# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8904586d-2925-41ae-a59e-67860b394de7/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 Ti2Sn3O10 / Cmm2 (35) / materials id 757375](https://mdr.nims.go.jp/datasets/5c58c48c-bcad-4e64-a08d-b4720f7b54a9) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmm2" number: 35 Hall_symbol: "C 2 -2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.323309855000000, -3.326861825000000, 0.000000000000000 ] # a - 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symbol: O # 78 coordinates: [ 0.750000000000000, 0.309838230660591, 0.305886860445094 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.309704978887632, 0.093514379044965 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.309704978887632, 0.093514379044965 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.000000000000000, 0.186241778217886, 0.500927608132662 ] mass: 15.999400 reduced_to: 41 - symbol: O # 82 coordinates: [ 0.500000000000000, 0.186241778217886, 0.500927608132662 ] mass: 15.999400 reduced_to: 41 - symbol: O # 83 coordinates: [ 0.000000000000000, 0.199228594361402, 0.904832848101313 ] mass: 15.999400 reduced_to: 43 - symbol: O # 84 coordinates: [ 0.500000000000000, 0.199228594361402, 0.904832848101313 ] mass: 15.999400 reduced_to: 43 - symbol: O # 85 coordinates: [ 0.000000000000000, 0.190582190204728, 0.695846490709447 ] mass: 15.999400 reduced_to: 45 - symbol: O # 86 coordinates: [ 0.500000000000000, 0.190582190204728, 0.695846490709447 ] mass: 15.999400 reduced_to: 45 - symbol: O # 87 coordinates: [ 0.000000000000000, 0.190161769339409, 0.305886860445094 ] mass: 15.999400 reduced_to: 47 - symbol: O # 88 coordinates: [ 0.500000000000000, 0.190161769339409, 0.305886860445094 ] mass: 15.999400 reduced_to: 47 - symbol: O # 89 coordinates: [ 0.000000000000000, 0.190295021112368, 0.093514379044965 ] mass: 15.999400 reduced_to: 49 - symbol: O # 90 coordinates: [ 0.500000000000000, 0.190295021112368, 0.093514379044965 ] mass: 15.999400 reduced_to: 49 - symbol: O # 91 coordinates: [ 0.400209136381819, 0.500000000000000, 0.992666204017410 ] mass: 15.999400 reduced_to: 51 - symbol: O # 92 coordinates: [ 0.900209136381819, 0.500000000000000, 0.992666204017410 ] mass: 15.999400 reduced_to: 51 - symbol: O # 93 coordinates: [ 0.404503232163478, 0.500000000000000, 0.805183103300234 ] mass: 15.999400 reduced_to: 53 - symbol: O # 94 coordinates: [ 0.904503232163478, 0.500000000000000, 0.805183103300234 ] mass: 15.999400 reduced_to: 53 - symbol: O # 95 coordinates: [ 0.403050487557162, 0.500000000000000, 0.198885185355591 ] mass: 15.999400 reduced_to: 55 - symbol: O # 96 coordinates: [ 0.903050487557162, 0.500000000000000, 0.198885185355591 ] mass: 15.999400 reduced_to: 55 - symbol: O # 97 coordinates: [ 0.398177635091439, 0.500000000000000, 0.600002867835703 ] mass: 15.999400 reduced_to: 57 - symbol: O # 98 coordinates: [ 0.898177635091439, 0.500000000000000, 0.600002867835703 ] mass: 15.999400 reduced_to: 57 - symbol: O # 99 coordinates: [ 0.398215674580880, 0.500000000000000, 0.402458822642516 ] mass: 15.999400 reduced_to: 59 - symbol: O # 100 coordinates: [ 0.898215674580880, 0.500000000000000, 0.402458822642516 ] mass: 15.999400 reduced_to: 59 - symbol: O # 101 coordinates: [ 0.099790863618181, 0.500000000000000, 0.992666204017410 ] mass: 15.999400 reduced_to: 61 - symbol: O # 102 coordinates: [ 0.599790863618181, 0.500000000000000, 0.992666204017410 ] mass: 15.999400 reduced_to: 61 - symbol: O # 103 coordinates: [ 0.095496767836522, 0.500000000000000, 0.805183103300234 ] mass: 15.999400 reduced_to: 63 - symbol: O # 104 coordinates: [ 0.595496767836522, 0.500000000000000, 0.805183103300234 ] mass: 15.999400 reduced_to: 63 - symbol: O # 105 coordinates: [ 0.101822364908561, 0.500000000000000, 0.600002867835703 ] mass: 15.999400 reduced_to: 65 - symbol: O # 106 coordinates: [ 0.601822364908561, 0.500000000000000, 0.600002867835703 ] mass: 15.999400 reduced_to: 65 - symbol: O # 107 coordinates: [ 0.101784325419120, 0.500000000000000, 0.402458822642516 ] mass: 15.999400 reduced_to: 67 - symbol: O # 108 coordinates: [ 0.601784325419120, 0.500000000000000, 0.402458822642516 ] mass: 15.999400 reduced_to: 67 - symbol: O # 109 coordinates: [ 0.096949512442838, 0.500000000000000, 0.198885185355591 ] mass: 15.999400 reduced_to: 69 - symbol: O # 110 coordinates: [ 0.596949512442838, 0.500000000000000, 0.198885185355591 ] mass: 15.999400 reduced_to: 69 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.813758221782114, 0.500927608132662 ] mass: 15.999400 reduced_to: 71 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.813758221782114, 0.500927608132662 ] mass: 15.999400 reduced_to: 71 - symbol: O # 113 coordinates: [ 0.000000000000000, 0.800771405638597, 0.904832848101313 ] mass: 15.999400 reduced_to: 73 - symbol: O # 114 coordinates: [ 0.500000000000000, 0.800771405638597, 0.904832848101313 ] mass: 15.999400 reduced_to: 73 - symbol: O # 115 coordinates: [ 0.000000000000000, 0.809417809795272, 0.695846490709447 ] mass: 15.999400 reduced_to: 75 - symbol: O # 116 coordinates: [ 0.500000000000000, 0.809417809795272, 0.695846490709447 ] mass: 15.999400 reduced_to: 75 - symbol: O # 117 coordinates: [ 0.000000000000000, 0.809838230660591, 0.305886860445094 ] mass: 15.999400 reduced_to: 77 - symbol: O # 118 coordinates: [ 0.500000000000000, 0.809838230660591, 0.305886860445094 ] mass: 15.999400 reduced_to: 77 - symbol: O # 119 coordinates: [ 0.000000000000000, 0.809704978887632, 0.093514379044965 ] mass: 15.999400 reduced_to: 79 - symbol: O # 120 coordinates: [ 0.500000000000000, 0.809704978887632, 0.093514379044965 ] mass: 15.999400 reduced_to: 79nac: born_effective_charge: - # 1 (Ti) - [ 6.855744389333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.779937689666665, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.022295110000001 ] - # 2 (Ti) - [ 6.375070309333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.333552569666668, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.093813519999999 ] - # 3 (Ti) - [ 6.335984459333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.284617849666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.108238430000001 ] - # 4 (Ti) - [ 5.903043709333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.919135229666668, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.952383710000000 ] - # 5 (Sn) - [ 4.769082269333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.418069119666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.142654570000000 ] - # 6 (Sn) - [ 4.387340959333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.077745579666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.921032600000000 ] - # 7 (Sn) - [ 4.285892219333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.936934459666666, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.875869000000001 ] - # 8 (Sn) - [ 4.712658449333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.353156709666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.872133440000000 ] - # 9 (Sn) - [ 3.973498449333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.877616399666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.915522119999999 ] - # 10 (Sn) - [ 3.758429679333332, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.873182379666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.081878720000000 ] - # 11 (O) - [ -1.321237140666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.349622080333333, 0.011194140000000 ] - [ 0.000000000000000, 0.011214820000000, -3.545973900000000 ] - # 12 (O) - [ -1.320180140666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.649847310333333, 0.841355110000000 ] - [ 0.000000000000000, 0.635336880000000, -2.508673920000000 ] - # 13 (O) - [ -1.373320540666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.034779050333334, -0.627042670000000 ] - [ 0.000000000000000, -0.744795970000000, -3.176200630000000 ] - # 14 (O) - [ -1.367378230666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.033048670333333, 0.573805940000000 ] - [ 0.000000000000000, 0.722057680000000, -3.234499180000000 ] - # 15 (O) - [ -1.373476700666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.112878630333334, -0.589231090000000 ] - [ 0.000000000000000, -0.608591810000000, -3.133133440000000 ] - # 16 (O) - [ -4.634269800666666, 0.000000000000000, 0.894834480000000 ] - [ 0.000000000000000, -1.330730390333333, 0.000000000000000 ] - [ 0.639572540000000, 0.000000000000000, -2.461332410000000 ] - # 17 (O) - [ -3.144468560666667, 0.000000000000000, -0.734178380000000 ] - [ 0.000000000000000, -1.382052620333333, 0.000000000000000 ] - [ -0.644000460000000, 0.000000000000000, -3.054097560000000 ] - # 18 (O) - [ -2.731232220666667, 0.000000000000000, 0.064838060000000 ] - [ 0.000000000000000, -1.382283000333333, 0.000000000000000 ] - [ -0.003166970000000, 0.000000000000000, -2.819699149999999 ] - # 19 (O) - [ -4.213952850666666, 0.000000000000000, -0.149447820000000 ] - [ 0.000000000000000, -1.324943820333333, 0.000000000000000 ] - [ -0.059913530000000, 0.000000000000000, -2.031504910000000 ] - # 20 (O) - [ -4.198856260666667, 0.000000000000000, 0.096985920000000 ] - [ 0.000000000000000, -1.326788420333333, 0.000000000000000 ] - [ 0.042393120000000, 0.000000000000000, -2.027795510000000 ] - # 21 (O) - [ -4.634269800666666, 0.000000000000000, -0.894834480000000 ] - [ 0.000000000000000, -1.330730390333333, 0.000000000000000 ] - [ -0.639572540000000, 0.000000000000000, -2.461332410000000 ] - # 22 (O) - [ -3.144468560666667, 0.000000000000000, 0.734178380000000 ] - [ 0.000000000000000, -1.382052620333333, 0.000000000000000 ] - [ 0.644000460000000, 0.000000000000000, -3.054097560000000 ] - # 23 (O) - [ -4.213952850666666, 0.000000000000000, 0.149447820000000 ] - [ 0.000000000000000, -1.324943820333333, 0.000000000000000 ] - [ 0.059913530000000, 0.000000000000000, -2.031504910000000 ] - # 24 (O) - [ -4.198856260666667, 0.000000000000000, -0.096985920000000 ] - [ 0.000000000000000, -1.326788420333333, 0.000000000000000 ] - [ -0.042393120000000, 0.000000000000000, -2.027795510000000 ] - # 25 (O) - [ -2.731232220666667, 0.000000000000000, -0.064838060000000 ] - [ 0.000000000000000, -1.382283000333333, 0.000000000000000 ] - [ 0.003166970000000, 0.000000000000000, -2.819699149999999 ] - # 26 (O) - [ -1.321237140666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.349622080333333, -0.011194140000000 ] - [ 0.000000000000000, -0.011214820000000, -3.545973900000000 ] - # 27 (O) - [ -1.320180140666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -4.649847310333333, -0.841355110000000 ] - [ 0.000000000000000, -0.635336880000000, -2.508673920000000 ] - # 28 (O) - [ -1.373320540666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.034779050333334, 0.627042670000000 ] - [ 0.000000000000000, 0.744795970000000, -3.176200630000000 ] - # 29 (O) - [ -1.367378230666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.033048670333333, -0.573805940000000 ] - [ 0.000000000000000, -0.722057680000000, -3.234499180000000 ] - # 30 (O) - [ -1.373476700666667, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.112878630333334, 0.589231090000000 ] - [ 0.000000000000000, 0.608591810000000, -3.133133440000000 ] dielectric_constant: - [ 5.562884130000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.245564920000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.105540040000001 ] 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: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 121, 122, 123, 124 ] - atom: 2 pair_distance: 6.64661971 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 125, 126, 127, 128 ] - atom: 3 pair_distance: 6.20181625 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 4 pair_distance: 9.09065885 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136 ] - atom: 5 pair_distance: 6.36788988 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 137, 138, 139, 140 ] - atom: 6 pair_distance: 9.20475829 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 141, 142, 143, 144 ] - atom: 7 pair_distance: 3.62320076 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148 ] - atom: 8 pair_distance: 3.62320076 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 149, 150, 151, 152 ] - atom: 9 pair_distance: 4.70238216 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 153, 154, 155, 156 ] - atom: 10 pair_distance: 4.70238216 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 157, 158, 159, 160 ] - atom: 11 pair_distance: 7.78298932 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 161, 162, 163, 164 ] - atom: 12 pair_distance: 7.78298932 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 165, 166, 167, 168 ] - atom: 13 pair_distance: 7.91595980 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 169, 170, 171, 172 ] - atom: 14 pair_distance: 7.91595980 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 173, 174, 175, 176 ] - atom: 15 pair_distance: 3.62645901 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 177, 178, 179, 180 ] - atom: 16 pair_distance: 7.57157569 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 181, 182, 183, 184 ] - atom: 17 pair_distance: 3.02701836 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 185, 186, 187, 188 ] - atom: 18 pair_distance: 7.30345081 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 189, 190, 191, 192 ] - atom: 19 pair_distance: 3.18528042 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 193, 194, 195, 196 ] - atom: 20 pair_distance: 7.37045215 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 197, 198, 199, 200 ] - atom: 21 pair_distance: 5.82367164 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 201, 202, 203, 204 ] - 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atom: 25 pair_distance: 5.66743358 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 217, 218, 219, 220 ] - atom: 26 pair_distance: 5.66743358 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 221, 222, 223, 224 ] - atom: 27 pair_distance: 3.66903003 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 225, 226, 227, 228 ] - 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[ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1931, 1932, 1933, 1934 ] - atom: 57 pair_distance: 6.46863154 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1935, 1936, 1937, 1938 ] - atom: 58 pair_distance: 7.73538919 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1939, 1940, 1941, 1942 ] - atom: 59 pair_distance: 6.64415754 displacements: - 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atom: 82 pair_distance: 10.25129623 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1955, 1956, 1957, 1958 ] - atom: 83 pair_distance: 1.93564097 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1959, 1960, 1961, 1962 ] - atom: 84 pair_distance: 6.92273497 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1963, 1964, 1965, 1966 ] - atom: 85 pair_distance: 4.83683996 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1967, 1968, 1969, 1970 ] - atom: 86 pair_distance: 8.22025391 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1971, 1972, 1973, 1974 ] - atom: 87 pair_distance: 5.00282241 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1975, 1976, 1977, 1978 ] - atom: 88 pair_distance: 8.31900148 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1979, 1980, 1981, 1982 ] - atom: 89 pair_distance: 1.98614827 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1983, 1984, 1985, 1986 ] - atom: 90 pair_distance: 6.93702663 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1987, 1988, 1989, 1990 ] - atom: 91 pair_distance: 6.27478630 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1991, 1992, 1993, 1994 ] - atom: 92 pair_distance: 3.58182278 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1995, 1996, 1997, 1998 ] - atom: 93 pair_distance: 6.98316888 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1999, 2000, 2001, 2002 ] - atom: 94 pair_distance: 4.63274739 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2003, 2004, 2005, 2006 ] - atom: 95 pair_distance: 7.05969096 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2007, 2008, 2009, 2010 ] - atom: 96 pair_distance: 4.77426979 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2011, 2012, 2013, 2014 ] - atom: 97 pair_distance: 8.77769006 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2015, 2016, 2017, 2018 ] - atom: 98 pair_distance: 7.13185398 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2019, 2020, 2021, 2022 ] - atom: 99 pair_distance: 8.90802106 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2023, 2024, 2025, 2026 ] - atom: 100 pair_distance: 7.29120124 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2027, 2028, 2029, 2030 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_id: 6 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0061719477486387, 0.0030892721784501, 0.0072362599729092 ] - [ -0.0061719477486387, -0.0030892721784501, -0.0072362599729092 ] displacement_ids: [ 2031, 2032 ] - atom: 2 pair_distance: 6.64661971 displacements: - [ 0.0061719477486387, 0.0030892721784501, 0.0072362599729092 ] - [ -0.0061719477486387, -0.0030892721784501, -0.0072362599729092 ] displacement_ids: [ 2033, 2034 ] - atom: 3 pair_distance: 6.20181625 displacements: - [ 0.0061719477486387, 0.0030892721784501, 0.0072362599729092 ] - 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atom: 103 pair_distance: 7.10549271 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11229, 11230, 11231, 11232 ] - atom: 104 pair_distance: 8.81988242 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11233, 11234, 11235, 11236 ] - atom: 105 pair_distance: 7.19885283 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11237, 11238, 11239, 11240 ] - atom: 106 pair_distance: 8.83221285 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11241, 11242, 11243, 11244 ] - atom: 107 pair_distance: 4.78377293 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11245, 11246, 11247, 11248 ] - atom: 108 pair_distance: 7.00540556 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11249, 11250, 11251, 11252 ] - 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atom: 10 pair_distance: 5.67964870 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11297, 11298, 11299, 11300 ] - atom: 11 pair_distance: 7.78032744 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11301, 11302, 11303, 11304 ] - atom: 12 pair_distance: 7.78032744 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11305, 11306, 11307, 11308 ] - 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atom: 25 pair_distance: 8.45646290 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11357, 11358, 11359, 11360 ] - atom: 26 pair_distance: 8.45646290 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11361, 11362, 11363, 11364 ] - atom: 27 pair_distance: 3.70173816 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 11365, 11366, 11367, 11368 ] - 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atom: 89 pair_distance: 7.07916086 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17589, 17590, 17591, 17592, 17593, 17594 ] - atom: 90 pair_distance: 7.07916086 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17595, 17596, 17597, 17598, 17599, 17600 ] - atom: 91 pair_distance: 5.97919247 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17601, 17602, 17603, 17604 ] - atom: 92 pair_distance: 7.30649078 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17605, 17606, 17607, 17608 ] - atom: 93 pair_distance: 4.23487159 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17609, 17610, 17611, 17612 ] - atom: 94 pair_distance: 5.89994845 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17613, 17614, 17615, 17616 ] - atom: 95 pair_distance: 8.68769269 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17617, 17618, 17619, 17620 ] - atom: 96 pair_distance: 9.62330366 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17621, 17622, 17623, 17624 ] - atom: 97 pair_distance: 4.17311157 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17625, 17626, 17627, 17628 ] - atom: 98 pair_distance: 5.95045478 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17629, 17630, 17631, 17632 ] - atom: 99 pair_distance: 6.04711048 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17633, 17634, 17635, 17636 ] - atom: 100 pair_distance: 7.38605951 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17637, 17638, 17639, 17640 ] - atom: 101 pair_distance: 5.97919247 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17641, 17642, 17643, 17644 ] - atom: 102 pair_distance: 7.30649078 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17645, 17646, 17647, 17648 ] - atom: 103 pair_distance: 4.23487159 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17649, 17650, 17651, 17652 ] - atom: 104 pair_distance: 5.89994845 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17653, 17654, 17655, 17656 ] - atom: 105 pair_distance: 4.17311157 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17657, 17658, 17659, 17660 ] - atom: 106 pair_distance: 5.95045478 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17661, 17662, 17663, 17664 ] - atom: 107 pair_distance: 6.04711048 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17665, 17666, 17667, 17668 ] - atom: 108 pair_distance: 7.38605951 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17669, 17670, 17671, 17672 ] - atom: 109 pair_distance: 8.68769269 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17673, 17674, 17675, 17676 ] - atom: 110 pair_distance: 9.62330366 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17677, 17678, 17679, 17680 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 50 paired_with: - atom: 1 pair_distance: 5.66743358 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - 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atom: 10 pair_distance: 8.73618785 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17717, 17718, 17719, 17720 ] - atom: 11 pair_distance: 3.69640276 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17721, 17722, 17723, 17724 ] - atom: 12 pair_distance: 7.60532359 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 17725, 17726, 17727, 17728 ] - 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atom: 68 pair_distance: 7.13939124 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19669, 19670, 19671, 19672 ] - atom: 69 pair_distance: 2.06830231 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19673, 19674, 19675, 19676 ] - atom: 70 pair_distance: 5.59673645 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19677, 19678, 19679, 19680 ] - 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atom: 83 pair_distance: 4.64698958 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19693, 19694, 19695, 19696, 19697, 19698 ] - atom: 84 pair_distance: 4.64698958 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19699, 19700, 19701, 19702, 19703, 19704 ] - atom: 85 pair_distance: 7.16737802 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19705, 19706, 19707, 19708, 19709, 19710 ] - atom: 86 pair_distance: 7.16737802 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19711, 19712, 19713, 19714, 19715, 19716 ] - atom: 87 pair_distance: 4.84138806 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19717, 19718, 19719, 19720, 19721, 19722 ] - atom: 88 pair_distance: 4.84138806 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19723, 19724, 19725, 19726, 19727, 19728 ] - atom: 89 pair_distance: 3.55642794 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19729, 19730, 19731, 19732, 19733, 19734 ] - atom: 90 pair_distance: 3.55642794 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19735, 19736, 19737, 19738, 19739, 19740 ] - atom: 91 pair_distance: 4.19564092 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19741, 19742, 19743, 19744 ] - atom: 92 pair_distance: 5.93611554 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19745, 19746, 19747, 19748 ] - atom: 93 pair_distance: 5.97511772 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19749, 19750, 19751, 19752 ] - atom: 94 pair_distance: 7.25101966 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19753, 19754, 19755, 19756 ] - atom: 95 pair_distance: 4.22188203 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19757, 19758, 19759, 19760 ] - atom: 96 pair_distance: 5.91238167 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19761, 19762, 19763, 19764 ] - atom: 97 pair_distance: 8.63065140 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19765, 19766, 19767, 19768 ] - atom: 98 pair_distance: 9.61671438 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19769, 19770, 19771, 19772 ] - atom: 99 pair_distance: 6.15620960 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19773, 19774, 19775, 19776 ] - atom: 100 pair_distance: 7.47564356 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19777, 19778, 19779, 19780 ] - atom: 101 pair_distance: 4.19564092 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19781, 19782, 19783, 19784 ] - atom: 102 pair_distance: 5.93611554 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19785, 19786, 19787, 19788 ] - atom: 103 pair_distance: 5.97511772 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19789, 19790, 19791, 19792 ] - atom: 104 pair_distance: 7.25101966 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19793, 19794, 19795, 19796 ] - atom: 105 pair_distance: 8.63065140 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19797, 19798, 19799, 19800 ] - atom: 106 pair_distance: 9.61671438 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19801, 19802, 19803, 19804 ] - atom: 107 pair_distance: 6.15620960 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19805, 19806, 19807, 19808 ] - atom: 108 pair_distance: 7.47564356 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19809, 19810, 19811, 19812 ] - atom: 109 pair_distance: 4.22188203 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19813, 19814, 19815, 19816 ] - atom: 110 pair_distance: 5.91238167 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19817, 19818, 19819, 19820 ]- atom: 27 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 56 paired_with: - atom: 1 pair_distance: 3.66903003 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - 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atom: 10 pair_distance: 7.59361285 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19857, 19858, 19859, 19860 ] - atom: 11 pair_distance: 8.43996771 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19861, 19862, 19863, 19864 ] - atom: 12 pair_distance: 10.74293295 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 19865, 19866, 19867, 19868 ] - 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atom: 100 pair_distance: 7.47564356 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 21287, 21288, 21289, 21290 ]- atom: 27 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_id: 60 paired_with: - atom: 1 pair_distance: 3.66903003 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 21291, 21292, 21293, 21294 ] - atom: 3 pair_distance: 8.43856822 displacements: - [ 0.0089423595653328, 0.0044759586017189, 0.0000000000000000 ] - [ -0.0089423595653328, -0.0044759586017189, 0.0000000000000000 ] - 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