# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/7929f72f-d97e-43d4-96bc-807bfb56bd9a/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 Tl2Te2O5 / P2_1/c (14) / materials id 29690](https://mdr.nims.go.jp/datasets/e4ecf305-ef84-4940-ab3f-231e4f167147) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, -0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: O # 77 coordinates: [ 0.441449248713016, 0.452029447172082, 0.366422816946408 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.941449248713016, 0.452029447172082, 0.366422816946408 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.441449248713016, 0.452029447172082, 0.866422816946409 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.941449248713016, 0.452029447172082, 0.866422816946409 ] mass: 15.999400 reduced_to: 77 - symbol: Te # 81 coordinates: [ 0.031179398700727, 0.296254102235170, 0.394034310015230 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 82 coordinates: [ 0.531179398700727, 0.296254102235170, 0.394034310015230 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 83 coordinates: [ 0.031179398700727, 0.296254102235170, 0.894034310015230 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 84 coordinates: [ 0.531179398700727, 0.296254102235170, 0.894034310015230 ] mass: 127.600000 reduced_to: 81 - symbol: Te # 85 coordinates: [ 0.468820601299273, 0.796254102235170, 0.355965689984770 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 86 coordinates: [ 0.968820601299273, 0.796254102235170, 0.355965689984770 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 87 coordinates: [ 0.468820601299273, 0.796254102235170, 0.855965689984770 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 88 coordinates: [ 0.968820601299273, 0.796254102235170, 0.855965689984770 ] mass: 127.600000 reduced_to: 85 - symbol: Te # 89 coordinates: [ 0.468820601299273, 0.703745897764830, 0.105965689984770 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 90 coordinates: [ 0.968820601299273, 0.703745897764830, 0.105965689984770 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 91 coordinates: [ 0.468820601299273, 0.703745897764830, 0.605965689984770 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 92 coordinates: [ 0.968820601299273, 0.703745897764830, 0.605965689984770 ] mass: 127.600000 reduced_to: 89 - symbol: Te # 93 coordinates: [ 0.031179398700727, 0.203745897764830, 0.144034310015231 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 94 coordinates: [ 0.531179398700727, 0.203745897764830, 0.144034310015231 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 95 coordinates: [ 0.031179398700727, 0.203745897764830, 0.644034310015230 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 96 coordinates: [ 0.531179398700727, 0.203745897764830, 0.644034310015230 ] mass: 127.600000 reduced_to: 93 - symbol: Te # 97 coordinates: [ 0.391541991049358, 0.528266506110988, 0.251730884231095 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 98 coordinates: [ 0.891541991049358, 0.528266506110988, 0.251730884231095 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 99 coordinates: [ 0.391541991049358, 0.528266506110988, 0.751730884231095 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 100 coordinates: [ 0.891541991049358, 0.528266506110988, 0.751730884231095 ] mass: 127.600000 reduced_to: 97 - symbol: Te # 101 coordinates: [ 0.108458008950642, 0.028266506110988, 0.498269115768905 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 102 coordinates: [ 0.608458008950642, 0.028266506110988, 0.498269115768905 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 103 coordinates: [ 0.108458008950642, 0.028266506110988, 0.998269115768905 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 104 coordinates: [ 0.608458008950642, 0.028266506110988, 0.998269115768905 ] mass: 127.600000 reduced_to: 101 - symbol: Te # 105 coordinates: [ 0.108458008950642, 0.471733493889012, 0.248269115768906 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 106 coordinates: [ 0.608458008950642, 0.471733493889012, 0.248269115768906 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 107 coordinates: [ 0.108458008950642, 0.471733493889012, 0.748269115768906 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 108 coordinates: [ 0.608458008950642, 0.471733493889012, 0.748269115768906 ] mass: 127.600000 reduced_to: 105 - symbol: Te # 109 coordinates: [ 0.391541991049358, 0.971733493889012, 0.001730884231094 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 110 coordinates: [ 0.891541991049358, 0.971733493889012, 0.001730884231094 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 111 coordinates: [ 0.391541991049358, 0.971733493889012, 0.501730884231094 ] mass: 127.600000 reduced_to: 109 - symbol: Te # 112 coordinates: [ 0.891541991049358, 0.971733493889012, 0.501730884231094 ] mass: 127.600000 reduced_to: 109 - symbol: Tl # 113 coordinates: [ 0.391500900700276, 0.440908589458760, 0.008353614667950 ] mass: 204.383300 reduced_to: 113 - symbol: Tl # 114 coordinates: [ 0.891500900700277, 0.440908589458760, 0.008353614667950 ] mass: 204.383300 reduced_to: 113 - symbol: Tl # 115 coordinates: [ 0.391500900700276, 0.440908589458760, 0.508353614667950 ] mass: 204.383300 reduced_to: 113 - symbol: Tl # 116 coordinates: [ 0.891500900700277, 0.440908589458760, 0.508353614667950 ] mass: 204.383300 reduced_to: 113 - symbol: Tl # 117 coordinates: [ 0.108499099299723, 0.940908589458760, 0.241646385332049 ] mass: 204.383300 reduced_to: 117 - symbol: Tl # 118 coordinates: [ 0.608499099299723, 0.940908589458760, 0.241646385332049 ] mass: 204.383300 reduced_to: 117 - symbol: Tl # 119 coordinates: [ 0.108499099299723, 0.940908589458760, 0.741646385332050 ] mass: 204.383300 reduced_to: 117 - symbol: Tl # 120 coordinates: [ 0.608499099299723, 0.940908589458760, 0.741646385332050 ] mass: 204.383300 reduced_to: 117 - symbol: Tl # 121 coordinates: [ 0.108499099299723, 0.559091410541240, 0.491646385332050 ] mass: 204.383300 reduced_to: 121 - symbol: Tl # 122 coordinates: [ 0.608499099299723, 0.559091410541240, 0.491646385332050 ] mass: 204.383300 reduced_to: 121 - symbol: Tl # 123 coordinates: [ 0.108499099299723, 0.559091410541240, 0.991646385332050 ] mass: 204.383300 reduced_to: 121 - symbol: Tl # 124 coordinates: [ 0.608499099299723, 0.559091410541240, 0.991646385332050 ] mass: 204.383300 reduced_to: 121 - symbol: Tl # 125 coordinates: [ 0.391500900700276, 0.059091410541240, 0.258353614667950 ] mass: 204.383300 reduced_to: 125 - symbol: Tl # 126 coordinates: [ 0.891500900700277, 0.059091410541240, 0.258353614667950 ] mass: 204.383300 reduced_to: 125 - symbol: Tl # 127 coordinates: [ 0.391500900700276, 0.059091410541240, 0.758353614667950 ] mass: 204.383300 reduced_to: 125 - symbol: Tl # 128 coordinates: [ 0.891500900700277, 0.059091410541240, 0.758353614667950 ] mass: 204.383300 reduced_to: 125 - symbol: Tl # 129 coordinates: [ 0.244894947066836, 0.288874291043595, 0.107415481556054 ] mass: 204.383300 reduced_to: 129 - symbol: Tl # 130 coordinates: [ 0.744894947066836, 0.288874291043595, 0.107415481556054 ] mass: 204.383300 reduced_to: 129 - symbol: Tl # 131 coordinates: [ 0.244894947066836, 0.288874291043595, 0.607415481556054 ] mass: 204.383300 reduced_to: 129 - symbol: Tl # 132 coordinates: [ 0.744894947066836, 0.288874291043595, 0.607415481556054 ] mass: 204.383300 reduced_to: 129 - symbol: Tl # 133 coordinates: [ 0.255105052933164, 0.788874291043595, 0.142584518443946 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 134 coordinates: [ 0.755105052933164, 0.788874291043595, 0.142584518443946 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 135 coordinates: [ 0.255105052933164, 0.788874291043595, 0.642584518443946 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 136 coordinates: [ 0.755105052933164, 0.788874291043595, 0.642584518443946 ] mass: 204.383300 reduced_to: 133 - symbol: Tl # 137 coordinates: [ 0.255105052933164, 0.711125708956405, 0.392584518443946 ] mass: 204.383300 reduced_to: 137 - symbol: Tl # 138 coordinates: [ 0.755105052933164, 0.711125708956405, 0.392584518443946 ] mass: 204.383300 reduced_to: 137 - symbol: Tl # 139 coordinates: [ 0.255105052933164, 0.711125708956405, 0.892584518443946 ] mass: 204.383300 reduced_to: 137 - symbol: Tl # 140 coordinates: [ 0.755105052933164, 0.711125708956405, 0.892584518443946 ] mass: 204.383300 reduced_to: 137 - symbol: Tl # 141 coordinates: [ 0.244894947066836, 0.211125708956405, 0.357415481556054 ] mass: 204.383300 reduced_to: 141 - symbol: Tl # 142 coordinates: [ 0.744894947066836, 0.211125708956405, 0.357415481556054 ] mass: 204.383300 reduced_to: 141 - symbol: Tl # 143 coordinates: [ 0.244894947066836, 0.211125708956405, 0.857415481556054 ] mass: 204.383300 reduced_to: 141 - symbol: Tl # 144 coordinates: [ 0.744894947066836, 0.211125708956405, 0.857415481556054 ] mass: 204.383300 reduced_to: 141nac: born_effective_charge: - # 1 (O) - [ -2.091826770000000, 0.210559810000000, 0.304734091111111 ] - [ 0.193248130000000, -2.294290381111111, 0.024604970000000 ] - [ -0.149475890000000, -0.036822810000000, -2.876481051111111 ] - # 2 (O) - [ -2.091826770000000, -0.210559810000000, 0.304734091111111 ] - [ -0.193248130000000, -2.294290381111111, -0.024604970000000 ] - [ -0.149475890000000, 0.036822810000000, -2.876481051111111 ] - # 3 (O) - [ -2.091826770000000, 0.210559810000000, 0.304734091111111 ] - [ 0.193248130000000, -2.294290381111111, 0.024604970000000 ] - [ -0.149475890000000, -0.036822810000000, -2.876481051111111 ] - # 4 (O) - [ -2.091826770000000, -0.210559810000000, 0.304734091111111 ] - [ -0.193248130000000, -2.294290381111111, -0.024604970000000 ] - [ -0.149475890000000, 0.036822810000000, -2.876481051111111 ] - # 5 (O) - [ -2.625548110000000, -0.264281680000000, 0.554446851111111 ] - [ -0.159386660000000, -2.585056531111111, 0.579169240000000 ] - [ 1.194323560000000, 0.910629100000000, -2.252933991111111 ] - # 6 (O) - [ -2.625548110000000, 0.264281680000000, 0.554446851111111 ] - [ 0.159386660000000, -2.585056531111111, -0.579169240000000 ] - [ 1.194323560000000, -0.910629100000000, -2.252933991111111 ] - # 7 (O) - [ -2.625548110000000, -0.264281680000000, 0.554446851111111 ] - [ -0.159386660000000, -2.585056531111111, 0.579169240000000 ] - [ 1.194323560000000, 0.910629100000000, -2.252933991111111 ] - # 8 (O) - [ -2.625548110000000, 0.264281680000000, 0.554446851111111 ] - [ 0.159386660000000, -2.585056531111111, -0.579169240000000 ] - [ 1.194323560000000, -0.910629100000000, -2.252933991111111 ] - # 9 (O) - [ -2.629545810000000, 0.531538350000000, 0.123186071111111 ] - [ 1.003771450000000, -2.238501101111111, -0.131076890000000 ] - [ 0.760472590000000, -0.412077290000000, -1.798008171111111 ] - # 10 (O) - [ -2.629545810000000, -0.531538350000000, 0.123186071111111 ] - [ -1.003771450000000, -2.238501101111111, 0.131076890000000 ] - [ 0.760472590000000, 0.412077290000000, -1.798008171111111 ] - # 11 (O) - [ -2.629545810000000, 0.531538350000000, 0.123186071111111 ] - [ 1.003771450000000, -2.238501101111111, -0.131076890000000 ] - [ 0.760472590000000, -0.412077290000000, -1.798008171111111 ] - # 12 (O) - [ -2.629545810000000, -0.531538350000000, 0.123186071111111 ] - [ -1.003771450000000, -2.238501101111111, 0.131076890000000 ] - [ 0.760472590000000, 0.412077290000000, -1.798008171111111 ] - # 13 (O) - [ -2.119983180000000, 0.678027930000000, 0.405499031111111 ] - [ -0.155772890000000, -3.949517791111111, -1.265007130000000 ] - [ 0.077631840000000, -1.034387390000000, -2.308215661111111 ] - # 14 (O) - [ -2.119983180000000, -0.678027930000000, 0.405499031111111 ] - [ 0.155772890000000, -3.949517791111111, 1.265007130000000 ] - [ 0.077631840000000, 1.034387390000000, -2.308215661111111 ] - # 15 (O) - [ -2.119983180000000, 0.678027930000000, 0.405499031111111 ] - [ -0.155772890000000, -3.949517791111111, -1.265007130000000 ] - [ 0.077631840000000, -1.034387390000000, -2.308215661111111 ] - # 16 (O) - [ -2.119983180000000, -0.678027930000000, 0.405499031111111 ] - [ 0.155772890000000, -3.949517791111111, 1.265007130000000 ] - [ 0.077631840000000, 1.034387390000000, -2.308215661111111 ] - # 17 (O) - [ -1.602975840000000, -0.206952280000000, 0.141716731111111 ] - [ -0.694659860000000, -3.094742131111111, -1.452215990000000 ] - [ -0.342740260000000, -1.131498810000000, -3.303036681111111 ] - # 18 (O) - [ -1.602975840000000, 0.206952280000000, 0.141716731111111 ] - [ 0.694659860000000, -3.094742131111111, 1.452215990000000 ] - [ -0.342740260000000, 1.131498810000000, -3.303036681111111 ] - # 19 (O) - [ -1.602975840000000, -0.206952280000000, 0.141716731111111 ] - [ -0.694659860000000, -3.094742131111111, -1.452215990000000 ] - [ -0.342740260000000, -1.131498810000000, -3.303036681111111 ] - # 20 (O) - [ -1.602975840000000, 0.206952280000000, 0.141716731111111 ] - [ 0.694659860000000, -3.094742131111111, 1.452215990000000 ] - [ -0.342740260000000, 1.131498810000000, -3.303036681111111 ] - # 21 (Te) - [ 3.137164600000000, -0.230193180000000, -0.533219298888889 ] - [ -1.514784590000000, 5.673136368888889, -0.764644740000000 ] - [ -0.422394240000000, -1.228580010000000, 3.863917138888889 ] - # 22 (Te) - [ 3.137164600000000, 0.230193180000000, -0.533219298888889 ] - [ 1.514784590000000, 5.673136368888889, 0.764644740000000 ] - [ -0.422394240000000, 1.228580010000000, 3.863917138888889 ] - # 23 (Te) - [ 3.137164600000000, -0.230193180000000, -0.533219298888889 ] - [ -1.514784590000000, 5.673136368888889, -0.764644740000000 ] - [ -0.422394240000000, -1.228580010000000, 3.863917138888889 ] - # 24 (Te) - [ 3.137164600000000, 0.230193180000000, -0.533219298888889 ] - [ 1.514784590000000, 5.673136368888889, 0.764644740000000 ] - [ -0.422394240000000, 1.228580010000000, 3.863917138888889 ] - # 25 (Te) - [ 3.405015790000000, -0.879083830000000, -0.835103778888889 ] - [ -1.475233660000000, 5.199603848888889, -1.474493870000000 ] - [ -1.197721590000000, -0.590597870000000, 4.960669018888889 ] - # 26 (Te) - [ 3.405015790000000, 0.879083830000000, -0.835103778888889 ] - [ 1.475233660000000, 5.199603848888889, 1.474493870000000 ] - [ -1.197721590000000, 0.590597870000000, 4.960669018888889 ] - # 27 (Te) - [ 3.405015790000000, -0.879083830000000, -0.835103778888889 ] - [ -1.475233660000000, 5.199603848888889, -1.474493870000000 ] - [ -1.197721590000000, -0.590597870000000, 4.960669018888889 ] - # 28 (Te) - [ 3.405015790000000, 0.879083830000000, -0.835103778888889 ] - [ 1.475233660000000, 5.199603848888889, 1.474493870000000 ] - [ -1.197721590000000, 0.590597870000000, 4.960669018888889 ] - # 29 (Tl) - [ 2.032656250000000, 0.034776010000000, -0.317122968888889 ] - [ 0.146867850000000, 1.955872038888889, 0.239241440000000 ] - [ -0.224704340000000, 0.363565730000000, 1.795615878888889 ] - # 30 (Tl) - [ 2.032656250000000, -0.034776010000000, -0.317122968888889 ] - [ -0.146867850000000, 1.955872038888889, -0.239241440000000 ] - [ -0.224704340000000, -0.363565730000000, 1.795615878888889 ] - # 31 (Tl) - [ 2.032656250000000, 0.034776010000000, -0.317122968888889 ] - [ 0.146867850000000, 1.955872038888889, 0.239241440000000 ] - [ -0.224704340000000, 0.363565730000000, 1.795615878888889 ] - # 32 (Tl) - [ 2.032656250000000, -0.034776010000000, -0.317122968888889 ] - [ -0.146867850000000, 1.955872038888889, -0.239241440000000 ] - [ -0.224704340000000, -0.363565730000000, 1.795615878888889 ] - # 33 (Tl) - [ 2.495043070000000, 0.410587390000000, 0.155863271111111 ] - [ 0.276942420000000, 1.333495678888889, 0.133669000000000 ] - [ 0.304608330000000, 0.122415090000000, 1.918473518888889 ] - # 34 (Tl) - [ 2.495043070000000, -0.410587390000000, 0.155863271111111 ] - [ -0.276942420000000, 1.333495678888889, -0.133669000000000 ] - [ 0.304608330000000, -0.122415090000000, 1.918473518888889 ] - # 35 (Tl) - [ 2.495043070000000, 0.410587390000000, 0.155863271111111 ] - 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atom: 101 pair_distance: 7.18275757 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16207, 16208, 16209, 16210, 16211, 16212 ] - atom: 102 pair_distance: 5.66430538 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16213, 16214, 16215, 16216, 16217, 16218 ] - atom: 103 pair_distance: 6.39536753 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16219, 16220, 16221, 16222, 16223, 16224 ] - atom: 104 pair_distance: 8.44541031 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16225, 16226, 16227, 16228, 16229, 16230 ] - atom: 105 pair_distance: 4.06170879 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16231, 16232, 16233, 16234, 16235, 16236 ] - atom: 106 pair_distance: 4.68569819 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16237, 16238, 16239, 16240, 16241, 16242 ] - atom: 107 pair_distance: 8.73547722 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16243, 16244, 16245, 16246, 16247, 16248 ] - atom: 108 pair_distance: 7.29503475 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16249, 16250, 16251, 16252, 16253, 16254 ] - atom: 109 pair_distance: 6.30156470 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16255, 16256, 16257, 16258, 16259, 16260 ] - atom: 110 pair_distance: 7.35816615 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16261, 16262, 16263, 16264, 16265, 16266 ] - atom: 111 pair_distance: 4.80701763 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16267, 16268, 16269, 16270, 16271, 16272 ] - atom: 112 pair_distance: 7.83219127 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16273, 16274, 16275, 16276, 16277, 16278 ] - atom: 113 pair_distance: 5.79031763 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16279, 16280, 16281, 16282, 16283, 16284 ] - atom: 114 pair_distance: 6.97355521 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16285, 16286, 16287, 16288, 16289, 16290 ] - atom: 115 pair_distance: 4.33558015 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16291, 16292, 16293, 16294, 16295, 16296 ] - atom: 116 pair_distance: 7.50754649 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16297, 16298, 16299, 16300, 16301, 16302 ] - atom: 117 pair_distance: 4.56257073 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16303, 16304, 16305, 16306, 16307, 16308 ] - atom: 118 pair_distance: 5.19087117 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16309, 16310, 16311, 16312, 16313, 16314 ] - atom: 119 pair_distance: 9.08294620 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16315, 16316, 16317, 16318, 16319, 16320 ] - atom: 120 pair_distance: 7.50567331 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16321, 16322, 16323, 16324, 16325, 16326 ] - atom: 121 pair_distance: 5.87665205 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16327, 16328, 16329, 16330, 16331, 16332 ] - atom: 122 pair_distance: 3.96196807 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16333, 16334, 16335, 16336, 16337, 16338 ] - atom: 123 pair_distance: 5.07104871 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16339, 16340, 16341, 16342, 16343, 16344 ] - atom: 124 pair_distance: 7.53721214 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16345, 16346, 16347, 16348, 16349, 16350 ] - atom: 125 pair_distance: 4.69075449 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16351, 16352, 16353, 16354, 16355, 16356 ] - atom: 126 pair_distance: 7.87856660 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16357, 16358, 16359, 16360, 16361, 16362 ] - atom: 127 pair_distance: 8.81901462 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16363, 16364, 16365, 16366, 16367, 16368 ] - atom: 128 pair_distance: 9.50658076 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16369, 16370, 16371, 16372, 16373, 16374 ] - atom: 129 pair_distance: 5.41046317 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16375, 16376, 16377, 16378, 16379, 16380 ] - atom: 130 pair_distance: 8.76325229 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16381, 16382, 16383, 16384, 16385, 16386 ] - atom: 131 pair_distance: 7.55775057 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16387, 16388, 16389, 16390, 16391, 16392 ] - atom: 132 pair_distance: 7.39656626 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16393, 16394, 16395, 16396, 16397, 16398 ] - atom: 133 pair_distance: 2.77040155 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16399, 16400, 16401, 16402, 16403, 16404 ] - atom: 134 pair_distance: 7.33345872 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16405, 16406, 16407, 16408, 16409, 16410 ] - atom: 135 pair_distance: 6.66483220 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16411, 16412, 16413, 16414, 16415, 16416 ] - atom: 136 pair_distance: 6.37123223 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16417, 16418, 16419, 16420, 16421, 16422 ] - atom: 137 pair_distance: 2.59390069 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16423, 16424, 16425, 16426, 16427, 16428 ] - atom: 138 pair_distance: 5.27890830 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16429, 16430, 16431, 16432, 16433, 16434 ] - atom: 139 pair_distance: 6.36284697 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16435, 16436, 16437, 16438, 16439, 16440 ] - atom: 140 pair_distance: 8.48622193 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16441, 16442, 16443, 16444, 16445, 16446 ] - atom: 141 pair_distance: 5.90070557 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16447, 16448, 16449, 16450, 16451, 16452 ] - atom: 142 pair_distance: 7.57455379 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 16453, 16454, 16455, 16456, 16457, 16458 ] - 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atom: 127 pair_distance: 7.51152188 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46603, 46604, 46605, 46606, 46607, 46608 ] - atom: 128 pair_distance: 6.54071152 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46609, 46610, 46611, 46612, 46613, 46614 ] - atom: 129 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46615, 46616, 46617, 46618, 46619, 46620 ] - atom: 130 pair_distance: 7.16242184 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46621, 46622, 46623, 46624, 46625, 46626 ] - atom: 131 pair_distance: 8.39656860 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46627, 46628, 46629, 46630, 46631, 46632 ] - atom: 132 pair_distance: 8.47766304 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46633, 46634, 46635, 46636, 46637, 46638 ] - atom: 133 pair_distance: 5.95649717 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46639, 46640, 46641, 46642, 46643, 46644 ] - atom: 134 pair_distance: 9.23921849 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46645, 46646, 46647, 46648, 46649, 46650 ] - 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atom: 137 pair_distance: 6.88941903 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46663, 46664, 46665, 46666, 46667, 46668 ] - atom: 138 pair_distance: 8.50772909 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46669, 46670, 46671, 46672, 46673, 46674 ] - atom: 139 pair_distance: 6.21012988 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46675, 46676, 46677, 46678, 46679, 46680 ] - atom: 140 pair_distance: 8.14352789 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46681, 46682, 46683, 46684, 46685, 46686 ] - 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atom: 143 pair_distance: 4.29840140 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46699, 46700, 46701, 46702, 46703, 46704 ] - atom: 144 pair_distance: 6.69407209 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 ] - [ -0.0041513197714078, 0.0000000000000000, 0.0090976120029114 ] - [ 0.0041513197714078, 0.0000000000000000, -0.0090976120029114 ] displacement_ids: [ 46705, 46706, 46707, 46708, 46709, 46710 ]displacement_pair_info: number_of_singles: 54 number_of_pairs: 46656 duplicated_supercell_ids: # 0 means perfect supercell - 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