# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/d6926e8a-56d8-4567-a20c-8d03dca4ec24/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 NaBeSb / P6_3/mmc (194) / materials id 9574](https://mdr.nims.go.jp/datasets/a9f4982c-76ab-4ca7-a9e4-e52f839fa6df) ## 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:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.143921169301384, 0.000000000000000, 0.000000000000000 ] # a - [ -2.071960584650693, 3.588741003895115, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.161245760000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 9.012182 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Sb # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 121.760000 - symbol: Sb # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 121.760000 reciprocal_lattice: # without 2pi - [ 0.241317331856626, 0.139324626507545, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.278649253015091, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.109155460534223 ] # c*unit_cell: lattice: - [ 4.143921169301384, 0.000000000000000, 0.000000000000000 ] # a - [ -2.071960584650693, 3.588741003895115, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.161245760000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Sb # 5 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 121.760000 reduced_to: 5 - symbol: Sb # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 121.760000 reduced_to: 6supercell: lattice: - [ 12.431763507904153, 0.000000000000000, 0.000000000000000 ] # a - [ -6.215881753952079, 10.766223011685344, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 18.322491520000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.222222222222222, 0.111111111111111, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.555555555555556, 0.111111111111111, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.888888888888889, 0.111111111111111, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.222222222222222, 0.444444444444444, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.555555555555556, 0.444444444444444, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.888888888888889, 0.444444444444444, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.222222222222222, 0.777777777777778, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.555555555555556, 0.777777777777778, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 9 coordinates: [ 0.888888888888889, 0.777777777777778, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 10 coordinates: [ 0.222222222222222, 0.111111111111111, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 11 coordinates: [ 0.555555555555556, 0.111111111111111, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 12 coordinates: [ 0.888888888888889, 0.111111111111111, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 13 coordinates: [ 0.222222222222222, 0.444444444444444, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 14 coordinates: [ 0.555555555555556, 0.444444444444444, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 15 coordinates: [ 0.888888888888889, 0.444444444444444, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 16 coordinates: [ 0.222222222222222, 0.777777777777778, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 17 coordinates: [ 0.555555555555556, 0.777777777777778, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 18 coordinates: [ 0.888888888888889, 0.777777777777778, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 19 coordinates: [ 0.111111111111111, 0.222222222222222, 0.375000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 20 coordinates: [ 0.444444444444444, 0.222222222222222, 0.375000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 21 coordinates: [ 0.777777777777778, 0.222222222222222, 0.375000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 22 coordinates: [ 0.111111111111111, 0.555555555555556, 0.375000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 23 coordinates: [ 0.444444444444444, 0.555555555555556, 0.375000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 24 coordinates: [ 0.777777777777778, 0.555555555555556, 0.375000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 25 coordinates: [ 0.111111111111111, 0.888888888888889, 0.375000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 26 coordinates: [ 0.444444444444444, 0.888888888888889, 0.375000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 27 coordinates: [ 0.777777777777778, 0.888888888888889, 0.375000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 28 coordinates: [ 0.111111111111111, 0.222222222222222, 0.875000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 29 coordinates: [ 0.444444444444444, 0.222222222222222, 0.875000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 30 coordinates: [ 0.777777777777778, 0.222222222222222, 0.875000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 31 coordinates: [ 0.111111111111111, 0.555555555555556, 0.875000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 32 coordinates: [ 0.444444444444444, 0.555555555555556, 0.875000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 33 coordinates: [ 0.777777777777778, 0.555555555555556, 0.875000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 34 coordinates: [ 0.111111111111111, 0.888888888888889, 0.875000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 35 coordinates: [ 0.444444444444444, 0.888888888888889, 0.875000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Be # 36 coordinates: [ 0.777777777777778, 0.888888888888889, 0.875000000000000 ] mass: 9.012182 reduced_to: 19 - symbol: Na # 37 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 38 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 39 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 40 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 41 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 42 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 43 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 44 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 45 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 46 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 47 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 48 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 49 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 50 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 51 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 52 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 53 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 54 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 22.989769 reduced_to: 37 - symbol: Na # 55 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 56 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 57 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 58 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 59 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 60 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 61 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 62 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 63 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 64 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 65 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 66 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 68 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 69 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 70 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 71 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Na # 72 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 22.989769 reduced_to: 55 - symbol: Sb # 73 coordinates: [ 0.111111111111111, 0.222222222222222, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 74 coordinates: [ 0.444444444444444, 0.222222222222222, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 75 coordinates: [ 0.777777777777778, 0.222222222222222, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 76 coordinates: [ 0.111111111111111, 0.555555555555556, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 77 coordinates: [ 0.444444444444444, 0.555555555555556, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 78 coordinates: [ 0.777777777777778, 0.555555555555556, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 79 coordinates: [ 0.111111111111111, 0.888888888888889, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 80 coordinates: [ 0.444444444444444, 0.888888888888889, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 81 coordinates: [ 0.777777777777778, 0.888888888888889, 0.125000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 82 coordinates: [ 0.111111111111111, 0.222222222222222, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 83 coordinates: [ 0.444444444444444, 0.222222222222222, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 84 coordinates: [ 0.777777777777778, 0.222222222222222, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 85 coordinates: [ 0.111111111111111, 0.555555555555556, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 86 coordinates: [ 0.444444444444444, 0.555555555555556, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 87 coordinates: [ 0.777777777777778, 0.555555555555556, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 88 coordinates: [ 0.111111111111111, 0.888888888888889, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 89 coordinates: [ 0.444444444444444, 0.888888888888889, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 90 coordinates: [ 0.777777777777778, 0.888888888888889, 0.625000000000000 ] mass: 121.760000 reduced_to: 73 - symbol: Sb # 91 coordinates: [ 0.222222222222222, 0.111111111111111, 0.375000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 92 coordinates: [ 0.555555555555556, 0.111111111111111, 0.375000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 93 coordinates: [ 0.888888888888889, 0.111111111111111, 0.375000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 94 coordinates: [ 0.222222222222222, 0.444444444444444, 0.375000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 95 coordinates: [ 0.555555555555556, 0.444444444444444, 0.375000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 96 coordinates: [ 0.888888888888889, 0.444444444444444, 0.375000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 97 coordinates: [ 0.222222222222222, 0.777777777777778, 0.375000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 98 coordinates: [ 0.555555555555556, 0.777777777777778, 0.375000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 99 coordinates: [ 0.888888888888889, 0.777777777777778, 0.375000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 100 coordinates: [ 0.222222222222222, 0.111111111111111, 0.875000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 101 coordinates: [ 0.555555555555556, 0.111111111111111, 0.875000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 102 coordinates: [ 0.888888888888889, 0.111111111111111, 0.875000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 103 coordinates: [ 0.222222222222222, 0.444444444444444, 0.875000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 104 coordinates: [ 0.555555555555556, 0.444444444444444, 0.875000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 105 coordinates: [ 0.888888888888889, 0.444444444444444, 0.875000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 106 coordinates: [ 0.222222222222222, 0.777777777777778, 0.875000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 107 coordinates: [ 0.555555555555556, 0.777777777777778, 0.875000000000000 ] mass: 121.760000 reduced_to: 91 - symbol: Sb # 108 coordinates: [ 0.888888888888889, 0.777777777777778, 0.875000000000000 ] mass: 121.760000 reduced_to: 91nac: born_effective_charge: - # 1 (Be) - [ 1.636769063333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.636769063333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.155261536666667 ] - # 2 (Be) - [ 1.636769063333333, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.636769063333333, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.155261536666667 ] - # 3 (Na) - [ 1.196951113333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.196951113333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.458489046666667 ] - # 4 (Na) - [ 1.196951113333334, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.196951113333334, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.458489046666667 ] - # 5 (Sb) - [ -2.833720176666667, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.833720176666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.613750583333334 ] - # 6 (Sb) - [ -2.833720176666667, -0.000000000000000, 0.000000000000000 ] - [ -0.000000000000000, -2.833720176666667, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.613750583333334 ] dielectric_constant: - [ 12.452986650000007, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 12.452986650000001, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 7.788899119999997 ] 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: - [ 0.0056145949272256, 0.0000000000000000, 0.0082750422236490 ] - [ -0.0056145949272256, 0.0000000000000000, -0.0082750422236490 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 13, 14, 15, 16 ] - atom: 2 pair_distance: 4.14392117 displacements: - [ 0.0056145949272256, 0.0000000000000000, 0.0082750422236490 ] - [ -0.0056145949272256, 0.0000000000000000, -0.0082750422236490 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 17, 18, 19, 20 ] - atom: 3 pair_distance: 4.14392117 displacements: - [ 0.0056145949272256, 0.0000000000000000, 0.0082750422236490 ] - [ -0.0056145949272256, 0.0000000000000000, -0.0082750422236490 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 21, 22, 23, 24 ] - atom: 4 pair_distance: 4.14392117 displacements: - [ 0.0056145949272256, 0.0000000000000000, 0.0082750422236490 ] - [ -0.0056145949272256, 0.0000000000000000, -0.0082750422236490 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 25, 26, 27, 28 ] - atom: 5 pair_distance: 4.14392117 displacements: - [ 0.0056145949272256, 0.0000000000000000, 0.0082750422236490 ] - [ -0.0056145949272256, 0.0000000000000000, -0.0082750422236490 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 29, 30, 31, 32 ] - atom: 6 pair_distance: 7.17748201 displacements: - [ 0.0056145949272256, 0.0000000000000000, 0.0082750422236490 ] - [ -0.0056145949272256, 0.0000000000000000, -0.0082750422236490 ] - [ -0.0050000000000000, 0.0086602540378444, 0.0000000000000000 ] - [ 0.0050000000000000, -0.0086602540378444, 0.0000000000000000 ] displacement_ids: [ 33, 34, 35, 36 ] - atom: 7 pair_distance: 4.14392117 displacements: - [ 0.0056145949272256, 0.0000000000000000, 0.0082750422236490 ] - [ -0.0056145949272256, 0.0000000000000000, -0.0082750422236490 ] - 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