# Fileset [phono3py_mlp_eval_fc3_disp.yaml.xz](https://mdr.nims.go.jp/filesets/f058d082-22ce-4a23-8c02-d2a363ef4b1f/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 Be2C / Fm-3m (225) / materials id 1569](https://mdr.nims.go.jp/datasets/920f528d-0b71-4b28-b4a7-159f4e73a64e) ## Fulltext phono3py: version: "3.21.0" frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05space_group: type: "Fm-3m" number: 225 Hall_symbol: "-F 4 2 3"primitive_matrix:- [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ]- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 0.000000000000000, 2.157813890000000, 2.157813890000000 ] # a - [ 2.157813890000000, 0.000000000000000, 2.157813890000000 ] # b - [ 2.157813890000000, 2.157813890000000, 0.000000000000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 9.012182 - symbol: Be # 2 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 9.012182 - symbol: C # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reciprocal_lattice: # without 2pi - [ -0.231715998454343, 0.231715998454343, 0.231715998454343 ] # a* - [ 0.231715998454343, -0.231715998454343, 0.231715998454343 ] # b* - [ 0.231715998454343, 0.231715998454343, -0.231715998454343 ] # c*unit_cell: lattice: - [ 4.315627780000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.315627780000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 4.315627780000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.250000000000000, 0.250000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.250000000000000, 0.750000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 3 coordinates: [ 0.250000000000000, 0.750000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.250000000000000, 0.250000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 5 coordinates: [ 0.750000000000000, 0.250000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.750000000000000, 0.750000000000000, 0.250000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: Be # 7 coordinates: [ 0.750000000000000, 0.750000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.750000000000000, 0.250000000000000, 0.750000000000000 ] mass: 9.012182 reduced_to: 2 - symbol: C # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 11 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 12 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 9supercell: lattice: - [ 8.631255560000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 8.631255560000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 8.631255560000000 ] # c points: - symbol: Be # 1 coordinates: [ 0.125000000000000, 0.125000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 2 coordinates: [ 0.625000000000000, 0.125000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 3 coordinates: [ 0.125000000000000, 0.625000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 4 coordinates: [ 0.625000000000000, 0.625000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 5 coordinates: [ 0.125000000000000, 0.125000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 6 coordinates: [ 0.625000000000000, 0.125000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 7 coordinates: [ 0.125000000000000, 0.625000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 8 coordinates: [ 0.625000000000000, 0.625000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 9 coordinates: [ 0.125000000000000, 0.375000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 10 coordinates: [ 0.625000000000000, 0.375000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 11 coordinates: [ 0.125000000000000, 0.875000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 12 coordinates: [ 0.625000000000000, 0.875000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 13 coordinates: [ 0.125000000000000, 0.375000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 14 coordinates: [ 0.625000000000000, 0.375000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 15 coordinates: [ 0.125000000000000, 0.875000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 16 coordinates: [ 0.625000000000000, 0.875000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 17 coordinates: [ 0.125000000000000, 0.375000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 18 coordinates: [ 0.625000000000000, 0.375000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 19 coordinates: [ 0.125000000000000, 0.875000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 20 coordinates: [ 0.625000000000000, 0.875000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 21 coordinates: [ 0.125000000000000, 0.375000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 22 coordinates: [ 0.625000000000000, 0.375000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 23 coordinates: [ 0.125000000000000, 0.875000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 24 coordinates: [ 0.625000000000000, 0.875000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 25 coordinates: [ 0.125000000000000, 0.125000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 26 coordinates: [ 0.625000000000000, 0.125000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 27 coordinates: [ 0.125000000000000, 0.625000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 28 coordinates: [ 0.625000000000000, 0.625000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 29 coordinates: [ 0.125000000000000, 0.125000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 30 coordinates: [ 0.625000000000000, 0.125000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 31 coordinates: [ 0.125000000000000, 0.625000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 32 coordinates: [ 0.625000000000000, 0.625000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 33 coordinates: [ 0.375000000000000, 0.125000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 34 coordinates: [ 0.875000000000000, 0.125000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 35 coordinates: [ 0.375000000000000, 0.625000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 36 coordinates: [ 0.875000000000000, 0.625000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 37 coordinates: [ 0.375000000000000, 0.125000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 38 coordinates: [ 0.875000000000000, 0.125000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 39 coordinates: [ 0.375000000000000, 0.625000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 40 coordinates: [ 0.875000000000000, 0.625000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 41 coordinates: [ 0.375000000000000, 0.375000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 42 coordinates: [ 0.875000000000000, 0.375000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 43 coordinates: [ 0.375000000000000, 0.875000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 44 coordinates: [ 0.875000000000000, 0.875000000000000, 0.125000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 45 coordinates: [ 0.375000000000000, 0.375000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 46 coordinates: [ 0.875000000000000, 0.375000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 47 coordinates: [ 0.375000000000000, 0.875000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 48 coordinates: [ 0.875000000000000, 0.875000000000000, 0.625000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 49 coordinates: [ 0.375000000000000, 0.375000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 50 coordinates: [ 0.875000000000000, 0.375000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 51 coordinates: [ 0.375000000000000, 0.875000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 52 coordinates: [ 0.875000000000000, 0.875000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 53 coordinates: [ 0.375000000000000, 0.375000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 54 coordinates: [ 0.875000000000000, 0.375000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 55 coordinates: [ 0.375000000000000, 0.875000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 56 coordinates: [ 0.875000000000000, 0.875000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 1 - symbol: Be # 57 coordinates: [ 0.375000000000000, 0.125000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 58 coordinates: [ 0.875000000000000, 0.125000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 59 coordinates: [ 0.375000000000000, 0.625000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 60 coordinates: [ 0.875000000000000, 0.625000000000000, 0.375000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: Be # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.875000000000000 ] mass: 9.012182 reduced_to: 9 - symbol: C # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 67 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 68 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 69 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 70 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 71 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 72 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 77 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 78 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 81 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 82 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 83 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 84 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 85 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 86 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 87 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 88 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 89 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 90 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 91 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 92 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 93 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 94 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 95 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 65 - symbol: C # 96 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 12.010700 reduced_to: 65nac: born_effective_charge: - # 1 (Be) - [ 1.520827709999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.520827709999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.520827709999996 ] - # 2 (Be) - [ 1.520827709999996, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 1.520827709999996, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.520827709999996 ] - # 3 (C) - [ -3.041655419999993, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -3.041655419999993, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -3.041655419999993 ] dielectric_constant: - [ 6.978154169999999, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 6.978154169999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 6.978154169999999 ] 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 ] displacement_ids: [ 5, 6 ] - atom: 2 pair_distance: 4.31562778 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 7, 8 ] - atom: 3 pair_distance: 4.31562778 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 9, 10, 11 ] - atom: 4 pair_distance: 6.10321934 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 12, 13, 14 ] - atom: 7 pair_distance: 6.10321934 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 15, 16 ] - atom: 8 pair_distance: 7.47488658 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 17, 18 ] - atom: 9 pair_distance: 2.15781389 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: [ 19, 20, 21, 22, 23, 24 ] - atom: 10 pair_distance: 4.82501854 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: [ 25, 26, 27, 28, 29, 30 ] - atom: 13 pair_distance: 4.82501854 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: [ 31, 32, 33, 34, 35, 36 ] - atom: 14 pair_distance: 6.47344167 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: 17 pair_distance: 3.05160967 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 43, 44, 45, 46 ] - atom: 18 pair_distance: 5.28554299 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 47, 48, 49, 50 ] - atom: 19 pair_distance: 3.05160967 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 51, 52, 53, 54 ] - atom: 20 pair_distance: 5.28554299 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 55, 56, 57, 58 ] - atom: 33 pair_distance: 3.05160967 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: 34 pair_distance: 3.05160967 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: 35 pair_distance: 5.28554299 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: 36 pair_distance: 5.28554299 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: 41 pair_distance: 3.73744329 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 83, 84, 85, 86 ] - atom: 42 pair_distance: 3.73744329 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 87, 88, 89, 90 ] - atom: 43 pair_distance: 3.73744329 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 91, 92, 93, 94 ] - atom: 44 pair_distance: 3.73744329 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 95, 96, 97, 98 ] - atom: 57 pair_distance: 2.15781389 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 99, 100 ] - atom: 58 pair_distance: 2.15781389 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 101, 102 ] - atom: 59 pair_distance: 4.82501854 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 103, 104, 105 ] - atom: 60 pair_distance: 4.82501854 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 106, 107, 108 ] - atom: 63 pair_distance: 6.47344167 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 109, 110 ] - atom: 64 pair_distance: 6.47344167 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 111, 112 ] - atom: 65 pair_distance: 3.57832952 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: 66 pair_distance: 4.70284634 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: 67 pair_distance: 4.70284634 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 125, 126, 127, 128 ] - atom: 68 pair_distance: 5.60616494 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 129, 130, 131, 132 ] - atom: 69 pair_distance: 1.86872165 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 133, 134, 135, 136 ] - atom: 70 pair_distance: 3.57832952 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 137, 138, 139, 140 ] - atom: 81 pair_distance: 1.86872165 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 141, 142, 143, 144 ] - atom: 82 pair_distance: 3.57832952 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 145, 146, 147, 148 ] - atom: 83 pair_distance: 3.57832952 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: 84 pair_distance: 4.70284634 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: 87 pair_distance: 4.70284634 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 161, 162, 163, 164 ] - atom: 88 pair_distance: 5.60616494 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 165, 166, 167, 168 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 2 paired_with: - atom: 1 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 169, 170 ] - atom: 2 pair_distance: 4.31562778 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 171, 172 ] - atom: 3 pair_distance: 4.31562778 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 173, 174, 175 ] - atom: 4 pair_distance: 6.10321934 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 176, 177, 178 ] - atom: 7 pair_distance: 6.10321934 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 179, 180 ] - atom: 8 pair_distance: 7.47488658 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 181, 182 ] - atom: 9 pair_distance: 2.15781389 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: [ 183, 184, 185, 186, 187, 188 ] - atom: 10 pair_distance: 4.82501854 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: [ 189, 190, 191, 192, 193, 194 ] - atom: 13 pair_distance: 4.82501854 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: [ 195, 196, 197, 198, 199, 200 ] - atom: 14 pair_distance: 6.47344167 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: [ 201, 202, 203, 204, 205, 206 ] - atom: 17 pair_distance: 3.05160967 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 207, 208, 209, 210 ] - atom: 18 pair_distance: 5.28554299 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 211, 212, 213, 214 ] - atom: 19 pair_distance: 3.05160967 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 215, 216, 217, 218 ] - atom: 20 pair_distance: 5.28554299 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 219, 220, 221, 222 ] - atom: 33 pair_distance: 3.05160967 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: [ 223, 224, 225, 226, 227, 228 ] - atom: 34 pair_distance: 3.05160967 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: [ 229, 230, 231, 232, 233, 234 ] - atom: 35 pair_distance: 5.28554299 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: [ 235, 236, 237, 238, 239, 240 ] - atom: 36 pair_distance: 5.28554299 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: [ 241, 242, 243, 244, 245, 246 ] - atom: 41 pair_distance: 3.73744329 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 247, 248, 249, 250 ] - atom: 42 pair_distance: 3.73744329 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 251, 252, 253, 254 ] - atom: 43 pair_distance: 3.73744329 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 255, 256, 257, 258 ] - atom: 44 pair_distance: 3.73744329 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 259, 260, 261, 262 ] - atom: 57 pair_distance: 2.15781389 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 263, 264 ] - atom: 58 pair_distance: 2.15781389 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 265, 266 ] - atom: 59 pair_distance: 4.82501854 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 267, 268, 269 ] - atom: 60 pair_distance: 4.82501854 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] displacement_ids: [ 270, 271, 272 ] - atom: 63 pair_distance: 6.47344167 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 273, 274 ] - atom: 64 pair_distance: 6.47344167 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 275, 276 ] - atom: 65 pair_distance: 3.57832952 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: [ 277, 278, 279, 280, 281, 282 ] - atom: 66 pair_distance: 4.70284634 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: [ 283, 284, 285, 286, 287, 288 ] - atom: 67 pair_distance: 4.70284634 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 289, 290, 291, 292 ] - atom: 68 pair_distance: 5.60616494 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 293, 294, 295, 296 ] - atom: 69 pair_distance: 1.86872165 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 297, 298, 299, 300 ] - atom: 70 pair_distance: 3.57832952 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 301, 302, 303, 304 ] - atom: 81 pair_distance: 1.86872165 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 305, 306, 307, 308 ] - atom: 82 pair_distance: 3.57832952 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 309, 310, 311, 312 ] - atom: 83 pair_distance: 3.57832952 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: [ 313, 314, 315, 316, 317, 318 ] - atom: 84 pair_distance: 4.70284634 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: [ 319, 320, 321, 322, 323, 324 ] - atom: 87 pair_distance: 4.70284634 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 325, 326, 327, 328 ] - atom: 88 pair_distance: 5.60616494 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 329, 330, 331, 332 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 3 paired_with: - atom: 1 pair_distance: 3.57832952 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: [ 333, 334, 335, 336, 337, 338 ] - atom: 2 pair_distance: 4.70284634 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: [ 339, 340, 341, 342, 343, 344 ] - atom: 3 pair_distance: 4.70284634 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 345, 346, 347, 348 ] - atom: 4 pair_distance: 5.60616494 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 349, 350, 351, 352 ] - atom: 5 pair_distance: 1.86872165 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 353, 354, 355, 356 ] - atom: 6 pair_distance: 3.57832952 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 357, 358, 359, 360 ] - atom: 33 pair_distance: 3.57832952 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 361, 362, 363, 364 ] - atom: 34 pair_distance: 1.86872165 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 365, 366, 367, 368 ] - atom: 35 pair_distance: 4.70284634 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: [ 369, 370, 371, 372, 373, 374 ] - atom: 36 pair_distance: 3.57832952 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: [ 375, 376, 377, 378, 379, 380 ] - atom: 39 pair_distance: 5.60616494 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 381, 382, 383, 384 ] - atom: 40 pair_distance: 4.70284634 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 385, 386, 387, 388 ] - atom: 65 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 389, 390 ] - atom: 66 pair_distance: 4.31562778 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 391, 392 ] - atom: 67 pair_distance: 4.31562778 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 393, 394 ] - atom: 68 pair_distance: 6.10321934 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 395, 396 ] - atom: 71 pair_distance: 6.10321934 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 397, 398 ] - atom: 72 pair_distance: 7.47488658 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 399, 400 ] - atom: 73 pair_distance: 3.05160967 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 401, 402, 403, 404 ] - atom: 74 pair_distance: 5.28554299 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 405, 406, 407, 408 ] - atom: 81 pair_distance: 3.05160967 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: [ 409, 410, 411, 412 ] - atom: 82 pair_distance: 3.05160967 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: [ 413, 414, 415, 416 ] - atom: 83 pair_distance: 5.28554299 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: [ 417, 418, 419, 420 ] - atom: 84 pair_distance: 5.28554299 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: [ 421, 422, 423, 424 ]- atom: 65 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_id: 4 paired_with: - atom: 1 pair_distance: 3.57832952 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: [ 425, 426, 427, 428, 429, 430 ] - atom: 2 pair_distance: 4.70284634 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: [ 431, 432, 433, 434, 435, 436 ] - atom: 3 pair_distance: 4.70284634 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 437, 438, 439, 440 ] - atom: 4 pair_distance: 5.60616494 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 441, 442, 443, 444 ] - atom: 5 pair_distance: 1.86872165 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 445, 446, 447, 448 ] - atom: 6 pair_distance: 3.57832952 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 449, 450, 451, 452 ] - atom: 33 pair_distance: 3.57832952 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 453, 454, 455, 456 ] - atom: 34 pair_distance: 1.86872165 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 457, 458, 459, 460 ] - atom: 35 pair_distance: 4.70284634 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: [ 461, 462, 463, 464, 465, 466 ] - atom: 36 pair_distance: 3.57832952 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: [ 467, 468, 469, 470, 471, 472 ] - atom: 39 pair_distance: 5.60616494 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 473, 474, 475, 476 ] - atom: 40 pair_distance: 4.70284634 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 477, 478, 479, 480 ] - atom: 65 pair_distance: 0.00000000 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 481, 482 ] - atom: 66 pair_distance: 4.31562778 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 483, 484 ] - atom: 67 pair_distance: 4.31562778 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 485, 486 ] - atom: 68 pair_distance: 6.10321934 displacements: - [ 0.0057735026918963, 0.0057735026918963, 0.0057735026918963 ] - [ -0.0057735026918963, -0.0057735026918963, -0.0057735026918963 ] displacement_ids: [ 487, 488 ] - atom: 71 pair_distance: 6.10321934 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 489, 490 ] - atom: 72 pair_distance: 7.47488658 displacements: - [ 0.0070710678118655, 0.0070710678118655, 0.0000000000000000 ] - [ -0.0070710678118655, -0.0070710678118655, 0.0000000000000000 ] displacement_ids: [ 491, 492 ] - atom: 73 pair_distance: 3.05160967 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 493, 494, 495, 496 ] - atom: 74 pair_distance: 5.28554299 displacements: - [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] - [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] displacement_ids: [ 497, 498, 499, 500 ] - atom: 81 pair_distance: 3.05160967 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: [ 501, 502, 503, 504 ] - atom: 82 pair_distance: 3.05160967 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: [ 505, 506, 507, 508 ] - atom: 83 pair_distance: 5.28554299 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: [ 509, 510, 511, 512 ] - atom: 84 pair_distance: 5.28554299 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: [ 513, 514, 515, 516 ]displacement_pair_info: number_of_singles: 4 number_of_pairs: 512 duplicated_supercell_ids: # 0 means perfect supercell - [ 333, 113 ] - [ 425, 114 ] - [ 334, 277 ] - [ 426, 278 ]