# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/1e708a60-959c-4a1d-82c9-b959713b81ef/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 CsEr3Se5 / Pnma (62) / materials id 17410](https://mdr.nims.go.jp/datasets/8d307be6-7ddb-4a59-967d-b778d9153f3f) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 21.680418690000000, 0.000000000000000, 0.000000000000000 ] # a - 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symbol: Cs # 87 coordinates: [ 0.907091352615950, 0.687500000000000, 0.150385391932962 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 88 coordinates: [ 0.907091352615950, 0.937500000000000, 0.150385391932962 ] mass: 132.905452 reduced_to: 85 - symbol: Cs # 89 coordinates: [ 0.407091352615950, 0.187500000000000, 0.349614608067038 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 90 coordinates: [ 0.407091352615950, 0.437500000000000, 0.349614608067038 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 91 coordinates: [ 0.407091352615950, 0.687500000000000, 0.349614608067038 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 92 coordinates: [ 0.407091352615950, 0.937500000000000, 0.349614608067038 ] mass: 132.905452 reduced_to: 89 - symbol: Cs # 93 coordinates: [ 0.592908647384050, 0.062500000000000, 0.650385391932962 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 94 coordinates: [ 0.592908647384050, 0.312500000000000, 0.650385391932962 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 95 coordinates: [ 0.592908647384050, 0.562500000000000, 0.650385391932962 ] mass: 132.905452 reduced_to: 93 - symbol: Cs # 96 coordinates: [ 0.592908647384050, 0.812500000000000, 0.650385391932962 ] mass: 132.905452 reduced_to: 93 - symbol: Er # 97 coordinates: [ 0.826552427033773, 0.187500000000000, 0.799750058369359 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 98 coordinates: [ 0.826552427033773, 0.437500000000000, 0.799750058369359 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 99 coordinates: [ 0.826552427033773, 0.687500000000000, 0.799750058369359 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 100 coordinates: [ 0.826552427033773, 0.937500000000000, 0.799750058369359 ] mass: 167.259000 reduced_to: 97 - symbol: Er # 101 coordinates: [ 0.173447572966227, 0.062500000000000, 0.200249941630641 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 102 coordinates: [ 0.173447572966227, 0.312500000000000, 0.200249941630641 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 103 coordinates: [ 0.173447572966227, 0.562500000000000, 0.200249941630641 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 104 coordinates: [ 0.173447572966227, 0.812500000000000, 0.200249941630641 ] mass: 167.259000 reduced_to: 101 - symbol: Er # 105 coordinates: [ 0.673447572966227, 0.062500000000000, 0.299750058369359 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 106 coordinates: [ 0.673447572966227, 0.312500000000000, 0.299750058369359 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 107 coordinates: [ 0.673447572966227, 0.562500000000000, 0.299750058369359 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 108 coordinates: [ 0.673447572966227, 0.812500000000000, 0.299750058369359 ] mass: 167.259000 reduced_to: 105 - symbol: Er # 109 coordinates: [ 0.326552427033773, 0.187500000000000, 0.700249941630641 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 110 coordinates: [ 0.326552427033773, 0.437500000000000, 0.700249941630641 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 111 coordinates: [ 0.326552427033773, 0.687500000000000, 0.700249941630641 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 112 coordinates: [ 0.326552427033773, 0.937500000000000, 0.700249941630641 ] mass: 167.259000 reduced_to: 109 - symbol: Er # 113 coordinates: [ 0.699080282478863, 0.062500000000000, 0.960589944815471 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 114 coordinates: [ 0.699080282478863, 0.312500000000000, 0.960589944815471 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 115 coordinates: [ 0.699080282478863, 0.562500000000000, 0.960589944815471 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 116 coordinates: [ 0.699080282478863, 0.812500000000000, 0.960589944815471 ] mass: 167.259000 reduced_to: 113 - symbol: Er # 117 coordinates: [ 0.300919717521136, 0.187500000000000, 0.039410055184529 ] mass: 167.259000 reduced_to: 117 - symbol: Er # 118 coordinates: [ 0.300919717521136, 0.437500000000000, 0.039410055184529 ] mass: 167.259000 reduced_to: 117 - symbol: Er # 119 coordinates: [ 0.300919717521136, 0.687500000000000, 0.039410055184529 ] mass: 167.259000 reduced_to: 117 - symbol: Er # 120 coordinates: [ 0.300919717521136, 0.937500000000000, 0.039410055184529 ] mass: 167.259000 reduced_to: 117 - symbol: Er # 121 coordinates: [ 0.800919717521137, 0.187500000000000, 0.460589944815470 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 122 coordinates: [ 0.800919717521137, 0.437500000000000, 0.460589944815470 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 123 coordinates: [ 0.800919717521137, 0.687500000000000, 0.460589944815470 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 124 coordinates: [ 0.800919717521137, 0.937500000000000, 0.460589944815470 ] mass: 167.259000 reduced_to: 121 - symbol: Er # 125 coordinates: [ 0.199080282478863, 0.062500000000000, 0.539410055184529 ] mass: 167.259000 reduced_to: 125 - symbol: Er # 126 coordinates: [ 0.199080282478863, 0.312500000000000, 0.539410055184529 ] mass: 167.259000 reduced_to: 125 - symbol: Er # 127 coordinates: [ 0.199080282478863, 0.562500000000000, 0.539410055184529 ] mass: 167.259000 reduced_to: 125 - symbol: Er # 128 coordinates: [ 0.199080282478863, 0.812500000000000, 0.539410055184529 ] mass: 167.259000 reduced_to: 125 - symbol: Er # 129 coordinates: [ 0.053938712328111, 0.187500000000000, 0.391686087721784 ] mass: 167.259000 reduced_to: 129 - symbol: Er # 130 coordinates: [ 0.053938712328111, 0.437500000000000, 0.391686087721784 ] mass: 167.259000 reduced_to: 129 - symbol: Er # 131 coordinates: [ 0.053938712328111, 0.687500000000000, 0.391686087721784 ] mass: 167.259000 reduced_to: 129 - symbol: Er # 132 coordinates: [ 0.053938712328111, 0.937500000000000, 0.391686087721784 ] mass: 167.259000 reduced_to: 129 - symbol: Er # 133 coordinates: [ 0.946061287671889, 0.062500000000000, 0.608313912278216 ] mass: 167.259000 reduced_to: 133 - symbol: Er # 134 coordinates: [ 0.946061287671889, 0.312500000000000, 0.608313912278216 ] mass: 167.259000 reduced_to: 133 - symbol: Er # 135 coordinates: [ 0.946061287671889, 0.562500000000000, 0.608313912278216 ] mass: 167.259000 reduced_to: 133 - symbol: Er # 136 coordinates: [ 0.946061287671889, 0.812500000000000, 0.608313912278216 ] mass: 167.259000 reduced_to: 133 - symbol: Er # 137 coordinates: [ 0.446061287671889, 0.062500000000000, 0.891686087721784 ] mass: 167.259000 reduced_to: 137 - symbol: Er # 138 coordinates: [ 0.446061287671889, 0.312500000000000, 0.891686087721784 ] mass: 167.259000 reduced_to: 137 - symbol: Er # 139 coordinates: [ 0.446061287671889, 0.562500000000000, 0.891686087721784 ] mass: 167.259000 reduced_to: 137 - symbol: Er # 140 coordinates: [ 0.446061287671889, 0.812500000000000, 0.891686087721784 ] mass: 167.259000 reduced_to: 137 - symbol: Er # 141 coordinates: [ 0.553938712328111, 0.187500000000000, 0.108313912278216 ] mass: 167.259000 reduced_to: 141 - symbol: Er # 142 coordinates: [ 0.553938712328111, 0.437500000000000, 0.108313912278216 ] mass: 167.259000 reduced_to: 141 - symbol: Er # 143 coordinates: [ 0.553938712328111, 0.687500000000000, 0.108313912278216 ] mass: 167.259000 reduced_to: 141 - symbol: Er # 144 coordinates: [ 0.553938712328111, 0.937500000000000, 0.108313912278216 ] mass: 167.259000 reduced_to: 141nac: born_effective_charge: - # 1 (Se) - [ -3.777792908888888, 0.000000000000000, -0.549374160000000 ] - [ 0.000000000000000, -2.338189030000000, 0.000000000000000 ] - [ 0.008049790000000, 0.000000000000000, -1.658458822222222 ] - # 2 (Se) - [ -3.777792908888888, 0.000000000000000, -0.549374160000000 ] - [ 0.000000000000000, -2.338189030000000, 0.000000000000000 ] - [ 0.008049790000000, 0.000000000000000, -1.658458822222222 ] - # 3 (Se) - [ -3.777792908888888, 0.000000000000000, 0.549374160000000 ] - [ 0.000000000000000, -2.338189030000000, 0.000000000000000 ] - [ -0.008049790000000, 0.000000000000000, -1.658458822222222 ] - # 4 (Se) - [ -3.777792908888888, 0.000000000000000, 0.549374160000000 ] - [ 0.000000000000000, -2.338189030000000, 0.000000000000000 ] - [ -0.008049790000000, 0.000000000000000, -1.658458822222222 ] - # 5 (Se) - [ -2.581766698888888, 0.000000000000000, 0.547531440000000 ] - [ 0.000000000000000, -2.879321450000000, 0.000000000000000 ] - [ 0.306955430000000, 0.000000000000000, -1.878597342222222 ] - # 6 (Se) - [ -2.581766698888888, 0.000000000000000, 0.547531440000000 ] - [ 0.000000000000000, -2.879321450000000, 0.000000000000000 ] - [ 0.306955430000000, 0.000000000000000, -1.878597342222222 ] - # 7 (Se) - [ -2.581766698888888, 0.000000000000000, -0.547531440000000 ] - [ 0.000000000000000, -2.879321450000000, 0.000000000000000 ] - [ -0.306955430000000, 0.000000000000000, -1.878597342222222 ] - # 8 (Se) - [ -2.581766698888888, 0.000000000000000, -0.547531440000000 ] - [ 0.000000000000000, -2.879321450000000, 0.000000000000000 ] - [ -0.306955430000000, 0.000000000000000, -1.878597342222222 ] - # 9 (Se) - [ -2.063047788888889, 0.000000000000000, 0.355111000000000 ] - [ 0.000000000000000, -2.884679720000000, 0.000000000000000 ] - [ 0.439299810000000, 0.000000000000000, -2.296330112222222 ] - # 10 (Se) - [ -2.063047788888889, 0.000000000000000, 0.355111000000000 ] - [ 0.000000000000000, -2.884679720000000, 0.000000000000000 ] - [ 0.439299810000000, 0.000000000000000, -2.296330112222222 ] - # 11 (Se) - [ -2.063047788888889, 0.000000000000000, -0.355111000000000 ] - [ 0.000000000000000, -2.884679720000000, 0.000000000000000 ] - [ -0.439299810000000, 0.000000000000000, -2.296330112222222 ] - # 12 (Se) - [ -2.063047788888889, 0.000000000000000, -0.355111000000000 ] - [ 0.000000000000000, -2.884679720000000, 0.000000000000000 ] - [ -0.439299810000000, 0.000000000000000, -2.296330112222222 ] - # 13 (Se) - [ -1.749775858888889, 0.000000000000000, -0.160591980000000 ] - [ 0.000000000000000, -3.667083080000000, 0.000000000000000 ] - [ 0.114310810000000, 0.000000000000000, -2.643374842222222 ] - # 14 (Se) - [ -1.749775858888889, 0.000000000000000, -0.160591980000000 ] - [ 0.000000000000000, -3.667083080000000, 0.000000000000000 ] - [ 0.114310810000000, 0.000000000000000, -2.643374842222222 ] - # 15 (Se) - [ -1.749775858888889, 0.000000000000000, 0.160591980000000 ] - [ 0.000000000000000, -3.667083080000000, 0.000000000000000 ] - [ -0.114310810000000, 0.000000000000000, -2.643374842222222 ] - # 16 (Se) - [ -1.749775858888889, 0.000000000000000, 0.160591980000000 ] - [ 0.000000000000000, -3.667083080000000, 0.000000000000000 ] - [ -0.114310810000000, 0.000000000000000, -2.643374842222222 ] - # 17 (Se) - [ -2.261090348888888, 0.000000000000000, -0.568512210000000 ] - [ 0.000000000000000, -2.986171600000000, 0.000000000000000 ] - [ -0.658101280000000, 0.000000000000000, -2.061345842222222 ] - # 18 (Se) - [ -2.261090348888888, 0.000000000000000, -0.568512210000000 ] - [ 0.000000000000000, -2.986171600000000, 0.000000000000000 ] - [ -0.658101280000000, 0.000000000000000, -2.061345842222222 ] - # 19 (Se) - [ -2.261090348888888, 0.000000000000000, 0.568512210000000 ] - [ 0.000000000000000, -2.986171600000000, 0.000000000000000 ] - [ 0.658101280000000, 0.000000000000000, -2.061345842222222 ] - # 20 (Se) - [ -2.261090348888888, 0.000000000000000, 0.568512210000000 ] - [ 0.000000000000000, -2.986171600000000, 0.000000000000000 ] - [ 0.658101280000000, 0.000000000000000, -2.061345842222222 ] - # 21 (Cs) - [ 1.601260201111112, 0.000000000000000, 0.316933620000000 ] - [ 0.000000000000000, 1.172210930000000, 0.000000000000000 ] - [ 0.400897910000000, 0.000000000000000, 1.785527327777778 ] - # 22 (Cs) - [ 1.601260201111112, 0.000000000000000, 0.316933620000000 ] - [ 0.000000000000000, 1.172210930000000, 0.000000000000000 ] - [ 0.400897910000000, 0.000000000000000, 1.785527327777778 ] - # 23 (Cs) - [ 1.601260201111112, 0.000000000000000, -0.316933620000000 ] - [ 0.000000000000000, 1.172210930000000, 0.000000000000000 ] - [ -0.400897910000000, 0.000000000000000, 1.785527327777778 ] - # 24 (Cs) - [ 1.601260201111112, 0.000000000000000, -0.316933620000000 ] - [ 0.000000000000000, 1.172210930000000, 0.000000000000000 ] - [ -0.400897910000000, 0.000000000000000, 1.785527327777778 ] - # 25 (Er) - [ 3.354119681111112, 0.000000000000000, -1.366917360000000 ] - [ 0.000000000000000, 4.479220100000000, 0.000000000000000 ] - [ -1.525044480000000, 0.000000000000000, 3.324741247777778 ] - # 26 (Er) - [ 3.354119681111112, 0.000000000000000, -1.366917360000000 ] - [ 0.000000000000000, 4.479220100000000, 0.000000000000000 ] - [ -1.525044480000000, 0.000000000000000, 3.324741247777778 ] - # 27 (Er) - [ 3.354119681111112, 0.000000000000000, 1.366917360000000 ] - [ 0.000000000000000, 4.479220100000000, 0.000000000000000 ] - [ 1.525044480000000, 0.000000000000000, 3.324741247777778 ] - # 28 (Er) - [ 3.354119681111112, 0.000000000000000, 1.366917360000000 ] - [ 0.000000000000000, 4.479220100000000, 0.000000000000000 ] - [ 1.525044480000000, 0.000000000000000, 3.324741247777778 ] - # 29 (Er) - [ 3.832598951111112, 0.000000000000000, -0.950442280000000 ] - [ 0.000000000000000, 4.642741470000000, 0.000000000000000 ] - [ -1.293802340000000, 0.000000000000000, 3.058303767777778 ] - # 30 (Er) - [ 3.832598951111112, 0.000000000000000, -0.950442280000000 ] - [ 0.000000000000000, 4.642741470000000, 0.000000000000000 ] - [ -1.293802340000000, 0.000000000000000, 3.058303767777778 ] - # 31 (Er) - [ 3.832598951111112, 0.000000000000000, 0.950442280000000 ] - [ 0.000000000000000, 4.642741470000000, 0.000000000000000 ] - [ 1.293802340000000, 0.000000000000000, 3.058303767777778 ] - # 32 (Er) - [ 3.832598951111112, 0.000000000000000, 0.950442280000000 ] - [ 0.000000000000000, 4.642741470000000, 0.000000000000000 ] - [ 1.293802340000000, 0.000000000000000, 3.058303767777778 ] - # 33 (Er) - [ 3.645494771111111, 0.000000000000000, -1.127262120000000 ] - [ 0.000000000000000, 4.461272380000000, 0.000000000000000 ] - [ -0.493985620000000, 0.000000000000000, 2.369534617777778 ] - # 34 (Er) - [ 3.645494771111111, 0.000000000000000, -1.127262120000000 ] - [ 0.000000000000000, 4.461272380000000, 0.000000000000000 ] - [ -0.493985620000000, 0.000000000000000, 2.369534617777778 ] - # 35 (Er) - [ 3.645494771111111, 0.000000000000000, 1.127262120000000 ] - [ 0.000000000000000, 4.461272380000000, 0.000000000000000 ] - [ 0.493985620000000, 0.000000000000000, 2.369534617777778 ] - # 36 (Er) - [ 3.645494771111111, 0.000000000000000, 1.127262120000000 ] - [ 0.000000000000000, 4.461272380000000, 0.000000000000000 ] - [ 0.493985620000000, 0.000000000000000, 2.369534617777778 ] dielectric_constant: - [ 6.423433170000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.438107000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.793573740000000 ] 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: - [ 0.0080085436451630, 0.0059885915442214, 0.0000000000000000 ] - [ -0.0080085436451630, -0.0059885915442214, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 2 pair_distance: 4.05302068 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: [ 59, 60, 61, 62, 63, 64 ] - atom: 3 pair_distance: 8.10604136 displacements: - [ 0.0080085436451630, 0.0059885915442214, 0.0000000000000000 ] - [ -0.0080085436451630, -0.0059885915442214, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 5 pair_distance: 3.85743702 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 69, 70, 71, 72, 73, 74 ] - atom: 6 pair_distance: 6.90896328 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 75, 76, 77, 78, 79, 80 ] - atom: 9 pair_distance: 10.11864778 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 81, 82, 83, 84, 85, 86 ] - atom: 10 pair_distance: 11.62931580 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 87, 88, 89, 90, 91, 92 ] - atom: 13 pair_distance: 11.86430682 displacements: - [ 0.0080085436451630, 0.0059885915442214, 0.0000000000000000 ] - [ -0.0080085436451630, -0.0059885915442214, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 14 pair_distance: 12.53749388 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: [ 97, 98, 99, 100, 101, 102 ] - atom: 15 pair_distance: 14.36905295 displacements: - [ 0.0080085436451630, 0.0059885915442214, 0.0000000000000000 ] - [ -0.0080085436451630, -0.0059885915442214, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 103, 104, 105, 106 ] - atom: 17 pair_distance: 8.85744972 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: [ 107, 108, 109, 110, 111, 112 ] - 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