# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/00ffca98-90cb-4c3e-aaff-a4eca385624c/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 CsAuCl3 / I4/mmm (139) / materials id 23484](https://mdr.nims.go.jp/datasets/fc2c067e-c5d1-47e0-a82f-47c1ef9cdd6a) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/mmm" number: 139 Hall_symbol: "-I 4 2"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ -3.654640915000000, 3.654640915000000, 5.416985520000000 ] # a - [ 3.654640915000000, -3.654640915000000, 5.416985520000000 ] # b - [ 3.654640915000000, 3.654640915000000, -5.416985520000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.288108285926590, 0.288108285926590, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 2 coordinates: [ 0.711891714073410, 0.711891714073410, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 3 coordinates: [ 0.774416385675365, 0.774416385675365, 0.548832771350730 ] mass: 35.453000 - symbol: Cl # 4 coordinates: [ 0.774416385675365, 0.225583614324635, 0.000000000000000 ] mass: 35.453000 - symbol: Cl # 5 coordinates: [ 0.225583614324635, 0.225583614324635, 0.451167228649270 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.225583614324635, 0.774416385675365, 0.000000000000000 ] mass: 35.453000 - symbol: Cs # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 132.905452 - symbol: Au # 9 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 - symbol: Au # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reciprocal_lattice: # without 2pi - [ 0.000000000000000, 0.136812346719979, 0.092302258913921 ] # a* - [ 0.136812346719979, 0.000000000000000, 0.092302258913921 ] # b* - [ 0.136812346719979, 0.136812346719979, 0.000000000000000 ] # c*unit_cell: lattice: - [ 7.309281830000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.309281830000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.833971040000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.288108285926590 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.500000000000000, 0.211891714073410 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 3 coordinates: [ 0.774416385675365, 0.774416385675365, 0.000000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 4 coordinates: [ 0.225583614324635, 0.774416385675365, 0.000000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.225583614324635, 0.225583614324635, 0.000000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.774416385675365, 0.225583614324635, 0.000000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.788108285926590 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711891714073410 ] mass: 35.453000 reduced_to: 2 - symbol: Cl # 9 coordinates: [ 0.274416385675365, 0.274416385675365, 0.500000000000000 ] mass: 35.453000 reduced_to: 3 - symbol: Cl # 10 coordinates: [ 0.725583614324635, 0.274416385675365, 0.500000000000000 ] mass: 35.453000 reduced_to: 4 - symbol: Cl # 11 coordinates: [ 0.725583614324635, 0.725583614324635, 0.500000000000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 12 coordinates: [ 0.274416385675365, 0.725583614324635, 0.500000000000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cs # 13 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Cs # 15 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 16 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 14 - symbol: Au # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 18 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 18 - symbol: Au # 19 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 17 - symbol: Au # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 18supercell: lattice: - [ 14.618563660000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 14.618563660000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.833971040000000 ] # c points: - symbol: Cl # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.288108285926590 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.288108285926590 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.288108285926590 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 4 coordinates: [ 0.500000000000000, 0.500000000000000, 0.288108285926590 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 5 coordinates: [ 0.250000000000000, 0.250000000000000, 0.211891714073410 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.750000000000000, 0.250000000000000, 0.211891714073410 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 7 coordinates: [ 0.250000000000000, 0.750000000000000, 0.211891714073410 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 8 coordinates: [ 0.750000000000000, 0.750000000000000, 0.211891714073410 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 9 coordinates: [ 0.387208192837682, 0.387208192837682, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.887208192837682, 0.387208192837682, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 11 coordinates: [ 0.387208192837682, 0.887208192837682, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 12 coordinates: [ 0.887208192837682, 0.887208192837682, 0.000000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 13 coordinates: [ 0.112791807162318, 0.387208192837682, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.612791807162318, 0.387208192837682, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 15 coordinates: [ 0.112791807162318, 0.887208192837682, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 16 coordinates: [ 0.612791807162318, 0.887208192837682, 0.000000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 17 coordinates: [ 0.112791807162318, 0.112791807162318, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.612791807162318, 0.112791807162318, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 19 coordinates: [ 0.112791807162318, 0.612791807162318, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 20 coordinates: [ 0.612791807162318, 0.612791807162318, 0.000000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 21 coordinates: [ 0.387208192837682, 0.112791807162318, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 22 coordinates: [ 0.887208192837682, 0.112791807162318, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 23 coordinates: [ 0.387208192837682, 0.612791807162318, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 24 coordinates: [ 0.887208192837682, 0.612791807162318, 0.000000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 25 coordinates: [ 0.250000000000000, 0.250000000000000, 0.788108285926590 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 26 coordinates: [ 0.750000000000000, 0.250000000000000, 0.788108285926590 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 27 coordinates: [ 0.250000000000000, 0.750000000000000, 0.788108285926590 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 28 coordinates: [ 0.750000000000000, 0.750000000000000, 0.788108285926590 ] mass: 35.453000 reduced_to: 1 - symbol: Cl # 29 coordinates: [ 0.000000000000000, 0.000000000000000, 0.711891714073410 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 30 coordinates: [ 0.500000000000000, 0.000000000000000, 0.711891714073410 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.711891714073410 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 32 coordinates: [ 0.500000000000000, 0.500000000000000, 0.711891714073410 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 33 coordinates: [ 0.137208192837683, 0.137208192837683, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 34 coordinates: [ 0.637208192837682, 0.137208192837683, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 35 coordinates: [ 0.137208192837683, 0.637208192837682, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 36 coordinates: [ 0.637208192837682, 0.637208192837682, 0.500000000000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 37 coordinates: [ 0.362791807162318, 0.137208192837683, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 38 coordinates: [ 0.862791807162318, 0.137208192837683, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 39 coordinates: [ 0.362791807162318, 0.637208192837682, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 40 coordinates: [ 0.862791807162318, 0.637208192837682, 0.500000000000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 41 coordinates: [ 0.362791807162318, 0.362791807162318, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 42 coordinates: [ 0.862791807162318, 0.362791807162318, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 43 coordinates: [ 0.362791807162318, 0.862791807162318, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 44 coordinates: [ 0.862791807162318, 0.862791807162318, 0.500000000000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 45 coordinates: [ 0.137208192837683, 0.362791807162318, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 46 coordinates: [ 0.637208192837682, 0.362791807162318, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 47 coordinates: [ 0.137208192837683, 0.862791807162318, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cl # 48 coordinates: [ 0.637208192837682, 0.862791807162318, 0.500000000000000 ] mass: 35.453000 reduced_to: 21 - symbol: Cs # 49 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 50 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 51 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 52 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 53 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 54 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 55 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 56 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 57 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 58 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 59 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 60 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 49 - symbol: Cs # 61 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 62 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 63 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Cs # 64 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 132.905452 reduced_to: 53 - symbol: Au # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 75 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 76 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 65 - symbol: Au # 77 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 78 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 79 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 69 - symbol: Au # 80 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 196.966569 reduced_to: 69nac: born_effective_charge: - # 1 (Cl) - [ -1.086139661000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.086139661000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.439244432000001 ] - # 2 (Cl) - [ -1.086139661000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.086139661000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.439244432000001 ] - # 3 (Cl) - [ -0.379645991000000, -0.409240400000000, 0.000000000000000 ] - [ -0.409240400000000, -0.379645991000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.577058972000000 ] - # 4 (Cl) - [ -0.379645991000000, 0.409240400000000, 0.000000000000000 ] - [ 0.409240400000000, -0.379645991000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.577058972000000 ] - # 5 (Cl) - [ -0.379645991000000, -0.409240400000000, 0.000000000000000 ] - [ -0.409240400000000, -0.379645991000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.577058972000000 ] - # 6 (Cl) - [ -0.379645991000000, 0.409240400000000, 0.000000000000000 ] - [ 0.409240400000000, -0.379645991000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.577058972000000 ] - # 7 (Cs) - [ 1.388715849000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.388715849000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.385265568000000 ] - # 8 (Cs) - [ 1.388715849000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.388715849000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.385265568000000 ] - # 9 (Au) - [ -2.034821331000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -2.034821331000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.731717938000001 ] - # 10 (Au) - [ 2.948252919000002, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.948252919000002, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.684475677999999 ] dielectric_constant: - [ 13.986133179999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 13.986133179999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.681162610000001 ] 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: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 2 pair_distance: 7.30928183 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - 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[ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 37, 38, 39, 40, 41, 42 ] - atom: 6 pair_distance: 5.23398771 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: [ 43, 44, 45, 46, 47, 48 ] - atom: 9 pair_distance: 8.59207484 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: 10 pair_distance: 6.67098414 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: 11 pair_distance: 6.67098414 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: 12 pair_distance: 3.89619159 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: 13 pair_distance: 6.67098414 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 ] - 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