# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d143b0ef-8c15-4311-aa16-cf8f362ac93f/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 NbZn3 / Pm-3m (221) / materials id 953](https://mdr.nims.go.jp/datasets/091c40ce-7a5a-4ef4-a4f0-44d0448f0dd7) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Pm-3m" number: 221 Hall_symbol: "-P 4 2 3"primitive_matrix:- [ 1.000000000000000, 0.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 1.000000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 3 ]primitive_cell: lattice: - [ 3.882200730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.882200730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.882200730000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reciprocal_lattice: # without 2pi - [ 0.257585856463429, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.257585856463429, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.257585856463429 ] # c*unit_cell: lattice: - [ 3.882200730000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.882200730000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 3.882200730000000 ] # c points: - symbol: Zn # 1 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 3 - symbol: Nb # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 4supercell: lattice: - [ 11.646602189999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.646602189999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.646602189999999 ] # c points: - symbol: Zn # 1 coordinates: [ 0.166666666666667, 0.000000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.500000000000000, 0.000000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 3 coordinates: [ 0.833333333333333, 0.000000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 4 coordinates: [ 0.166666666666667, 0.333333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.333333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 6 coordinates: [ 0.833333333333333, 0.333333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 7 coordinates: [ 0.166666666666667, 0.666666666666667, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 8 coordinates: [ 0.500000000000000, 0.666666666666667, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 9 coordinates: [ 0.833333333333333, 0.666666666666667, 0.166666666666667 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 10 coordinates: [ 0.166666666666667, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 12 coordinates: [ 0.833333333333333, 0.000000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 13 coordinates: [ 0.166666666666667, 0.333333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 14 coordinates: [ 0.500000000000000, 0.333333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 15 coordinates: [ 0.833333333333333, 0.333333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 16 coordinates: [ 0.166666666666667, 0.666666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 17 coordinates: [ 0.500000000000000, 0.666666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 18 coordinates: [ 0.833333333333333, 0.666666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.166666666666667, 0.000000000000000, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 20 coordinates: [ 0.500000000000000, 0.000000000000000, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 21 coordinates: [ 0.833333333333333, 0.000000000000000, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 22 coordinates: [ 0.166666666666667, 0.333333333333333, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 23 coordinates: [ 0.500000000000000, 0.333333333333333, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 24 coordinates: [ 0.833333333333333, 0.333333333333333, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 25 coordinates: [ 0.166666666666667, 0.666666666666667, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 26 coordinates: [ 0.500000000000000, 0.666666666666667, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 27 coordinates: [ 0.833333333333333, 0.666666666666667, 0.833333333333333 ] mass: 65.380000 reduced_to: 1 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.166666666666667 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.500000000000000 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.833333333333333 ] mass: 65.380000 reduced_to: 28 - symbol: Zn # 55 coordinates: [ 0.166666666666667, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.500000000000000, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.833333333333333, 0.166666666666667, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.166666666666667, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.833333333333333, 0.500000000000000, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.166666666666667, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 62 coordinates: [ 0.500000000000000, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 63 coordinates: [ 0.833333333333333, 0.833333333333333, 0.000000000000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 64 coordinates: [ 0.166666666666667, 0.166666666666667, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 65 coordinates: [ 0.500000000000000, 0.166666666666667, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 66 coordinates: [ 0.833333333333333, 0.166666666666667, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 67 coordinates: [ 0.166666666666667, 0.500000000000000, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.833333333333333, 0.500000000000000, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.166666666666667, 0.833333333333333, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.500000000000000, 0.833333333333333, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.833333333333333, 0.833333333333333, 0.333333333333333 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 73 coordinates: [ 0.166666666666667, 0.166666666666667, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 74 coordinates: [ 0.500000000000000, 0.166666666666667, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 75 coordinates: [ 0.833333333333333, 0.166666666666667, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 76 coordinates: [ 0.166666666666667, 0.500000000000000, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 77 coordinates: [ 0.500000000000000, 0.500000000000000, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 78 coordinates: [ 0.833333333333333, 0.500000000000000, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 79 coordinates: [ 0.166666666666667, 0.833333333333333, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.833333333333333, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 81 coordinates: [ 0.833333333333333, 0.833333333333333, 0.666666666666667 ] mass: 65.380000 reduced_to: 55 - symbol: Nb # 82 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 83 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 84 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 85 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 86 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 87 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 88 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 89 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 90 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.333333333333333 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.666666666666667 ] mass: 92.906380 reduced_to: 82 - symbol: Nb # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.666666666666667 ] mass: 92.906380 reduced_to: 82nac: born_effective_charge: - # 1 (Zn) - [ 0.292083039999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.323096090000003, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.292083039999998 ] - # 2 (Zn) - [ 3.323096090000003, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.292083039999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.292083039999998 ] - # 3 (Zn) - [ 0.292083039999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.292083039999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.323096090000003 ] - # 4 (Nb) - [ -3.907262169999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.907262169999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.907262169999999 ] dielectric_constant: - [ 142.442705039999993, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 142.442705039999993, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 142.442705039999993 ] 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: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 7, 8 ] - atom: 2 pair_distance: 3.88220073 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 9, 10 ] - atom: 3 pair_distance: 3.88220073 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 11, 12 ] - atom: 4 pair_distance: 3.88220073 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 13, 14, 15, 16 ] - atom: 5 pair_distance: 5.49026092 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 17, 18, 19, 20 ] - atom: 6 pair_distance: 5.49026092 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 10 pair_distance: 3.88220073 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: [ 25, 26, 27, 28 ] - atom: 11 pair_distance: 5.49026092 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: [ 29, 30, 31, 32 ] - atom: 12 pair_distance: 5.49026092 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: [ 33, 34, 35, 36 ] - atom: 13 pair_distance: 5.49026092 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: [ 37, 38, 39, 40, 41, 42 ] - atom: 14 pair_distance: 6.72416891 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: 15 pair_distance: 6.72416891 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: 28 pair_distance: 2.74513046 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 29 pair_distance: 2.74513046 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 59, 60, 61, 62 ] - atom: 30 pair_distance: 6.13829832 displacements: - [ 0.0070710678118655, 0.0000000000000000, 0.0070710678118655 ] - [ -0.0070710678118655, 0.0000000000000000, -0.0070710678118655 ] - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] displacement_ids: [ 63, 64, 65, 66 ] - 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