# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/009cb217-2c2b-42d0-9483-b31bc89ab833/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 Ba4Ti2PtO10 / Cmce (64) / materials id 558894](https://mdr.nims.go.jp/datasets/947443df-7e14-440f-bb13-ecf247289c06) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Cmce" number: 64 Hall_symbol: "-C 2ac 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - 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symbol: O # 65 coordinates: [ 0.375000000000000, 0.122965107967997, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.875000000000000, 0.122965107967997, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.125000000000000, 0.122965107967997, 0.750000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 68 coordinates: [ 0.625000000000000, 0.122965107967997, 0.750000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 69 coordinates: [ 0.250000000000000, 0.229404473908121, 0.150357424061011 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.750000000000000, 0.229404473908121, 0.150357424061011 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.250000000000000, 0.464978549589345, 0.848571844296712 ] mass: 15.999400 reduced_to: 71 - symbol: O # 72 coordinates: [ 0.750000000000000, 0.464978549589345, 0.848571844296712 ] mass: 15.999400 reduced_to: 71 - symbol: O # 73 coordinates: [ 0.375000000000000, 0.377034892032003, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.875000000000000, 0.377034892032003, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.113112128240030, 0.390219840821811, 0.462593048526074 ] mass: 15.999400 reduced_to: 75 - symbol: O # 76 coordinates: [ 0.613112128240029, 0.390219840821811, 0.462593048526074 ] mass: 15.999400 reduced_to: 75 - symbol: O # 77 coordinates: [ 0.000000000000000, 0.229404473908121, 0.349642575938989 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.500000000000000, 0.229404473908121, 0.349642575938989 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.250000000000000, 0.035021450410655, 0.348571844296712 ] mass: 15.999400 reduced_to: 79 - symbol: O # 80 coordinates: [ 0.750000000000000, 0.035021450410655, 0.348571844296712 ] mass: 15.999400 reduced_to: 79 - symbol: O # 81 coordinates: [ 0.125000000000000, 0.377034892032003, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.625000000000000, 0.377034892032003, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.113112128240030, 0.109780159178189, 0.962593048526074 ] mass: 15.999400 reduced_to: 83 - symbol: O # 84 coordinates: [ 0.613112128240029, 0.109780159178189, 0.962593048526074 ] mass: 15.999400 reduced_to: 83 - symbol: O # 85 coordinates: [ 0.363112128240029, 0.109780159178189, 0.537406951473926 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.863112128240029, 0.109780159178189, 0.537406951473926 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.250000000000000, 0.270595526091879, 0.650357424061011 ] mass: 15.999400 reduced_to: 87 - symbol: O # 88 coordinates: [ 0.750000000000000, 0.270595526091879, 0.650357424061011 ] mass: 15.999400 reduced_to: 87 - symbol: O # 89 coordinates: [ 0.386887871759971, 0.109780159178189, 0.962593048526074 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.886887871759971, 0.109780159178189, 0.962593048526074 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.136887871759970, 0.109780159178189, 0.537406951473926 ] mass: 15.999400 reduced_to: 91 - symbol: O # 92 coordinates: [ 0.636887871759971, 0.109780159178189, 0.537406951473926 ] mass: 15.999400 reduced_to: 91 - symbol: O # 93 coordinates: [ 0.000000000000000, 0.035021450410655, 0.151428155703289 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.500000000000000, 0.035021450410655, 0.151428155703289 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.363112128240029, 0.390219840821811, 0.037406951473926 ] mass: 15.999400 reduced_to: 95 - symbol: O # 96 coordinates: [ 0.863112128240029, 0.390219840821811, 0.037406951473926 ] mass: 15.999400 reduced_to: 95 - symbol: O # 97 coordinates: [ 0.250000000000000, 0.964978549589345, 0.651428155703288 ] mass: 15.999400 reduced_to: 57 - symbol: O # 98 coordinates: [ 0.750000000000000, 0.964978549589345, 0.651428155703288 ] mass: 15.999400 reduced_to: 57 - symbol: O # 99 coordinates: [ 0.250000000000000, 0.770595526091879, 0.849642575938989 ] mass: 15.999400 reduced_to: 59 - symbol: O # 100 coordinates: [ 0.750000000000000, 0.770595526091879, 0.849642575938989 ] mass: 15.999400 reduced_to: 59 - symbol: O # 101 coordinates: [ 0.136887871759970, 0.890219840821810, 0.462593048526074 ] mass: 15.999400 reduced_to: 61 - symbol: O # 102 coordinates: [ 0.636887871759971, 0.890219840821810, 0.462593048526074 ] mass: 15.999400 reduced_to: 61 - symbol: O # 103 coordinates: [ 0.386887871759971, 0.890219840821810, 0.037406951473926 ] mass: 15.999400 reduced_to: 63 - symbol: O # 104 coordinates: [ 0.886887871759971, 0.890219840821810, 0.037406951473926 ] mass: 15.999400 reduced_to: 63 - symbol: O # 105 coordinates: [ 0.125000000000000, 0.622965107967997, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 106 coordinates: [ 0.625000000000000, 0.622965107967997, 0.750000000000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 107 coordinates: [ 0.375000000000000, 0.622965107967997, 0.750000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 108 coordinates: [ 0.875000000000000, 0.622965107967997, 0.750000000000000 ] mass: 15.999400 reduced_to: 67 - symbol: O # 109 coordinates: [ 0.000000000000000, 0.729404473908121, 0.150357424061011 ] mass: 15.999400 reduced_to: 69 - symbol: O # 110 coordinates: [ 0.500000000000000, 0.729404473908121, 0.150357424061011 ] mass: 15.999400 reduced_to: 69 - symbol: O # 111 coordinates: [ 0.000000000000000, 0.964978549589345, 0.848571844296712 ] mass: 15.999400 reduced_to: 71 - symbol: O # 112 coordinates: [ 0.500000000000000, 0.964978549589345, 0.848571844296712 ] mass: 15.999400 reduced_to: 71 - symbol: O # 113 coordinates: [ 0.125000000000000, 0.877034892032003, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 114 coordinates: [ 0.625000000000000, 0.877034892032003, 0.250000000000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 115 coordinates: [ 0.363112128240029, 0.890219840821810, 0.462593048526074 ] mass: 15.999400 reduced_to: 75 - symbol: O # 116 coordinates: [ 0.863112128240029, 0.890219840821810, 0.462593048526074 ] mass: 15.999400 reduced_to: 75 - symbol: O # 117 coordinates: [ 0.250000000000000, 0.729404473908121, 0.349642575938989 ] mass: 15.999400 reduced_to: 77 - symbol: O # 118 coordinates: [ 0.750000000000000, 0.729404473908121, 0.349642575938989 ] mass: 15.999400 reduced_to: 77 - symbol: O # 119 coordinates: [ 0.000000000000000, 0.535021450410655, 0.348571844296712 ] mass: 15.999400 reduced_to: 79 - symbol: O # 120 coordinates: [ 0.500000000000000, 0.535021450410655, 0.348571844296712 ] mass: 15.999400 reduced_to: 79 - symbol: O # 121 coordinates: [ 0.375000000000000, 0.877034892032003, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 122 coordinates: [ 0.875000000000000, 0.877034892032003, 0.250000000000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 123 coordinates: [ 0.363112128240029, 0.609780159178190, 0.962593048526074 ] mass: 15.999400 reduced_to: 83 - symbol: O # 124 coordinates: [ 0.863112128240029, 0.609780159178190, 0.962593048526074 ] mass: 15.999400 reduced_to: 83 - symbol: O # 125 coordinates: [ 0.113112128240030, 0.609780159178190, 0.537406951473926 ] mass: 15.999400 reduced_to: 85 - symbol: O # 126 coordinates: [ 0.613112128240029, 0.609780159178190, 0.537406951473926 ] mass: 15.999400 reduced_to: 85 - symbol: O # 127 coordinates: [ 0.000000000000000, 0.770595526091879, 0.650357424061011 ] mass: 15.999400 reduced_to: 87 - symbol: O # 128 coordinates: [ 0.500000000000000, 0.770595526091879, 0.650357424061011 ] mass: 15.999400 reduced_to: 87 - symbol: O # 129 coordinates: [ 0.136887871759970, 0.609780159178190, 0.962593048526074 ] mass: 15.999400 reduced_to: 89 - symbol: O # 130 coordinates: [ 0.636887871759971, 0.609780159178190, 0.962593048526074 ] mass: 15.999400 reduced_to: 89 - symbol: O # 131 coordinates: [ 0.386887871759971, 0.609780159178190, 0.537406951473926 ] mass: 15.999400 reduced_to: 91 - symbol: O # 132 coordinates: [ 0.886887871759971, 0.609780159178190, 0.537406951473926 ] mass: 15.999400 reduced_to: 91 - symbol: O # 133 coordinates: [ 0.250000000000000, 0.535021450410655, 0.151428155703289 ] mass: 15.999400 reduced_to: 93 - symbol: O # 134 coordinates: [ 0.750000000000000, 0.535021450410655, 0.151428155703289 ] mass: 15.999400 reduced_to: 93 - symbol: O # 135 coordinates: [ 0.113112128240030, 0.890219840821810, 0.037406951473926 ] mass: 15.999400 reduced_to: 95 - symbol: O # 136 coordinates: [ 0.613112128240029, 0.890219840821810, 0.037406951473926 ] mass: 15.999400 reduced_to: 95nac: born_effective_charge: - # 1 (Ba) - [ 3.051798440000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.780518951176471, -0.054121070000000 ] - [ 0.000000000000000, -0.132257730000000, 2.854431229411766 ] - # 2 (Ba) - [ 2.707891290000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.458112051176469, 0.767635900000000 ] - [ 0.000000000000000, 0.451278360000000, 2.496180039411765 ] - # 3 (Ba) - [ 2.707891290000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.458112051176469, -0.767635900000000 ] - [ 0.000000000000000, -0.451278360000000, 2.496180039411765 ] - # 4 (Ba) - [ 3.051798440000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.780518951176471, 0.054121070000000 ] - [ 0.000000000000000, 0.132257730000000, 2.854431229411766 ] - # 5 (Ba) - [ 3.051798440000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.780518951176471, 0.054121070000000 ] - [ 0.000000000000000, 0.132257730000000, 2.854431229411766 ] - # 6 (Ba) - [ 2.707891290000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.458112051176469, -0.767635900000000 ] - [ 0.000000000000000, -0.451278360000000, 2.496180039411765 ] - # 7 (Ba) - [ 3.051798440000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 2.780518951176471, -0.054121070000000 ] - [ 0.000000000000000, -0.132257730000000, 2.854431229411766 ] - # 8 (Ba) - [ 2.707891290000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 3.458112051176469, 0.767635900000000 ] - [ 0.000000000000000, 0.451278360000000, 2.496180039411765 ] - # 9 (Ti) - [ 5.264724300000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.548798641176471, -0.755620120000000 ] - [ 0.000000000000000, -0.768175100000000, 5.847561799411763 ] - # 10 (Ti) - [ 5.264724300000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.548798641176471, 0.755620120000000 ] - [ 0.000000000000000, 0.768175100000000, 5.847561799411763 ] - # 11 (Ti) - [ 5.264724300000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.548798641176471, -0.755620120000000 ] - [ 0.000000000000000, -0.768175100000000, 5.847561799411763 ] - # 12 (Ti) - [ 5.264724300000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 4.548798641176471, 0.755620120000000 ] - [ 0.000000000000000, 0.768175100000000, 5.847561799411763 ] - # 13 (Pt) - [ 1.254160180000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.917767781176470, -0.053036380000000 ] - [ 0.000000000000000, -0.571065490000000, 1.831879849411765 ] - # 14 (Pt) - [ 1.254160180000000, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, 1.917767781176470, 0.053036380000000 ] - [ 0.000000000000000, 0.571065490000000, 1.831879849411765 ] - # 15 (O) - [ -1.525934729999999, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.175896918823530, 0.192934710000000 ] - [ 0.000000000000000, 0.115628000000000, -2.909312670588234 ] - # 16 (O) - [ -1.716816879999999, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -4.021139598823528, -0.078178000000000 ] - [ 0.000000000000000, -0.185716560000000, -1.526423810588235 ] - # 17 (O) - [ -2.165266659999999, -0.396754560000000, 0.045952330000000 ] - [ -0.482720980000000, -2.111666898823529, -0.221090410000000 ] - [ 0.062468790000000, -0.628488480000000, -2.108656400588235 ] - # 18 (O) - [ -2.165266659999999, -0.396754560000000, -0.045952330000000 ] - [ -0.482720980000000, -2.111666898823529, 0.221090410000000 ] - [ -0.062468790000000, 0.628488480000000, -2.108656400588235 ] - # 19 (O) - [ -4.078209190000000, 0.000000000000000, -2.074016709999999 ] - [ -0.000000000000000, -1.325943218823529, 0.000000000000000 ] - [ -1.954301140000001, 0.000000000000000, -3.461063710588234 ] - # 20 (O) - [ -4.078209190000000, 0.000000000000000, 2.074016709999999 ] - [ -0.000000000000000, -1.325943218823529, 0.000000000000000 ] - [ 1.954301140000001, 0.000000000000000, -3.461063710588234 ] - # 21 (O) - [ -1.716816879999999, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -4.021139598823528, -0.078178000000000 ] - [ 0.000000000000000, -0.185716560000000, -1.526423810588235 ] - # 22 (O) - [ -1.525934729999999, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.175896918823530, -0.192934710000000 ] - [ 0.000000000000000, -0.115628000000000, -2.909312670588234 ] - # 23 (O) - [ -4.078209190000000, 0.000000000000000, -2.074016709999999 ] - [ -0.000000000000000, -1.325943218823529, 0.000000000000000 ] - [ -1.954301140000001, 0.000000000000000, -3.461063710588234 ] - # 24 (O) - [ -2.165266659999999, 0.396754560000000, -0.045952330000000 ] - [ 0.482720980000000, -2.111666898823529, -0.221090410000000 ] - [ -0.062468790000000, -0.628488480000000, -2.108656400588235 ] - # 25 (O) - [ -1.716816879999999, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -4.021139598823528, 0.078178000000000 ] - [ 0.000000000000000, 0.185716560000000, -1.526423810588235 ] - # 26 (O) - [ -1.525934729999999, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.175896918823530, 0.192934710000000 ] - [ 0.000000000000000, 0.115628000000000, -2.909312670588234 ] - # 27 (O) - [ -4.078209190000000, 0.000000000000000, 2.074016709999999 ] - [ -0.000000000000000, -1.325943218823529, 0.000000000000000 ] - [ 1.954301140000001, 0.000000000000000, -3.461063710588234 ] - # 28 (O) - [ -2.165266659999999, -0.396754560000000, -0.045952330000000 ] - [ -0.482720980000000, -2.111666898823529, 0.221090410000000 ] - [ -0.062468790000000, 0.628488480000000, -2.108656400588235 ] - # 29 (O) - [ -2.165266659999999, -0.396754560000000, 0.045952330000000 ] - [ -0.482720980000000, -2.111666898823529, -0.221090410000000 ] - [ 0.062468790000000, -0.628488480000000, -2.108656400588235 ] - # 30 (O) - [ -1.716816879999999, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -4.021139598823528, 0.078178000000000 ] - [ 0.000000000000000, 0.185716560000000, -1.526423810588235 ] - # 31 (O) - [ -2.165266659999999, 0.396754560000000, 0.045952330000000 ] - [ 0.482720980000000, -2.111666898823529, 0.221090410000000 ] - [ 0.062468790000000, 0.628488480000000, -2.108656400588235 ] - # 32 (O) - [ -2.165266659999999, 0.396754560000000, -0.045952330000000 ] - [ 0.482720980000000, -2.111666898823529, -0.221090410000000 ] - [ -0.062468790000000, -0.628488480000000, -2.108656400588235 ] - # 33 (O) - [ -1.525934729999999, 0.000000000000000, -0.000000000000000 ] - [ -0.000000000000000, -2.175896918823530, -0.192934710000000 ] - [ 0.000000000000000, -0.115628000000000, -2.909312670588234 ] - # 34 (O) - [ -2.165266659999999, 0.396754560000000, 0.045952330000000 ] - [ 0.482720980000000, -2.111666898823529, 0.221090410000000 ] - [ 0.062468790000000, 0.628488480000000, -2.108656400588235 ] dielectric_constant: - [ 4.899446760000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.107578680000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.298590910000001 ] 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: - [ 0.0100000000000000, 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: [ 49, 50, 51, 52, 53, 54 ] - atom: 2 pair_distance: 5.76506237 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: [ 55, 56, 57, 58, 59, 60 ] - atom: 3 pair_distance: 4.50547640 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: [ 61, 62, 63, 64, 65, 66 ] - atom: 4 pair_distance: 7.31677946 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: [ 67, 68, 69, 70, 71, 72 ] - atom: 5 pair_distance: 7.42945890 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - 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atom: 131 pair_distance: 7.07991015 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: [ 28813, 28814, 28815, 28816, 28817, 28818 ] - atom: 132 pair_distance: 9.04326563 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: [ 28819, 28820, 28821, 28822, 28823, 28824 ] - 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