# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/06a87d11-b5b1-4ef2-a40f-738b3b048a16/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 Ba3Sr4O7 / Immm (71) / materials id 760515](https://mdr.nims.go.jp/datasets/a02b3b8b-fee5-4b0d-8b1d-3180e3c65898) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Immm" number: 71 Hall_symbol: "-I 2 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -1.875399965000000, 2.662499550000000, 13.184207794999999 ] # a - 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symbol: O # 10 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.222457655805536, 0.222457655805536, 0.000000000000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.777542344194464, 0.777542344194464, 0.000000000000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.073651016911791, 0.073651016911791, 0.000000000000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.926348983088209, 0.926348983088209, 0.000000000000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ -0.000000000000000, 0.187793458969786, 0.037924159553191 ] # a* - [ 0.266609794887140, 0.000000000000000, 0.037924159553191 ] # b* - [ 0.266609794887140, 0.187793458969786, 0.000000000000000 ] # c*unit_cell: lattice: - [ 3.750799930000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 5.324999100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.368415589999998 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.500000000000000, 0.354688751953618 ] mass: 137.327000 reduced_to: 1 - 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[ 7.501599860000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 10.649998200000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 26.368415589999998 ] # c points: - symbol: Ba # 1 coordinates: [ 0.000000000000000, 0.250000000000000, 0.354688751953618 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.500000000000000, 0.250000000000000, 0.354688751953618 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 3 coordinates: [ 0.000000000000000, 0.750000000000000, 0.354688751953618 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 4 coordinates: [ 0.500000000000000, 0.750000000000000, 0.354688751953618 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 5 coordinates: [ 0.250000000000000, 0.000000000000000, 0.145311248046382 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 6 coordinates: [ 0.750000000000000, 0.000000000000000, 0.145311248046382 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 7 coordinates: [ 0.250000000000000, 0.500000000000000, 0.145311248046382 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 8 coordinates: [ 0.750000000000000, 0.500000000000000, 0.145311248046382 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 9 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 10 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 11 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 13 coordinates: [ 0.250000000000000, 0.000000000000000, 0.854688751953618 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 14 coordinates: [ 0.750000000000000, 0.000000000000000, 0.854688751953618 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 15 coordinates: [ 0.250000000000000, 0.500000000000000, 0.854688751953618 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 16 coordinates: [ 0.750000000000000, 0.500000000000000, 0.854688751953618 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 17 coordinates: [ 0.000000000000000, 0.250000000000000, 0.645311248046382 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 18 coordinates: [ 0.500000000000000, 0.250000000000000, 0.645311248046382 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 19 coordinates: [ 0.000000000000000, 0.750000000000000, 0.645311248046382 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 20 coordinates: [ 0.500000000000000, 0.750000000000000, 0.645311248046382 ] mass: 137.327000 reduced_to: 5 - symbol: Ba # 21 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 22 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 23 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Ba # 24 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 137.327000 reduced_to: 9 - symbol: Sr # 25 coordinates: [ 0.250000000000000, 0.000000000000000, 0.285181618718562 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 26 coordinates: [ 0.750000000000000, 0.000000000000000, 0.285181618718562 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 27 coordinates: [ 0.250000000000000, 0.500000000000000, 0.285181618718562 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 28 coordinates: [ 0.750000000000000, 0.500000000000000, 0.285181618718562 ] mass: 87.620000 reduced_to: 25 - symbol: Sr # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.214818381281438 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.214818381281438 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.214818381281438 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.214818381281438 ] mass: 87.620000 reduced_to: 29 - symbol: Sr # 33 coordinates: [ 0.250000000000000, 0.000000000000000, 0.428215306247564 ] mass: 87.620000 reduced_to: 33 - symbol: Sr # 34 coordinates: [ 0.750000000000000, 0.000000000000000, 0.428215306247564 ] mass: 87.620000 reduced_to: 33 - 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symbol: O # 98 coordinates: [ 0.750000000000000, 0.250000000000000, 0.722457655805536 ] mass: 15.999400 reduced_to: 69 - symbol: O # 99 coordinates: [ 0.250000000000000, 0.750000000000000, 0.722457655805536 ] mass: 15.999400 reduced_to: 69 - symbol: O # 100 coordinates: [ 0.750000000000000, 0.750000000000000, 0.722457655805536 ] mass: 15.999400 reduced_to: 69 - symbol: O # 101 coordinates: [ 0.000000000000000, 0.000000000000000, 0.777542344194464 ] mass: 15.999400 reduced_to: 73 - symbol: O # 102 coordinates: [ 0.500000000000000, 0.000000000000000, 0.777542344194464 ] mass: 15.999400 reduced_to: 73 - symbol: O # 103 coordinates: [ 0.000000000000000, 0.500000000000000, 0.777542344194464 ] mass: 15.999400 reduced_to: 73 - symbol: O # 104 coordinates: [ 0.500000000000000, 0.500000000000000, 0.777542344194464 ] mass: 15.999400 reduced_to: 73 - symbol: O # 105 coordinates: [ 0.250000000000000, 0.250000000000000, 0.573651016911791 ] mass: 15.999400 reduced_to: 77 - symbol: O # 106 coordinates: [ 0.750000000000000, 0.250000000000000, 0.573651016911791 ] mass: 15.999400 reduced_to: 77 - symbol: O # 107 coordinates: [ 0.250000000000000, 0.750000000000000, 0.573651016911791 ] mass: 15.999400 reduced_to: 77 - symbol: O # 108 coordinates: [ 0.750000000000000, 0.750000000000000, 0.573651016911791 ] mass: 15.999400 reduced_to: 77 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.000000000000000, 0.926348983088209 ] mass: 15.999400 reduced_to: 81 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.000000000000000, 0.926348983088209 ] mass: 15.999400 reduced_to: 81 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.500000000000000, 0.926348983088209 ] mass: 15.999400 reduced_to: 81 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.500000000000000, 0.926348983088209 ] mass: 15.999400 reduced_to: 81nac: born_effective_charge: - # 1 (Ba) - [ 2.722203670714285, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.806262760714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.795493400714285 ] - # 2 (Ba) - [ 2.722203670714285, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.806262760714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.795493400714285 ] - # 3 (Ba) - [ 2.727736300714287, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.793508940714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.824126050714285 ] - # 4 (Sr) - [ 2.545287830714286, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.417324720714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.477474810714285 ] - # 5 (Sr) - [ 2.545287830714286, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.417324720714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.477474810714285 ] - # 6 (Sr) - [ 2.510108740714286, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.449923520714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.379555070714286 ] - # 7 (Sr) - [ 2.510108740714286, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.449923520714286, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.379555070714286 ] - # 8 (O) - [ -2.444041009285714, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.942686029285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.377013699285714 ] - # 9 (O) - [ -2.444041009285714, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.942686029285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.377013699285714 ] - # 10 (O) - [ -2.443095249285713, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.935101429285715, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.366555139285714 ] - # 11 (O) - [ -2.663649969285715, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.337930289285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.669226079285715 ] - # 12 (O) - [ -2.663649969285715, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.337930289285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.669226079285715 ] - # 13 (O) - [ -2.812229789285715, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.322098439285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.835068959285715 ] - # 14 (O) - [ -2.812229789285715, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.322098439285714, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.835068959285715 ] dielectric_constant: - [ 4.177796410000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.156471320000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.110697299999999 ] 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: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 2 pair_distance: 3.75079993 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 3 pair_distance: 5.32499910 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 4 pair_distance: 6.51337973 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 5 pair_distance: 6.40991040 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: [ 65, 66, 67, 68, 69, 70 ] - atom: 6 pair_distance: 6.40991040 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: [ 71, 72, 73, 74, 75, 76 ] - atom: 9 pair_distance: 9.90337262 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: [ 77, 78, 79, 80, 81, 82 ] - atom: 10 pair_distance: 9.90337262 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: [ 83, 84, 85, 86, 87, 88 ] - atom: 13 pair_distance: 13.58047731 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: [ 89, 90, 91, 92, 93, 94 ] - atom: 14 pair_distance: 13.58047731 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: [ 95, 96, 97, 98, 99, 100 ] - atom: 17 pair_distance: 7.66325476 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 18 pair_distance: 8.53193844 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 19 pair_distance: 9.33172486 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 109, 110, 111, 112 ] - atom: 20 pair_distance: 10.05731520 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 113, 114, 115, 116 ] - atom: 21 pair_distance: 3.83162738 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 117, 118, 119, 120 ] - atom: 22 pair_distance: 5.36189038 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 121, 122, 123, 124 ] - atom: 23 pair_distance: 6.56025791 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 125, 126, 127, 128 ] - atom: 24 pair_distance: 7.55681705 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 25 pair_distance: 3.73699866 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 133, 134, 135, 136, 137, 138 ] - atom: 26 pair_distance: 3.73699866 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: [ 139, 140, 141, 142, 143, 144 ] - atom: 29 pair_distance: 3.68816006 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 145, 146, 147, 148 ] - atom: 30 pair_distance: 5.26032554 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 149, 150, 151, 152 ] - atom: 31 pair_distance: 6.47751033 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 153, 154, 155, 156 ] - atom: 32 pair_distance: 7.48509453 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 157, 158, 159, 160 ] - atom: 33 pair_distance: 3.79010447 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: [ 161, 162, 163, 164, 165, 166 ] - atom: 34 pair_distance: 3.79010447 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: [ 167, 168, 169, 170, 171, 172 ] - atom: 37 pair_distance: 7.45973178 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 173, 174, 175, 176 ] - atom: 38 pair_distance: 8.34961666 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 177, 178, 179, 180 ] - atom: 39 pair_distance: 9.16532671 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 181, 182, 183, 184 ] - atom: 40 pair_distance: 9.90311637 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 185, 186, 187, 188 ] - atom: 41 pair_distance: 11.35141482 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 189, 190, 191, 192 ] - atom: 42 pair_distance: 11.95504573 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 193, 194, 195, 196 ] - atom: 43 pair_distance: 12.53835052 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 197, 198, 199, 200 ] - atom: 44 pair_distance: 13.08735015 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 201, 202, 203, 204 ] - atom: 45 pair_distance: 10.03897163 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: [ 205, 206, 207, 208, 209, 210 ] - atom: 46 pair_distance: 10.03897163 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: [ 211, 212, 213, 214, 215, 216 ] - atom: 49 pair_distance: 11.24542905 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 217, 218, 219, 220 ] - atom: 50 pair_distance: 11.85445801 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 221, 222, 223, 224 ] - atom: 51 pair_distance: 12.44247926 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 225, 226, 227, 228 ] - atom: 52 pair_distance: 12.99552962 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 229, 230, 231, 232 ] - atom: 53 pair_distance: 6.58601963 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 233, 234, 235, 236, 237, 238 ] - atom: 54 pair_distance: 6.58601963 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: [ 239, 240, 241, 242, 243, 244 ] - atom: 57 pair_distance: 5.96169236 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 245, 246, 247, 248 ] - atom: 58 pair_distance: 5.96169236 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 249, 250, 251, 252 ] - atom: 59 pair_distance: 7.99358438 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 253, 254, 255, 256 ] - atom: 60 pair_distance: 7.99358438 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 257, 258, 259, 260 ] - atom: 61 pair_distance: 2.66607761 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: [ 261, 262, 263, 264, 265, 266 ] - atom: 62 pair_distance: 4.60178986 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: [ 267, 268, 269, 270, 271, 272 ] - atom: 65 pair_distance: 9.53875702 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 273, 274, 275, 276 ] - atom: 66 pair_distance: 9.53875702 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 277, 278, 279, 280 ] - atom: 67 pair_distance: 10.92444511 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 281, 282, 283, 284 ] - atom: 68 pair_distance: 10.92444511 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 285, 286, 287, 288 ] - atom: 69 pair_distance: 4.38704360 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: 67 pair_distance: 10.92444511 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1735, 1736, 1737, 1738 ] - atom: 69 pair_distance: 4.38704360 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1739, 1740, 1741, 1742 ] - atom: 70 pair_distance: 5.77188459 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1743, 1744, 1745, 1746 ] - atom: 73 pair_distance: 2.76680516 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1747, 1748, 1749, 1750 ] - atom: 75 pair_distance: 6.00090212 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1751, 1752, 1753, 1754 ] - atom: 77 pair_distance: 7.87430679 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1755, 1756, 1757, 1758 ] - atom: 78 pair_distance: 8.72199562 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1759, 1760, 1761, 1762 ] - atom: 81 pair_distance: 2.66225235 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1763, 1764, 1765, 1766 ] - atom: 83 pair_distance: 5.95341943 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1767, 1768, 1769, 1770 ] - atom: 85 pair_distance: 7.98230321 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1771, 1772, 1773, 1774 ] - atom: 86 pair_distance: 8.81961817 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1775, 1776, 1777, 1778 ] - atom: 89 pair_distance: 13.18023464 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1779, 1780, 1781, 1782 ] - atom: 91 pair_distance: 14.21528053 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1783, 1784, 1785, 1786 ] - atom: 93 pair_distance: 4.66586243 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1787, 1788, 1789, 1790 ] - atom: 94 pair_distance: 5.98654928 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1791, 1792, 1793, 1794 ] - atom: 97 pair_distance: 9.87716089 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1795, 1796, 1797, 1798 ] - atom: 99 pair_distance: 11.22113732 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1799, 1800, 1801, 1802 ] - atom: 101 pair_distance: 11.46346114 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1803, 1804, 1805, 1806 ] - atom: 102 pair_distance: 12.06148587 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1807, 1808, 1809, 1810 ] - atom: 105 pair_distance: 6.07063408 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1811, 1812, 1813, 1814 ] - atom: 107 pair_distance: 8.07516028 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1815, 1816, 1817, 1818 ] - atom: 109 pair_distance: 11.60421562 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1819, 1820, 1821, 1822 ] - atom: 110 pair_distance: 12.19534010 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1823, 1824, 1825, 1826 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_id: 6 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1827, 1828 ] - atom: 2 pair_distance: 3.75079993 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1829, 1830 ] - atom: 3 pair_distance: 5.32499910 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1831, 1832 ] - atom: 4 pair_distance: 6.51337973 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1833, 1834 ] - atom: 5 pair_distance: 6.40991040 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 ] - 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[ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1861, 1862 ] - atom: 22 pair_distance: 5.36189038 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1863, 1864 ] - atom: 23 pair_distance: 6.56025791 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1865, 1866 ] - atom: 24 pair_distance: 7.55681705 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1867, 1868 ] - atom: 25 pair_distance: 3.73699866 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1881, 1882 ] - atom: 33 pair_distance: 3.79010447 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: [ 1883, 1884, 1885, 1886, 1887, 1888 ] - atom: 37 pair_distance: 7.45973178 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1889, 1890 ] - atom: 38 pair_distance: 8.34961666 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1891, 1892 ] - atom: 39 pair_distance: 9.16532671 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1893, 1894 ] - atom: 40 pair_distance: 9.90311637 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1895, 1896 ] - atom: 41 pair_distance: 11.35141482 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1897, 1898 ] - atom: 42 pair_distance: 11.95504573 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1899, 1900 ] - atom: 43 pair_distance: 12.53835052 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1901, 1902 ] - atom: 44 pair_distance: 13.08735015 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1903, 1904 ] - atom: 45 pair_distance: 10.03897163 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: [ 1905, 1906, 1907, 1908, 1909, 1910 ] - atom: 49 pair_distance: 11.24542905 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1911, 1912 ] - atom: 50 pair_distance: 11.85445801 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1913, 1914 ] - atom: 51 pair_distance: 12.44247926 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1915, 1916 ] - atom: 52 pair_distance: 12.99552962 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 1917, 1918 ] - atom: 53 pair_distance: 6.58601963 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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[ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1933, 1934, 1935, 1936 ] - atom: 62 pair_distance: 4.60178986 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1937, 1938, 1939, 1940 ] - atom: 65 pair_distance: 9.53875702 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1941, 1942, 1943, 1944 ] - atom: 67 pair_distance: 10.92444511 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1945, 1946, 1947, 1948 ] - atom: 69 pair_distance: 4.38704360 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1949, 1950, 1951, 1952 ] - atom: 70 pair_distance: 5.77188459 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1953, 1954, 1955, 1956 ] - atom: 73 pair_distance: 2.76680516 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1957, 1958, 1959, 1960 ] - atom: 75 pair_distance: 6.00090212 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1961, 1962, 1963, 1964 ] - atom: 77 pair_distance: 7.87430679 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1965, 1966, 1967, 1968 ] - atom: 78 pair_distance: 8.72199562 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1969, 1970, 1971, 1972 ] - atom: 81 pair_distance: 2.66225235 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1973, 1974, 1975, 1976 ] - atom: 83 pair_distance: 5.95341943 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1977, 1978, 1979, 1980 ] - atom: 85 pair_distance: 7.98230321 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1981, 1982, 1983, 1984 ] - atom: 86 pair_distance: 8.81961817 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1985, 1986, 1987, 1988 ] - atom: 89 pair_distance: 13.18023464 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1989, 1990, 1991, 1992 ] - atom: 91 pair_distance: 14.21528053 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1993, 1994, 1995, 1996 ] - atom: 93 pair_distance: 4.66586243 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 1997, 1998, 1999, 2000 ] - atom: 94 pair_distance: 5.98654928 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2001, 2002, 2003, 2004 ] - atom: 97 pair_distance: 9.87716089 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2005, 2006, 2007, 2008 ] - atom: 99 pair_distance: 11.22113732 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2009, 2010, 2011, 2012 ] - atom: 101 pair_distance: 11.46346114 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2013, 2014, 2015, 2016 ] - atom: 102 pair_distance: 12.06148587 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2017, 2018, 2019, 2020 ] - atom: 105 pair_distance: 6.07063408 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2021, 2022, 2023, 2024 ] - atom: 107 pair_distance: 8.07516028 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2025, 2026, 2027, 2028 ] - atom: 109 pair_distance: 11.60421562 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2029, 2030, 2031, 2032 ] - atom: 110 pair_distance: 12.19534010 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2033, 2034, 2035, 2036 ]- atom: 9 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 7 paired_with: - atom: 1 pair_distance: 9.90337262 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 58 pair_distance: 5.89912696 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2939, 2940, 2941, 2942 ] - atom: 61 pair_distance: 9.67417972 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2943, 2944, 2945, 2946 ] - atom: 63 pair_distance: 11.04288769 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2947, 2948, 2949, 2950 ] - atom: 65 pair_distance: 2.66249955 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2951, 2952, 2953, 2954 ] - atom: 66 pair_distance: 4.59971781 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2955, 2956, 2957, 2958 ] - atom: 69 pair_distance: 6.15835942 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2959, 2960, 2961, 2962 ] - atom: 71 pair_distance: 8.14131477 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2963, 2964, 2965, 2966 ] - atom: 73 pair_distance: 7.78762981 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2967, 2968, 2969, 2970 ] - atom: 74 pair_distance: 8.64382312 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2971, 2972, 2973, 2974 ] - atom: 77 pair_distance: 2.69976378 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2975, 2976, 2977, 2978 ] - atom: 79 pair_distance: 5.97028809 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2979, 2980, 2981, 2982 ] - atom: 81 pair_distance: 11.55312845 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2983, 2984, 2985, 2986 ] - atom: 82 pair_distance: 12.14673936 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2987, 2988, 2989, 2990 ] - atom: 85 pair_distance: 9.67417972 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2991, 2992, 2993, 2994 ] - atom: 87 pair_distance: 11.04288769 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2995, 2996, 2997, 2998 ] - atom: 89 pair_distance: 4.55315262 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 2999, 3000, 3001, 3002 ] - atom: 90 pair_distance: 5.89912696 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3003, 3004, 3005, 3006 ] - atom: 93 pair_distance: 13.31692383 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3007, 3008, 3009, 3010 ] - atom: 95 pair_distance: 14.34210848 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3011, 3012, 3013, 3014 ] - atom: 97 pair_distance: 7.78762981 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3015, 3016, 3017, 3018 ] - atom: 98 pair_distance: 8.64382312 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3019, 3020, 3021, 3022 ] - atom: 101 pair_distance: 6.15835942 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3023, 3024, 3025, 3026 ] - atom: 103 pair_distance: 8.14131477 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3027, 3028, 3029, 3030 ] - atom: 105 pair_distance: 11.55312845 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3031, 3032, 3033, 3034 ] - atom: 106 pair_distance: 12.14673936 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3035, 3036, 3037, 3038 ] - atom: 109 pair_distance: 2.69976378 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3039, 3040, 3041, 3042 ] - atom: 111 pair_distance: 5.97028809 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 3043, 3044, 3045, 3046 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_id: 12 paired_with: - 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atom: 25 pair_distance: 7.51978744 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 3089, 3090 ] - atom: 26 pair_distance: 8.40331502 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 3091, 3092 ] - atom: 27 pair_distance: 9.21427255 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 3093, 3094 ] - atom: 28 pair_distance: 9.94843298 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 3095, 3096 ] - atom: 29 pair_distance: 6.53388757 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 97 pair_distance: 11.83368813 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5003, 5004, 5005, 5006 ] - atom: 98 pair_distance: 12.41389040 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5007, 5008, 5009, 5010 ] - atom: 101 pair_distance: 13.11752644 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5011, 5012, 5013, 5014 ] - atom: 103 pair_distance: 14.15715774 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5015, 5016, 5017, 5018 ] - atom: 105 pair_distance: 8.05899849 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5019, 5020, 5021, 5022 ] - atom: 106 pair_distance: 8.88909201 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5023, 5024, 5025, 5026 ] - atom: 109 pair_distance: 9.64591591 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5027, 5028, 5029, 5030 ] - atom: 111 pair_distance: 11.01813547 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 5031, 5032, 5033, 5034 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_id: 18 paired_with: - atom: 1 pair_distance: 3.73699866 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 13 pair_distance: 11.35141482 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 5057, 5058 ] - atom: 14 pair_distance: 11.95504573 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 5059, 5060 ] - atom: 15 pair_distance: 12.53835052 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 5061, 5062 ] - atom: 16 pair_distance: 13.08735015 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 5063, 5064 ] - atom: 17 pair_distance: 10.03897163 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 109 pair_distance: 13.26820410 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 7015, 7016, 7017, 7018 ] - atom: 111 pair_distance: 14.29688272 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 7019, 7020, 7021, 7022 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_id: 24 paired_with: - atom: 1 pair_distance: 3.79010447 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 13 pair_distance: 11.24542905 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 7045, 7046 ] - atom: 14 pair_distance: 11.85445801 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 7047, 7048 ] - atom: 15 pair_distance: 12.44247926 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 7049, 7050 ] - atom: 16 pair_distance: 12.99552962 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 7051, 7052 ] - atom: 17 pair_distance: 6.58601963 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 60 pair_distance: 6.51337973 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 8919, 8920 ] - atom: 61 pair_distance: 6.64925108 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: [ 8921, 8922, 8923, 8924, 8925, 8926 ] - atom: 65 pair_distance: 3.69354775 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 8927, 8928 ] - atom: 66 pair_distance: 5.26410439 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - 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atom: 73 pair_distance: 3.62480413 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 8941, 8942 ] - atom: 74 pair_distance: 5.21610056 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 8943, 8944 ] - atom: 75 pair_distance: 6.44164734 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 8945, 8946 ] - atom: 76 pair_distance: 7.45408080 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 8947, 8948 ] - atom: 77 pair_distance: 3.69780151 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 97 pair_distance: 11.01189962 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 8983, 8984 ] - atom: 98 pair_distance: 11.63316094 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 8985, 8986 ] - atom: 99 pair_distance: 12.23182524 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 8987, 8988 ] - atom: 100 pair_distance: 12.79398487 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 8989, 8990 ] - atom: 101 pair_distance: 10.09892209 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 43 pair_distance: 10.92905794 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9095, 9096, 9097, 9098 ] - atom: 45 pair_distance: 11.52509392 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9099, 9100, 9101, 9102 ] - atom: 46 pair_distance: 12.12007797 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9103, 9104, 9105, 9106 ] - atom: 49 pair_distance: 5.89278793 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9107, 9108, 9109, 9110 ] - atom: 51 pair_distance: 7.94232743 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9111, 9112, 9113, 9114 ] - atom: 53 pair_distance: 11.69073025 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 9115, 9116, 9117, 9118 ] - 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atom: 60 pair_distance: 6.51337973 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 9129, 9130 ] - atom: 61 pair_distance: 6.64925108 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: [ 9131, 9132, 9133, 9134, 9135, 9136 ] - atom: 65 pair_distance: 3.69354775 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 9137, 9138 ] - atom: 66 pair_distance: 5.26410439 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - 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atom: 73 pair_distance: 3.62480413 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 9151, 9152 ] - atom: 74 pair_distance: 5.21610056 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 9153, 9154 ] - atom: 75 pair_distance: 6.44164734 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 9155, 9156 ] - atom: 76 pair_distance: 7.45408080 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 9157, 9158 ] - atom: 77 pair_distance: 3.69780151 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 97 pair_distance: 11.01189962 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 9193, 9194 ] - atom: 98 pair_distance: 11.63316094 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 9195, 9196 ] - atom: 99 pair_distance: 12.23182524 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 9197, 9198 ] - atom: 100 pair_distance: 12.79398487 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 9199, 9200 ] - atom: 101 pair_distance: 10.09892209 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 60 pair_distance: 7.48775070 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10139, 10140 ] - atom: 61 pair_distance: 10.03387547 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: [ 10141, 10142, 10143, 10144, 10145, 10146 ] - atom: 65 pair_distance: 0.00000000 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10147, 10148 ] - atom: 66 pair_distance: 3.75079993 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10149, 10150 ] - atom: 67 pair_distance: 5.32499910 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10151, 10152 ] - atom: 68 pair_distance: 6.51337973 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10153, 10154 ] - atom: 69 pair_distance: 6.70926930 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: [ 10155, 10156, 10157, 10158, 10159, 10160 ] - atom: 73 pair_distance: 7.31835188 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10161, 10162 ] - atom: 74 pair_distance: 8.22354998 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10163, 10164 ] - atom: 75 pair_distance: 9.05062924 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10165, 10166 ] - atom: 76 pair_distance: 9.79706026 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10167, 10168 ] - atom: 77 pair_distance: 3.79178432 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10191, 10192 ] - atom: 91 pair_distance: 6.48057948 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10193, 10194 ] - atom: 92 pair_distance: 7.48775070 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10195, 10196 ] - atom: 93 pair_distance: 13.58047731 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: [ 10197, 10198, 10199, 10200, 10201, 10202 ] - atom: 97 pair_distance: 7.31835188 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10203, 10204 ] - atom: 98 pair_distance: 8.22354998 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10205, 10206 ] - atom: 99 pair_distance: 9.05062924 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10207, 10208 ] - atom: 100 pair_distance: 9.79706026 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10209, 10210 ] - atom: 101 pair_distance: 6.70926930 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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[ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10255, 10256, 10257, 10258 ] - atom: 14 pair_distance: 5.98654928 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10259, 10260, 10261, 10262 ] - atom: 17 pair_distance: 9.53875702 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10263, 10264, 10265, 10266 ] - atom: 19 pair_distance: 10.92444511 displacements: - 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atom: 25 pair_distance: 7.97722427 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10279, 10280, 10281, 10282 ] - atom: 26 pair_distance: 8.81502167 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10283, 10284, 10285, 10286 ] - atom: 29 pair_distance: 5.96680677 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10287, 10288, 10289, 10290 ] - atom: 31 pair_distance: 7.99739948 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10291, 10292, 10293, 10294 ] - atom: 33 pair_distance: 11.60102131 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10295, 10296, 10297, 10298 ] - atom: 34 pair_distance: 12.19230067 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10299, 10300, 10301, 10302 ] - atom: 37 pair_distance: 2.66458271 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10303, 10304, 10305, 10306 ] - atom: 39 pair_distance: 5.95446189 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10307, 10308, 10309, 10310 ] - atom: 41 pair_distance: 5.96680677 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10311, 10312, 10313, 10314 ] - atom: 43 pair_distance: 7.99739948 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10315, 10316, 10317, 10318 ] - atom: 45 pair_distance: 7.97722427 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10319, 10320, 10321, 10322 ] - atom: 46 pair_distance: 8.81502167 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10323, 10324, 10325, 10326 ] - atom: 49 pair_distance: 2.66458271 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10327, 10328, 10329, 10330 ] - atom: 51 pair_distance: 5.95446189 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10331, 10332, 10333, 10334 ] - atom: 53 pair_distance: 11.60102131 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 10335, 10336, 10337, 10338 ] - 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atom: 60 pair_distance: 7.48775070 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10349, 10350 ] - atom: 61 pair_distance: 10.03387547 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: [ 10351, 10352, 10353, 10354, 10355, 10356 ] - atom: 65 pair_distance: 0.00000000 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10357, 10358 ] - atom: 66 pair_distance: 3.75079993 displacements: - 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atom: 73 pair_distance: 7.31835188 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10371, 10372 ] - atom: 74 pair_distance: 8.22354998 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10373, 10374 ] - atom: 75 pair_distance: 9.05062924 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10375, 10376 ] - atom: 76 pair_distance: 9.79706026 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10377, 10378 ] - atom: 77 pair_distance: 3.79178432 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 97 pair_distance: 7.31835188 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10413, 10414 ] - atom: 98 pair_distance: 8.22354998 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10415, 10416 ] - atom: 99 pair_distance: 9.05062924 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10417, 10418 ] - atom: 100 pair_distance: 9.79706026 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 10419, 10420 ] - atom: 101 pair_distance: 6.70926930 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 18 pair_distance: 12.06148587 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12045, 12046, 12047, 12048 ] - atom: 21 pair_distance: 7.78762981 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12049, 12050, 12051, 12052 ] - atom: 22 pair_distance: 8.64382312 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12053, 12054, 12055, 12056 ] - 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atom: 30 pair_distance: 4.60412644 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12069, 12070, 12071, 12072 ] - atom: 33 pair_distance: 5.74048869 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12073, 12074, 12075, 12076 ] - atom: 35 pair_distance: 7.82999526 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12077, 12078, 12079, 12080 ] - atom: 37 pair_distance: 4.78264474 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12081, 12082, 12083, 12084 ] - atom: 38 pair_distance: 6.07800879 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12085, 12086, 12087, 12088 ] - atom: 41 pair_distance: 11.83368813 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12089, 12090, 12091, 12092 ] - atom: 42 pair_distance: 12.41389040 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12093, 12094, 12095, 12096 ] - atom: 45 pair_distance: 13.11752644 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12097, 12098, 12099, 12100 ] - atom: 47 pair_distance: 14.15715774 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12101, 12102, 12103, 12104 ] - atom: 49 pair_distance: 8.20282880 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12105, 12106, 12107, 12108 ] - atom: 50 pair_distance: 9.01969514 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12109, 12110, 12111, 12112 ] - atom: 53 pair_distance: 9.40017765 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12113, 12114, 12115, 12116 ] - atom: 55 pair_distance: 10.80365472 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12117, 12118, 12119, 12120 ] - atom: 57 pair_distance: 3.91470965 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: [ 12121, 12122, 12123, 12124, 12125, 12126 ] - atom: 61 pair_distance: 3.62480413 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 12127, 12128 ] - atom: 62 pair_distance: 5.21610056 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 12129, 12130 ] - atom: 63 pair_distance: 6.44164734 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 12131, 12132 ] - atom: 64 pair_distance: 7.45408080 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 12133, 12134 ] - atom: 65 pair_distance: 6.70926930 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 ] - 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atom: 13 pair_distance: 9.87716089 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12243, 12244, 12245, 12246 ] - atom: 15 pair_distance: 11.22113732 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12247, 12248, 12249, 12250 ] - atom: 17 pair_distance: 11.46346114 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12251, 12252, 12253, 12254 ] - atom: 18 pair_distance: 12.06148587 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12255, 12256, 12257, 12258 ] - atom: 21 pair_distance: 7.78762981 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12259, 12260, 12261, 12262 ] - atom: 22 pair_distance: 8.64382312 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12263, 12264, 12265, 12266 ] - atom: 25 pair_distance: 2.50052285 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12267, 12268, 12269, 12270 ] - atom: 27 pair_distance: 5.88287599 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12271, 12272, 12273, 12274 ] - atom: 29 pair_distance: 2.67010864 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12275, 12276, 12277, 12278 ] - atom: 30 pair_distance: 4.60412644 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12279, 12280, 12281, 12282 ] - atom: 33 pair_distance: 5.74048869 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12283, 12284, 12285, 12286 ] - atom: 35 pair_distance: 7.82999526 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12287, 12288, 12289, 12290 ] - atom: 37 pair_distance: 4.78264474 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12291, 12292, 12293, 12294 ] - atom: 38 pair_distance: 6.07800879 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12295, 12296, 12297, 12298 ] - atom: 41 pair_distance: 11.83368813 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12299, 12300, 12301, 12302 ] - atom: 42 pair_distance: 12.41389040 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12303, 12304, 12305, 12306 ] - atom: 45 pair_distance: 13.11752644 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12307, 12308, 12309, 12310 ] - atom: 47 pair_distance: 14.15715774 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12311, 12312, 12313, 12314 ] - atom: 49 pair_distance: 8.20282880 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12315, 12316, 12317, 12318 ] - atom: 50 pair_distance: 9.01969514 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12319, 12320, 12321, 12322 ] - atom: 53 pair_distance: 9.40017765 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12323, 12324, 12325, 12326 ] - atom: 55 pair_distance: 10.80365472 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 12327, 12328, 12329, 12330 ] - atom: 57 pair_distance: 3.91470965 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: [ 12331, 12332, 12333, 12334, 12335, 12336 ] - atom: 61 pair_distance: 3.62480413 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 12337, 12338 ] - atom: 62 pair_distance: 5.21610056 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 12339, 12340 ] - atom: 63 pair_distance: 6.44164734 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 12341, 12342 ] - atom: 64 pair_distance: 7.45408080 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 12343, 12344 ] - atom: 65 pair_distance: 6.70926930 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 ] - 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atom: 49 pair_distance: 4.66855790 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14093, 14094, 14095, 14096 ] - atom: 50 pair_distance: 5.98865035 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14097, 14098, 14099, 14100 ] - atom: 53 pair_distance: 13.26820410 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14101, 14102, 14103, 14104 ] - atom: 55 pair_distance: 14.29688272 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14105, 14106, 14107, 14108 ] - atom: 57 pair_distance: 3.69780151 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: [ 14109, 14110, 14111, 14112, 14113, 14114 ] - atom: 61 pair_distance: 7.54859943 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14115, 14116 ] - atom: 62 pair_distance: 8.42910751 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14117, 14118 ] - atom: 63 pair_distance: 9.23780108 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14119, 14120 ] - atom: 64 pair_distance: 9.97022913 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14121, 14122 ] - atom: 65 pair_distance: 3.79178432 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 ] - 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atom: 73 pair_distance: 6.28574073 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: [ 14137, 14138, 14139, 14140, 14141, 14142 ] - atom: 77 pair_distance: 0.00000000 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14143, 14144 ] - atom: 78 pair_distance: 3.75079993 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14145, 14146 ] - atom: 79 pair_distance: 5.32499910 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14147, 14148 ] - atom: 80 pair_distance: 6.51337973 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14149, 14150 ] - atom: 81 pair_distance: 9.85381341 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: [ 14151, 14152, 14153, 14154, 14155, 14156 ] - atom: 85 pair_distance: 11.43272067 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - 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atom: 103 pair_distance: 9.45088229 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14189, 14190 ] - atom: 104 pair_distance: 10.16797307 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14191, 14192 ] - atom: 105 pair_distance: 13.58047731 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: [ 14193, 14194, 14195, 14196, 14197, 14198 ] - atom: 109 pair_distance: 3.88412125 displacements: - 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atom: 7 pair_distance: 5.95341943 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14219, 14220, 14221, 14222 ] - atom: 9 pair_distance: 2.69976378 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14223, 14224, 14225, 14226 ] - atom: 11 pair_distance: 5.97028809 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14227, 14228, 14229, 14230 ] - atom: 13 pair_distance: 6.07063408 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14231, 14232, 14233, 14234 ] - atom: 15 pair_distance: 8.07516028 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14235, 14236, 14237, 14238 ] - atom: 17 pair_distance: 11.60421562 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14239, 14240, 14241, 14242 ] - atom: 18 pair_distance: 12.19534010 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14243, 14244, 14245, 14246 ] - atom: 21 pair_distance: 11.55312845 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14247, 14248, 14249, 14250 ] - atom: 22 pair_distance: 12.14673936 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14251, 14252, 14253, 14254 ] - atom: 25 pair_distance: 5.88456978 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14255, 14256, 14257, 14258 ] - atom: 27 pair_distance: 7.93623191 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14259, 14260, 14261, 14262 ] - atom: 29 pair_distance: 4.57655611 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14263, 14264, 14265, 14266 ] - atom: 30 pair_distance: 5.91720930 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14267, 14268, 14269, 14270 ] - atom: 33 pair_distance: 9.53553921 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14271, 14272, 14273, 14274 ] - atom: 35 pair_distance: 10.92163557 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14275, 14276, 14277, 14278 ] - atom: 37 pair_distance: 2.66295431 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14279, 14280, 14281, 14282 ] - atom: 38 pair_distance: 4.59998106 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14283, 14284, 14285, 14286 ] - atom: 41 pair_distance: 8.05899849 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14287, 14288, 14289, 14290 ] - 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atom: 49 pair_distance: 4.66855790 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14303, 14304, 14305, 14306 ] - atom: 50 pair_distance: 5.98865035 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14307, 14308, 14309, 14310 ] - atom: 53 pair_distance: 13.26820410 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14311, 14312, 14313, 14314 ] - atom: 55 pair_distance: 14.29688272 displacements: - [ 0.0057586077957655, 0.0081754777386125, 0.0000000000000000 ] - [ -0.0057586077957655, -0.0081754777386125, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 14315, 14316, 14317, 14318 ] - atom: 57 pair_distance: 3.69780151 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: [ 14319, 14320, 14321, 14322, 14323, 14324 ] - atom: 61 pair_distance: 7.54859943 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14325, 14326 ] - atom: 62 pair_distance: 8.42910751 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14327, 14328 ] - atom: 63 pair_distance: 9.23780108 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14329, 14330 ] - atom: 64 pair_distance: 9.97022913 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14331, 14332 ] - atom: 65 pair_distance: 3.79178432 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 ] - 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atom: 73 pair_distance: 6.28574073 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: [ 14347, 14348, 14349, 14350, 14351, 14352 ] - atom: 77 pair_distance: 0.00000000 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14353, 14354 ] - atom: 78 pair_distance: 3.75079993 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14355, 14356 ] - atom: 79 pair_distance: 5.32499910 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14357, 14358 ] - atom: 80 pair_distance: 6.51337973 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14359, 14360 ] - atom: 81 pair_distance: 9.85381341 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: [ 14361, 14362, 14363, 14364, 14365, 14366 ] - atom: 85 pair_distance: 11.43272067 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14367, 14368 ] - atom: 86 pair_distance: 12.03227335 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14369, 14370 ] - atom: 87 pair_distance: 12.61200687 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14371, 14372 ] - atom: 88 pair_distance: 13.15793363 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14373, 14374 ] - atom: 89 pair_distance: 6.50892545 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - 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[ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14387, 14388 ] - atom: 97 pair_distance: 9.81637757 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: [ 14389, 14390, 14391, 14392, 14393, 14394 ] - atom: 101 pair_distance: 7.80791654 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14395, 14396 ] - atom: 102 pair_distance: 8.66210487 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14397, 14398 ] - atom: 103 pair_distance: 9.45088229 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14399, 14400 ] - atom: 104 pair_distance: 10.16797307 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14401, 14402 ] - atom: 105 pair_distance: 13.58047731 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: [ 14403, 14404, 14405, 14406, 14407, 14408 ] - atom: 109 pair_distance: 3.88412125 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14409, 14410 ] - atom: 110 pair_distance: 5.39952757 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14411, 14412 ] - atom: 111 pair_distance: 6.59105555 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14413, 14414 ] - atom: 112 pair_distance: 7.58356864 displacements: - [ 0.0025506355064385, 0.0036211293669863, 0.0089655831166101 ] - [ -0.0025506355064385, -0.0036211293669863, -0.0089655831166101 ] displacement_ids: [ 14415, 14416 ]displacement_pair_info: number_of_singles: 48 number_of_pairs: 14368 duplicated_supercell_ids: # 0 means perfect supercell - [ 2037, 77 ] - [ 2237, 78 ] - [ 2437, 79 ] - [ 2637, 80 ] - 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