# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/66335fa6-51a2-4a24-9a85-c008fb26ec45/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 LaHBr2 / P6_3/mmc (194) / materials id 696944](https://mdr.nims.go.jp/datasets/d5a17c02-73ab-44ec-a4cc-cf4e9f1e7985) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "P6_3/mmc" number: 194 Hall_symbol: "-P 6c 2c"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 4, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 4.059450978225672, 0.000000000000000, 0.000000000000000 ] # a - [ -2.029725489112836, 3.515587672561022, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.140764669999999 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 - symbol: La # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 138.905470 - symbol: H # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 1.007940 - symbol: H # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 1.007940 - symbol: Br # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.114147981286598 ] mass: 79.904000 - symbol: Br # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.885852018713402 ] mass: 79.904000 - symbol: Br # 7 coordinates: [ 0.666666666666667, 0.333333333333333, 0.614147981286598 ] mass: 79.904000 - symbol: Br # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.385852018713402 ] mass: 79.904000 reciprocal_lattice: # without 2pi - [ 0.246338730376068, 0.142223732294454, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.284447464588907, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.070717533551883 ] # c*unit_cell: lattice: - [ 4.059450978225672, 0.000000000000000, 0.000000000000000 ] # a - [ -2.029725489112836, 3.515587672561022, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.140764669999999 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 138.905470 reduced_to: 2 - symbol: H # 3 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 1.007940 reduced_to: 3 - symbol: H # 4 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 1.007940 reduced_to: 4 - symbol: Br # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.114147981286598 ] mass: 79.904000 reduced_to: 5 - symbol: Br # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.885852018713402 ] mass: 79.904000 reduced_to: 6 - symbol: Br # 7 coordinates: [ 0.666666666666667, 0.333333333333333, 0.614147981286598 ] mass: 79.904000 reduced_to: 7 - symbol: Br # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 8supercell: lattice: - [ 16.237803912902688, 0.000000000000000, 0.000000000000000 ] # a - [ -8.118901956451344, 14.062350690244088, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.140764669999999 ] # c points: - symbol: La # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 2 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 3 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 4 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 5 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 6 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 7 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 9 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 10 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 11 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 12 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - symbol: La # 13 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 138.905470 reduced_to: 1 - 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symbol: Br # 113 coordinates: [ 0.083333333333333, 0.166666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 114 coordinates: [ 0.333333333333333, 0.166666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 115 coordinates: [ 0.583333333333333, 0.166666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 116 coordinates: [ 0.833333333333333, 0.166666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 117 coordinates: [ 0.083333333333333, 0.416666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 118 coordinates: [ 0.333333333333333, 0.416666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 119 coordinates: [ 0.583333333333333, 0.416666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 120 coordinates: [ 0.833333333333333, 0.416666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 121 coordinates: [ 0.083333333333333, 0.666666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 122 coordinates: [ 0.333333333333333, 0.666666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 123 coordinates: [ 0.583333333333333, 0.666666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 124 coordinates: [ 0.833333333333333, 0.666666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 125 coordinates: [ 0.083333333333333, 0.916666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 126 coordinates: [ 0.333333333333333, 0.916666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 127 coordinates: [ 0.583333333333333, 0.916666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113 - symbol: Br # 128 coordinates: [ 0.833333333333333, 0.916666666666667, 0.385852018713402 ] mass: 79.904000 reduced_to: 113nac: born_effective_charge: - # 1 (La) - [ 3.797087312500000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.797087312500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.840430752500001 ] - # 2 (La) - [ 3.797087312500000, -0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.797087312500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.840430752500001 ] - # 3 (H) - [ -1.316137157500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.316137157500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.247920017500000 ] - # 4 (H) - [ -1.316137157500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.316137157500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.247920017500000 ] - # 5 (Br) - [ -1.240475077500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.240475077500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.796255367500000 ] - # 6 (Br) - [ -1.240475077500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.240475077500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.796255367500000 ] - # 7 (Br) - [ -1.240475077500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.240475077500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.796255367500000 ] - # 8 (Br) - [ -1.240475077500000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -1.240475077500000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -0.796255367500000 ] dielectric_constant: - [ 4.747625240000001, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, 4.747625240000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.569981920000002 ] 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: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 13, 14, 15, 16 ] - atom: 2 pair_distance: 4.05945098 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 17, 18, 19, 20 ] - atom: 3 pair_distance: 8.11890196 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 4 pair_distance: 4.05945098 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - 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[ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 37, 38, 39, 40 ] - atom: 8 pair_distance: 7.03117535 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 41, 42, 43, 44 ] - atom: 9 pair_distance: 8.11890196 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 45, 46, 47, 48 ] - atom: 10 pair_distance: 7.03117535 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 49, 50, 51, 52 ] - atom: 11 pair_distance: 8.11890196 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 53, 54, 55, 56 ] - atom: 12 pair_distance: 7.03117535 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 57, 58, 59, 60 ] - atom: 13 pair_distance: 4.05945098 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 61, 62, 63, 64 ] - atom: 14 pair_distance: 7.03117535 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 65, 66, 67, 68 ] - atom: 15 pair_distance: 7.03117535 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 69, 70, 71, 72 ] - atom: 16 pair_distance: 4.05945098 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 73, 74, 75, 76 ] - atom: 17 pair_distance: 7.07038233 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 77, 78, 79, 80 ] - atom: 18 pair_distance: 8.15287977 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 81, 82, 83, 84 ] - atom: 19 pair_distance: 10.76600554 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 85, 86, 87, 88 ] - atom: 20 pair_distance: 8.15287977 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 89, 90, 91, 92 ] - atom: 21 pair_distance: 8.15287977 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 93, 94, 95, 96 ] - atom: 22 pair_distance: 8.15287977 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 97, 98, 99, 100 ] - atom: 23 pair_distance: 9.97134560 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 101, 102, 103, 104 ] - atom: 24 pair_distance: 9.97134560 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 105, 106, 107, 108 ] - atom: 25 pair_distance: 10.76600554 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 109, 110, 111, 112 ] - atom: 26 pair_distance: 9.97134560 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 113, 114, 115, 116 ] - atom: 27 pair_distance: 10.76600554 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 117, 118, 119, 120 ] - atom: 28 pair_distance: 9.97134560 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 121, 122, 123, 124 ] - atom: 29 pair_distance: 8.15287977 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 125, 126, 127, 128 ] - atom: 30 pair_distance: 9.97134560 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 31 pair_distance: 9.97134560 displacements: - 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atom: 34 pair_distance: 8.48307114 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 145, 146, 147, 148 ] - atom: 35 pair_distance: 11.01816331 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 149, 150, 151, 152 ] - atom: 36 pair_distance: 8.48307114 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 153, 154, 155, 156 ] - 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atom: 40 pair_distance: 11.01816331 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 169, 170, 171, 172 ] - atom: 41 pair_distance: 9.40434146 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 173, 174, 175, 176 ] - atom: 42 pair_distance: 11.74219166 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 177, 178, 179, 180 ] - 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atom: 46 pair_distance: 9.40434146 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 193, 194, 195, 196 ] - atom: 47 pair_distance: 9.40434146 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 197, 198, 199, 200 ] - atom: 48 pair_distance: 7.44871491 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 201, 202, 203, 204 ] - atom: 49 pair_distance: 2.34372512 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 205, 206, 207, 208 ] - atom: 50 pair_distance: 6.20091380 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 209, 210, 211, 212 ] - atom: 51 pair_distance: 6.20091380 displacements: - [ 0.0075412388786043, 0.0000000000000000, 0.0065673218419556 ] - [ -0.0075412388786043, 0.0000000000000000, -0.0065673218419556 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 213, 214, 215, 216 ] - 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