# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/c84008da-e4c8-48da-80e6-97ee0abf1ae5/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 Ba2Zr6BCl17 / I4/m (87) / materials id 568105](https://mdr.nims.go.jp/datasets/2f27aed7-8c78-4351-8e46-8d2d55e1ebe7) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "I4/m" number: 87 Hall_symbol: "-I 4"primitive_matrix:- [ -0.500000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, -0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, -0.500000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - 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symbol: Cl # 88 coordinates: [ 0.592178547538647, 0.866418271183723, 0.500000000000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 89 coordinates: [ 0.633730910046950, 0.780687175459733, 0.250000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 90 coordinates: [ 0.633730910046950, 0.780687175459733, 0.750000000000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 91 coordinates: [ 0.072070962652230, 0.790808063908584, 0.127430050899716 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 92 coordinates: [ 0.072070962652230, 0.790808063908584, 0.627430050899716 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 93 coordinates: [ 0.709191936091416, 0.572070962652230, 0.122569949100284 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 94 coordinates: [ 0.709191936091416, 0.572070962652230, 0.622569949100284 ] mass: 35.453000 reduced_to: 59 - symbol: Cl # 95 coordinates: [ 0.219312824540267, 0.633730910046950, 0.250000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 96 coordinates: [ 0.219312824540267, 0.633730910046950, 0.750000000000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 97 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 98 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 35.453000 reduced_to: 63 - symbol: Cl # 99 coordinates: [ 0.427929037347770, 0.709191936091416, 0.377430050899716 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 100 coordinates: [ 0.427929037347770, 0.709191936091416, 0.877430050899716 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 101 coordinates: [ 0.790808063908584, 0.927929037347770, 0.127430050899716 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 102 coordinates: [ 0.790808063908584, 0.927929037347770, 0.627430050899716 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 103 coordinates: [ 0.427929037347770, 0.709191936091416, 0.122569949100284 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 104 coordinates: [ 0.427929037347770, 0.709191936091416, 0.622569949100284 ] mass: 35.453000 reduced_to: 69nac: born_effective_charge: - # 1 (Ba) - [ 3.091664970769230, -0.319465041153846, 0.000000000000000 ] - [ 0.319465041153846, 3.091664970769230, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.138104718076924 ] - # 2 (Ba) - [ 3.091664970769230, -0.319465041153846, 0.000000000000000 ] - [ 0.319465041153846, 3.091664970769230, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.138104718076924 ] - # 3 (Zr) - [ 1.365605310769231, 0.100247838846154, 0.000000000000000 ] - [ -0.100247838846154, 1.365605310769231, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.747412218076924 ] - # 4 (Zr) - [ 1.365605310769231, 0.100247838846154, 0.000000000000000 ] - [ -0.100247838846154, 1.365605310769231, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 3.747412218076924 ] - # 5 (Zr) - [ 2.390198730769232, 0.386046688846154, 0.000000000000000 ] - [ 0.233808351153846, 1.312445250769231, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.920528568076923 ] - # 6 (Zr) - [ 1.312445250769231, -0.233808351153846, 0.000000000000000 ] - [ -0.386046688846154, 2.390198730769232, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.920528568076923 ] - # 7 (Zr) - [ 2.390198730769232, 0.386046688846154, 0.000000000000000 ] - [ 0.233808351153846, 1.312445250769231, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.920528568076923 ] - # 8 (Zr) - [ 1.312445250769231, -0.233808351153846, 0.000000000000000 ] - [ -0.386046688846154, 2.390198730769232, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.920528568076923 ] - # 9 (B) - [ 0.525359890769231, -0.008425511153846, 0.000000000000000 ] - [ 0.008425511153846, 0.525359890769231, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, 0.578991988076923 ] - # 10 (Cl) - [ -0.727407859230769, -0.257950011153846, 0.000000000000000 ] - [ -0.116981788846154, -1.451909689230769, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.372441491923077 ] - # 11 (Cl) - [ -1.451909689230769, 0.116981788846154, 0.000000000000000 ] - [ 0.257950011153846, -0.727407859230769, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.372441491923077 ] - # 12 (Cl) - [ -0.628600859230769, 0.229911558846154, 0.000000000000000 ] - [ 0.053830691153846, -2.084628489230769, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.147329941923077 ] - # 13 (Cl) - [ -1.344884309230769, -0.168560801153846, -0.383376340000000 ] - [ -0.191931958846154, -0.344515319230769, -0.096796570000000 ] - [ -0.398879980000000, -0.067330490000000, -0.885559301923077 ] - # 14 (Cl) - [ -0.628600859230769, 0.229911558846154, 0.000000000000000 ] - [ 0.053830691153846, -2.084628489230769, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.147329941923077 ] - # 15 (Cl) - [ -1.344884309230769, -0.168560801153846, -0.383376340000000 ] - [ -0.191931958846154, -0.344515319230769, -0.096796570000000 ] - [ -0.398879980000000, -0.067330490000000, -0.885559301923077 ] - # 16 (Cl) - [ -0.344515319230769, 0.191931958846154, 0.096796570000000 ] - [ 0.168560801153846, -1.344884309230769, -0.383376340000000 ] - [ 0.067330490000000, -0.398879980000000, -0.885559301923077 ] - # 17 (Cl) - [ -2.084628489230769, -0.053830691153846, 0.000000000000000 ] - [ -0.229911558846154, -0.628600859230769, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.147329941923077 ] - # 18 (Cl) - [ -2.084628489230769, -0.053830691153846, 0.000000000000000 ] - [ -0.229911558846154, -0.628600859230769, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -1.147329941923077 ] - # 19 (Cl) - [ -0.727407859230769, -0.257950011153846, 0.000000000000000 ] - [ -0.116981788846154, -1.451909689230769, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.372441491923077 ] - # 20 (Cl) - [ -0.344515319230769, 0.191931958846154, -0.096796570000000 ] - [ 0.168560801153846, -1.344884309230769, 0.383376340000000 ] - [ -0.067330490000000, 0.398879980000000, -0.885559301923077 ] - # 21 (Cl) - [ -1.344884309230769, -0.168560801153846, 0.383376340000000 ] - [ -0.191931958846154, -0.344515319230769, 0.096796570000000 ] - [ 0.398879980000000, 0.067330490000000, -0.885559301923077 ] - # 22 (Cl) - [ -1.451909689230769, 0.116981788846154, 0.000000000000000 ] - [ 0.257950011153846, -0.727407859230769, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -0.372441491923077 ] - # 23 (Cl) - [ -0.302496109230769, -0.021326681153846, 0.000000000000000 ] - [ 0.021326681153846, -0.302496109230769, 0.000000000000000 ] - [ -0.000000000000000, 0.000000000000000, -4.868579981923077 ] - # 24 (Cl) - [ -0.344515319230769, 0.191931958846154, 0.096796570000000 ] - [ 0.168560801153846, -1.344884309230769, -0.383376340000000 ] - [ 0.067330490000000, -0.398879980000000, -0.885559301923077 ] - # 25 (Cl) - [ -1.344884309230769, -0.168560801153846, 0.383376340000000 ] - [ -0.191931958846154, -0.344515319230769, 0.096796570000000 ] - [ 0.398879980000000, 0.067330490000000, -0.885559301923077 ] - # 26 (Cl) - [ -0.344515319230769, 0.191931958846154, -0.096796570000000 ] - [ 0.168560801153846, -1.344884309230769, 0.383376340000000 ] - [ -0.067330490000000, 0.398879980000000, -0.885559301923077 ] dielectric_constant: - [ 4.386391670000001, 0.000000410000000, 0.000000000000000 ] - [ -0.000000410000000, 4.386391670000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.874901400000000 ] 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: [ 41, 42, 43, 44, 45, 46 ] - atom: 2 pair_distance: 9.87049632 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: [ 47, 48, 49, 50, 51, 52 ] - atom: 3 pair_distance: 8.12348979 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: [ 53, 54, 55, 56, 57, 58 ] - atom: 4 pair_distance: 12.78349655 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 59, 60, 61, 62, 63, 64 ] - atom: 5 pair_distance: 9.50514391 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: [ 65, 66, 67, 68, 69, 70 ] - atom: 6 pair_distance: 9.50514391 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: [ 71, 72, 73, 74, 75, 76 ] - atom: 7 pair_distance: 4.93524816 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: [ 77, 78, 79, 80, 81, 82 ] - atom: 8 pair_distance: 4.93524816 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: [ 83, 84, 85, 86, 87, 88 ] - atom: 9 pair_distance: 7.67819604 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: [ 89, 90, 91, 92, 93, 94 ] - atom: 10 pair_distance: 7.46999264 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: [ 95, 96, 97, 98, 99, 100 ] - atom: 11 pair_distance: 5.74639607 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: [ 101, 102, 103, 104, 105, 106 ] - atom: 12 pair_distance: 11.28245812 displacements: - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] displacement_ids: [ 107, 108, 109, 110, 111, 112 ] - atom: 13 pair_distance: 8.26299887 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: [ 113, 114, 115, 116, 117, 118 ] - atom: 14 pair_distance: 4.42309863 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: [ 119, 120, 121, 122, 123, 124 ] - atom: 15 pair_distance: 4.42309863 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: [ 125, 126, 127, 128, 129, 130 ] - atom: 16 pair_distance: 8.26299887 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: [ 131, 132, 133, 134, 135, 136 ] - atom: 17 pair_distance: 5.96333699 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: [ 137, 138, 139, 140, 141, 142 ] - atom: 18 pair_distance: 9.18012728 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: [ 143, 144, 145, 146, 147, 148 ] - atom: 19 pair_distance: 9.18012728 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: [ 149, 150, 151, 152, 153, 154 ] - atom: 20 pair_distance: 5.96333699 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: [ 155, 156, 157, 158, 159, 160 ] - atom: 21 pair_distance: 5.74639607 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: [ 161, 162, 163, 164, 165, 166 ] - atom: 22 pair_distance: 11.28245812 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: [ 167, 168, 169, 170, 171, 172 ] - atom: 23 pair_distance: 7.46999264 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: [ 173, 174, 175, 176, 177, 178 ] - atom: 24 pair_distance: 7.67819604 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: [ 179, 180, 181, 182, 183, 184 ] - atom: 25 pair_distance: 5.96333699 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: [ 185, 186, 187, 188, 189, 190 ] - atom: 26 pair_distance: 9.18012728 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: [ 191, 192, 193, 194, 195, 196 ] - atom: 27 pair_distance: 9.18012728 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 ] - 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