduced_to: 18supercell: lattice: - [ 12.279366522807482, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.105197719999996, 0.000000000000000 ] # b - [ -5.347944289348749, 0.000000000000000, 7.855377322214925 ] # c points: - symbol: Ti # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 2 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 4 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 5 coordinates: [ 0.500000000000000, 0.125000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 6 coordinates: [ 0.500000000000000, 0.375000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 7 coordinates: [ 0.500000000000000, 0.625000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ti # 8 coordinates: [ 0.500000000000000, 0.875000000000000, 0.000000000000000 ] mass: 47.867000 reduced_to: 1 - symbol: Ga # 9 coordinates: [ 0.035081333304015, 0.125000000000000, 0.711849994468019 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.035081333304015, 0.375000000000000, 0.711849994468019 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.035081333304015, 0.625000000000000, 0.711849994468019 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.035081333304015, 0.875000000000000, 0.711849994468019 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.759705656469873, 0.000000000000000, 0.363186061550472 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.759705656469873, 0.250000000000000, 0.363186061550472 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.759705656469873, 0.500000000000000, 0.363186061550472 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.759705656469873, 0.750000000000000, 0.363186061550472 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.240294343530127, 0.000000000000000, 0.636813938449528 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.240294343530127, 0.250000000000000, 0.636813938449528 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.240294343530127, 0.500000000000000, 0.636813938449528 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.240294343530127, 0.750000000000000, 0.636813938449528 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.964918666695985, 0.125000000000000, 0.288150005531981 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.964918666695985, 0.375000000000000, 0.288150005531981 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.964918666695985, 0.625000000000000, 0.288150005531981 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.964918666695985, 0.875000000000000, 0.288150005531981 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.535081333304015, 0.000000000000000, 0.711849994468019 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 26 coordinates: [ 0.535081333304015, 0.250000000000000, 0.711849994468019 ] mass: 69.723000 reduced_to: 9 - 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symbol: O # 90 coordinates: [ 0.607486018597905, 0.375000000000000, 0.689406975013814 ] mass: 15.999400 reduced_to: 57 - symbol: O # 91 coordinates: [ 0.607486018597905, 0.625000000000000, 0.689406975013814 ] mass: 15.999400 reduced_to: 57 - symbol: O # 92 coordinates: [ 0.607486018597905, 0.875000000000000, 0.689406975013814 ] mass: 15.999400 reduced_to: 57 - symbol: O # 93 coordinates: [ 0.645746450172959, 0.000000000000000, 0.459880760184778 ] mass: 15.999400 reduced_to: 61 - symbol: O # 94 coordinates: [ 0.645746450172959, 0.250000000000000, 0.459880760184778 ] mass: 15.999400 reduced_to: 61 - symbol: O # 95 coordinates: [ 0.645746450172959, 0.500000000000000, 0.459880760184778 ] mass: 15.999400 reduced_to: 61 - symbol: O # 96 coordinates: [ 0.645746450172959, 0.750000000000000, 0.459880760184778 ] mass: 15.999400 reduced_to: 61 - symbol: O # 97 coordinates: [ 0.354253549827041, 0.000000000000000, 0.540119239815222 ] mass: 15.999400 reduced_to: 65 - symbol: O # 98 coordinates: [ 0.354253549827041, 0.250000000000000, 0.540119239815222 ] mass: 15.999400 reduced_to: 65 - symbol: O # 99 coordinates: [ 0.354253549827041, 0.500000000000000, 0.540119239815222 ] mass: 15.999400 reduced_to: 65 - symbol: O # 100 coordinates: [ 0.354253549827041, 0.750000000000000, 0.540119239815222 ] mass: 15.999400 reduced_to: 65 - symbol: O # 101 coordinates: [ 0.165617734435962, 0.000000000000000, 0.219514613164236 ] mass: 15.999400 reduced_to: 69 - symbol: O # 102 coordinates: [ 0.165617734435962, 0.250000000000000, 0.219514613164236 ] mass: 15.999400 reduced_to: 69 - symbol: O # 103 coordinates: [ 0.165617734435962, 0.500000000000000, 0.219514613164236 ] mass: 15.999400 reduced_to: 69 - symbol: O # 104 coordinates: [ 0.165617734435962, 0.750000000000000, 0.219514613164236 ] mass: 15.999400 reduced_to: 69nac: born_effective_charge: - # 1 (Ti) - [ 3.256810020000001, 0.000000000000000, 1.031928650769231 ] - [ 0.000000000000000, 7.014003089230770, 0.000000000000000 ] - [ 0.410724680000000, 0.000000000000000, 5.869522558461538 ] - # 2 (Ga) - [ 3.028187610000000, 0.000000000000000, -0.472636969230769 ] - [ 0.000000000000000, 2.861810359230769, 0.000000000000000 ] - [ -0.119117440000000, 0.000000000000000, 2.966675898461538 ] - # 3 (Ga) - [ 3.447944170000000, 0.000000000000000, 0.124857710769231 ] - [ 0.000000000000000, 3.398568749230769, 0.000000000000000 ] - [ 0.076681910000000, 0.000000000000000, 3.731227608461539 ] - # 4 (Ga) - [ 3.447944170000000, 0.000000000000000, 0.124857710769231 ] - [ 0.000000000000000, 3.398568749230769, 0.000000000000000 ] - [ 0.076681910000000, 0.000000000000000, 3.731227608461539 ] - # 5 (Ga) - [ 3.028187610000000, 0.000000000000000, -0.472636969230769 ] - [ 0.000000000000000, 2.861810359230769, 0.000000000000000 ] - [ -0.119117440000000, 0.000000000000000, 2.966675898461538 ] - # 6 (O) - [ -2.627073670000000, 0.000000000000000, 0.360463720769231 ] - [ 0.000000000000000, -2.253245050769231, 0.000000000000000 ] - [ 0.109596740000000, 0.000000000000000, -1.281163601538462 ] - # 7 (O) - [ -1.813888029999999, 0.000000000000000, 0.750534220769231 ] - [ 0.000000000000000, -3.434617560769231, 0.000000000000000 ] - [ 1.015091590000000, 0.000000000000000, -2.092876891538462 ] - # 8 (O) - [ -1.813888029999999, 0.000000000000000, 0.750534220769231 ] - [ 0.000000000000000, -3.434617560769231, 0.000000000000000 ] - [ 1.015091590000000, 0.000000000000000, -2.092876891538462 ] - # 9 (O) - [ -1.606082140000000, 0.000000000000000, -1.021959479230770 ] - [ 0.000000000000000, -2.104496740769231, 0.000000000000000 ] - [ -1.078515860000000, 0.000000000000000, -3.587110161538463 ] - # 10 (O) - [ -2.627073670000000, 0.000000000000000, 0.360463720769231 ] - [ 0.000000000000000, -2.253245050769231, 0.000000000000000 ] - [ 0.109596740000000, 0.000000000000000, -1.281163601538462 ] - # 11 (O) - [ -2.057492949999999, 0.000000000000000, -0.257223529230769 ] - [ 0.000000000000000, -1.975021300769231, 0.000000000000000 ] - [ -0.209099280000000, 0.000000000000000, -2.671514131538461 ] - # 12 (O) - [ -2.057492949999999, 0.000000000000000, -0.257223529230769 ] - [ 0.000000000000000, -1.975021300769231, 0.000000000000000 ] - [ -0.209099280000000, 0.000000000000000, -2.671514131538461 ] - # 13 (O) - [ -1.606082140000000, 0.000000000000000, -1.021959479230770 ] - [ 0.000000000000000, -2.104496740769231, 0.000000000000000 ] - [ -1.078515860000000, 0.000000000000000, -3.587110161538463 ] dielectric_constant: - [ 3.996843270000000, 0.000000000000000, 0.074933800000000 ] - [ 0.000000000000000, 4.737229740000000, 0.000000000000000 ] - [ 0.074934780000000, 0.000000000000000, 4.726348870000000 ] 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: - [ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 2 pair_distance: 3.02629943 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 47, 48, 49, 50, 51, 52 ] - atom: 3 pair_distance: 6.05259886 displacements: - [ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 5 pair_distance: 6.32339566 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 57, 58, 59, 60, 61, 62 ] - atom: 6 pair_distance: 7.63559487 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 63, 64, 65, 66, 67, 68 ] - atom: 9 pair_distance: 3.36171378 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 69, 70, 71, 72, 73, 74 ] - atom: 10 pair_distance: 5.44225100 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 75, 76, 77, 78, 79, 80 ] - atom: 13 pair_distance: 5.02306213 displacements: - [ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 14 pair_distance: 5.86426819 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 85, 86, 87, 88, 89, 90 ] - atom: 15 pair_distance: 7.86543744 displacements: - [ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 91, 92, 93, 94 ] - atom: 17 pair_distance: 5.02306213 displacements: - [ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 18 pair_distance: 5.86426819 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 99, 100, 101, 102, 103, 104 ] - atom: 19 pair_distance: 7.86543744 displacements: - [ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 21 pair_distance: 3.36171378 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 109, 110, 111, 112, 113, 114 ] - atom: 22 pair_distance: 5.44225100 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 115, 116, 117, 118, 119, 120 ] - atom: 25 pair_distance: 4.74288057 displacements: - [ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 121, 122, 123, 124 ] - atom: 26 pair_distance: 5.62613583 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 125, 126, 127, 128, 129, 130 ] - atom: 27 pair_distance: 7.68952983 displacements: - [ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 131, 132, 133, 134 ] - atom: 29 pair_distance: 3.46169599 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 135, 136, 137, 138, 139, 140 ] - atom: 30 pair_distance: 5.50457225 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 141, 142, 143, 144, 145, 146 ] - atom: 33 pair_distance: 3.46169599 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 147, 148, 149, 150, 151, 152 ] - atom: 34 pair_distance: 5.50457225 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 153, 154, 155, 156, 157, 158 ] - atom: 37 pair_distance: 4.74288057 displacements: - [ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 159, 160, 161, 162 ] - atom: 38 pair_distance: 5.62613583 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 163, 164, 165, 166, 167, 168 ] - atom: 39 pair_distance: 7.68952983 displacements: - [ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 169, 170, 171, 172 ] - atom: 41 pair_distance: 3.85207470 displacements: - [ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 173, 174, 175, 176 ] - atom: 42 pair_distance: 4.89867000 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 177, 178, 179, 180, 181, 182 ] - atom: 43 pair_distance: 7.17442907 displacements: - [ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 183, 184, 185, 186 ] - atom: 45 pair_distance: 1.98330542 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 187, 188, 189, 190, 191, 192 ] - atom: 46 pair_distance: 4.71704112 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 193, 194, 195, 196, 197, 198 ] - atom: 49 pair_distance: 1.98330542 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 199, 200, 201, 202, 203, 204 ] - atom: 50 pair_distance: 4.71704112 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 ] - 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[ 0.0071213918569990, 0.0070203830393411, 0.0000000000000000 ] - [ -0.0071213918569990, -0.0070203830393411, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 233, 234, 235, 236 ] - atom: 61 pair_distance: 3.97348714 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 237, 238, 239, 240, 241, 242 ] - atom: 62 pair_distance: 5.83999799 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 243, 244, 245, 246, 247, 248 ] - atom: 65 pair_distance: 3.97348714 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 249, 250, 251, 252, 253, 254 ] - atom: 66 pair_distance: 5.83999799 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 ] - 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atom: 97 pair_distance: 5.10927795 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11071, 11072, 11073, 11074, 11075, 11076 ] - atom: 98 pair_distance: 5.10927795 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11077, 11078, 11079, 11080, 11081, 11082 ] - atom: 99 pair_distance: 6.66496044 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11083, 11084, 11085, 11086, 11087, 11088 ] - atom: 100 pair_distance: 6.66496044 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11089, 11090, 11091, 11092, 11093, 11094 ] - atom: 101 pair_distance: 2.80671080 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11095, 11096, 11097, 11098, 11099, 11100 ] - atom: 102 pair_distance: 2.80671080 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11101, 11102, 11103, 11104, 11105, 11106 ] - 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atom: 11 pair_distance: 6.32808150 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11179, 11180, 11181, 11182, 11183, 11184 ] - atom: 12 pair_distance: 3.54529982 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11185, 11186, 11187, 11188, 11189, 11190 ] - 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atom: 17 pair_distance: 4.63599927 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11215, 11216, 11217, 11218, 11219, 11220 ] - atom: 18 pair_distance: 4.63599927 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11221, 11222, 11223, 11224, 11225, 11226 ] - atom: 19 pair_distance: 6.30947428 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11227, 11228, 11229, 11230, 11231, 11232 ] - atom: 20 pair_distance: 6.30947428 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11233, 11234, 11235, 11236, 11237, 11238 ] - 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atom: 89 pair_distance: 4.64708063 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11647, 11648, 11649, 11650, 11651, 11652 ] - atom: 90 pair_distance: 5.54561508 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 11653, 11654, 11655, 11656, 11657, 11658 ] - 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atom: 17 pair_distance: 1.92694290 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13815, 13816, 13817, 13818, 13819, 13820 ] - atom: 18 pair_distance: 1.92694290 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13821, 13822, 13823, 13824, 13825, 13826 ] - atom: 19 pair_distance: 4.69362178 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13827, 13828, 13829, 13830, 13831, 13832 ] - atom: 20 pair_distance: 4.69362178 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13833, 13834, 13835, 13836, 13837, 13838 ] - atom: 21 pair_distance: 4.31066643 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13839, 13840, 13841, 13842, 13843, 13844 ] - atom: 22 pair_distance: 5.26690928 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13845, 13846, 13847, 13848, 13849, 13850 ] - atom: 23 pair_distance: 7.43073335 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13851, 13852, 13853, 13854, 13855, 13856 ] - atom: 24 pair_distance: 5.26690928 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13857, 13858, 13859, 13860, 13861, 13862 ] - atom: 25 pair_distance: 3.25542520 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13863, 13864, 13865, 13866, 13867, 13868 ] - atom: 26 pair_distance: 3.25542520 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13869, 13870, 13871, 13872, 13873, 13874 ] - atom: 27 pair_distance: 5.37724555 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13875, 13876, 13877, 13878, 13879, 13880 ] - atom: 28 pair_distance: 5.37724555 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13881, 13882, 13883, 13884, 13885, 13886 ] - atom: 29 pair_distance: 3.53186043 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13887, 13888, 13889, 13890, 13891, 13892 ] - atom: 30 pair_distance: 4.65107798 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13893, 13894, 13895, 13896, 13897, 13898 ] - atom: 31 pair_distance: 7.00770940 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13899, 13900, 13901, 13902, 13903, 13904 ] - atom: 32 pair_distance: 4.65107798 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13905, 13906, 13907, 13908, 13909, 13910 ] - atom: 33 pair_distance: 5.86235161 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13911, 13912, 13913, 13914, 13915, 13916 ] - atom: 34 pair_distance: 6.59739756 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 13917, 13918, 13919, 13920, 13921, 13922 ] - 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atom: 69 pair_distance: 4.98188979 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16103, 16104, 16105, 16106, 16107, 16108 ] - atom: 70 pair_distance: 5.82904058 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16109, 16110, 16111, 16112, 16113, 16114 ] - atom: 71 pair_distance: 7.83920779 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16115, 16116, 16117, 16118, 16119, 16120 ] - atom: 72 pair_distance: 5.82904058 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16121, 16122, 16123, 16124, 16125, 16126 ] - atom: 73 pair_distance: 4.00411105 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16127, 16128, 16129, 16130, 16131, 16132 ] - atom: 74 pair_distance: 5.01910286 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16133, 16134, 16135, 16136, 16137, 16138 ] - atom: 75 pair_distance: 7.25719355 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16139, 16140, 16141, 16142, 16143, 16144 ] - atom: 76 pair_distance: 5.01910286 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16145, 16146, 16147, 16148, 16149, 16150 ] - atom: 77 pair_distance: 4.69441437 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16151, 16152, 16153, 16154, 16155, 16156 ] - atom: 78 pair_distance: 4.69441437 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16157, 16158, 16159, 16160, 16161, 16162 ] - atom: 79 pair_distance: 6.35251940 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16163, 16164, 16165, 16166, 16167, 16168 ] - atom: 80 pair_distance: 6.35251940 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16169, 16170, 16171, 16172, 16173, 16174 ] - atom: 81 pair_distance: 5.10927795 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16175, 16176, 16177, 16178, 16179, 16180 ] - atom: 82 pair_distance: 5.10927795 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16181, 16182, 16183, 16184, 16185, 16186 ] - atom: 83 pair_distance: 6.66496044 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16187, 16188, 16189, 16190, 16191, 16192 ] - atom: 84 pair_distance: 6.66496044 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16193, 16194, 16195, 16196, 16197, 16198 ] - atom: 85 pair_distance: 5.55052189 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16199, 16200, 16201, 16202, 16203, 16204 ] - atom: 86 pair_distance: 5.55052189 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16205, 16206, 16207, 16208, 16209, 16210 ] - atom: 87 pair_distance: 7.00894213 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16211, 16212, 16213, 16214, 16215, 16216 ] - atom: 88 pair_distance: 7.00894213 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16217, 16218, 16219, 16220, 16221, 16222 ] - atom: 89 pair_distance: 4.79432661 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16223, 16224, 16225, 16226, 16227, 16228 ] - atom: 90 pair_distance: 5.66957281 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16229, 16230, 16231, 16232, 16233, 16234 ] - atom: 91 pair_distance: 7.72136779 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16235, 16236, 16237, 16238, 16239, 16240 ] - atom: 92 pair_distance: 5.66957281 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16241, 16242, 16243, 16244, 16245, 16246 ] - atom: 93 pair_distance: 6.32339566 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16247, 16248, 16249, 16250, 16251, 16252 ] - atom: 94 pair_distance: 6.32339566 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16253, 16254, 16255, 16256, 16257, 16258 ] - atom: 95 pair_distance: 7.63559487 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16259, 16260, 16261, 16262, 16263, 16264 ] - atom: 96 pair_distance: 7.63559487 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16265, 16266, 16267, 16268, 16269, 16270 ] - atom: 97 pair_distance: 2.68868390 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16271, 16272, 16273, 16274, 16275, 16276 ] - atom: 98 pair_distance: 2.68868390 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16277, 16278, 16279, 16280, 16281, 16282 ] - atom: 99 pair_distance: 5.05430486 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16283, 16284, 16285, 16286, 16287, 16288 ] - atom: 100 pair_distance: 5.05430486 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16289, 16290, 16291, 16292, 16293, 16294 ] - atom: 101 pair_distance: 2.86253019 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16295, 16296, 16297, 16298, 16299, 16300 ] - atom: 102 pair_distance: 2.86253019 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16301, 16302, 16303, 16304, 16305, 16306 ] - atom: 103 pair_distance: 5.14888877 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16307, 16308, 16309, 16310, 16311, 16312 ] - atom: 104 pair_distance: 5.14888877 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16313, 16314, 16315, 16316, 16317, 16318 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_id: 40 paired_with: - atom: 1 pair_distance: 3.97348714 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16319, 16320, 16321, 16322, 16323, 16324 ] - atom: 2 pair_distance: 3.97348714 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16325, 16326, 16327, 16328, 16329, 16330 ] - atom: 3 pair_distance: 5.83999799 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16331, 16332, 16333, 16334, 16335, 16336 ] - atom: 4 pair_distance: 5.83999799 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16337, 16338, 16339, 16340, 16341, 16342 ] - atom: 5 pair_distance: 4.48749633 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16343, 16344, 16345, 16346, 16347, 16348 ] - atom: 6 pair_distance: 5.41258825 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16349, 16350, 16351, 16352, 16353, 16354 ] - atom: 7 pair_distance: 7.53469152 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16355, 16356, 16357, 16358, 16359, 16360 ] - atom: 8 pair_distance: 5.41258825 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16361, 16362, 16363, 16364, 16365, 16366 ] - atom: 9 pair_distance: 3.35296339 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16367, 16368, 16369, 16370, 16371, 16372 ] - atom: 10 pair_distance: 4.51673020 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16373, 16374, 16375, 16376, 16377, 16378 ] - atom: 11 pair_distance: 6.91927138 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16379, 16380, 16381, 16382, 16383, 16384 ] - atom: 12 pair_distance: 4.51673020 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16385, 16386, 16387, 16388, 16389, 16390 ] - atom: 13 pair_distance: 4.54996138 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16391, 16392, 16393, 16394, 16395, 16396 ] - atom: 14 pair_distance: 4.54996138 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16397, 16398, 16399, 16400, 16401, 16402 ] - 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atom: 23 pair_distance: 6.33633171 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16451, 16452, 16453, 16454, 16455, 16456 ] - atom: 24 pair_distance: 3.56000488 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16457, 16458, 16459, 16460, 16461, 16462 ] - atom: 25 pair_distance: 4.24200835 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16463, 16464, 16465, 16466, 16467, 16468 ] - atom: 26 pair_distance: 4.24200835 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16469, 16470, 16471, 16472, 16473, 16474 ] - atom: 27 pair_distance: 6.02591166 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16475, 16476, 16477, 16478, 16479, 16480 ] - atom: 28 pair_distance: 6.02591166 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16481, 16482, 16483, 16484, 16485, 16486 ] - atom: 29 pair_distance: 2.06150156 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16487, 16488, 16489, 16490, 16491, 16492 ] - atom: 30 pair_distance: 3.66173141 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16493, 16494, 16495, 16496, 16497, 16498 ] - atom: 31 pair_distance: 6.39403954 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16499, 16500, 16501, 16502, 16503, 16504 ] - atom: 32 pair_distance: 3.66173141 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16505, 16506, 16507, 16508, 16509, 16510 ] - atom: 33 pair_distance: 6.08576041 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16511, 16512, 16513, 16514, 16515, 16516 ] - atom: 34 pair_distance: 6.79668802 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16517, 16518, 16519, 16520, 16521, 16522 ] - atom: 35 pair_distance: 8.58314819 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16523, 16524, 16525, 16526, 16527, 16528 ] - atom: 36 pair_distance: 6.79668802 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16529, 16530, 16531, 16532, 16533, 16534 ] - atom: 37 pair_distance: 5.24520754 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16535, 16536, 16537, 16538, 16539, 16540 ] - atom: 38 pair_distance: 5.24520754 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16541, 16542, 16543, 16544, 16545, 16546 ] - atom: 39 pair_distance: 6.76972515 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16547, 16548, 16549, 16550, 16551, 16552 ] - atom: 40 pair_distance: 6.76972515 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16553, 16554, 16555, 16556, 16557, 16558 ] - atom: 41 pair_distance: 3.00104931 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16559, 16560, 16561, 16562, 16563, 16564 ] - atom: 42 pair_distance: 3.00104931 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16565, 16566, 16567, 16568, 16569, 16570 ] - atom: 43 pair_distance: 5.22716687 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16571, 16572, 16573, 16574, 16575, 16576 ] - atom: 44 pair_distance: 5.22716687 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16577, 16578, 16579, 16580, 16581, 16582 ] - atom: 45 pair_distance: 4.59994756 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16583, 16584, 16585, 16586, 16587, 16588 ] - atom: 46 pair_distance: 5.50617888 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16589, 16590, 16591, 16592, 16593, 16594 ] - atom: 47 pair_distance: 7.60220169 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16595, 16596, 16597, 16598, 16599, 16600 ] - atom: 48 pair_distance: 5.50617888 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16601, 16602, 16603, 16604, 16605, 16606 ] - atom: 49 pair_distance: 3.02095929 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16607, 16608, 16609, 16610, 16611, 16612 ] - atom: 50 pair_distance: 4.27605932 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16613, 16614, 16615, 16616, 16617, 16618 ] - atom: 51 pair_distance: 6.76462475 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16619, 16620, 16621, 16622, 16623, 16624 ] - atom: 52 pair_distance: 4.27605932 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16625, 16626, 16627, 16628, 16629, 16630 ] - atom: 53 pair_distance: 2.58936265 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16631, 16632, 16633, 16634, 16635, 16636 ] - atom: 54 pair_distance: 3.98287424 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16637, 16638, 16639, 16640, 16641, 16642 ] - atom: 55 pair_distance: 6.58321744 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16643, 16644, 16645, 16646, 16647, 16648 ] - atom: 56 pair_distance: 3.98287424 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16649, 16650, 16651, 16652, 16653, 16654 ] - atom: 57 pair_distance: 2.90195403 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16655, 16656, 16657, 16658, 16659, 16660 ] - atom: 58 pair_distance: 2.90195403 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16661, 16662, 16663, 16664, 16665, 16666 ] - 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atom: 77 pair_distance: 4.69441437 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16775, 16776, 16777, 16778, 16779, 16780 ] - atom: 78 pair_distance: 4.69441437 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16781, 16782, 16783, 16784, 16785, 16786 ] - atom: 79 pair_distance: 6.35251940 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16787, 16788, 16789, 16790, 16791, 16792 ] - atom: 80 pair_distance: 6.35251940 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16793, 16794, 16795, 16796, 16797, 16798 ] - atom: 81 pair_distance: 5.10927795 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16799, 16800, 16801, 16802, 16803, 16804 ] - atom: 82 pair_distance: 5.10927795 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16805, 16806, 16807, 16808, 16809, 16810 ] - atom: 83 pair_distance: 6.66496044 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16811, 16812, 16813, 16814, 16815, 16816 ] - atom: 84 pair_distance: 6.66496044 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16817, 16818, 16819, 16820, 16821, 16822 ] - atom: 85 pair_distance: 5.55052189 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16823, 16824, 16825, 16826, 16827, 16828 ] - atom: 86 pair_distance: 5.55052189 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16829, 16830, 16831, 16832, 16833, 16834 ] - atom: 87 pair_distance: 7.00894213 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16835, 16836, 16837, 16838, 16839, 16840 ] - atom: 88 pair_distance: 7.00894213 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16841, 16842, 16843, 16844, 16845, 16846 ] - atom: 89 pair_distance: 4.79432661 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16847, 16848, 16849, 16850, 16851, 16852 ] - atom: 90 pair_distance: 5.66957281 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16853, 16854, 16855, 16856, 16857, 16858 ] - atom: 91 pair_distance: 7.72136779 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16859, 16860, 16861, 16862, 16863, 16864 ] - atom: 92 pair_distance: 5.66957281 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16865, 16866, 16867, 16868, 16869, 16870 ] - 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atom: 97 pair_distance: 2.68868390 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16895, 16896, 16897, 16898, 16899, 16900 ] - atom: 98 pair_distance: 2.68868390 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16901, 16902, 16903, 16904, 16905, 16906 ] - atom: 99 pair_distance: 5.05430486 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16907, 16908, 16909, 16910, 16911, 16912 ] - atom: 100 pair_distance: 5.05430486 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16913, 16914, 16915, 16916, 16917, 16918 ] - atom: 101 pair_distance: 2.86253019 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16919, 16920, 16921, 16922, 16923, 16924 ] - atom: 102 pair_distance: 2.86253019 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16925, 16926, 16927, 16928, 16929, 16930 ] - atom: 103 pair_distance: 5.14888877 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16931, 16932, 16933, 16934, 16935, 16936 ] - atom: 104 pair_distance: 5.14888877 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 16937, 16938, 16939, 16940, 16941, 16942 ]- atom: 61 displacement: [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] displacement_id: 41 paired_with: - 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[ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 17595, 17596, 17597, 17598, 17599, 17600 ] - atom: 99 pair_distance: 5.05430486 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 17601, 17602, 17603, 17604, 17605, 17606 ] - atom: 101 pair_distance: 2.86253019 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 17607, 17608, 17609, 17610, 17611, 17612 ] - atom: 103 pair_distance: 5.14888877 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 ] - [ -0.0056276238091963, 0.0000000000000000, 0.0082661871659289 ] - [ 0.0056276238091963, 0.0000000000000000, -0.0082661871659289 ] displacement_ids: [ 17613, 17614, 17615, 17616, 17617, 17618 ]displacement_pair_info: number_of_singles: 42 number_of_pairs: 17576 duplicated_supercell_ids: # 0 means perfect supercell - 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