# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/17a0584b-0979-49a0-a633-a8ae32fc567d/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 TlCu5Se3 / P4_2/mnm (136) / materials id 541923](https://mdr.nims.go.jp/datasets/3dbd0bae-6715-462f-be13-c7ab718278a8) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P4_2/mnm" number: 136 Hall_symbol: "-P 4n 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, 1, 0 ]- [ 0, 0, 4 ]primitive_cell: lattice: - 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symbol: Cu # 77 coordinates: [ 0.991308589138642, 0.602333219539099, 0.000000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 78 coordinates: [ 0.991308589138642, 0.602333219539099, 0.250000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 79 coordinates: [ 0.991308589138642, 0.602333219539099, 0.500000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 80 coordinates: [ 0.991308589138642, 0.602333219539099, 0.750000000000000 ] mass: 63.546000 reduced_to: 77 - symbol: Cu # 81 coordinates: [ 0.508691410861358, 0.102333219539099, 0.125000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 82 coordinates: [ 0.508691410861358, 0.102333219539099, 0.375000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 83 coordinates: [ 0.508691410861358, 0.102333219539099, 0.625000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 84 coordinates: [ 0.508691410861358, 0.102333219539099, 0.875000000000000 ] mass: 63.546000 reduced_to: 81 - symbol: Cu # 85 coordinates: [ 0.491308589138642, 0.897666780460901, 0.125000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 86 coordinates: [ 0.491308589138642, 0.897666780460901, 0.375000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 87 coordinates: [ 0.491308589138642, 0.897666780460901, 0.625000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 88 coordinates: [ 0.491308589138642, 0.897666780460901, 0.875000000000000 ] mass: 63.546000 reduced_to: 85 - symbol: Cu # 89 coordinates: [ 0.397666780460901, 0.008691410861359, 0.000000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 90 coordinates: [ 0.397666780460901, 0.008691410861359, 0.250000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 91 coordinates: [ 0.397666780460901, 0.008691410861359, 0.500000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 92 coordinates: [ 0.397666780460901, 0.008691410861359, 0.750000000000000 ] mass: 63.546000 reduced_to: 89 - symbol: Cu # 93 coordinates: [ 0.602333219539099, 0.991308589138642, 0.000000000000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 94 coordinates: [ 0.602333219539099, 0.991308589138642, 0.250000000000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 95 coordinates: [ 0.602333219539099, 0.991308589138642, 0.500000000000000 ] mass: 63.546000 reduced_to: 93 - symbol: Cu # 96 coordinates: [ 0.602333219539099, 0.991308589138642, 0.750000000000000 ] mass: 63.546000 reduced_to: 93 - symbol: Se # 97 coordinates: [ 0.396912541961988, 0.396912541961988, 0.000000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 98 coordinates: [ 0.396912541961988, 0.396912541961988, 0.250000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 99 coordinates: [ 0.396912541961988, 0.396912541961988, 0.500000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 100 coordinates: [ 0.396912541961988, 0.396912541961988, 0.750000000000000 ] mass: 78.960000 reduced_to: 97 - symbol: Se # 101 coordinates: [ 0.103087458038012, 0.896912541961988, 0.125000000000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 102 coordinates: [ 0.103087458038012, 0.896912541961988, 0.375000000000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 103 coordinates: [ 0.103087458038012, 0.896912541961988, 0.625000000000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 104 coordinates: [ 0.103087458038012, 0.896912541961988, 0.875000000000000 ] mass: 78.960000 reduced_to: 101 - symbol: Se # 105 coordinates: [ 0.896912541961988, 0.103087458038012, 0.125000000000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 106 coordinates: [ 0.896912541961988, 0.103087458038012, 0.375000000000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 107 coordinates: [ 0.896912541961988, 0.103087458038012, 0.625000000000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 108 coordinates: [ 0.896912541961988, 0.103087458038012, 0.875000000000000 ] mass: 78.960000 reduced_to: 105 - symbol: Se # 109 coordinates: [ 0.603087458038012, 0.603087458038012, 0.000000000000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 110 coordinates: [ 0.603087458038012, 0.603087458038012, 0.250000000000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 111 coordinates: [ 0.603087458038012, 0.603087458038012, 0.500000000000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 112 coordinates: [ 0.603087458038012, 0.603087458038012, 0.750000000000000 ] mass: 78.960000 reduced_to: 109 - symbol: Se # 113 coordinates: [ 0.613715633544062, 0.182898373249294, 0.000000000000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 114 coordinates: [ 0.613715633544062, 0.182898373249294, 0.250000000000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 115 coordinates: [ 0.613715633544062, 0.182898373249294, 0.500000000000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 116 coordinates: [ 0.613715633544062, 0.182898373249294, 0.750000000000000 ] mass: 78.960000 reduced_to: 113 - symbol: Se # 117 coordinates: [ 0.317101626750706, 0.113715633544062, 0.125000000000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 118 coordinates: [ 0.317101626750706, 0.113715633544062, 0.375000000000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 119 coordinates: [ 0.317101626750706, 0.113715633544062, 0.625000000000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 120 coordinates: [ 0.317101626750706, 0.113715633544062, 0.875000000000000 ] mass: 78.960000 reduced_to: 117 - symbol: Se # 121 coordinates: [ 0.682898373249294, 0.886284366455938, 0.125000000000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 122 coordinates: [ 0.682898373249294, 0.886284366455938, 0.375000000000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 123 coordinates: [ 0.682898373249294, 0.886284366455938, 0.625000000000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 124 coordinates: [ 0.682898373249294, 0.886284366455938, 0.875000000000000 ] mass: 78.960000 reduced_to: 121 - symbol: Se # 125 coordinates: [ 0.386284366455938, 0.817101626750706, 0.000000000000000 ] mass: 78.960000 reduced_to: 125 - symbol: Se # 126 coordinates: [ 0.386284366455938, 0.817101626750706, 0.250000000000000 ] mass: 78.960000 reduced_to: 125 - symbol: Se # 127 coordinates: [ 0.386284366455938, 0.817101626750706, 0.500000000000000 ] mass: 78.960000 reduced_to: 125 - symbol: Se # 128 coordinates: [ 0.386284366455938, 0.817101626750706, 0.750000000000000 ] mass: 78.960000 reduced_to: 125 - symbol: Se # 129 coordinates: [ 0.113715633544062, 0.317101626750706, 0.125000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 130 coordinates: [ 0.113715633544062, 0.317101626750706, 0.375000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 131 coordinates: [ 0.113715633544062, 0.317101626750706, 0.625000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 132 coordinates: [ 0.113715633544062, 0.317101626750706, 0.875000000000000 ] mass: 78.960000 reduced_to: 129 - symbol: Se # 133 coordinates: [ 0.886284366455938, 0.682898373249294, 0.125000000000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 134 coordinates: [ 0.886284366455938, 0.682898373249294, 0.375000000000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 135 coordinates: [ 0.886284366455938, 0.682898373249294, 0.625000000000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 136 coordinates: [ 0.886284366455938, 0.682898373249294, 0.875000000000000 ] mass: 78.960000 reduced_to: 133 - symbol: Se # 137 coordinates: [ 0.182898373249294, 0.613715633544062, 0.000000000000000 ] mass: 78.960000 reduced_to: 137 - symbol: Se # 138 coordinates: [ 0.182898373249294, 0.613715633544062, 0.250000000000000 ] mass: 78.960000 reduced_to: 137 - symbol: Se # 139 coordinates: [ 0.182898373249294, 0.613715633544062, 0.500000000000000 ] mass: 78.960000 reduced_to: 137 - symbol: Se # 140 coordinates: [ 0.182898373249294, 0.613715633544062, 0.750000000000000 ] mass: 78.960000 reduced_to: 137 - symbol: Se # 141 coordinates: [ 0.817101626750706, 0.386284366455938, 0.000000000000000 ] mass: 78.960000 reduced_to: 141 - symbol: Se # 142 coordinates: [ 0.817101626750706, 0.386284366455938, 0.250000000000000 ] mass: 78.960000 reduced_to: 141 - symbol: Se # 143 coordinates: [ 0.817101626750706, 0.386284366455938, 0.500000000000000 ] mass: 78.960000 reduced_to: 141 - symbol: Se # 144 coordinates: [ 0.817101626750706, 0.386284366455938, 0.750000000000000 ] mass: 78.960000 reduced_to: 141nac: born_effective_charge: - # 1 (Tl) - [ 2.719728910000000, 0.324741010000000, 0.000000000000000 ] - [ 0.324741010000000, 2.719728910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.790005431111110 ] - # 2 (Tl) - [ 2.719728910000000, -0.324741010000000, 0.000000000000000 ] - [ -0.324741010000000, 2.719728910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.790005431111110 ] - # 3 (Tl) - [ 2.719728910000000, -0.324741010000000, 0.000000000000000 ] - [ -0.324741010000000, 2.719728910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.790005431111110 ] - # 4 (Tl) - [ 2.719728910000000, 0.324741010000000, 0.000000000000000 ] - [ 0.324741010000000, 2.719728910000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.790005431111110 ] - # 5 (Cu) - [ 1.437920650000000, -0.132963510000000, 0.000000000000000 ] - [ -0.132963510000000, 1.437920650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.618323181111110 ] - # 6 (Cu) - [ 1.437920650000000, 0.132963510000000, 0.000000000000000 ] - [ 0.132963510000000, 1.437920650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.618323181111110 ] - # 7 (Cu) - [ 1.437920650000000, 0.132963510000000, 0.000000000000000 ] - [ 0.132963510000000, 1.437920650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.618323181111110 ] - # 8 (Cu) - [ 1.437920650000000, -0.132963510000000, 0.000000000000000 ] - [ -0.132963510000000, 1.437920650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.618323181111110 ] - # 9 (Cu) - [ 1.602289780000000, 0.137568710000000, 0.000000000000000 ] - [ -0.212128610000000, 1.519956610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.324682431111112 ] - # 10 (Cu) - [ 1.519956610000000, 0.212128610000000, 0.000000000000000 ] - [ -0.137568710000000, 1.602289780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.324682431111112 ] - # 11 (Cu) - [ 1.519956610000000, 0.212128610000000, 0.000000000000000 ] - [ -0.137568710000000, 1.602289780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.324682431111112 ] - # 12 (Cu) - [ 1.602289780000000, 0.137568710000000, 0.000000000000000 ] - [ -0.212128610000000, 1.519956610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.324682431111112 ] - # 13 (Cu) - [ 1.602289780000000, -0.137568710000000, 0.000000000000000 ] - [ 0.212128610000000, 1.519956610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.324682431111112 ] - # 14 (Cu) - [ 1.602289780000000, -0.137568710000000, 0.000000000000000 ] - [ 0.212128610000000, 1.519956610000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.324682431111112 ] - # 15 (Cu) - [ 1.519956610000000, -0.212128610000000, 0.000000000000000 ] - [ 0.137568710000000, 1.602289780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.324682431111112 ] - # 16 (Cu) - [ 1.519956610000000, -0.212128610000000, 0.000000000000000 ] - [ 0.137568710000000, 1.602289780000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.324682431111112 ] - # 17 (Cu) - [ 1.178922620000000, -0.398581270000000, 0.000000000000000 ] - [ 0.369340330000000, -0.009408110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.548546681111111 ] - # 18 (Cu) - [ -0.009408110000000, -0.369340330000000, 0.000000000000000 ] - [ 0.398581270000000, 1.178922620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.548546681111111 ] - # 19 (Cu) - [ -0.009408110000000, -0.369340330000000, 0.000000000000000 ] - [ 0.398581270000000, 1.178922620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.548546681111111 ] - # 20 (Cu) - [ 1.178922620000000, -0.398581270000000, 0.000000000000000 ] - [ 0.369340330000000, -0.009408110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.548546681111111 ] - # 21 (Cu) - [ 1.178922620000000, 0.398581270000000, 0.000000000000000 ] - [ -0.369340330000000, -0.009408110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.548546681111111 ] - # 22 (Cu) - [ 1.178922620000000, 0.398581270000000, 0.000000000000000 ] - [ -0.369340330000000, -0.009408110000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.548546681111111 ] - # 23 (Cu) - [ -0.009408110000000, 0.369340330000000, 0.000000000000000 ] - [ -0.398581270000000, 1.178922620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.548546681111111 ] - # 24 (Cu) - [ -0.009408110000000, 0.369340330000000, 0.000000000000000 ] - [ -0.398581270000000, 1.178922620000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.548546681111111 ] - # 25 (Se) - [ -3.051678350000001, 0.212535790000000, 0.000000000000000 ] - [ 0.212535790000000, -3.051678350000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.151427758888890 ] - # 26 (Se) - [ -3.051678350000001, -0.212535790000000, 0.000000000000000 ] - [ -0.212535790000000, -3.051678350000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.151427758888890 ] - # 27 (Se) - [ -3.051678350000001, -0.212535790000000, 0.000000000000000 ] - [ -0.212535790000000, -3.051678350000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.151427758888890 ] - # 28 (Se) - [ -3.051678350000001, 0.212535790000000, 0.000000000000000 ] - [ 0.212535790000000, -3.051678350000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.151427758888890 ] - # 29 (Se) - [ -2.729097930000001, 0.124563030000000, 0.000000000000000 ] - [ -0.226837510000000, -2.668634180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.501679538888887 ] - # 30 (Se) - [ -2.668634180000000, 0.226837510000000, 0.000000000000000 ] - [ -0.124563030000000, -2.729097930000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.501679538888887 ] - # 31 (Se) - [ -2.668634180000000, 0.226837510000000, 0.000000000000000 ] - [ -0.124563030000000, -2.729097930000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.501679538888887 ] - # 32 (Se) - [ -2.729097930000001, 0.124563030000000, 0.000000000000000 ] - [ -0.226837510000000, -2.668634180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.501679538888887 ] - # 33 (Se) - [ -2.729097930000001, -0.124563030000000, 0.000000000000000 ] - [ 0.226837510000000, -2.668634180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.501679538888887 ] - # 34 (Se) - [ -2.729097930000001, -0.124563030000000, 0.000000000000000 ] - [ 0.226837510000000, -2.668634180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.501679538888887 ] - # 35 (Se) - [ -2.668634180000000, -0.226837510000000, 0.000000000000000 ] - [ 0.124563030000000, -2.729097930000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.501679538888887 ] - # 36 (Se) - [ -2.668634180000000, -0.226837510000000, 0.000000000000000 ] - [ 0.124563030000000, -2.729097930000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -7.501679538888887 ] dielectric_constant: - [ 27.356470790000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 27.356470790000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 139.592064639999990 ] 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: - [ 0.0063542653150357, 0.0000000000000000, 0.0077216133227541 ] - [ -0.0063542653150357, 0.0000000000000000, -0.0077216133227541 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 31, 32, 33, 34 ] - atom: 2 pair_distance: 3.84602381 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: [ 35, 36, 37, 38, 39, 40 ] - atom: 3 pair_distance: 7.69204762 displacements: - [ 0.0063542653150357, 0.0000000000000000, 0.0077216133227541 ] - [ -0.0063542653150357, 0.0000000000000000, -0.0077216133227541 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 5 pair_distance: 7.58447261 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: [ 45, 46, 47, 48, 49, 50 ] - atom: 6 pair_distance: 9.33316790 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: [ 51, 52, 53, 54, 55, 56 ] - atom: 9 pair_distance: 7.58447261 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: [ 57, 58, 59, 60, 61, 62 ] - atom: 10 pair_distance: 9.33316790 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: [ 63, 64, 65, 66, 67, 68 ] - atom: 13 pair_distance: 3.70627789 displacements: - [ 0.0063542653150357, 0.0000000000000000, 0.0077216133227541 ] - [ -0.0063542653150357, 0.0000000000000000, -0.0077216133227541 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 14 pair_distance: 5.34119789 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: [ 73, 74, 75, 76, 77, 78 ] - atom: 15 pair_distance: 8.53838933 displacements: - [ 0.0063542653150357, 0.0000000000000000, 0.0077216133227541 ] - [ -0.0063542653150357, 0.0000000000000000, -0.0077216133227541 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 79, 80, 81, 82 ] - atom: 17 pair_distance: 3.80350056 displacements: - [ 0.0063542653150357, 0.0000000000000000, 0.0077216133227541 ] - [ -0.0063542653150357, 0.0000000000000000, -0.0077216133227541 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 18 pair_distance: 5.40911413 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 ] - 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atom: 87 pair_distance: 6.98015010 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: [ 16027, 16028, 16029, 16030, 16031, 16032 ] - atom: 88 pair_distance: 4.37477966 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: [ 16033, 16034, 16035, 16036, 16037, 16038 ] - atom: 89 pair_distance: 3.51354560 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: [ 16039, 16040, 16041, 16042, 16043, 16044 ] - atom: 90 pair_distance: 5.20930915 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: [ 16045, 16046, 16047, 16048, 16049, 16050 ] - atom: 91 pair_distance: 8.45651224 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: [ 16051, 16052, 16053, 16054, 16055, 16056 ] - atom: 92 pair_distance: 5.20930915 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: [ 16057, 16058, 16059, 16060, 16061, 16062 ] - atom: 93 pair_distance: 2.42977855 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: [ 16063, 16064, 16065, 16066, 16067, 16068 ] - atom: 94 pair_distance: 4.54925521 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: [ 16069, 16070, 16071, 16072, 16073, 16074 ] - atom: 95 pair_distance: 8.06668584 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: [ 16075, 16076, 16077, 16078, 16079, 16080 ] - atom: 96 pair_distance: 4.54925521 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: [ 16081, 16082, 16083, 16084, 16085, 16086 ] - atom: 97 pair_distance: 3.85670527 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: [ 16087, 16088, 16089, 16090, 16091, 16092 ] - atom: 98 pair_distance: 5.44665720 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: [ 16093, 16094, 16095, 16096, 16097, 16098 ] - atom: 99 pair_distance: 8.60475288 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: [ 16099, 16100, 16101, 16102, 16103, 16104 ] - atom: 100 pair_distance: 5.44665720 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: [ 16105, 16106, 16107, 16108, 16109, 16110 ] - atom: 101 pair_distance: 7.42893603 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: [ 16111, 16112, 16113, 16114, 16115, 16116 ] - atom: 102 pair_distance: 9.20721939 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: [ 16117, 16118, 16119, 16120, 16121, 16122 ] - atom: 103 pair_distance: 9.20721939 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: [ 16123, 16124, 16125, 16126, 16127, 16128 ] - atom: 104 pair_distance: 7.42893603 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: [ 16129, 16130, 16131, 16132, 16133, 16134 ] - atom: 105 pair_distance: 4.19199148 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: [ 16135, 16136, 16137, 16138, 16139, 16140 ] - atom: 106 pair_distance: 6.86706566 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: [ 16141, 16142, 16143, 16144, 16145, 16146 ] - atom: 107 pair_distance: 6.86706566 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: [ 16147, 16148, 16149, 16150, 16151, 16152 ] - atom: 108 pair_distance: 4.19199148 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: [ 16153, 16154, 16155, 16156, 16157, 16158 ] - atom: 109 pair_distance: 5.32124068 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: [ 16159, 16160, 16161, 16162, 16163, 16164 ] - atom: 110 pair_distance: 6.56563032 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: [ 16165, 16166, 16167, 16168, 16169, 16170 ] - atom: 111 pair_distance: 9.35324537 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: [ 16171, 16172, 16173, 16174, 16175, 16176 ] - atom: 112 pair_distance: 6.56563032 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: [ 16177, 16178, 16179, 16180, 16181, 16182 ] - atom: 113 pair_distance: 0.00000000 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: [ 16183, 16184, 16185, 16186, 16187, 16188 ] - atom: 114 pair_distance: 3.84602381 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: [ 16189, 16190, 16191, 16192, 16193, 16194 ] - atom: 115 pair_distance: 7.69204762 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: [ 16195, 16196, 16197, 16198, 16199, 16200 ] - atom: 116 pair_distance: 3.84602381 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: [ 16201, 16202, 16203, 16204, 16205, 16206 ] - atom: 117 pair_distance: 4.30880675 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: [ 16207, 16208, 16209, 16210, 16211, 16212 ] - atom: 118 pair_distance: 6.93899229 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: [ 16213, 16214, 16215, 16216, 16217, 16218 ] - atom: 119 pair_distance: 6.93899229 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: [ 16219, 16220, 16221, 16222, 16223, 16224 ] - atom: 120 pair_distance: 4.30880675 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: [ 16225, 16226, 16227, 16228, 16229, 16230 ] - atom: 121 pair_distance: 4.30880675 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: [ 16231, 16232, 16233, 16234, 16235, 16236 ] - atom: 122 pair_distance: 6.93899229 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: [ 16237, 16238, 16239, 16240, 16241, 16242 ] - atom: 123 pair_distance: 6.93899229 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: [ 16243, 16244, 16245, 16246, 16247, 16248 ] - atom: 124 pair_distance: 4.30880675 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: [ 16249, 16250, 16251, 16252, 16253, 16254 ] - atom: 125 pair_distance: 5.45304335 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: [ 16255, 16256, 16257, 16258, 16259, 16260 ] - atom: 126 pair_distance: 6.67289899 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: [ 16261, 16262, 16263, 16264, 16265, 16266 ] - atom: 127 pair_distance: 9.42885350 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: [ 16267, 16268, 16269, 16270, 16271, 16272 ] - atom: 128 pair_distance: 6.67289899 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: [ 16273, 16274, 16275, 16276, 16277, 16278 ] - atom: 129 pair_distance: 6.83027380 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: [ 16279, 16280, 16281, 16282, 16283, 16284 ] - atom: 130 pair_distance: 8.73134803 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: [ 16285, 16286, 16287, 16288, 16289, 16290 ] - atom: 131 pair_distance: 8.73134803 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: [ 16291, 16292, 16293, 16294, 16295, 16296 ] - atom: 132 pair_distance: 6.83027380 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: [ 16297, 16298, 16299, 16300, 16301, 16302 ] - atom: 133 pair_distance: 7.46145288 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: [ 16303, 16304, 16305, 16306, 16307, 16308 ] - atom: 134 pair_distance: 9.23347591 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: [ 16309, 16310, 16311, 16312, 16313, 16314 ] - atom: 135 pair_distance: 9.23347591 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: [ 16315, 16316, 16317, 16318, 16319, 16320 ] - atom: 136 pair_distance: 7.46145288 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: [ 16321, 16322, 16323, 16324, 16325, 16326 ] - atom: 137 pair_distance: 7.71324892 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: [ 16327, 16328, 16329, 16330, 16331, 16332 ] - atom: 138 pair_distance: 8.61893892 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: [ 16333, 16334, 16335, 16336, 16337, 16338 ] - atom: 139 pair_distance: 10.89319997 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: [ 16339, 16340, 16341, 16342, 16343, 16344 ] - atom: 140 pair_distance: 8.61893892 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: [ 16345, 16346, 16347, 16348, 16349, 16350 ] - atom: 141 pair_distance: 3.64137405 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: [ 16351, 16352, 16353, 16354, 16355, 16356 ] - atom: 142 pair_distance: 5.29636707 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: [ 16357, 16358, 16359, 16360, 16361, 16362 ] - atom: 143 pair_distance: 8.51041724 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: [ 16363, 16364, 16365, 16366, 16367, 16368 ] - atom: 144 pair_distance: 5.29636707 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: [ 16369, 16370, 16371, 16372, 16373, 16374 ]displacement_pair_info: number_of_singles: 30 number_of_pairs: 16344 duplicated_supercell_ids: # 0 means perfect supercell - [ 2819, 1027 ] - [ 3275, 1028 ] - [ 2820, 1483 ] - [ 3276, 1484 ] - [ 5603, 1083 ] - [ 6467, 1084 ] - [ 5604, 1539 ] - [ 6468, 1540 ] - [ 9203, 1179 ] - [ 10067, 1180 ] - [ 9204, 1635 ] - [ 10068, 1636 ] - [ 11865, 1273 ] - [ 12321, 1274 ] - [ 11866, 1729 ] - [ 12322, 1730 ] - [ 14651, 1331 ] - [ 15515, 1332 ] - [ 14652, 1787 ] - [ 15516, 1788 ] - [ 5699, 2931 ] - [ 6563, 2932 ] - [ 5700, 3387 ] - [ 6564, 3388 ] - [ 9299, 3027 ] - [ 10163, 3028 ] - [ 9300, 3483 ] - [ 10164, 3484 ] - [ 11923, 3123 ] - [ 12379, 3124 ] - [ 11924, 3579 ] - [ 12380, 3580 ] - [ 14747, 3179 ] - [ 15611, 3180 ] - [ 14748, 3635 ] - [ 15612, 3636 ] - [ 8369, 4873 ] - [ 8837, 4874 ] - [ 8370, 5341 ] - [ 8838, 5342 ] - [ 9395, 5987 ] - [ 10259, 5988 ] - [ 9396, 6851 ] - [ 10260, 6852 ] - [ 11979, 6179 ] - [ 12435, 6180 ] - [ 11980, 7043 ] - [ 12436, 7044 ] - [ 13817, 5029 ] - [ 14285, 5030 ] - [ 13818, 5497 ] - [ 14286, 5498 ] - [ 14843, 6275 ] - [ 15707, 6276 ] - [ 14844, 7139 ] - [ 15708, 7140 ] - [ 12075, 9779 ] - [ 12531, 9780 ] - [ 12076, 10643 ] - [ 12532, 10644 ] - [ 13921, 8629 ] - [ 14389, 8630 ] - [ 13922, 9097 ] - [ 14390, 9098 ] - [ 15035, 9875 ] - [ 15899, 9876 ] - [ 15036, 10739 ] - [ 15900, 10740 ] - [ 15227, 12227 ] - [ 16091, 12228 ] - [ 15228, 12683 ] - [ 16092, 12684 ] - [ 1426, 0 ] - [ 970, 0 ] - [ 1425, 0 ] - [ 969, 0 ] - [ 3330, 0 ] - [ 2874, 0 ] - [ 3329, 0 ] - [ 2873, 0 ] - [ 5238, 0 ] - [ 4770, 0 ] - [ 5237, 0 ] - [ 4769, 0 ] - [ 6660, 0 ] - [ 5796, 0 ] - [ 6659, 0 ] - [ 5795, 0 ] - [ 8942, 0 ] - [ 8474, 0 ] - [ 8941, 0 ] - [ 8473, 0 ] - [ 10452, 0 ] - [ 9588, 0 ] - [ 10451, 0 ] - [ 9587, 0 ] - [ 12626, 0 ] - [ 12170, 0 ] - [ 12625, 0 ] - [ 12169, 0 ] - [ 14546, 0 ] - [ 14078, 0 ] - [ 14545, 0 ] - [ 14077, 0 ] - [ 16188, 0 ] - [ 15324, 0 ] - [ 16187, 0 ] - [ 15323, 0 ]