# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/8a0a9a2a-85b8-4111-b5b1-591ca6855dd7/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 Ba11(CdSb2)6 / C2/m (12) / materials id 570121](https://mdr.nims.go.jp/datasets/76884a6c-6d4b-4d79-b8ff-3b52220bc89d) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: Ba # 9 coordinates: [ 0.873766155519614, 0.873766155519614, 0.979566353533549 ] mass: 137.327000 - symbol: Ba # 10 coordinates: [ 0.981586161405343, 0.981586161405343, 0.320861095605233 ] mass: 137.327000 - symbol: Ba # 11 coordinates: [ 0.720022289984208, 0.720022289984208, 0.865656605512157 ] mass: 137.327000 - symbol: Cd # 12 coordinates: [ 0.399978630588081, 0.399978630588081, 0.255585088616455 ] mass: 112.411000 - symbol: Cd # 13 coordinates: [ 0.781711299969208, 0.781711299969208, 0.328621584329343 ] mass: 112.411000 - symbol: Cd # 14 coordinates: [ 0.545629016696188, 0.545629016696188, 0.244667125289035 ] mass: 112.411000 - symbol: Cd # 15 coordinates: [ 0.218288700030792, 0.218288700030792, 0.671378415670657 ] mass: 112.411000 - symbol: Cd # 16 coordinates: [ 0.454370983303812, 0.454370983303812, 0.755332874710965 ] mass: 112.411000 - symbol: Cd # 17 coordinates: [ 0.600021369411919, 0.600021369411919, 0.744414911383545 ] mass: 112.411000 - symbol: Sb # 18 coordinates: [ 0.453134640637318, 0.453134640637318, 0.120776036139345 ] mass: 121.760000 - 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symbol: Sb # 29 coordinates: [ 0.294009781105932, 0.294009781105932, 0.856298636897454 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.029485016516368, -0.204305283144823, 0.010545750370077 ] # a* - [ 0.029485016516368, 0.204305283144823, 0.010545750370077 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.081084599955585 ] # c*unit_cell: lattice: - [ 33.915531281621554, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.894636030000000, 0.000000000000000 ] # b - [ -4.411006859014284, 0.000000000000000, 12.332798096651612 ] # c points: - symbol: Ba # 1 coordinates: [ 0.613387189809686, 0.500000000000000, 0.509281112234926 ] mass: 137.327000 reduced_to: 1 - symbol: Ba # 2 coordinates: [ 0.626233844480386, 0.500000000000000, 0.020433646466451 ] mass: 137.327000 reduced_to: 2 - symbol: Ba # 3 coordinates: [ 0.518413838594657, 0.500000000000000, 0.679138904394767 ] mass: 137.327000 reduced_to: 3 - symbol: Ba # 4 coordinates: [ 0.779977710015792, 0.500000000000000, 0.134343394487843 ] mass: 137.327000 reduced_to: 4 - 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symbol: Cd # 62 coordinates: [ 0.045629016696188, 0.750000000000000, 0.244667125289035 ] mass: 112.411000 reduced_to: 49 - symbol: Cd # 63 coordinates: [ 0.218288700030792, 0.000000000000000, 0.671378415670657 ] mass: 112.411000 reduced_to: 51 - symbol: Cd # 64 coordinates: [ 0.218288700030792, 0.500000000000000, 0.671378415670657 ] mass: 112.411000 reduced_to: 51 - symbol: Cd # 65 coordinates: [ 0.454370983303812, 0.000000000000000, 0.755332874710965 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 66 coordinates: [ 0.454370983303812, 0.500000000000000, 0.755332874710965 ] mass: 112.411000 reduced_to: 53 - symbol: Cd # 67 coordinates: [ 0.100021369411918, 0.250000000000000, 0.744414911383545 ] mass: 112.411000 reduced_to: 55 - symbol: Cd # 68 coordinates: [ 0.100021369411918, 0.750000000000000, 0.744414911383545 ] mass: 112.411000 reduced_to: 55 - symbol: Sb # 69 coordinates: [ 0.953134640637318, 0.250000000000000, 0.120776036139345 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 70 coordinates: [ 0.953134640637318, 0.750000000000000, 0.120776036139345 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 71 coordinates: [ 0.807551908477448, 0.250000000000000, 0.456330774870228 ] mass: 121.760000 reduced_to: 71 - symbol: Sb # 72 coordinates: [ 0.807551908477448, 0.750000000000000, 0.456330774870228 ] mass: 121.760000 reduced_to: 71 - symbol: Sb # 73 coordinates: [ 0.692448091522552, 0.000000000000000, 0.543669225129772 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.692448091522552, 0.500000000000000, 0.543669225129772 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.913931815565829, 0.000000000000000, 0.764423871543268 ] mass: 121.760000 reduced_to: 75 - symbol: Sb # 76 coordinates: [ 0.913931815565829, 0.500000000000000, 0.764423871543268 ] mass: 121.760000 reduced_to: 75 - symbol: Sb # 77 coordinates: [ 0.647904144623961, 0.250000000000000, 0.783407242617963 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 78 coordinates: [ 0.647904144623961, 0.750000000000000, 0.783407242617963 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 79 coordinates: [ 0.546865359362682, 0.000000000000000, 0.879223963860655 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 80 coordinates: [ 0.546865359362682, 0.500000000000000, 0.879223963860655 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 81 coordinates: [ 0.705990218894068, 0.000000000000000, 0.143701363102546 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 82 coordinates: [ 0.705990218894068, 0.500000000000000, 0.143701363102546 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 83 coordinates: [ 0.957773548456947, 0.250000000000000, 0.495422714406278 ] mass: 121.760000 reduced_to: 83 - symbol: Sb # 84 coordinates: [ 0.957773548456947, 0.750000000000000, 0.495422714406278 ] mass: 121.760000 reduced_to: 83 - symbol: Sb # 85 coordinates: [ 0.542226451543053, 0.000000000000000, 0.504577285593722 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 86 coordinates: [ 0.542226451543053, 0.500000000000000, 0.504577285593722 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 87 coordinates: [ 0.852095855376039, 0.000000000000000, 0.216592757382037 ] mass: 121.760000 reduced_to: 87 - symbol: Sb # 88 coordinates: [ 0.852095855376039, 0.500000000000000, 0.216592757382037 ] mass: 121.760000 reduced_to: 87 - symbol: Sb # 89 coordinates: [ 0.586068184434171, 0.250000000000000, 0.235576128456732 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 90 coordinates: [ 0.586068184434171, 0.750000000000000, 0.235576128456732 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 91 coordinates: [ 0.794009781105932, 0.250000000000000, 0.856298636897454 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 92 coordinates: [ 0.794009781105932, 0.750000000000000, 0.856298636897454 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 93 coordinates: [ 0.453134640637318, 0.000000000000000, 0.120776036139345 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 94 coordinates: [ 0.453134640637318, 0.500000000000000, 0.120776036139345 ] mass: 121.760000 reduced_to: 69 - symbol: Sb # 95 coordinates: [ 0.307551908477448, 0.000000000000000, 0.456330774870228 ] mass: 121.760000 reduced_to: 71 - symbol: Sb # 96 coordinates: [ 0.307551908477448, 0.500000000000000, 0.456330774870228 ] mass: 121.760000 reduced_to: 71 - symbol: Sb # 97 coordinates: [ 0.192448091522552, 0.250000000000000, 0.543669225129772 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 98 coordinates: [ 0.192448091522552, 0.750000000000000, 0.543669225129772 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 99 coordinates: [ 0.413931815565829, 0.250000000000000, 0.764423871543268 ] mass: 121.760000 reduced_to: 75 - symbol: Sb # 100 coordinates: [ 0.413931815565829, 0.750000000000000, 0.764423871543268 ] mass: 121.760000 reduced_to: 75 - symbol: Sb # 101 coordinates: [ 0.147904144623962, 0.000000000000000, 0.783407242617963 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 102 coordinates: [ 0.147904144623962, 0.500000000000000, 0.783407242617963 ] mass: 121.760000 reduced_to: 77 - symbol: Sb # 103 coordinates: [ 0.046865359362682, 0.250000000000000, 0.879223963860655 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 104 coordinates: [ 0.046865359362682, 0.750000000000000, 0.879223963860655 ] mass: 121.760000 reduced_to: 79 - symbol: Sb # 105 coordinates: [ 0.205990218894068, 0.250000000000000, 0.143701363102546 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 106 coordinates: [ 0.205990218894068, 0.750000000000000, 0.143701363102546 ] mass: 121.760000 reduced_to: 81 - symbol: Sb # 107 coordinates: [ 0.457773548456946, 0.000000000000000, 0.495422714406278 ] mass: 121.760000 reduced_to: 83 - symbol: Sb # 108 coordinates: [ 0.457773548456946, 0.500000000000000, 0.495422714406278 ] mass: 121.760000 reduced_to: 83 - symbol: Sb # 109 coordinates: [ 0.042226451543054, 0.250000000000000, 0.504577285593722 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 110 coordinates: [ 0.042226451543054, 0.750000000000000, 0.504577285593722 ] mass: 121.760000 reduced_to: 85 - symbol: Sb # 111 coordinates: [ 0.352095855376038, 0.250000000000000, 0.216592757382037 ] mass: 121.760000 reduced_to: 87 - symbol: Sb # 112 coordinates: [ 0.352095855376038, 0.750000000000000, 0.216592757382037 ] mass: 121.760000 reduced_to: 87 - symbol: Sb # 113 coordinates: [ 0.086068184434171, 0.000000000000000, 0.235576128456732 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 114 coordinates: [ 0.086068184434171, 0.500000000000000, 0.235576128456732 ] mass: 121.760000 reduced_to: 89 - symbol: Sb # 115 coordinates: [ 0.294009781105932, 0.000000000000000, 0.856298636897454 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 116 coordinates: [ 0.294009781105932, 0.500000000000000, 0.856298636897454 ] mass: 121.760000 reduced_to: 91nac: born_effective_charge: - # 1 (Ba) - [ 2.879402069655172, 0.000000000000000, 0.536028099310345 ] - [ 0.000000000000000, 3.857508181379310, 0.000000000000000 ] - [ 0.538543650344828, 0.000000000000000, 1.610758829655172 ] - # 2 (Ba) - [ 3.360103639655171, 0.000000000000000, 0.296515559310345 ] - [ 0.000000000000000, 3.684881441379309, 0.000000000000000 ] - [ 1.472063530344827, 0.000000000000000, 4.179685409655172 ] - # 3 (Ba) - [ 1.901363539655172, 0.000000000000000, -0.462948720689655 ] - [ 0.000000000000000, 5.044094631379310, 0.000000000000000 ] - [ -0.081793799655172, 0.000000000000000, 4.826874019655171 ] - # 4 (Ba) - [ 2.469280669655172, 0.000000000000000, 0.502812139310345 ] - [ 0.000000000000000, 3.192169351379309, 0.000000000000000 ] - [ 0.091699370344828, 0.000000000000000, 2.256804509655171 ] - # 5 (Ba) - [ 3.473913119655172, 0.000000000000000, -0.662293300689655 ] - [ 0.000000000000000, 3.029991821379309, 0.000000000000000 ] - [ -1.204011939655172, 0.000000000000000, 2.941620009655172 ] - # 6 (Ba) - [ 3.473913119655172, 0.000000000000000, -0.662293300689655 ] - [ 0.000000000000000, 3.029991821379309, 0.000000000000000 ] - [ -1.204011939655172, 0.000000000000000, 2.941620009655172 ] - # 7 (Ba) - [ 2.731126029655171, 0.000000000000000, -1.718933780689656 ] - [ 0.000000000000000, 4.144957081379310, 0.000000000000000 ] - [ -2.909275289655172, 0.000000000000000, 5.653989729655172 ] - # 8 (Ba) - [ 2.879402069655172, 0.000000000000000, 0.536028099310345 ] - [ 0.000000000000000, 3.857508181379310, 0.000000000000000 ] - [ 0.538543650344828, 0.000000000000000, 1.610758829655172 ] - # 9 (Ba) - [ 3.360103639655171, 0.000000000000000, 0.296515559310345 ] - [ 0.000000000000000, 3.684881441379309, 0.000000000000000 ] - [ 1.472063530344827, 0.000000000000000, 4.179685409655172 ] - # 10 (Ba) - [ 1.901363539655172, 0.000000000000000, -0.462948720689655 ] - [ 0.000000000000000, 5.044094631379310, 0.000000000000000 ] - [ -0.081793799655172, 0.000000000000000, 4.826874019655171 ] - # 11 (Ba) - [ 2.469280669655172, 0.000000000000000, 0.502812139310345 ] - [ 0.000000000000000, 3.192169351379309, 0.000000000000000 ] - [ 0.091699370344828, 0.000000000000000, 2.256804509655171 ] - # 12 (Cd) - [ 2.133357069655172, 0.000000000000000, -0.009759140689655 ] - [ 0.000000000000000, 2.303126441379310, 0.000000000000000 ] - [ -0.163804929655172, 0.000000000000000, 1.587485849655172 ] - # 13 (Cd) - [ 1.954220799655172, 0.000000000000000, -0.040458190689655 ] - [ 0.000000000000000, 2.625311891379309, 0.000000000000000 ] - [ -0.221791309655172, 0.000000000000000, 1.505673799655172 ] - # 14 (Cd) - [ 1.964378369655172, 0.000000000000000, 0.482202459310345 ] - [ 0.000000000000000, 2.650517191379310, 0.000000000000000 ] - [ -0.069600359655172, 0.000000000000000, 0.544071269655171 ] - # 15 (Cd) - [ 1.954220799655172, 0.000000000000000, -0.040458190689655 ] - [ 0.000000000000000, 2.625311891379309, 0.000000000000000 ] - [ -0.221791309655172, 0.000000000000000, 1.505673799655172 ] - # 16 (Cd) - [ 1.964378369655172, 0.000000000000000, 0.482202459310345 ] - [ 0.000000000000000, 2.650517191379310, 0.000000000000000 ] - [ -0.069600359655172, 0.000000000000000, 0.544071269655171 ] - # 17 (Cd) - [ 2.133357069655172, 0.000000000000000, -0.009759140689655 ] - [ 0.000000000000000, 2.303126441379310, 0.000000000000000 ] - [ -0.163804929655172, 0.000000000000000, 1.587485849655172 ] - # 18 (Sb) - [ -4.571352440344827, 0.000000000000000, 0.546168169310345 ] - [ 0.000000000000000, -6.862887978620688, 0.000000000000000 ] - [ 0.910692310344827, 0.000000000000000, -5.647955710344827 ] - # 19 (Sb) - [ -3.877494790344828, 0.000000000000000, 0.362998339310345 ] - [ 0.000000000000000, -6.033391308620690, 0.000000000000000 ] - [ 0.574357050344827, 0.000000000000000, -3.195181190344829 ] - # 20 (Sb) - [ -3.877494790344828, 0.000000000000000, 0.362998339310345 ] - [ 0.000000000000000, -6.033391308620690, 0.000000000000000 ] - [ 0.574357050344827, 0.000000000000000, -3.195181190344829 ] - # 21 (Sb) - [ -3.466095910344828, 0.000000000000000, -0.059334660689655 ] - [ 0.000000000000000, -2.570499028620691, 0.000000000000000 ] - [ 0.637723820344827, 0.000000000000000, -2.375258400344828 ] - # 22 (Sb) - [ -3.627650890344827, 0.000000000000000, -0.450553910689655 ] - [ 0.000000000000000, -2.774086098620690, 0.000000000000000 ] - [ -0.444486549655172, 0.000000000000000, -1.887883870344828 ] - # 23 (Sb) - [ -4.571352440344827, 0.000000000000000, 0.546168169310345 ] - [ 0.000000000000000, -6.862887978620688, 0.000000000000000 ] - [ 0.910692310344827, 0.000000000000000, -5.647955710344827 ] - # 24 (Sb) - [ -4.097125530344828, 0.000000000000000, -0.493070520689655 ] - [ 0.000000000000000, -5.229590158620690, 0.000000000000000 ] - [ -0.662658969655172, 0.000000000000000, -4.103582190344828 ] - # 25 (Sb) - [ -1.861862730344828, 0.000000000000000, 0.311160569310345 ] - [ 0.000000000000000, -4.989624918620690, 0.000000000000000 ] - [ 0.077705770344828, 0.000000000000000, -5.070107200344828 ] - # 26 (Sb) - [ -1.861862730344828, 0.000000000000000, 0.311160569310345 ] - [ 0.000000000000000, -4.989624918620690, 0.000000000000000 ] - [ 0.077705770344828, 0.000000000000000, -5.070107200344828 ] - # 27 (Sb) - [ -3.627650890344827, 0.000000000000000, -0.450553910689655 ] - [ 0.000000000000000, -2.774086098620690, 0.000000000000000 ] - [ -0.444486549655172, 0.000000000000000, -1.887883870344828 ] - # 28 (Sb) - [ -3.466095910344828, 0.000000000000000, -0.059334660689655 ] - [ 0.000000000000000, -2.570499028620691, 0.000000000000000 ] - [ 0.637723820344827, 0.000000000000000, -2.375258400344828 ] - # 29 (Sb) - [ -4.097125530344828, 0.000000000000000, -0.493070520689655 ] - [ 0.000000000000000, -5.229590158620690, 0.000000000000000 ] - [ -0.662658969655172, 0.000000000000000, -4.103582190344828 ] dielectric_constant: - [ 18.717671419999999, 0.000000000000000, -3.339804540000001 ] - [ 0.000000000000000, 31.333270460000001, 0.000000000000000 ] - [ -3.339639190000000, 0.000000000000000, 37.509815990000000 ] 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: - [ 0.0096077872419595, 0.0027731614293510, 0.0000000000000000 ] - [ -0.0096077872419595, -0.0027731614293510, 0.0000000000000000 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 91, 92, 93, 94 ] - atom: 2 pair_distance: 4.89463603 displacements: - [ 0.0096077872419595, 0.0027731614293510, 0.0000000000000000 ] - [ -0.0096077872419595, -0.0027731614293510, 0.0000000000000000 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 3 pair_distance: 6.56112943 displacements: - [ 0.0096077872419595, 0.0027731614293510, 0.0000000000000000 ] - [ -0.0096077872419595, -0.0027731614293510, 0.0000000000000000 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 99, 100, 101, 102 ] - atom: 4 pair_distance: 8.18571202 displacements: - [ 0.0096077872419595, 0.0027731614293510, 0.0000000000000000 ] - [ -0.0096077872419595, -0.0027731614293510, 0.0000000000000000 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 5 pair_distance: 4.48906273 displacements: - [ 0.0096077872419595, 0.0027731614293510, 0.0000000000000000 ] - [ -0.0096077872419595, -0.0027731614293510, 0.0000000000000000 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 107, 108, 109, 110 ] - atom: 6 pair_distance: 6.64147168 displacements: - [ 0.0096077872419595, 0.0027731614293510, 0.0000000000000000 ] - [ -0.0096077872419595, -0.0027731614293510, 0.0000000000000000 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 111, 112, 113, 114 ] - atom: 7 pair_distance: 8.23369177 displacements: - [ 0.0096077872419595, 0.0027731614293510, 0.0000000000000000 ] - [ -0.0096077872419595, -0.0027731614293510, 0.0000000000000000 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 115, 116, 117, 118 ] - atom: 8 pair_distance: 9.57868164 displacements: - [ 0.0096077872419595, 0.0027731614293510, 0.0000000000000000 ] - [ -0.0096077872419595, -0.0027731614293510, 0.0000000000000000 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 119, 120, 121, 122 ] - atom: 9 pair_distance: 4.13837162 displacements: - [ 0.0096077872419595, 0.0027731614293510, 0.0000000000000000 ] - [ -0.0096077872419595, -0.0027731614293510, 0.0000000000000000 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 123, 124, 125, 126 ] - atom: 10 pair_distance: 6.40964753 displacements: - [ 0.0096077872419595, 0.0027731614293510, 0.0000000000000000 ] - [ -0.0096077872419595, -0.0027731614293510, 0.0000000000000000 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 127, 128, 129, 130 ] - atom: 11 pair_distance: 6.47066026 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 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 131, 132, 133, 134, 135, 136 ] - atom: 13 pair_distance: 12.74619823 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 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 137, 138, 139, 140, 141, 142 ] - atom: 15 pair_distance: 9.66621262 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 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 143, 144, 145, 146, 147, 148 ] - atom: 17 pair_distance: 9.23462684 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 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 149, 150, 151, 152, 153, 154 ] - atom: 19 pair_distance: 13.62053645 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 ] - [ -0.0033677215947321, 0.0000000000000000, 0.0094158616844331 ] - [ 0.0033677215947321, 0.0000000000000000, -0.0094158616844331 ] displacement_ids: [ 155, 156, 157, 158, 159, 160 ] - atom: 21 pair_distance: 5.43017187 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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