# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1496b42d-b1d1-4510-8a98-ff6de684cefd/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 [Ab-initio phonon calculation for RbZn4P3 / P4/mmm (123) / materials id 975140](https://mdr.nims.go.jp/datasets/421268dd-c0df-46e2-863e-937577ba23f2) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P4/mmm" number: 123 Hall_symbol: "-P 4 2"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 4.006476850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.006476850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.991038970000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.156298360000000 ] mass: 65.380000 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.843701640000000 ] mass: 65.380000 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.843701640000000 ] mass: 65.380000 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.156298360000000 ] mass: 65.380000 - symbol: P # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 - symbol: P # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.286153750000000 ] mass: 30.973762 - symbol: P # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.713846250000000 ] mass: 30.973762 reciprocal_lattice: # without 2pi - [ 0.249595851277663, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.249595851277663, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.100089690672080 ] # c*unit_cell: lattice: - [ 4.006476850000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 4.006476850000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 9.991038970000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Zn # 2 coordinates: [ 0.000000000000000, 0.500000000000000, 0.156298360000000 ] mass: 65.380000 reduced_to: 2 - symbol: Zn # 3 coordinates: [ 0.000000000000000, 0.500000000000000, 0.843701640000000 ] mass: 65.380000 reduced_to: 3 - symbol: Zn # 4 coordinates: [ 0.500000000000000, 0.000000000000000, 0.843701640000000 ] mass: 65.380000 reduced_to: 4 - symbol: Zn # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.156298360000000 ] mass: 65.380000 reduced_to: 5 - symbol: P # 6 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 6 - symbol: P # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.286153750000000 ] mass: 30.973762 reduced_to: 7 - symbol: P # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.713846250000000 ] mass: 30.973762 reduced_to: 8supercell: lattice: - [ 12.019430550000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 12.019430550000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.982077940000000 ] # c points: - symbol: Rb # 1 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 2 coordinates: [ 0.333333333333333, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 3 coordinates: [ 0.666666666666667, 0.000000000000000, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 4 coordinates: [ 0.000000000000000, 0.333333333333333, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 5 coordinates: [ 0.333333333333333, 0.333333333333333, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 6 coordinates: [ 0.666666666666667, 0.333333333333333, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 7 coordinates: [ 0.000000000000000, 0.666666666666667, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 8 coordinates: [ 0.333333333333333, 0.666666666666667, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 9 coordinates: [ 0.666666666666667, 0.666666666666667, 0.250000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 10 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 11 coordinates: [ 0.333333333333333, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 12 coordinates: [ 0.666666666666667, 0.000000000000000, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 13 coordinates: [ 0.000000000000000, 0.333333333333333, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 14 coordinates: [ 0.333333333333333, 0.333333333333333, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 15 coordinates: [ 0.666666666666667, 0.333333333333333, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 16 coordinates: [ 0.000000000000000, 0.666666666666667, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 17 coordinates: [ 0.333333333333333, 0.666666666666667, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Rb # 18 coordinates: [ 0.666666666666667, 0.666666666666667, 0.750000000000000 ] mass: 85.467800 reduced_to: 1 - symbol: Zn # 19 coordinates: [ 0.000000000000000, 0.166666666666667, 0.078149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 20 coordinates: [ 0.333333333333333, 0.166666666666667, 0.078149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 21 coordinates: [ 0.666666666666667, 0.166666666666667, 0.078149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 22 coordinates: [ 0.000000000000000, 0.500000000000000, 0.078149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 23 coordinates: [ 0.333333333333333, 0.500000000000000, 0.078149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 24 coordinates: [ 0.666666666666667, 0.500000000000000, 0.078149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 25 coordinates: [ 0.000000000000000, 0.833333333333333, 0.078149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 26 coordinates: [ 0.333333333333333, 0.833333333333333, 0.078149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 27 coordinates: [ 0.666666666666667, 0.833333333333333, 0.078149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 28 coordinates: [ 0.000000000000000, 0.166666666666667, 0.578149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 29 coordinates: [ 0.333333333333333, 0.166666666666667, 0.578149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 30 coordinates: [ 0.666666666666667, 0.166666666666667, 0.578149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 31 coordinates: [ 0.000000000000000, 0.500000000000000, 0.578149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 32 coordinates: [ 0.333333333333333, 0.500000000000000, 0.578149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 33 coordinates: [ 0.666666666666667, 0.500000000000000, 0.578149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 34 coordinates: [ 0.000000000000000, 0.833333333333333, 0.578149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 35 coordinates: [ 0.333333333333333, 0.833333333333333, 0.578149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 36 coordinates: [ 0.666666666666667, 0.833333333333333, 0.578149180000000 ] mass: 65.380000 reduced_to: 19 - symbol: Zn # 37 coordinates: [ 0.000000000000000, 0.166666666666667, 0.421850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 38 coordinates: [ 0.333333333333333, 0.166666666666667, 0.421850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 39 coordinates: [ 0.666666666666667, 0.166666666666667, 0.421850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 40 coordinates: [ 0.000000000000000, 0.500000000000000, 0.421850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 41 coordinates: [ 0.333333333333333, 0.500000000000000, 0.421850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 42 coordinates: [ 0.666666666666667, 0.500000000000000, 0.421850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 43 coordinates: [ 0.000000000000000, 0.833333333333333, 0.421850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 44 coordinates: [ 0.333333333333333, 0.833333333333333, 0.421850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 45 coordinates: [ 0.666666666666667, 0.833333333333333, 0.421850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 46 coordinates: [ 0.000000000000000, 0.166666666666667, 0.921850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 47 coordinates: [ 0.333333333333333, 0.166666666666667, 0.921850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 48 coordinates: [ 0.666666666666667, 0.166666666666667, 0.921850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 49 coordinates: [ 0.000000000000000, 0.500000000000000, 0.921850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 50 coordinates: [ 0.333333333333333, 0.500000000000000, 0.921850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 51 coordinates: [ 0.666666666666667, 0.500000000000000, 0.921850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 52 coordinates: [ 0.000000000000000, 0.833333333333333, 0.921850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 53 coordinates: [ 0.333333333333333, 0.833333333333333, 0.921850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 54 coordinates: [ 0.666666666666667, 0.833333333333333, 0.921850820000000 ] mass: 65.380000 reduced_to: 37 - symbol: Zn # 55 coordinates: [ 0.166666666666667, 0.000000000000000, 0.421850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 56 coordinates: [ 0.500000000000000, 0.000000000000000, 0.421850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 57 coordinates: [ 0.833333333333333, 0.000000000000000, 0.421850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 58 coordinates: [ 0.166666666666667, 0.333333333333333, 0.421850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 59 coordinates: [ 0.500000000000000, 0.333333333333333, 0.421850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 60 coordinates: [ 0.833333333333333, 0.333333333333333, 0.421850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 61 coordinates: [ 0.166666666666667, 0.666666666666667, 0.421850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 62 coordinates: [ 0.500000000000000, 0.666666666666667, 0.421850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 63 coordinates: [ 0.833333333333333, 0.666666666666667, 0.421850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 64 coordinates: [ 0.166666666666667, 0.000000000000000, 0.921850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 65 coordinates: [ 0.500000000000000, 0.000000000000000, 0.921850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 66 coordinates: [ 0.833333333333333, 0.000000000000000, 0.921850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 67 coordinates: [ 0.166666666666667, 0.333333333333333, 0.921850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 68 coordinates: [ 0.500000000000000, 0.333333333333333, 0.921850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 69 coordinates: [ 0.833333333333333, 0.333333333333333, 0.921850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 70 coordinates: [ 0.166666666666667, 0.666666666666667, 0.921850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 71 coordinates: [ 0.500000000000000, 0.666666666666667, 0.921850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 72 coordinates: [ 0.833333333333333, 0.666666666666667, 0.921850820000000 ] mass: 65.380000 reduced_to: 55 - symbol: Zn # 73 coordinates: [ 0.166666666666667, 0.000000000000000, 0.078149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.078149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 75 coordinates: [ 0.833333333333333, 0.000000000000000, 0.078149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 76 coordinates: [ 0.166666666666667, 0.333333333333333, 0.078149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 77 coordinates: [ 0.500000000000000, 0.333333333333333, 0.078149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 78 coordinates: [ 0.833333333333333, 0.333333333333333, 0.078149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 79 coordinates: [ 0.166666666666667, 0.666666666666667, 0.078149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 80 coordinates: [ 0.500000000000000, 0.666666666666667, 0.078149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 81 coordinates: [ 0.833333333333333, 0.666666666666667, 0.078149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 82 coordinates: [ 0.166666666666667, 0.000000000000000, 0.578149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 83 coordinates: [ 0.500000000000000, 0.000000000000000, 0.578149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 84 coordinates: [ 0.833333333333333, 0.000000000000000, 0.578149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 85 coordinates: [ 0.166666666666667, 0.333333333333333, 0.578149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 86 coordinates: [ 0.500000000000000, 0.333333333333333, 0.578149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 87 coordinates: [ 0.833333333333333, 0.333333333333333, 0.578149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 88 coordinates: [ 0.166666666666667, 0.666666666666667, 0.578149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 89 coordinates: [ 0.500000000000000, 0.666666666666667, 0.578149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: Zn # 90 coordinates: [ 0.833333333333333, 0.666666666666667, 0.578149180000000 ] mass: 65.380000 reduced_to: 73 - symbol: P # 91 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 92 coordinates: [ 0.333333333333333, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 93 coordinates: [ 0.666666666666667, 0.000000000000000, 0.000000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 94 coordinates: [ 0.000000000000000, 0.333333333333333, 0.000000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 95 coordinates: [ 0.333333333333333, 0.333333333333333, 0.000000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 96 coordinates: [ 0.666666666666667, 0.333333333333333, 0.000000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 97 coordinates: [ 0.000000000000000, 0.666666666666667, 0.000000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 98 coordinates: [ 0.333333333333333, 0.666666666666667, 0.000000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 99 coordinates: [ 0.666666666666667, 0.666666666666667, 0.000000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 100 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 101 coordinates: [ 0.333333333333333, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 102 coordinates: [ 0.666666666666667, 0.000000000000000, 0.500000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 103 coordinates: [ 0.000000000000000, 0.333333333333333, 0.500000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 104 coordinates: [ 0.333333333333333, 0.333333333333333, 0.500000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 105 coordinates: [ 0.666666666666667, 0.333333333333333, 0.500000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 106 coordinates: [ 0.000000000000000, 0.666666666666667, 0.500000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 107 coordinates: [ 0.333333333333333, 0.666666666666667, 0.500000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 108 coordinates: [ 0.666666666666667, 0.666666666666667, 0.500000000000000 ] mass: 30.973762 reduced_to: 91 - symbol: P # 109 coordinates: [ 0.166666666666667, 0.166666666666667, 0.143076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 110 coordinates: [ 0.500000000000000, 0.166666666666667, 0.143076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 111 coordinates: [ 0.833333333333333, 0.166666666666667, 0.143076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 112 coordinates: [ 0.166666666666667, 0.500000000000000, 0.143076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 113 coordinates: [ 0.500000000000000, 0.500000000000000, 0.143076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 114 coordinates: [ 0.833333333333333, 0.500000000000000, 0.143076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 115 coordinates: [ 0.166666666666667, 0.833333333333333, 0.143076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 116 coordinates: [ 0.500000000000000, 0.833333333333333, 0.143076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 117 coordinates: [ 0.833333333333333, 0.833333333333333, 0.143076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 118 coordinates: [ 0.166666666666667, 0.166666666666667, 0.643076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 119 coordinates: [ 0.500000000000000, 0.166666666666667, 0.643076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 120 coordinates: [ 0.833333333333333, 0.166666666666667, 0.643076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 121 coordinates: [ 0.166666666666667, 0.500000000000000, 0.643076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 122 coordinates: [ 0.500000000000000, 0.500000000000000, 0.643076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 123 coordinates: [ 0.833333333333333, 0.500000000000000, 0.643076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 124 coordinates: [ 0.166666666666667, 0.833333333333333, 0.643076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 125 coordinates: [ 0.500000000000000, 0.833333333333333, 0.643076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 126 coordinates: [ 0.833333333333333, 0.833333333333333, 0.643076875000000 ] mass: 30.973762 reduced_to: 109 - symbol: P # 127 coordinates: [ 0.166666666666667, 0.166666666666667, 0.356923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 128 coordinates: [ 0.500000000000000, 0.166666666666667, 0.356923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 129 coordinates: [ 0.833333333333333, 0.166666666666667, 0.356923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 130 coordinates: [ 0.166666666666667, 0.500000000000000, 0.356923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 131 coordinates: [ 0.500000000000000, 0.500000000000000, 0.356923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 132 coordinates: [ 0.833333333333333, 0.500000000000000, 0.356923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 133 coordinates: [ 0.166666666666667, 0.833333333333333, 0.356923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 134 coordinates: [ 0.500000000000000, 0.833333333333333, 0.356923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 135 coordinates: [ 0.833333333333333, 0.833333333333333, 0.356923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 136 coordinates: [ 0.166666666666667, 0.166666666666667, 0.856923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 137 coordinates: [ 0.500000000000000, 0.166666666666667, 0.856923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 138 coordinates: [ 0.833333333333333, 0.166666666666667, 0.856923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 139 coordinates: [ 0.166666666666667, 0.500000000000000, 0.856923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 140 coordinates: [ 0.500000000000000, 0.500000000000000, 0.856923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 141 coordinates: [ 0.833333333333333, 0.500000000000000, 0.856923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 142 coordinates: [ 0.166666666666667, 0.833333333333333, 0.856923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 143 coordinates: [ 0.500000000000000, 0.833333333333333, 0.856923125000000 ] mass: 30.973762 reduced_to: 127 - symbol: P # 144 coordinates: [ 0.833333333333333, 0.833333333333333, 0.856923125000000 ] mass: 30.973762 reduced_to: 127born_effective_charge:- # 1 (Rb) - [ 0.767419650000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 0.767419650000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.483151120000000 ]- # 2 (Zn) - [ 4.529441990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.213711630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.796632700000000 ]- # 3 (Zn) - [ 4.529441990000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.213711630000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.796632700000000 ]- # 4 (Zn) - [ 5.213711630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.529441990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.796632700000000 ]- # 5 (Zn) - [ 5.213711630000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.529441990000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 0.796632700000000 ]- # 6 (P) - [ -35.000789009999998, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, -35.000789009999998, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.840182110000000 ]- # 7 (P) - [ 7.373531070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.373531060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.914749910000000 ]- # 8 (P) - [ 7.373531070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 7.373531060000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.914749910000000 ]dielectric_constant: - [ 131.711503950000008, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 131.711503950000008, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 8.554862060000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0148239700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0031630000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0031233200000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0006760300000000, -0.0000050600000000, 0.0000000000000000 ] - [ 0.0001819200000000, 0.0001591400000000, 0.0000000000000000 ] - [ 0.0001840700000000, -0.0001598700000000, 0.0000000000000000 ] - [ -0.0006760300000000, 0.0000050600000000, 0.0000000000000000 ] - [ 0.0001819200000000, -0.0001591400000000, 0.0000000000000000 ] - [ 0.0001840700000000, 0.0001598700000000, 0.0000000000000000 ] - [ 0.0000103600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000012900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000025000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000383900000000, -0.0000005800000000, 0.0000000000000000 ] - [ -0.0000147200000000, 0.0000255400000000, 0.0000000000000000 ] - [ -0.0000126800000000, -0.0000276900000000, 0.0000000000000000 ] - [ 0.0000383900000000, 0.0000005800000000, 0.0000000000000000 ] - [ -0.0000147200000000, -0.0000255400000000, 0.0000000000000000 ] - [ -0.0000126800000000, 0.0000276900000000, 0.0000000000000000 ] - [ -0.0011404500000000, 0.0001638900000000, -0.0010915900000000 ] - [ 0.0004985300000000, 0.0000947800000000, -0.0012255300000000 ] - [ 0.0003976600000000, 0.0000122700000000, -0.0010598200000000 ] - [ -0.0002866800000000, 0.0000000000000000, -0.0011203300000000 ] - [ 0.0000720100000000, 0.0000000000000000, -0.0011255400000000 ] - [ 0.0001975000000000, 0.0000000000000000, -0.0011588600000000 ] - [ -0.0011404500000000, -0.0001638900000000, -0.0010915900000000 ] - [ 0.0004985300000000, -0.0000947800000000, -0.0012255300000000 ] - [ 0.0003976600000000, -0.0000122700000000, -0.0010598200000000 ] - [ 0.0000573900000000, 0.0001661500000000, -0.0010943200000000 ] - [ 0.0000063800000000, 0.0001115500000000, -0.0010098400000000 ] - [ -0.0000971200000000, -0.0000065500000000, -0.0012755700000000 ] - [ 0.0002489000000000, 0.0000000000000000, -0.0011207100000000 ] - [ -0.0001831000000000, 0.0000000000000000, -0.0009861400000000 ] - [ -0.0000605000000000, 0.0000000000000000, -0.0012980200000000 ] - [ 0.0000573900000000, -0.0001661500000000, -0.0010943200000000 ] - [ 0.0000063800000000, -0.0001115500000000, -0.0010098400000000 ] - [ -0.0000971200000000, 0.0000065500000000, -0.0012755700000000 ] - [ -0.0011404500000000, 0.0001638900000000, 0.0010915900000000 ] - [ 0.0004985300000000, 0.0000947800000000, 0.0012255300000000 ] - [ 0.0003976600000000, 0.0000122700000000, 0.0010598200000000 ] - [ -0.0002866800000000, 0.0000000000000000, 0.0011203300000000 ] - [ 0.0000720100000000, 0.0000000000000000, 0.0011255400000000 ] - [ 0.0001975000000000, 0.0000000000000000, 0.0011588600000000 ] - [ -0.0011404500000000, -0.0001638900000000, 0.0010915900000000 ] - [ 0.0004985300000000, -0.0000947800000000, 0.0012255300000000 ] - [ 0.0003976600000000, -0.0000122700000000, 0.0010598200000000 ] - [ 0.0000573900000000, 0.0001661500000000, 0.0010943200000000 ] - [ 0.0000063800000000, 0.0001115500000000, 0.0010098400000000 ] - [ -0.0000971200000000, -0.0000065500000000, 0.0012755700000000 ] - [ 0.0002489000000000, 0.0000000000000000, 0.0011207100000000 ] - [ -0.0001831000000000, 0.0000000000000000, 0.0009861400000000 ] - [ -0.0000605000000000, 0.0000000000000000, 0.0012980200000000 ] - [ 0.0000573900000000, -0.0001661500000000, 0.0010943200000000 ] - [ 0.0000063800000000, -0.0001115500000000, 0.0010098400000000 ] - [ -0.0000971200000000, 0.0000065500000000, 0.0012755700000000 ] - [ 0.0003990000000000, 0.0000000000000000, 0.0021708500000000 ] - [ 0.0001677800000000, 0.0000000000000000, 0.0011215200000000 ] - [ 0.0000650200000000, 0.0000000000000000, 0.0000234600000000 ] - [ 0.0000182500000000, 0.0004760300000000, 0.0015248900000000 ] - [ 0.0000725600000000, -0.0000619900000000, 0.0011425100000000 ] - [ -0.0000892800000000, -0.0003735500000000, 0.0007599400000000 ] - [ 0.0000182500000000, -0.0004760300000000, 0.0015248900000000 ] - [ 0.0000725600000000, 0.0000619900000000, 0.0011425100000000 ] - [ -0.0000892800000000, 0.0003735500000000, 0.0007599400000000 ] - [ 0.0000255700000000, 0.0000000000000000, 0.0010390400000000 ] - [ 0.0003436300000000, 0.0000000000000000, 0.0011211100000000 ] - [ -0.0003067400000000, 0.0000000000000000, 0.0011494100000000 ] - [ -0.0000574900000000, 0.0001328800000000, 0.0010955300000000 ] - [ 0.0001864400000000, -0.0000615500000000, 0.0011423000000000 ] - [ -0.0001623600000000, -0.0000297100000000, 0.0011895800000000 ] - [ -0.0000574900000000, -0.0001328800000000, 0.0010955300000000 ] - [ 0.0001864400000000, 0.0000615500000000, 0.0011423000000000 ] - [ -0.0001623600000000, 0.0000297100000000, 0.0011895800000000 ] - [ 0.0003990000000000, 0.0000000000000000, -0.0021708500000000 ] - [ 0.0001677800000000, 0.0000000000000000, -0.0011215200000000 ] - [ 0.0000650200000000, 0.0000000000000000, -0.0000234600000000 ] - [ 0.0000182500000000, 0.0004760300000000, -0.0015248900000000 ] - [ 0.0000725600000000, -0.0000619900000000, -0.0011425100000000 ] - [ -0.0000892800000000, -0.0003735500000000, -0.0007599400000000 ] - [ 0.0000182500000000, -0.0004760300000000, -0.0015248900000000 ] - [ 0.0000725600000000, 0.0000619900000000, -0.0011425100000000 ] - [ -0.0000892800000000, 0.0003735500000000, -0.0007599400000000 ] - [ 0.0000255700000000, 0.0000000000000000, -0.0010390400000000 ] - [ 0.0003436300000000, 0.0000000000000000, -0.0011211100000000 ] - [ -0.0003067400000000, 0.0000000000000000, -0.0011494100000000 ] - [ -0.0000574900000000, 0.0001328800000000, -0.0010955300000000 ] - [ 0.0001864400000000, -0.0000615500000000, -0.0011423000000000 ] - [ -0.0001623600000000, -0.0000297100000000, -0.0011895800000000 ] - [ -0.0000574900000000, -0.0001328800000000, -0.0010955300000000 ] - [ 0.0001864400000000, 0.0000615500000000, -0.0011423000000000 ] - [ -0.0001623600000000, 0.0000297100000000, -0.0011895800000000 ] - [ 0.0005523000000000, 0.0000000000000000, 0.0000017500000000 ] - [ -0.0002961200000000, 0.0000000000000000, 0.0004248800000000 ] - [ -0.0002796400000000, 0.0000000000000000, -0.0004189600000000 ] - [ 0.0005347700000000, -0.0000069900000000, 0.0000032000000000 ] - [ -0.0001546100000000, -0.0001428100000000, 0.0002461200000000 ] - [ -0.0001470800000000, 0.0001363700000000, -0.0002441500000000 ] - [ 0.0005347700000000, 0.0000069900000000, 0.0000032000000000 ] - [ -0.0001546100000000, 0.0001428100000000, 0.0002461200000000 ] - [ -0.0001470800000000, -0.0001363700000000, -0.0002441500000000 ] - [ 0.0005523000000000, 0.0000000000000000, -0.0000017500000000 ] - [ -0.0002961200000000, 0.0000000000000000, -0.0004248800000000 ] - [ -0.0002796400000000, 0.0000000000000000, 0.0004189600000000 ] - [ 0.0005347700000000, -0.0000069900000000, -0.0000032000000000 ] - [ -0.0001546100000000, -0.0001428100000000, -0.0002461200000000 ] - [ -0.0001470800000000, 0.0001363700000000, 0.0002441500000000 ] - [ 0.0005347700000000, 0.0000069900000000, -0.0000032000000000 ] - [ -0.0001546100000000, 0.0001428100000000, -0.0002461200000000 ] - [ -0.0001470800000000, -0.0001363700000000, 0.0002441500000000 ] - [ 0.0012847600000000, 0.0009236400000000, 0.0053811100000000 ] - [ -0.0003590300000000, 0.0000074400000000, 0.0061846600000000 ] - [ 0.0012493200000000, -0.0008828900000000, 0.0069795600000000 ] - [ 0.0000506300000000, 0.0000000000000000, 0.0063171300000000 ] - [ -0.0001266900000000, 0.0000000000000000, 0.0061749800000000 ] - [ 0.0000356100000000, 0.0000000000000000, 0.0060492700000000 ] - [ 0.0012847600000000, -0.0009236400000000, 0.0053811100000000 ] - [ -0.0003590300000000, -0.0000074400000000, 0.0061846600000000 ] - [ 0.0012493200000000, 0.0008828900000000, 0.0069795600000000 ] - [ 0.0000399200000000, 0.0000184800000000, 0.0062098100000000 ] - [ -0.0001768100000000, 0.0000082400000000, 0.0061861700000000 ] - [ 0.0000292100000000, -0.0000088300000000, 0.0061848400000000 ] - [ 0.0001140200000000, 0.0000000000000000, 0.0063023000000000 ] - [ -0.0002516100000000, 0.0000000000000000, 0.0061777900000000 ] - [ 0.0000980000000000, 0.0000000000000000, 0.0060677500000000 ] - [ 0.0000399200000000, -0.0000184800000000, 0.0062098100000000 ] - [ -0.0001768100000000, -0.0000082400000000, 0.0061861700000000 ] - [ 0.0000292100000000, 0.0000088300000000, 0.0061848400000000 ] - [ 0.0012847600000000, 0.0009236400000000, -0.0053811100000000 ] - [ -0.0003590300000000, 0.0000074400000000, -0.0061846600000000 ] - [ 0.0012493200000000, -0.0008828900000000, -0.0069795600000000 ] - [ 0.0000506300000000, 0.0000000000000000, -0.0063171300000000 ] - [ -0.0001266900000000, 0.0000000000000000, -0.0061749800000000 ] - [ 0.0000356100000000, 0.0000000000000000, -0.0060492700000000 ] - [ 0.0012847600000000, -0.0009236400000000, -0.0053811100000000 ] - [ -0.0003590300000000, -0.0000074400000000, -0.0061846600000000 ] - [ 0.0012493200000000, 0.0008828900000000, -0.0069795600000000 ] - [ 0.0000399200000000, 0.0000184800000000, -0.0062098100000000 ] - [ -0.0001768100000000, 0.0000082400000000, -0.0061861700000000 ] - [ 0.0000292100000000, -0.0000088300000000, -0.0061848400000000 ] - [ 0.0001140200000000, 0.0000000000000000, -0.0063023000000000 ] - [ -0.0002516100000000, 0.0000000000000000, -0.0061777900000000 ] - [ 0.0000980000000000, 0.0000000000000000, -0.0060677500000000 ] - [ 0.0000399200000000, -0.0000184800000000, -0.0062098100000000 ] - [ -0.0001768100000000, -0.0000082400000000, -0.0061861700000000 ] - [ 0.0000292100000000, 0.0000088300000000, -0.0061848400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0146823600000000 ] - [ -0.0000061300000000, 0.0000000000000000, -0.0011223200000000 ] - [ 0.0000061300000000, 0.0000000000000000, -0.0011223200000000 ] - [ 0.0000000000000000, -0.0000061300000000, -0.0011223200000000 ] - [ -0.0000013000000000, -0.0000013000000000, -0.0006511800000000 ] - [ 0.0000013000000000, -0.0000013000000000, -0.0006511800000000 ] - [ 0.0000000000000000, 0.0000061300000000, -0.0011223200000000 ] - [ -0.0000013000000000, 0.0000013000000000, -0.0006511800000000 ] - [ 0.0000013000000000, 0.0000013000000000, -0.0006511800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004904000000000 ] - [ -0.0000004800000000, 0.0000000000000000, 0.0005038700000000 ] - [ 0.0000004800000000, 0.0000000000000000, 0.0005038700000000 ] - [ 0.0000000000000000, -0.0000004800000000, 0.0005038700000000 ] - [ -0.0000008900000000, -0.0000008900000000, 0.0005042300000000 ] - [ 0.0000008900000000, -0.0000008900000000, 0.0005042300000000 ] - [ 0.0000000000000000, 0.0000004800000000, 0.0005038700000000 ] - [ -0.0000008900000000, 0.0000008900000000, 0.0005042300000000 ] - [ 0.0000008900000000, 0.0000008900000000, 0.0005042300000000 ] - [ 0.0000000000000000, -0.0008087300000000, 0.0003623100000000 ] - [ -0.0003442300000000, 0.0000555800000000, -0.0007319900000000 ] - [ 0.0003442300000000, 0.0000555800000000, -0.0007319900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011969900000000 ] - [ -0.0001921700000000, 0.0000000000000000, -0.0011587400000000 ] - [ 0.0001921700000000, 0.0000000000000000, -0.0011587400000000 ] - [ 0.0000000000000000, 0.0008087300000000, 0.0003623100000000 ] - [ -0.0003442300000000, -0.0000555800000000, -0.0007319900000000 ] - [ 0.0003442300000000, -0.0000555800000000, -0.0007319900000000 ] - [ 0.0000000000000000, 0.0002932300000000, -0.0008252200000000 ] - [ 0.0000110800000000, 0.0001487500000000, -0.0010432600000000 ] - [ -0.0000110800000000, 0.0001487500000000, -0.0010432600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008450500000000 ] - [ -0.0001239600000000, 0.0000000000000000, -0.0010823600000000 ] - [ 0.0001239600000000, 0.0000000000000000, -0.0010823600000000 ] - [ 0.0000000000000000, -0.0002932300000000, -0.0008252200000000 ] - [ 0.0000110800000000, -0.0001487500000000, -0.0010432600000000 ] - [ -0.0000110800000000, -0.0001487500000000, -0.0010432600000000 ] - [ 0.0000000000000000, 0.0011618300000000, 0.0025701600000000 ] - [ 0.0004458100000000, 0.0000520300000000, 0.0015520500000000 ] - [ -0.0004458100000000, 0.0000520300000000, 0.0015520500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010417300000000 ] - [ 0.0000676700000000, 0.0000000000000000, 0.0011231700000000 ] - [ -0.0000676700000000, 0.0000000000000000, 0.0011231700000000 ] - [ 0.0000000000000000, -0.0011618300000000, 0.0025701600000000 ] - [ 0.0004458100000000, -0.0000520300000000, 0.0015520500000000 ] - [ -0.0004458100000000, -0.0000520300000000, 0.0015520500000000 ] - [ 0.0000000000000000, 0.0000406600000000, 0.0013601500000000 ] - [ 0.0000926000000000, -0.0000432300000000, 0.0012399600000000 ] - [ -0.0000926000000000, -0.0000432300000000, 0.0012399600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013930600000000 ] - [ 0.0000016100000000, 0.0000000000000000, 0.0011991300000000 ] - [ -0.0000016100000000, 0.0000000000000000, 0.0011991300000000 ] - [ 0.0000000000000000, -0.0000406600000000, 0.0013601500000000 ] - [ 0.0000926000000000, 0.0000432300000000, 0.0012399600000000 ] - [ -0.0000926000000000, 0.0000432300000000, 0.0012399600000000 ] - [ 0.0011618300000000, 0.0000000000000000, 0.0025701600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010417300000000 ] - [ -0.0011618300000000, 0.0000000000000000, 0.0025701600000000 ] - [ 0.0000520300000000, 0.0004458100000000, 0.0015520500000000 ] - [ 0.0000000000000000, 0.0000676700000000, 0.0011231700000000 ] - [ -0.0000520300000000, 0.0004458100000000, 0.0015520500000000 ] - [ 0.0000520300000000, -0.0004458100000000, 0.0015520500000000 ] - [ 0.0000000000000000, -0.0000676700000000, 0.0011231700000000 ] - [ -0.0000520300000000, -0.0004458100000000, 0.0015520500000000 ] - [ 0.0000406600000000, 0.0000000000000000, 0.0013601500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013930600000000 ] - [ -0.0000406600000000, 0.0000000000000000, 0.0013601500000000 ] - [ -0.0000432300000000, 0.0000926000000000, 0.0012399600000000 ] - [ 0.0000000000000000, 0.0000016100000000, 0.0011991300000000 ] - [ 0.0000432300000000, 0.0000926000000000, 0.0012399600000000 ] - [ -0.0000432300000000, -0.0000926000000000, 0.0012399600000000 ] - [ 0.0000000000000000, -0.0000016100000000, 0.0011991300000000 ] - [ 0.0000432300000000, -0.0000926000000000, 0.0012399600000000 ] - [ -0.0008087300000000, 0.0000000000000000, 0.0003623100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011969900000000 ] - [ 0.0008087300000000, 0.0000000000000000, 0.0003623100000000 ] - [ 0.0000555800000000, -0.0003442300000000, -0.0007319900000000 ] - [ 0.0000000000000000, -0.0001921700000000, -0.0011587400000000 ] - [ -0.0000555800000000, -0.0003442300000000, -0.0007319900000000 ] - [ 0.0000555800000000, 0.0003442300000000, -0.0007319900000000 ] - [ 0.0000000000000000, 0.0001921700000000, -0.0011587400000000 ] - [ -0.0000555800000000, 0.0003442300000000, -0.0007319900000000 ] - [ 0.0002932300000000, 0.0000000000000000, -0.0008252200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008450500000000 ] - [ -0.0002932300000000, 0.0000000000000000, -0.0008252200000000 ] - [ 0.0001487500000000, 0.0000110800000000, -0.0010432600000000 ] - [ 0.0000000000000000, -0.0001239600000000, -0.0010823600000000 ] - [ -0.0001487500000000, 0.0000110800000000, -0.0010432600000000 ] - [ 0.0001487500000000, -0.0000110800000000, -0.0010432600000000 ] - [ 0.0000000000000000, 0.0001239600000000, -0.0010823600000000 ] - [ -0.0001487500000000, -0.0000110800000000, -0.0010432600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004571700000000 ] - [ 0.0003514200000000, 0.0000000000000000, -0.0004899200000000 ] - [ -0.0003514200000000, 0.0000000000000000, -0.0004899200000000 ] - [ 0.0000000000000000, 0.0003514200000000, -0.0004899200000000 ] - [ 0.0001506400000000, 0.0001506400000000, -0.0002416800000000 ] - [ -0.0001506400000000, 0.0001506400000000, -0.0002416800000000 ] - [ 0.0000000000000000, -0.0003514200000000, -0.0004899200000000 ] - [ 0.0001506400000000, -0.0001506400000000, -0.0002416800000000 ] - [ -0.0001506400000000, -0.0001506400000000, -0.0002416800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004589200000000 ] - [ -0.0003678600000000, 0.0000000000000000, -0.0004917700000000 ] - [ 0.0003678600000000, 0.0000000000000000, -0.0004917700000000 ] - [ 0.0000000000000000, -0.0003678600000000, -0.0004917700000000 ] - [ -0.0001566500000000, -0.0001566500000000, -0.0002382600000000 ] - [ 0.0001566500000000, -0.0001566500000000, -0.0002382600000000 ] - [ 0.0000000000000000, 0.0003678600000000, -0.0004917700000000 ] - [ -0.0001566500000000, 0.0001566500000000, -0.0002382600000000 ] - [ 0.0001566500000000, 0.0001566500000000, -0.0002382600000000 ] - [ -0.0009641700000000, -0.0009641700000000, 0.0069916200000000 ] - [ 0.0000000000000000, 0.0000279100000000, 0.0062604600000000 ] - [ 0.0009641700000000, -0.0009641700000000, 0.0069916200000000 ] - [ 0.0000279100000000, 0.0000000000000000, 0.0062604600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0063605600000000 ] - [ -0.0000279100000000, 0.0000000000000000, 0.0062604600000000 ] - [ -0.0009641700000000, 0.0009641700000000, 0.0069916200000000 ] - [ 0.0000000000000000, -0.0000279100000000, 0.0062604600000000 ] - [ 0.0009641700000000, 0.0009641700000000, 0.0069916200000000 ] - [ -0.0000667800000000, -0.0000667800000000, 0.0058698600000000 ] - [ 0.0000000000000000, -0.0001273100000000, 0.0058026400000000 ] - [ 0.0000667800000000, -0.0000667800000000, 0.0058698600000000 ] - [ -0.0001273100000000, 0.0000000000000000, 0.0058026400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0057559700000000 ] - [ 0.0001273100000000, 0.0000000000000000, 0.0058026400000000 ] - [ -0.0000667800000000, 0.0000667800000000, 0.0058698600000000 ] - [ 0.0000000000000000, 0.0001273100000000, 0.0058026400000000 ] - [ 0.0000667800000000, 0.0000667800000000, 0.0058698600000000 ] - [ 0.0010049100000000, 0.0010049100000000, -0.0053789400000000 ] - [ 0.0000000000000000, -0.0000105500000000, -0.0061104800000000 ] - [ -0.0010049100000000, 0.0010049100000000, -0.0053789400000000 ] - [ -0.0000105500000000, 0.0000000000000000, -0.0061104800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0059909000000000 ] - [ 0.0000105500000000, 0.0000000000000000, -0.0061104800000000 ] - [ 0.0010049100000000, -0.0010049100000000, -0.0053789400000000 ] - [ 0.0000000000000000, 0.0000105500000000, -0.0061104800000000 ] - [ -0.0010049100000000, -0.0010049100000000, -0.0053789400000000 ] - [ 0.0000772200000000, 0.0000772200000000, -0.0065240100000000 ] - [ 0.0000000000000000, 0.0001439300000000, -0.0065674700000000 ] - [ -0.0000772200000000, 0.0000772200000000, -0.0065240100000000 ] - [ 0.0001439300000000, 0.0000000000000000, -0.0065674700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0065982100000000 ] - [ -0.0001439300000000, 0.0000000000000000, -0.0065674700000000 ] - [ 0.0000772200000000, -0.0000772200000000, -0.0065240100000000 ] - [ 0.0000000000000000, -0.0001439300000000, -0.0065674700000000 ] - [ -0.0000772200000000, -0.0000772200000000, -0.0065240100000000 ]- atom: 19 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0011379600000000, 0.0000001900000000, -0.0000007800000000 ] - [ 0.0004506200000000, -0.0004226300000000, 0.0003940900000000 ] - [ 0.0004500800000000, 0.0004269600000000, -0.0003959300000000 ] - [ -0.0011379600000000, -0.0000001900000000, -0.0000007800000000 ] - [ 0.0004506200000000, 0.0004226300000000, 0.0003940900000000 ] - [ 0.0004500800000000, -0.0004269600000000, -0.0003959300000000 ] - [ -0.0002839600000000, 0.0000000000000000, 0.0000005000000000 ] - [ 0.0001361900000000, 0.0000000000000000, 0.0001302800000000 ] - [ 0.0001380900000000, 0.0000000000000000, -0.0001296700000000 ] - [ 0.0000598200000000, 0.0000003500000000, 0.0000001500000000 ] - [ -0.0000440600000000, -0.0000806300000000, 0.0000407800000000 ] - [ -0.0000420500000000, 0.0000819300000000, -0.0000407700000000 ] - [ 0.0000598200000000, -0.0000003500000000, 0.0000001500000000 ] - [ -0.0000440600000000, 0.0000806300000000, 0.0000407800000000 ] - [ -0.0000420500000000, -0.0000819300000000, -0.0000407700000000 ] - [ 0.0002509300000000, 0.0000000000000000, 0.0000000900000000 ] - [ -0.0001206800000000, 0.0000000000000000, 0.0000626100000000 ] - [ -0.0001183800000000, 0.0000000000000000, -0.0000627400000000 ] - [ -0.0769561800000000, 0.0000000000000000, -0.0020819500000000 ] - [ 0.0036758600000000, 0.0000000000000000, -0.0022916700000000 ] - [ 0.0035441300000000, 0.0000000000000000, 0.0000505400000000 ] - [ -0.0009363800000000, 0.0000816300000000, -0.0011093300000000 ] - [ 0.0006183200000000, 0.0003244100000000, -0.0011060300000000 ] - [ 0.0006267700000000, -0.0002720000000000, -0.0011756400000000 ] - [ -0.0009363800000000, -0.0000816300000000, -0.0011093300000000 ] - [ 0.0006183200000000, -0.0003244100000000, -0.0011060300000000 ] - [ 0.0006267700000000, 0.0002720000000000, -0.0011756400000000 ] - [ 0.0000174300000000, 0.0000000000000000, -0.0010931300000000 ] - [ 0.0000468500000000, 0.0000000000000000, -0.0011128500000000 ] - [ -0.0000566700000000, 0.0000000000000000, -0.0011693800000000 ] - [ 0.0001135800000000, 0.0000832000000000, -0.0011063800000000 ] - [ -0.0000554400000000, 0.0000536700000000, -0.0011061500000000 ] - [ -0.0000449200000000, -0.0000012900000000, -0.0011754500000000 ] - [ 0.0001135800000000, -0.0000832000000000, -0.0011063800000000 ] - [ -0.0000554400000000, -0.0000536700000000, -0.0011061500000000 ] - [ -0.0000449200000000, 0.0000012900000000, -0.0011754500000000 ] - [ -0.0003959100000000, 0.0000000000000000, 0.0010939500000000 ] - [ 0.0002389000000000, 0.0000000000000000, 0.0011764000000000 ] - [ 0.0001346600000000, 0.0000000000000000, 0.0011062700000000 ] - [ -0.0001009800000000, 0.0000831600000000, 0.0011068100000000 ] - [ 0.0000514300000000, 0.0000533000000000, 0.0011562600000000 ] - [ 0.0000618500000000, -0.0000009100000000, 0.0011256300000000 ] - [ -0.0001009800000000, -0.0000831600000000, 0.0011068100000000 ] - [ 0.0000514300000000, -0.0000533000000000, 0.0011562600000000 ] - [ 0.0000618500000000, 0.0000009100000000, 0.0011256300000000 ] - [ -0.0005796400000000, 0.0000000000000000, 0.0010987200000000 ] - [ 0.0001496500000000, 0.0000000000000000, 0.0006211700000000 ] - [ 0.0000465900000000, 0.0000000000000000, 0.0016612700000000 ] - [ 0.0015145200000000, 0.0000802900000000, 0.0011111500000000 ] - [ -0.0004298300000000, 0.0003833400000000, 0.0006227600000000 ] - [ -0.0004181500000000, -0.0003304900000000, 0.0016575900000000 ] - [ 0.0015145200000000, -0.0000802900000000, 0.0011111500000000 ] - [ -0.0004298300000000, -0.0003833400000000, 0.0006227600000000 ] - [ -0.0004181500000000, 0.0003304900000000, 0.0016575900000000 ] - [ 0.0001075500000000, -0.0001625700000000, 0.0011864700000000 ] - [ 0.0000182500000000, 0.0000313100000000, 0.0011304300000000 ] - [ -0.0001108400000000, 0.0001105900000000, 0.0010485900000000 ] - [ 0.0001075500000000, 0.0001625700000000, 0.0011864700000000 ] - [ 0.0000182500000000, -0.0000313100000000, 0.0011304300000000 ] - [ -0.0001108400000000, -0.0001105900000000, 0.0010485900000000 ] - [ 0.0000736600000000, 0.0000000000000000, 0.0011956900000000 ] - [ -0.0000392400000000, 0.0000000000000000, 0.0011407300000000 ] - [ -0.0000307600000000, 0.0000000000000000, 0.0010871800000000 ] - [ -0.0005598400000000, -0.0010439100000000, 0.0006935400000000 ] - [ 0.0011560200000000, 0.0000315100000000, 0.0011302900000000 ] - [ -0.0007840600000000, 0.0009907300000000, 0.0015340300000000 ] - [ -0.0005598400000000, 0.0010439100000000, 0.0006935400000000 ] - [ 0.0011560200000000, -0.0000315100000000, 0.0011302900000000 ] - [ -0.0007840600000000, -0.0009907300000000, 0.0015340300000000 ] - [ -0.0000332900000000, 0.0000000000000000, 0.0007628500000000 ] - [ 0.0002695500000000, 0.0000000000000000, 0.0011416700000000 ] - [ -0.0001365100000000, 0.0000000000000000, 0.0015210700000000 ] - [ 0.0043720300000000, -0.0082806000000000, -0.0036173200000000 ] - [ 0.0005578900000000, 0.0000346700000000, -0.0011272600000000 ] - [ 0.0040852800000000, 0.0081006700000000, 0.0013770100000000 ] - [ 0.0043720300000000, 0.0082806000000000, -0.0036173200000000 ] - [ 0.0005578900000000, -0.0000346700000000, -0.0011272600000000 ] - [ 0.0040852800000000, -0.0081006700000000, 0.0013770100000000 ] - [ 0.0000332000000000, 0.0000000000000000, -0.0022057800000000 ] - [ 0.0001246100000000, 0.0000000000000000, -0.0011399100000000 ] - [ -0.0000708700000000, 0.0000000000000000, -0.0000790700000000 ] - [ 0.0000821900000000, -0.0000727500000000, -0.0010949700000000 ] - [ 0.0000616400000000, 0.0000312200000000, -0.0011303100000000 ] - [ -0.0001362300000000, 0.0000211700000000, -0.0011389400000000 ] - [ 0.0000821900000000, 0.0000727500000000, -0.0010949700000000 ] - [ 0.0000616400000000, -0.0000312200000000, -0.0011303100000000 ] - [ -0.0001362300000000, -0.0000211700000000, -0.0011389400000000 ] - [ 0.0000537000000000, 0.0000000000000000, -0.0011128600000000 ] - [ 0.0000081500000000, 0.0000000000000000, -0.0011406700000000 ] - [ -0.0000506800000000, 0.0000000000000000, -0.0011692600000000 ] - [ 0.0001099400000000, 0.0000476300000000, 0.0000383400000000 ] - [ -0.0016823900000000, 0.0007543600000000, 0.0013566900000000 ] - [ -0.0016657800000000, -0.0007490700000000, -0.0013507000000000 ] - [ 0.0001099400000000, -0.0000476300000000, 0.0000383400000000 ] - [ -0.0016823900000000, -0.0007543600000000, 0.0013566900000000 ] - [ -0.0016657800000000, 0.0007490700000000, -0.0013507000000000 ] - [ -0.0003693700000000, 0.0000000000000000, 0.0000016800000000 ] - [ -0.0004753300000000, 0.0000000000000000, 0.0003030400000000 ] - [ -0.0004670300000000, 0.0000000000000000, -0.0003019700000000 ] - [ 0.0001231200000000, 0.0000033600000000, -0.0000003100000000 ] - [ -0.0000852000000000, 0.0000540600000000, -0.0000638200000000 ] - [ -0.0000727200000000, -0.0000510600000000, 0.0000611800000000 ] - [ 0.0001231200000000, -0.0000033600000000, -0.0000003100000000 ] - [ -0.0000852000000000, -0.0000540600000000, -0.0000638200000000 ] - [ -0.0000727200000000, 0.0000510600000000, 0.0000611800000000 ] - [ 0.0000146200000000, 0.0000000000000000, -0.0000013900000000 ] - [ -0.0000332900000000, 0.0000000000000000, -0.0000080300000000 ] - [ -0.0000262100000000, 0.0000000000000000, 0.0000042000000000 ] - [ 0.0288632300000000, 0.0000000000000000, 0.0271937900000000 ] - [ -0.0020136700000000, 0.0000000000000000, 0.0061742800000000 ] - [ 0.0277159100000000, 0.0000000000000000, -0.0139255400000000 ] - [ 0.0003220900000000, -0.0010114100000000, 0.0067205900000000 ] - [ -0.0001886600000000, 0.0000043600000000, 0.0061778500000000 ] - [ 0.0003074900000000, 0.0010132100000000, 0.0056572200000000 ] - [ 0.0003220900000000, 0.0010114100000000, 0.0067205900000000 ] - [ -0.0001886600000000, -0.0000043600000000, 0.0061778500000000 ] - [ 0.0003074900000000, -0.0010132100000000, 0.0056572200000000 ] - [ 0.0000123200000000, 0.0000000000000000, 0.0061978700000000 ] - [ 0.0000141400000000, 0.0000000000000000, 0.0061850700000000 ] - [ 0.0000025200000000, 0.0000000000000000, 0.0061928800000000 ] - [ 0.0000101000000000, -0.0000046800000000, 0.0061660900000000 ] - [ 0.0000169400000000, 0.0000045300000000, 0.0061800400000000 ] - [ -0.0000031200000000, 0.0000089300000000, 0.0062142800000000 ] - [ 0.0000101000000000, 0.0000046800000000, 0.0061660900000000 ] - [ 0.0000169400000000, -0.0000045300000000, 0.0061800400000000 ] - [ -0.0000031200000000, -0.0000089300000000, 0.0062142800000000 ] - [ 0.0001367800000000, 0.0000000000000000, -0.0065615800000000 ] - [ -0.0001660300000000, 0.0000000000000000, -0.0061819300000000 ] - [ 0.0001263600000000, 0.0000000000000000, -0.0058290000000000 ] - [ 0.0000673200000000, -0.0000332800000000, -0.0062609300000000 ] - [ -0.0000981100000000, 0.0000050000000000, -0.0061766200000000 ] - [ 0.0000533800000000, 0.0000393200000000, -0.0061150800000000 ] - [ 0.0000673200000000, 0.0000332800000000, -0.0062609300000000 ] - [ -0.0000981100000000, -0.0000050000000000, -0.0061766200000000 ] - [ 0.0000533800000000, -0.0000393200000000, -0.0061150800000000 ] - [ 0.0003137200000000, 0.0000000000000000, -0.0058631000000000 ] - [ -0.0002252400000000, 0.0000000000000000, -0.0061835000000000 ] - [ 0.0003016800000000, 0.0000000000000000, -0.0065313700000000 ] - [ 0.0008745400000000, 0.0005497500000000, -0.0069985800000000 ] - [ -0.0004307700000000, 0.0000038500000000, -0.0061785700000000 ] - [ 0.0008574900000000, -0.0005434200000000, -0.0053817400000000 ] - [ 0.0008745400000000, -0.0005497500000000, -0.0069985800000000 ] - [ -0.0004307700000000, -0.0000038500000000, -0.0061785700000000 ] - [ 0.0008574900000000, 0.0005434200000000, -0.0053817400000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0002303100000000, -0.0009795500000000 ] - [ -0.0000414000000000, -0.0000363700000000, 0.0000022800000000 ] - [ 0.0000414000000000, -0.0000363700000000, 0.0000022800000000 ] - [ 0.0000000000000000, 0.0002308200000000, 0.0009907700000000 ] - [ 0.0000407000000000, -0.0000389600000000, -0.0000011100000000 ] - [ -0.0000407000000000, -0.0000389600000000, -0.0000011100000000 ] - [ 0.0000000000000000, 0.0001672700000000, 0.0000007500000000 ] - [ -0.0000010800000000, 0.0000724200000000, 0.0000004500000000 ] - [ 0.0000010800000000, 0.0000724200000000, 0.0000004500000000 ] - [ 0.0000000000000000, -0.0001420300000000, 0.0001264600000000 ] - [ -0.0000598900000000, -0.0001116200000000, 0.0000958400000000 ] - [ 0.0000598900000000, -0.0001116200000000, 0.0000958400000000 ] - [ 0.0000000000000000, -0.0001420700000000, -0.0001261400000000 ] - [ 0.0000577900000000, -0.0001122400000000, -0.0000959800000000 ] - [ -0.0000577900000000, -0.0001122400000000, -0.0000959800000000 ] - [ 0.0000000000000000, 0.0003427000000000, 0.0000007500000000 ] - [ -0.0000012300000000, 0.0001861100000000, 0.0000000800000000 ] - [ 0.0000012300000000, 0.0001861100000000, 0.0000000800000000 ] - [ 0.0000000000000000, -0.0356395800000000, -0.0006219200000000 ] - [ 0.0000492500000000, 0.0006922400000000, -0.0011351400000000 ] - [ -0.0000492500000000, 0.0006922400000000, -0.0011351400000000 ] - [ 0.0000000000000000, 0.0026067700000000, -0.0009396500000000 ] - [ 0.0002362000000000, 0.0003037100000000, -0.0012905600000000 ] - [ -0.0002362000000000, 0.0003037100000000, -0.0012905600000000 ] - [ 0.0000000000000000, 0.0024125100000000, -0.0012722300000000 ] - [ -0.0002462500000000, 0.0002504300000000, -0.0009913600000000 ] - [ 0.0002462500000000, 0.0002504300000000, -0.0009913600000000 ] - [ 0.0000000000000000, 0.0001408800000000, -0.0010928200000000 ] - [ 0.0000516900000000, 0.0000472100000000, -0.0011408600000000 ] - [ -0.0000516900000000, 0.0000472100000000, -0.0011408600000000 ] - [ 0.0000000000000000, 0.0000111500000000, -0.0011324500000000 ] - [ -0.0000346800000000, 0.0000023000000000, -0.0011502300000000 ] - [ 0.0000346800000000, 0.0000023000000000, -0.0011502300000000 ] - [ 0.0000000000000000, -0.0001547700000000, -0.0010800100000000 ] - [ 0.0000242100000000, -0.0000498700000000, -0.0011309000000000 ] - [ -0.0000242100000000, -0.0000498700000000, -0.0011309000000000 ] - [ 0.0000000000000000, 0.0001167800000000, 0.0010936500000000 ] - [ 0.0000515600000000, 0.0000438000000000, 0.0011413800000000 ] - [ -0.0000515600000000, 0.0000438000000000, 0.0011413800000000 ] - [ 0.0000000000000000, 0.0000182900000000, 0.0011173100000000 ] - [ -0.0000352500000000, 0.0000060000000000, 0.0011324200000000 ] - [ 0.0000352500000000, 0.0000060000000000, 0.0011324200000000 ] - [ 0.0000000000000000, -0.0001480600000000, 0.0010966600000000 ] - [ 0.0000246000000000, -0.0000464100000000, 0.0011499000000000 ] - [ -0.0000246000000000, -0.0000464100000000, 0.0011499000000000 ] - [ 0.0000000000000000, -0.0035172900000000, 0.0010991100000000 ] - [ 0.0000516000000000, -0.0003784500000000, 0.0011426500000000 ] - [ -0.0000516000000000, -0.0003784500000000, 0.0011426500000000 ] - [ 0.0000000000000000, 0.0042856400000000, -0.0007892100000000 ] - [ 0.0002939600000000, 0.0002004100000000, 0.0015555500000000 ] - [ -0.0002939600000000, 0.0002004100000000, 0.0015555500000000 ] - [ 0.0000000000000000, 0.0041258900000000, 0.0030322700000000 ] - [ -0.0003058800000000, 0.0001478000000000, 0.0007250700000000 ] - [ 0.0003058800000000, 0.0001478000000000, 0.0007250700000000 ] - [ 0.0001513700000000, -0.0000050800000000, 0.0011067600000000 ] - [ 0.0000000000000000, 0.0000178700000000, 0.0011392700000000 ] - [ -0.0001513700000000, -0.0000050800000000, 0.0011067600000000 ] - [ 0.0000670900000000, 0.0000461400000000, 0.0011284000000000 ] - [ 0.0000000000000000, -0.0000447000000000, 0.0011218900000000 ] - [ -0.0000670900000000, 0.0000461400000000, 0.0011284000000000 ] - [ 0.0000522500000000, -0.0000371900000000, 0.0011414400000000 ] - [ 0.0000000000000000, 0.0000193500000000, 0.0011409000000000 ] - [ -0.0000522500000000, -0.0000371900000000, 0.0011414400000000 ] - [ -0.0012721700000000, -0.0006787700000000, 0.0020553000000000 ] - [ 0.0000000000000000, -0.0000890700000000, 0.0017506300000000 ] - [ 0.0012721700000000, -0.0006787700000000, 0.0020553000000000 ] - [ 0.0014978400000000, -0.0006208300000000, 0.0001767200000000 ] - [ 0.0000000000000000, -0.0001504600000000, 0.0005076800000000 ] - [ -0.0014978400000000, -0.0006208300000000, 0.0001767200000000 ] - [ 0.0000507900000000, 0.0011007000000000, 0.0011418300000000 ] - [ 0.0000000000000000, 0.0003281800000000, 0.0011413900000000 ] - [ -0.0000507900000000, 0.0011007000000000, 0.0011418300000000 ] - [ -0.0070295700000000, 0.0041899400000000, -0.0025853500000000 ] - [ 0.0000000000000000, -0.0000210700000000, -0.0017055500000000 ] - [ 0.0070295700000000, 0.0041899400000000, -0.0025853500000000 ] - [ 0.0073729400000000, 0.0043120400000000, 0.0003554200000000 ] - [ 0.0000000000000000, -0.0000864000000000, -0.0005530900000000 ] - [ -0.0073729400000000, 0.0043120400000000, 0.0003554200000000 ] - [ 0.0000522500000000, 0.0005025300000000, -0.0011426000000000 ] - [ 0.0000000000000000, 0.0001833000000000, -0.0011416900000000 ] - [ -0.0000522500000000, 0.0005025300000000, -0.0011426000000000 ] - [ 0.0001573700000000, -0.0000308700000000, -0.0010986000000000 ] - [ 0.0000000000000000, -0.0000023300000000, -0.0011254900000000 ] - [ -0.0001573700000000, -0.0000308700000000, -0.0010986000000000 ] - [ 0.0000608700000000, 0.0000209400000000, -0.0011352300000000 ] - [ 0.0000000000000000, -0.0000644400000000, -0.0011348800000000 ] - [ -0.0000608700000000, 0.0000209400000000, -0.0011352300000000 ] - [ 0.0000522000000000, 0.0000064000000000, -0.0011409300000000 ] - [ 0.0000000000000000, 0.0000668200000000, -0.0011405000000000 ] - [ -0.0000522000000000, 0.0000064000000000, -0.0011409300000000 ] - [ 0.0000000000000000, 0.0068003700000000, 0.0069182100000000 ] - [ 0.0006893100000000, -0.0000810100000000, 0.0001365300000000 ] - [ -0.0006893100000000, -0.0000810100000000, 0.0001365300000000 ] - [ 0.0000000000000000, 0.0072576200000000, -0.0073704500000000 ] - [ -0.0007046200000000, -0.0000842600000000, -0.0001314500000000 ] - [ 0.0007046200000000, -0.0000842600000000, -0.0001314500000000 ] - [ 0.0000000000000000, -0.0038217200000000, 0.0000037800000000 ] - [ -0.0000033900000000, -0.0008637300000000, 0.0000017800000000 ] - [ 0.0000033900000000, -0.0008637300000000, 0.0000017800000000 ] - [ 0.0000000000000000, 0.0000165500000000, -0.0000106900000000 ] - [ 0.0000069300000000, -0.0000094000000000, -0.0000063900000000 ] - [ -0.0000069300000000, -0.0000094000000000, -0.0000063900000000 ] - [ 0.0000000000000000, 0.0000094300000000, 0.0000106100000000 ] - [ -0.0000190400000000, -0.0000126800000000, 0.0000044700000000 ] - [ 0.0000190400000000, -0.0000126800000000, 0.0000044700000000 ] - [ 0.0000000000000000, -0.0000738700000000, -0.0000016700000000 ] - [ -0.0000033600000000, -0.0000384700000000, -0.0000019400000000 ] - [ 0.0000033600000000, -0.0000384700000000, -0.0000019400000000 ] - [ -0.0000869500000000, -0.0002217300000000, 0.0061458300000000 ] - [ 0.0000000000000000, 0.0000592500000000, 0.0061806300000000 ] - [ 0.0000869500000000, -0.0002217300000000, 0.0061458300000000 ] - [ -0.0004088600000000, -0.0005717800000000, 0.0057945100000000 ] - [ 0.0000000000000000, 0.0000036200000000, 0.0062093100000000 ] - [ 0.0004088600000000, -0.0005717800000000, 0.0057945100000000 ] - [ 0.0004227600000000, -0.0005781000000000, 0.0065791200000000 ] - [ 0.0000000000000000, -0.0000040700000000, 0.0061478400000000 ] - [ -0.0004227600000000, -0.0005781000000000, 0.0065791200000000 ] - [ 0.0000049400000000, 0.0000284800000000, 0.0061953500000000 ] - [ 0.0000000000000000, 0.0000307300000000, 0.0061850200000000 ] - [ -0.0000049400000000, 0.0000284800000000, 0.0061953500000000 ] - [ 0.0000148600000000, 0.0000018900000000, 0.0062368300000000 ] - [ 0.0000000000000000, -0.0000038700000000, 0.0061826200000000 ] - [ -0.0000148600000000, 0.0000018900000000, 0.0062368300000000 ] - [ -0.0000014700000000, -0.0000020000000000, 0.0061434700000000 ] - [ 0.0000000000000000, -0.0000128900000000, 0.0061774300000000 ] - [ 0.0000014700000000, -0.0000020000000000, 0.0061434700000000 ] - [ 0.0000055600000000, 0.0000055800000000, -0.0061944900000000 ] - [ 0.0000000000000000, -0.0000071400000000, -0.0061826400000000 ] - [ -0.0000055600000000, 0.0000055800000000, -0.0061944900000000 ] - [ -0.0000065000000000, 0.0000040400000000, -0.0062091900000000 ] - [ 0.0000000000000000, 0.0000336200000000, -0.0061458500000000 ] - [ 0.0000065000000000, 0.0000040400000000, -0.0062091900000000 ] - [ 0.0000207000000000, -0.0000022400000000, -0.0061675800000000 ] - [ 0.0000000000000000, 0.0000237300000000, -0.0062086000000000 ] - [ -0.0000207000000000, -0.0000022400000000, -0.0061675800000000 ] - [ 0.0000038300000000, 0.0013602500000000, -0.0061957200000000 ] - [ 0.0000000000000000, 0.0004116200000000, -0.0061831000000000 ] - [ -0.0000038300000000, 0.0013602500000000, -0.0061957200000000 ] - [ -0.0011865900000000, -0.0008957000000000, -0.0050761400000000 ] - [ 0.0000000000000000, -0.0000313000000000, -0.0062708600000000 ] - [ 0.0011865900000000, -0.0008957000000000, -0.0050761400000000 ] - [ 0.0012058600000000, -0.0009012900000000, -0.0073072800000000 ] - [ 0.0000000000000000, -0.0000386100000000, -0.0060865600000000 ] - [ -0.0012058600000000, -0.0009012900000000, -0.0073072800000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, -0.0010837400000000, 0.0014803500000000 ] - [ 0.0000827800000000, -0.0003816400000000, 0.0004112500000000 ] - [ -0.0000827800000000, -0.0003816400000000, 0.0004112500000000 ] - [ 0.0000000000000000, 0.0010837400000000, 0.0014803500000000 ] - [ 0.0000827800000000, 0.0003816400000000, 0.0004112500000000 ] - [ -0.0000827800000000, 0.0003816400000000, 0.0004112500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000766600000000 ] - [ -0.0000175200000000, 0.0000000000000000, -0.0000169000000000 ] - [ 0.0000175200000000, 0.0000000000000000, -0.0000169000000000 ] - [ 0.0000000000000000, 0.0000550000000000, 0.0002681400000000 ] - [ -0.0001343200000000, 0.0000470000000000, 0.0000985100000000 ] - [ 0.0001343200000000, 0.0000470000000000, 0.0000985100000000 ] - [ 0.0000000000000000, -0.0000550000000000, 0.0002681400000000 ] - [ -0.0001343200000000, -0.0000470000000000, 0.0000985100000000 ] - [ 0.0001343200000000, -0.0000470000000000, 0.0000985100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002756000000000 ] - [ -0.0001579900000000, 0.0000000000000000, 0.0000583800000000 ] - [ 0.0001579900000000, 0.0000000000000000, 0.0000583800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0404795200000000 ] - [ 0.0012305300000000, 0.0000000000000000, -0.0053851700000000 ] - [ -0.0012305300000000, 0.0000000000000000, -0.0053851700000000 ] - [ 0.0000000000000000, -0.0000967500000000, -0.0037749200000000 ] - [ -0.0000398500000000, 0.0001767400000000, -0.0011447500000000 ] - [ 0.0000398500000000, 0.0001767400000000, -0.0011447500000000 ] - [ 0.0000000000000000, 0.0000967500000000, -0.0037749200000000 ] - [ -0.0000398500000000, -0.0001767400000000, -0.0011447500000000 ] - [ 0.0000398500000000, -0.0001767400000000, -0.0011447500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010361000000000 ] - [ 0.0000234800000000, 0.0000000000000000, -0.0010852300000000 ] - [ -0.0000234800000000, 0.0000000000000000, -0.0010852300000000 ] - [ 0.0000000000000000, 0.0000961900000000, -0.0010659200000000 ] - [ -0.0000397300000000, 0.0000361700000000, -0.0010962100000000 ] - [ 0.0000397300000000, 0.0000361700000000, -0.0010962100000000 ] - [ 0.0000000000000000, -0.0000961900000000, -0.0010659200000000 ] - [ -0.0000397300000000, -0.0000361700000000, -0.0010962100000000 ] - [ 0.0000397300000000, -0.0000361700000000, -0.0010962100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0012211700000000 ] - [ 0.0000869700000000, 0.0000000000000000, 0.0012314800000000 ] - [ -0.0000869700000000, 0.0000000000000000, 0.0012314800000000 ] - [ 0.0000000000000000, 0.0000804100000000, 0.0011701300000000 ] - [ 0.0000100200000000, 0.0000176400000000, 0.0011811200000000 ] - [ -0.0000100200000000, 0.0000176400000000, 0.0011811200000000 ] - [ 0.0000000000000000, -0.0000804100000000, 0.0011701300000000 ] - [ 0.0000100200000000, -0.0000176400000000, 0.0011811200000000 ] - [ -0.0000100200000000, -0.0000176400000000, 0.0011811200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061925600000000 ] - [ -0.0004682800000000, 0.0000000000000000, 0.0005245900000000 ] - [ 0.0004682800000000, 0.0000000000000000, 0.0005245900000000 ] - [ 0.0000000000000000, -0.0018540600000000, 0.0048013800000000 ] - [ -0.0005245800000000, 0.0004430900000000, 0.0008083500000000 ] - [ 0.0005245800000000, 0.0004430900000000, 0.0008083500000000 ] - [ 0.0000000000000000, 0.0018540600000000, 0.0048013800000000 ] - [ -0.0005245800000000, -0.0004430900000000, 0.0008083500000000 ] - [ 0.0005245800000000, -0.0004430900000000, 0.0008083500000000 ] - [ 0.0000964600000000, -0.0000949000000000, 0.0011985300000000 ] - [ 0.0000000000000000, -0.0000228700000000, 0.0011842300000000 ] - [ -0.0000964600000000, -0.0000949000000000, 0.0011985300000000 ] - [ 0.0000964600000000, 0.0000949000000000, 0.0011985300000000 ] - [ 0.0000000000000000, 0.0000228700000000, 0.0011842300000000 ] - [ -0.0000964600000000, 0.0000949000000000, 0.0011985300000000 ] - [ 0.0000334100000000, 0.0000000000000000, 0.0011947500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011785900000000 ] - [ -0.0000334100000000, 0.0000000000000000, 0.0011947500000000 ] - [ -0.0008555700000000, 0.0003879100000000, 0.0012348400000000 ] - [ 0.0000000000000000, 0.0004111100000000, 0.0011562900000000 ] - [ 0.0008555700000000, 0.0003879100000000, 0.0012348400000000 ] - [ -0.0008555700000000, -0.0003879100000000, 0.0012348400000000 ] - [ 0.0000000000000000, -0.0004111100000000, 0.0011562900000000 ] - [ 0.0008555700000000, -0.0003879100000000, 0.0012348400000000 ] - [ -0.0005800700000000, 0.0000000000000000, 0.0011641700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0014785400000000 ] - [ 0.0005800700000000, 0.0000000000000000, 0.0011641700000000 ] - [ -0.0014048800000000, -0.0025097100000000, -0.0050516700000000 ] - [ 0.0000000000000000, -0.0010332900000000, -0.0019279400000000 ] - [ 0.0014048800000000, -0.0025097100000000, -0.0050516700000000 ] - [ -0.0014048800000000, 0.0025097100000000, -0.0050516700000000 ] - [ 0.0000000000000000, 0.0010332900000000, -0.0019279400000000 ] - [ 0.0014048800000000, 0.0025097100000000, -0.0050516700000000 ] - [ -0.0005343200000000, 0.0000000000000000, -0.0019384200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0015460800000000 ] - [ 0.0005343200000000, 0.0000000000000000, -0.0019384200000000 ] - [ 0.0001036600000000, -0.0000038600000000, -0.0010651400000000 ] - [ 0.0000000000000000, 0.0000593100000000, -0.0010902000000000 ] - [ -0.0001036600000000, -0.0000038600000000, -0.0010651400000000 ] - [ 0.0001036600000000, 0.0000038600000000, -0.0010651400000000 ] - [ 0.0000000000000000, -0.0000593100000000, -0.0010902000000000 ] - [ -0.0001036600000000, 0.0000038600000000, -0.0010651400000000 ] - [ 0.0000466200000000, 0.0000000000000000, -0.0011005400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011167100000000 ] - [ -0.0000466200000000, 0.0000000000000000, -0.0011005400000000 ] - [ 0.0000000000000000, 0.0056969200000000, 0.0066061600000000 ] - [ 0.0004363600000000, 0.0006401800000000, 0.0013858500000000 ] - [ -0.0004363600000000, 0.0006401800000000, 0.0013858500000000 ] - [ 0.0000000000000000, -0.0056969200000000, 0.0066061600000000 ] - [ 0.0004363600000000, -0.0006401800000000, 0.0013858500000000 ] - [ -0.0004363600000000, -0.0006401800000000, 0.0013858500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005700600000000 ] - [ 0.0003848700000000, 0.0000000000000000, 0.0002094700000000 ] - [ -0.0003848700000000, 0.0000000000000000, 0.0002094700000000 ] - [ 0.0000000000000000, 0.0000508800000000, -0.0001515000000000 ] - [ 0.0000037500000000, 0.0000381100000000, -0.0001308100000000 ] - [ -0.0000037500000000, 0.0000381100000000, -0.0001308100000000 ] - [ 0.0000000000000000, -0.0000508800000000, -0.0001515000000000 ] - [ 0.0000037500000000, -0.0000381100000000, -0.0001308100000000 ] - [ -0.0000037500000000, -0.0000381100000000, -0.0001308100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001153200000000 ] - [ 0.0000100600000000, 0.0000000000000000, -0.0001138900000000 ] - [ -0.0000100600000000, 0.0000000000000000, -0.0001138900000000 ] - [ 0.0157647700000000, 0.0000000000000000, 0.0227668900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0077889900000000 ] - [ -0.0157647700000000, 0.0000000000000000, 0.0227668900000000 ] - [ 0.0004513700000000, -0.0004225200000000, 0.0070806400000000 ] - [ 0.0000000000000000, -0.0002207000000000, 0.0064530000000000 ] - [ -0.0004513700000000, -0.0004225200000000, 0.0070806400000000 ] - [ 0.0004513700000000, 0.0004225200000000, 0.0070806400000000 ] - [ 0.0000000000000000, 0.0002207000000000, 0.0064530000000000 ] - [ -0.0004513700000000, 0.0004225200000000, 0.0070806400000000 ] - [ 0.0000106700000000, 0.0000000000000000, 0.0060624600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0061009600000000 ] - [ -0.0000106700000000, 0.0000000000000000, 0.0060624600000000 ] - [ 0.0000094900000000, -0.0000008400000000, 0.0060585800000000 ] - [ 0.0000000000000000, 0.0000032900000000, 0.0061001900000000 ] - [ -0.0000094900000000, -0.0000008400000000, 0.0060585800000000 ] - [ 0.0000094900000000, 0.0000008400000000, 0.0060585800000000 ] - [ 0.0000000000000000, -0.0000032900000000, 0.0061001900000000 ] - [ -0.0000094900000000, 0.0000008400000000, 0.0060585800000000 ] - [ -0.0000459700000000, 0.0000000000000000, -0.0063903800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063389500000000 ] - [ 0.0000459700000000, 0.0000000000000000, -0.0063903800000000 ] - [ -0.0000149500000000, -0.0000630400000000, -0.0062702200000000 ] - [ 0.0000000000000000, -0.0000438800000000, -0.0062448600000000 ] - [ 0.0000149500000000, -0.0000630400000000, -0.0062702200000000 ] - [ -0.0000149500000000, 0.0000630400000000, -0.0062702200000000 ] - [ 0.0000000000000000, 0.0000438800000000, -0.0062448600000000 ] - [ 0.0000149500000000, 0.0000630400000000, -0.0062702200000000 ] - [ 0.0007877400000000, 0.0000000000000000, -0.0067539100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0059736100000000 ] - [ -0.0007877400000000, 0.0000000000000000, -0.0067539100000000 ] - [ 0.0008118900000000, 0.0001050200000000, -0.0066299400000000 ] - [ 0.0000000000000000, -0.0004182600000000, -0.0055919400000000 ] - [ -0.0008118900000000, 0.0001050200000000, -0.0066299400000000 ] - [ 0.0008118900000000, -0.0001050200000000, -0.0066299400000000 ] - [ 0.0000000000000000, 0.0004182600000000, -0.0055919400000000 ] - [ -0.0008118900000000, -0.0001050200000000, -0.0066299400000000 ]- atom: 19 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0010638200000000, -0.0014540900000000 ] - [ -0.0000831900000000, 0.0003834700000000, -0.0004102000000000 ] - [ 0.0000831900000000, 0.0003834700000000, -0.0004102000000000 ] - [ 0.0000000000000000, -0.0010638200000000, -0.0014540900000000 ] - [ -0.0000831900000000, -0.0003834700000000, -0.0004102000000000 ] - [ 0.0000831900000000, -0.0003834700000000, -0.0004102000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000770900000000 ] - [ 0.0000151100000000, 0.0000000000000000, 0.0000171400000000 ] - [ -0.0000151100000000, 0.0000000000000000, 0.0000171400000000 ] - [ 0.0000000000000000, -0.0000552800000000, -0.0002662700000000 ] - [ 0.0001318400000000, -0.0000468300000000, -0.0000975300000000 ] - [ -0.0001318400000000, -0.0000468300000000, -0.0000975300000000 ] - [ 0.0000000000000000, 0.0000552800000000, -0.0002662700000000 ] - [ 0.0001318400000000, 0.0000468300000000, -0.0000975300000000 ] - [ -0.0001318400000000, 0.0000468300000000, -0.0000975300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002722300000000 ] - [ 0.0001541400000000, 0.0000000000000000, -0.0000568600000000 ] - [ -0.0001541400000000, 0.0000000000000000, -0.0000568600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0384271500000000 ] - [ -0.0011152000000000, 0.0000000000000000, 0.0030862500000000 ] - [ 0.0011152000000000, 0.0000000000000000, 0.0030862500000000 ] - [ 0.0000000000000000, 0.0002603800000000, 0.0015629800000000 ] - [ 0.0000291400000000, -0.0001235000000000, -0.0011443100000000 ] - [ -0.0000291400000000, -0.0001235000000000, -0.0011443100000000 ] - [ 0.0000000000000000, -0.0002603800000000, 0.0015629800000000 ] - [ 0.0000291400000000, 0.0001235000000000, -0.0011443100000000 ] - [ -0.0000291400000000, 0.0001235000000000, -0.0011443100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011561200000000 ] - [ 0.0000808500000000, 0.0000000000000000, -0.0012030500000000 ] - [ -0.0000808500000000, 0.0000000000000000, -0.0012030500000000 ] - [ 0.0000000000000000, 0.0000707100000000, -0.0011513100000000 ] - [ 0.0000298700000000, 0.0000162600000000, -0.0011907300000000 ] - [ -0.0000298700000000, 0.0000162600000000, -0.0011907300000000 ] - [ 0.0000000000000000, -0.0000707100000000, -0.0011513100000000 ] - [ 0.0000298700000000, -0.0000162600000000, -0.0011907300000000 ] - [ -0.0000298700000000, -0.0000162600000000, -0.0011907300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009738400000000 ] - [ 0.0000162900000000, 0.0000000000000000, 0.0010579600000000 ] - [ -0.0000162900000000, 0.0000000000000000, 0.0010579600000000 ] - [ 0.0000000000000000, 0.0000863700000000, 0.0010495400000000 ] - [ -0.0000211700000000, 0.0000348900000000, 0.0011075500000000 ] - [ 0.0000211700000000, 0.0000348900000000, 0.0011075500000000 ] - [ 0.0000000000000000, -0.0000863700000000, 0.0010495400000000 ] - [ -0.0000211700000000, -0.0000348900000000, 0.0011075500000000 ] - [ 0.0000211700000000, -0.0000348900000000, 0.0011075500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0040745100000000 ] - [ 0.0005719500000000, 0.0000000000000000, 0.0017647900000000 ] - [ -0.0005719500000000, 0.0000000000000000, 0.0017647900000000 ] - [ 0.0000000000000000, 0.0019939600000000, -0.0025812900000000 ] - [ 0.0005102400000000, -0.0003879900000000, 0.0014755500000000 ] - [ -0.0005102400000000, -0.0003879900000000, 0.0014755500000000 ] - [ 0.0000000000000000, -0.0019939600000000, -0.0025812900000000 ] - [ 0.0005102400000000, 0.0003879900000000, 0.0014755500000000 ] - [ -0.0005102400000000, 0.0003879900000000, 0.0014755500000000 ] - [ 0.0001230200000000, 0.0000433400000000, 0.0010428900000000 ] - [ 0.0000000000000000, 0.0000856800000000, 0.0010834300000000 ] - [ -0.0001230200000000, 0.0000433400000000, 0.0010428900000000 ] - [ 0.0001230200000000, -0.0000433400000000, 0.0010428900000000 ] - [ 0.0000000000000000, -0.0000856800000000, 0.0010834300000000 ] - [ -0.0001230200000000, -0.0000433400000000, 0.0010428900000000 ] - [ 0.0000718600000000, 0.0000000000000000, 0.0010948900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0011102300000000 ] - [ -0.0000718600000000, 0.0000000000000000, 0.0010948900000000 ] - [ 0.0010713500000000, -0.0004526400000000, 0.0009943000000000 ] - [ 0.0000000000000000, -0.0003474200000000, 0.0011113400000000 ] - [ -0.0010713500000000, -0.0004526400000000, 0.0009943000000000 ] - [ 0.0010713500000000, 0.0004526400000000, 0.0009943000000000 ] - [ 0.0000000000000000, 0.0003474200000000, 0.0011113400000000 ] - [ -0.0010713500000000, 0.0004526400000000, 0.0009943000000000 ] - [ 0.0006848800000000, 0.0000000000000000, 0.0011204200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0008114900000000 ] - [ -0.0006848800000000, 0.0000000000000000, 0.0011204200000000 ] - [ 0.0015849300000000, 0.0024841500000000, 0.0028035700000000 ] - [ 0.0000000000000000, 0.0010935800000000, -0.0003393900000000 ] - [ -0.0015849300000000, 0.0024841500000000, 0.0028035700000000 ] - [ 0.0015849300000000, -0.0024841500000000, 0.0028035700000000 ] - [ 0.0000000000000000, -0.0010935800000000, -0.0003393900000000 ] - [ -0.0015849300000000, -0.0024841500000000, 0.0028035700000000 ] - [ 0.0006392400000000, 0.0000000000000000, -0.0003502600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007438100000000 ] - [ -0.0006392400000000, 0.0000000000000000, -0.0003502600000000 ] - [ 0.0001152300000000, -0.0000482100000000, -0.0011742700000000 ] - [ 0.0000000000000000, 0.0000027200000000, -0.0011755800000000 ] - [ -0.0001152300000000, -0.0000482100000000, -0.0011742700000000 ] - [ 0.0001152300000000, 0.0000482100000000, -0.0011742700000000 ] - [ 0.0000000000000000, -0.0000027200000000, -0.0011755800000000 ] - [ -0.0001152300000000, 0.0000482100000000, -0.0011742700000000 ] - [ 0.0000580200000000, 0.0000000000000000, -0.0011869400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0011700500000000 ] - [ -0.0000580200000000, 0.0000000000000000, -0.0011869400000000 ] - [ 0.0000000000000000, -0.0060185200000000, -0.0067801600000000 ] - [ -0.0004486200000000, -0.0006307500000000, -0.0013763800000000 ] - [ 0.0004486200000000, -0.0006307500000000, -0.0013763800000000 ] - [ 0.0000000000000000, 0.0060185200000000, -0.0067801600000000 ] - [ -0.0004486200000000, 0.0006307500000000, -0.0013763800000000 ] - [ 0.0004486200000000, 0.0006307500000000, -0.0013763800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005571500000000 ] - [ -0.0003941900000000, 0.0000000000000000, -0.0002073700000000 ] - [ 0.0003941900000000, 0.0000000000000000, -0.0002073700000000 ] - [ 0.0000000000000000, -0.0000432800000000, 0.0001500900000000 ] - [ -0.0000162700000000, -0.0000348800000000, 0.0001273900000000 ] - [ 0.0000162700000000, -0.0000348800000000, 0.0001273900000000 ] - [ 0.0000000000000000, 0.0000432800000000, 0.0001500900000000 ] - [ -0.0000162700000000, 0.0000348800000000, 0.0001273900000000 ] - [ 0.0000162700000000, 0.0000348800000000, 0.0001273900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001120300000000 ] - [ -0.0000176500000000, 0.0000000000000000, 0.0001090700000000 ] - [ 0.0000176500000000, 0.0000000000000000, 0.0001090700000000 ] - [ -0.0153203000000000, 0.0000000000000000, -0.0102614100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0045779800000000 ] - [ 0.0153203000000000, 0.0000000000000000, -0.0102614100000000 ] - [ -0.0004372800000000, 0.0004305100000000, 0.0052970700000000 ] - [ 0.0000000000000000, 0.0002274000000000, 0.0059058100000000 ] - [ 0.0004372800000000, 0.0004305100000000, 0.0052970700000000 ] - [ -0.0004372800000000, -0.0004305100000000, 0.0052970700000000 ] - [ 0.0000000000000000, -0.0002274000000000, 0.0059058100000000 ] - [ 0.0004372800000000, -0.0004305100000000, 0.0052970700000000 ] - [ -0.0000005100000000, 0.0000000000000000, 0.0063292700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0062704300000000 ] - [ 0.0000005100000000, 0.0000000000000000, 0.0063292700000000 ] - [ 0.0000041500000000, 0.0000052100000000, 0.0063211500000000 ] - [ 0.0000000000000000, 0.0000052500000000, 0.0062605500000000 ] - [ -0.0000041500000000, 0.0000052100000000, 0.0063211500000000 ] - [ 0.0000041500000000, -0.0000052100000000, 0.0063211500000000 ] - [ 0.0000000000000000, -0.0000052500000000, 0.0062605500000000 ] - [ -0.0000041500000000, -0.0000052100000000, 0.0063211500000000 ] - [ 0.0000561700000000, 0.0000000000000000, -0.0060024700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0060285800000000 ] - [ -0.0000561700000000, 0.0000000000000000, -0.0060024700000000 ] - [ 0.0000287900000000, 0.0000684900000000, -0.0061081100000000 ] - [ 0.0000000000000000, 0.0000530700000000, -0.0061114700000000 ] - [ -0.0000287900000000, 0.0000684900000000, -0.0061081100000000 ] - [ 0.0000287900000000, -0.0000684900000000, -0.0061081100000000 ] - [ 0.0000000000000000, -0.0000530700000000, -0.0061114700000000 ] - [ -0.0000287900000000, -0.0000684900000000, -0.0061081100000000 ] - [ -0.0007825600000000, 0.0000000000000000, -0.0056280200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0063928800000000 ] - [ 0.0007825600000000, 0.0000000000000000, -0.0056280200000000 ] - [ -0.0007869900000000, -0.0000913400000000, -0.0057530300000000 ] - [ 0.0000000000000000, 0.0004227500000000, -0.0067598700000000 ] - [ 0.0007869900000000, -0.0000913400000000, -0.0057530300000000 ] - [ -0.0007869900000000, 0.0000913400000000, -0.0057530300000000 ] - [ 0.0000000000000000, -0.0004227500000000, -0.0067598700000000 ] - [ 0.0007869900000000, 0.0000913400000000, -0.0057530300000000 ]- atom: 91 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0005512700000000, 0.0000000000000000, -0.0000000300000000 ] - [ -0.0002873400000000, 0.0000000000000000, -0.0003602100000000 ] - [ -0.0002877300000000, 0.0000000000000000, 0.0003593600000000 ] - [ 0.0005342100000000, 0.0000030100000000, -0.0000026500000000 ] - [ -0.0001514300000000, -0.0001370800000000, -0.0001556700000000 ] - [ -0.0001504700000000, 0.0001428800000000, 0.0001510800000000 ] - [ 0.0005342100000000, -0.0000030100000000, -0.0000026500000000 ] - [ -0.0001514300000000, 0.0001370800000000, -0.0001556700000000 ] - [ -0.0001504700000000, -0.0001428800000000, 0.0001510800000000 ] - [ 0.0005512700000000, 0.0000000000000000, 0.0000000300000000 ] - [ -0.0002873400000000, 0.0000000000000000, 0.0003602100000000 ] - [ -0.0002877300000000, 0.0000000000000000, -0.0003593600000000 ] - [ 0.0005342100000000, 0.0000030100000000, 0.0000026500000000 ] - [ -0.0001514300000000, -0.0001370800000000, 0.0001556700000000 ] - [ -0.0001504700000000, 0.0001428800000000, -0.0001510800000000 ] - [ 0.0005342100000000, -0.0000030100000000, 0.0000026500000000 ] - [ -0.0001514300000000, 0.0001370800000000, 0.0001556700000000 ] - [ -0.0001504700000000, -0.0001428800000000, -0.0001510800000000 ] - [ 0.0001080900000000, 0.0001217100000000, -0.0012145900000000 ] - [ -0.0016182400000000, -0.0006466200000000, -0.0016298500000000 ] - [ -0.0017322800000000, 0.0007481500000000, -0.0007457100000000 ] - [ -0.0003693100000000, 0.0000000000000000, -0.0011686000000000 ] - [ -0.0005348900000000, 0.0000000000000000, -0.0015578600000000 ] - [ -0.0004113000000000, 0.0000000000000000, -0.0007832900000000 ] - [ 0.0001080900000000, -0.0001217100000000, -0.0012145900000000 ] - [ -0.0016182400000000, 0.0006466200000000, -0.0016298500000000 ] - [ -0.0017322800000000, -0.0007481500000000, -0.0007457100000000 ] - [ 0.0001206200000000, 0.0001658800000000, -0.0010948500000000 ] - [ -0.0000299100000000, 0.0000369400000000, -0.0011523800000000 ] - [ -0.0001327100000000, 0.0000671100000000, -0.0011333200000000 ] - [ 0.0000128700000000, 0.0000000000000000, -0.0011212800000000 ] - [ -0.0000953100000000, 0.0000000000000000, -0.0011554900000000 ] - [ 0.0000304500000000, 0.0000000000000000, -0.0011289400000000 ] - [ 0.0001206200000000, -0.0001658800000000, -0.0010948500000000 ] - [ -0.0000299100000000, -0.0000369400000000, -0.0011523800000000 ] - [ -0.0001327100000000, -0.0000671100000000, -0.0011333200000000 ] - [ 0.0001206200000000, 0.0001658800000000, 0.0010948500000000 ] - [ -0.0000299100000000, 0.0000369400000000, 0.0011523800000000 ] - [ -0.0001327100000000, 0.0000671100000000, 0.0011333200000000 ] - [ 0.0000128700000000, 0.0000000000000000, 0.0011212800000000 ] - [ -0.0000953100000000, 0.0000000000000000, 0.0011554900000000 ] - [ 0.0000304500000000, 0.0000000000000000, 0.0011289400000000 ] - [ 0.0001206200000000, -0.0001658800000000, 0.0010948500000000 ] - [ -0.0000299100000000, -0.0000369400000000, 0.0011523800000000 ] - [ -0.0001327100000000, -0.0000671100000000, 0.0011333200000000 ] - [ 0.0001080900000000, 0.0001217100000000, 0.0012145900000000 ] - [ -0.0016182400000000, -0.0006466200000000, 0.0016298500000000 ] - [ -0.0017322800000000, 0.0007481500000000, 0.0007457100000000 ] - [ -0.0003693100000000, 0.0000000000000000, 0.0011686000000000 ] - [ -0.0005348900000000, 0.0000000000000000, 0.0015578600000000 ] - [ -0.0004113000000000, 0.0000000000000000, 0.0007832900000000 ] - [ 0.0001080900000000, -0.0001217100000000, 0.0012145900000000 ] - [ -0.0016182400000000, 0.0006466200000000, 0.0016298500000000 ] - [ -0.0017322800000000, -0.0007481500000000, 0.0007457100000000 ] - [ 0.0001841800000000, 0.0000000000000000, 0.0010476100000000 ] - [ -0.0000797400000000, 0.0000000000000000, 0.0011207800000000 ] - [ -0.0001471400000000, 0.0000000000000000, 0.0011407400000000 ] - [ 0.0000440900000000, -0.0000011400000000, 0.0011051300000000 ] - [ -0.0000411900000000, -0.0000620700000000, 0.0011413100000000 ] - [ -0.0000593200000000, 0.0001054100000000, 0.0011782600000000 ] - [ 0.0000440900000000, 0.0000011400000000, 0.0011051300000000 ] - [ -0.0000411900000000, 0.0000620700000000, 0.0011413100000000 ] - [ -0.0000593200000000, -0.0001054100000000, 0.0011782600000000 ] - [ 0.0074516900000000, 0.0000000000000000, -0.0049905500000000 ] - [ -0.0038235600000000, 0.0000000000000000, 0.0011749500000000 ] - [ 0.0066154200000000, 0.0000000000000000, 0.0067310100000000 ] - [ -0.0000291900000000, -0.0006904100000000, 0.0005349700000000 ] - [ -0.0008650300000000, -0.0000565000000000, 0.0011668500000000 ] - [ -0.0001277000000000, 0.0008111100000000, 0.0018045000000000 ] - [ -0.0000291900000000, 0.0006904100000000, 0.0005349700000000 ] - [ -0.0008650300000000, 0.0000565000000000, 0.0011668500000000 ] - [ -0.0001277000000000, -0.0008111100000000, 0.0018045000000000 ] - [ 0.0074516900000000, 0.0000000000000000, 0.0049905500000000 ] - [ -0.0038235600000000, 0.0000000000000000, -0.0011749500000000 ] - [ 0.0066154200000000, 0.0000000000000000, -0.0067310100000000 ] - [ -0.0000291900000000, -0.0006904100000000, -0.0005349700000000 ] - [ -0.0008650300000000, -0.0000565000000000, -0.0011668500000000 ] - [ -0.0001277000000000, 0.0008111100000000, -0.0018045000000000 ] - [ -0.0000291900000000, 0.0006904100000000, -0.0005349700000000 ] - [ -0.0008650300000000, 0.0000565000000000, -0.0011668500000000 ] - [ -0.0001277000000000, -0.0008111100000000, -0.0018045000000000 ] - [ 0.0001841800000000, 0.0000000000000000, -0.0010476100000000 ] - [ -0.0000797400000000, 0.0000000000000000, -0.0011207800000000 ] - [ -0.0001471400000000, 0.0000000000000000, -0.0011407400000000 ] - [ 0.0000440900000000, -0.0000011400000000, -0.0011051300000000 ] - [ -0.0000411900000000, -0.0000620700000000, -0.0011413100000000 ] - [ -0.0000593200000000, 0.0001054100000000, -0.0011782600000000 ] - [ 0.0000440900000000, 0.0000011400000000, -0.0011051300000000 ] - [ -0.0000411900000000, 0.0000620700000000, -0.0011413100000000 ] - [ -0.0000593200000000, -0.0001054100000000, -0.0011782600000000 ] - [ -0.0479160000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0232248700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0231391600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0037747600000000, 0.0000102200000000, 0.0000000000000000 ] - [ 0.0054759200000000, 0.0005120100000000, 0.0000000000000000 ] - [ 0.0054827800000000, -0.0005249600000000, 0.0000000000000000 ] - [ 0.0037747600000000, -0.0000102200000000, 0.0000000000000000 ] - [ 0.0054759200000000, -0.0005120100000000, 0.0000000000000000 ] - [ 0.0054827800000000, 0.0005249600000000, 0.0000000000000000 ] - [ -0.0001305100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003940000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0004184700000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0001036700000000, -0.0000075300000000, 0.0000000000000000 ] - [ 0.0003218000000000, 0.0000443200000000, 0.0000000000000000 ] - [ 0.0003338200000000, -0.0000525500000000, 0.0000000000000000 ] - [ 0.0001036700000000, 0.0000075300000000, 0.0000000000000000 ] - [ 0.0003218000000000, -0.0000443200000000, 0.0000000000000000 ] - [ 0.0003338200000000, 0.0000525500000000, 0.0000000000000000 ] - [ -0.0014638300000000, 0.0027837100000000, 0.0097055200000000 ] - [ -0.0021308800000000, 0.0000033800000000, 0.0061810000000000 ] - [ -0.0014702300000000, -0.0027993000000000, 0.0026675700000000 ] - [ -0.0017424700000000, 0.0000000000000000, 0.0057315300000000 ] - [ -0.0009976900000000, 0.0000000000000000, 0.0061670800000000 ] - [ -0.0017611200000000, 0.0000000000000000, 0.0066152800000000 ] - [ -0.0014638300000000, -0.0027837100000000, 0.0097055200000000 ] - [ -0.0021308800000000, -0.0000033800000000, 0.0061810000000000 ] - [ -0.0014702300000000, 0.0027993000000000, 0.0026675700000000 ] - [ -0.0001614400000000, -0.0000238400000000, 0.0060081000000000 ] - [ -0.0000036100000000, 0.0000088100000000, 0.0061826000000000 ] - [ -0.0001692200000000, 0.0000311200000000, 0.0063717200000000 ] - [ -0.0001516900000000, 0.0000000000000000, 0.0061239100000000 ] - [ 0.0000100200000000, 0.0000000000000000, 0.0061717600000000 ] - [ -0.0001649800000000, 0.0000000000000000, 0.0062312600000000 ] - [ -0.0001614400000000, 0.0000238400000000, 0.0060081000000000 ] - [ -0.0000036100000000, -0.0000088100000000, 0.0061826000000000 ] - [ -0.0001692200000000, -0.0000311200000000, 0.0063717200000000 ] - [ -0.0001614400000000, -0.0000238400000000, -0.0060081000000000 ] - [ -0.0000036100000000, 0.0000088100000000, -0.0061826000000000 ] - [ -0.0001692200000000, 0.0000311200000000, -0.0063717200000000 ] - [ -0.0001516900000000, 0.0000000000000000, -0.0061239100000000 ] - [ 0.0000100200000000, 0.0000000000000000, -0.0061717600000000 ] - [ -0.0001649800000000, 0.0000000000000000, -0.0062312600000000 ] - [ -0.0001614400000000, 0.0000238400000000, -0.0060081000000000 ] - [ -0.0000036100000000, -0.0000088100000000, -0.0061826000000000 ] - [ -0.0001692200000000, -0.0000311200000000, -0.0063717200000000 ] - [ -0.0014638300000000, 0.0027837100000000, -0.0097055200000000 ] - [ -0.0021308800000000, 0.0000033800000000, -0.0061810000000000 ] - [ -0.0014702300000000, -0.0027993000000000, -0.0026675700000000 ] - [ -0.0017424700000000, 0.0000000000000000, -0.0057315300000000 ] - [ -0.0009976900000000, 0.0000000000000000, -0.0061670800000000 ] - [ -0.0017611200000000, 0.0000000000000000, -0.0066152800000000 ] - [ -0.0014638300000000, -0.0027837100000000, -0.0097055200000000 ] - [ -0.0021308800000000, -0.0000033800000000, -0.0061810000000000 ] - [ -0.0014702300000000, 0.0027993000000000, -0.0026675700000000 ]- atom: 91 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0004592400000000 ] - [ -0.0004223800000000, 0.0000000000000000, -0.0004914400000000 ] - [ 0.0004223800000000, 0.0000000000000000, -0.0004914400000000 ] - [ 0.0000000000000000, -0.0004223800000000, -0.0004914400000000 ] - [ -0.0002453700000000, -0.0002453700000000, -0.0002398700000000 ] - [ 0.0002453700000000, -0.0002453700000000, -0.0002398700000000 ] - [ 0.0000000000000000, 0.0004223800000000, -0.0004914400000000 ] - [ -0.0002453700000000, 0.0002453700000000, -0.0002398700000000 ] - [ 0.0002453700000000, 0.0002453700000000, -0.0002398700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004576300000000 ] - [ 0.0004199400000000, 0.0000000000000000, -0.0004906300000000 ] - [ -0.0004199400000000, 0.0000000000000000, -0.0004906300000000 ] - [ 0.0000000000000000, 0.0004199400000000, -0.0004906300000000 ] - [ 0.0002438100000000, 0.0002438100000000, -0.0002406800000000 ] - [ -0.0002438100000000, 0.0002438100000000, -0.0002406800000000 ] - [ 0.0000000000000000, -0.0004199400000000, -0.0004906300000000 ] - [ 0.0002438100000000, -0.0002438100000000, -0.0002406800000000 ] - [ -0.0002438100000000, -0.0002438100000000, -0.0002406800000000 ] - [ 0.0000000000000000, 0.0074646700000000, 0.0056832300000000 ] - [ -0.0013034500000000, 0.0001882200000000, 0.0002395700000000 ] - [ 0.0013034500000000, 0.0001882200000000, 0.0002395700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005486300000000 ] - [ -0.0003637200000000, 0.0000000000000000, -0.0009350400000000 ] - [ 0.0003637200000000, 0.0000000000000000, -0.0009350400000000 ] - [ 0.0000000000000000, -0.0074646700000000, 0.0056832300000000 ] - [ -0.0013034500000000, -0.0001882200000000, 0.0002395700000000 ] - [ 0.0013034500000000, -0.0001882200000000, 0.0002395700000000 ] - [ 0.0000000000000000, 0.0001545600000000, -0.0012395600000000 ] - [ 0.0001136100000000, 0.0000468900000000, -0.0012663900000000 ] - [ -0.0001136100000000, 0.0000468900000000, -0.0012663900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012293100000000 ] - [ -0.0000556300000000, 0.0000000000000000, -0.0012489200000000 ] - [ 0.0000556300000000, 0.0000000000000000, -0.0012489200000000 ] - [ 0.0000000000000000, -0.0001545600000000, -0.0012395600000000 ] - [ 0.0001136100000000, -0.0000468900000000, -0.0012663900000000 ] - [ -0.0001136100000000, -0.0000468900000000, -0.0012663900000000 ] - [ 0.0000000000000000, 0.0001775600000000, 0.0009447600000000 ] - [ -0.0000101300000000, 0.0000576300000000, 0.0010134800000000 ] - [ 0.0000101300000000, 0.0000576300000000, 0.0010134800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010078400000000 ] - [ -0.0000681900000000, 0.0000000000000000, 0.0010300500000000 ] - [ 0.0000681900000000, 0.0000000000000000, 0.0010300500000000 ] - [ 0.0000000000000000, -0.0001775600000000, 0.0009447600000000 ] - [ -0.0000101300000000, -0.0000576300000000, 0.0010134800000000 ] - [ 0.0000101300000000, -0.0000576300000000, 0.0010134800000000 ] - [ 0.0000000000000000, -0.0068192700000000, 0.0076946100000000 ] - [ 0.0014039100000000, -0.0000791600000000, 0.0025126800000000 ] - [ -0.0014039100000000, -0.0000791600000000, 0.0025126800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016717600000000 ] - [ 0.0002405300000000, 0.0000000000000000, 0.0013436300000000 ] - [ -0.0002405300000000, 0.0000000000000000, 0.0013436300000000 ] - [ 0.0000000000000000, 0.0068192700000000, 0.0076946100000000 ] - [ 0.0014039100000000, 0.0000791600000000, 0.0025126800000000 ] - [ -0.0014039100000000, 0.0000791600000000, 0.0025126800000000 ] - [ 0.0001775600000000, 0.0000000000000000, 0.0009447600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010078400000000 ] - [ -0.0001775600000000, 0.0000000000000000, 0.0009447600000000 ] - [ 0.0000576300000000, -0.0000101300000000, 0.0010134800000000 ] - [ 0.0000000000000000, -0.0000681900000000, 0.0010300500000000 ] - [ -0.0000576300000000, -0.0000101300000000, 0.0010134800000000 ] - [ 0.0000576300000000, 0.0000101300000000, 0.0010134800000000 ] - [ 0.0000000000000000, 0.0000681900000000, 0.0010300500000000 ] - [ -0.0000576300000000, 0.0000101300000000, 0.0010134800000000 ] - [ -0.0068192700000000, 0.0000000000000000, 0.0076946100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016717600000000 ] - [ 0.0068192700000000, 0.0000000000000000, 0.0076946100000000 ] - [ -0.0000791600000000, 0.0014039100000000, 0.0025126800000000 ] - [ 0.0000000000000000, 0.0002405300000000, 0.0013436300000000 ] - [ 0.0000791600000000, 0.0014039100000000, 0.0025126800000000 ] - [ -0.0000791600000000, -0.0014039100000000, 0.0025126800000000 ] - [ 0.0000000000000000, -0.0002405300000000, 0.0013436300000000 ] - [ 0.0000791600000000, -0.0014039100000000, 0.0025126800000000 ] - [ 0.0074646700000000, 0.0000000000000000, 0.0056832300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005486300000000 ] - [ -0.0074646700000000, 0.0000000000000000, 0.0056832300000000 ] - [ 0.0001882200000000, -0.0013034500000000, 0.0002395700000000 ] - [ 0.0000000000000000, -0.0003637200000000, -0.0009350400000000 ] - [ -0.0001882200000000, -0.0013034500000000, 0.0002395700000000 ] - [ 0.0001882200000000, 0.0013034500000000, 0.0002395700000000 ] - [ 0.0000000000000000, 0.0003637200000000, -0.0009350400000000 ] - [ -0.0001882200000000, 0.0013034500000000, 0.0002395700000000 ] - [ 0.0001545600000000, 0.0000000000000000, -0.0012395600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012293100000000 ] - [ -0.0001545600000000, 0.0000000000000000, -0.0012395600000000 ] - [ 0.0000468900000000, 0.0001136100000000, -0.0012663900000000 ] - [ 0.0000000000000000, -0.0000556300000000, -0.0012489200000000 ] - [ -0.0000468900000000, 0.0001136100000000, -0.0012663900000000 ] - [ 0.0000468900000000, -0.0001136100000000, -0.0012663900000000 ] - [ 0.0000000000000000, 0.0000556300000000, -0.0012489200000000 ] - [ -0.0000468900000000, -0.0001136100000000, -0.0012663900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0796362200000000 ] - [ -0.0000254100000000, 0.0000000000000000, -0.0031457600000000 ] - [ 0.0000254100000000, 0.0000000000000000, -0.0031457600000000 ] - [ 0.0000000000000000, -0.0000254100000000, -0.0031457600000000 ] - [ -0.0000040700000000, -0.0000040700000000, -0.0007900200000000 ] - [ 0.0000040700000000, -0.0000040700000000, -0.0007900200000000 ] - [ 0.0000000000000000, 0.0000254100000000, -0.0031457600000000 ] - [ -0.0000040700000000, 0.0000040700000000, -0.0007900200000000 ] - [ 0.0000040700000000, 0.0000040700000000, -0.0007900200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005771700000000 ] - [ -0.0000076200000000, 0.0000000000000000, 0.0003169900000000 ] - [ 0.0000076200000000, 0.0000000000000000, 0.0003169900000000 ] - [ 0.0000000000000000, -0.0000076200000000, 0.0003169900000000 ] - [ -0.0000034300000000, -0.0000034300000000, 0.0002813900000000 ] - [ 0.0000034300000000, -0.0000034300000000, 0.0002813900000000 ] - [ 0.0000000000000000, 0.0000076200000000, 0.0003169900000000 ] - [ -0.0000034300000000, 0.0000034300000000, 0.0002813900000000 ] - [ 0.0000034300000000, 0.0000034300000000, 0.0002813900000000 ] - [ 0.0040998500000000, 0.0040998500000000, 0.0096458000000000 ] - [ 0.0000000000000000, -0.0003659900000000, 0.0052906600000000 ] - [ -0.0040998500000000, 0.0040998500000000, 0.0096458000000000 ] - [ -0.0003659900000000, 0.0000000000000000, 0.0052906600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0055928100000000 ] - [ 0.0003659900000000, 0.0000000000000000, 0.0052906600000000 ] - [ 0.0040998500000000, -0.0040998500000000, 0.0096458000000000 ] - [ 0.0000000000000000, 0.0003659900000000, 0.0052906600000000 ] - [ -0.0040998500000000, -0.0040998500000000, 0.0096458000000000 ] - [ 0.0000299700000000, 0.0000299700000000, 0.0065527400000000 ] - [ 0.0000000000000000, 0.0000209100000000, 0.0063985600000000 ] - [ -0.0000299700000000, 0.0000299700000000, 0.0065527400000000 ] - [ 0.0000209100000000, 0.0000000000000000, 0.0063985600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064418400000000 ] - [ -0.0000209100000000, 0.0000000000000000, 0.0063985600000000 ] - [ 0.0000299700000000, -0.0000299700000000, 0.0065527400000000 ] - [ 0.0000000000000000, -0.0000209100000000, 0.0063985600000000 ] - [ -0.0000299700000000, -0.0000299700000000, 0.0065527400000000 ] - [ -0.0000192800000000, -0.0000192800000000, -0.0058403200000000 ] - [ 0.0000000000000000, -0.0000032700000000, -0.0059689600000000 ] - [ 0.0000192800000000, -0.0000192800000000, -0.0058403200000000 ] - [ -0.0000032700000000, 0.0000000000000000, -0.0059689600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0059049300000000 ] - [ 0.0000032700000000, 0.0000000000000000, -0.0059689600000000 ] - [ -0.0000192800000000, 0.0000192800000000, -0.0058403200000000 ] - [ 0.0000000000000000, 0.0000032700000000, -0.0059689600000000 ] - [ 0.0000192800000000, 0.0000192800000000, -0.0058403200000000 ] - [ -0.0040442500000000, -0.0040442500000000, -0.0027770900000000 ] - [ 0.0000000000000000, 0.0003792600000000, -0.0070735700000000 ] - [ 0.0040442500000000, -0.0040442500000000, -0.0027770900000000 ] - [ 0.0003792600000000, 0.0000000000000000, -0.0070735700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0067541300000000 ] - [ -0.0003792600000000, 0.0000000000000000, -0.0070735700000000 ] - [ -0.0040442500000000, 0.0040442500000000, -0.0027770900000000 ] - [ 0.0000000000000000, -0.0003792600000000, -0.0070735700000000 ] - [ 0.0040442500000000, 0.0040442500000000, -0.0027770900000000 ]- atom: 109 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0012583300000000, 0.0008864000000000, -0.0009687700000000 ] - [ 0.0012739400000000, -0.0009208500000000, 0.0010000400000000 ] - [ -0.0003575000000000, 0.0000004800000000, -0.0000008300000000 ] - [ 0.0012583300000000, -0.0008864000000000, -0.0009687700000000 ] - [ 0.0012739400000000, 0.0009208500000000, 0.0010000400000000 ] - [ -0.0003575000000000, -0.0000004800000000, -0.0000008300000000 ] - [ 0.0000423700000000, 0.0000000000000000, 0.0000179100000000 ] - [ 0.0000410600000000, 0.0000000000000000, -0.0000200600000000 ] - [ -0.0001242900000000, 0.0000000000000000, -0.0000006500000000 ] - [ 0.0000350600000000, 0.0000135300000000, -0.0000721100000000 ] - [ 0.0000337500000000, -0.0000132100000000, 0.0000717200000000 ] - [ -0.0001764600000000, 0.0000000900000000, -0.0000002900000000 ] - [ 0.0000350600000000, -0.0000135300000000, -0.0000721100000000 ] - [ 0.0000337500000000, 0.0000132100000000, 0.0000717200000000 ] - [ -0.0001764600000000, -0.0000000900000000, -0.0000002900000000 ] - [ 0.0001060600000000, 0.0000000000000000, -0.0001355100000000 ] - [ 0.0001041500000000, 0.0000000000000000, 0.0001359200000000 ] - [ -0.0002498600000000, 0.0000000000000000, -0.0000005000000000 ] - [ 0.0277083000000000, 0.0000000000000000, 0.0139773800000000 ] - [ 0.0289217100000000, 0.0000000000000000, -0.0171656400000000 ] - [ -0.0020666300000000, 0.0000000000000000, -0.0011402700000000 ] - [ 0.0003134200000000, 0.0005022400000000, -0.0006642500000000 ] - [ 0.0003065700000000, -0.0003890600000000, -0.0015865100000000 ] - [ -0.0001854800000000, 0.0000269900000000, -0.0011430600000000 ] - [ 0.0003134200000000, -0.0005022400000000, -0.0006642500000000 ] - [ 0.0003065700000000, 0.0003890600000000, -0.0015865100000000 ] - [ -0.0001854800000000, -0.0000269900000000, -0.0011430600000000 ] - [ 0.0000061100000000, 0.0000000000000000, -0.0010886200000000 ] - [ 0.0000578700000000, 0.0000000000000000, -0.0011478200000000 ] - [ -0.0000414500000000, 0.0000000000000000, -0.0011420200000000 ] - [ 0.0000010800000000, 0.0000771400000000, -0.0011048200000000 ] - [ -0.0000043500000000, 0.0000322700000000, -0.0011444200000000 ] - [ 0.0000202000000000, 0.0000261400000000, -0.0011421200000000 ] - [ 0.0000010800000000, -0.0000771400000000, -0.0011048200000000 ] - [ -0.0000043500000000, -0.0000322700000000, -0.0011444200000000 ] - [ 0.0000202000000000, -0.0000261400000000, -0.0011421200000000 ] - [ 0.0001285100000000, 0.0000000000000000, 0.0011448100000000 ] - [ 0.0001809900000000, 0.0000000000000000, 0.0010908000000000 ] - [ -0.0002195800000000, 0.0000000000000000, 0.0011419000000000 ] - [ 0.0000578300000000, 0.0000977900000000, 0.0011292900000000 ] - [ 0.0000522900000000, 0.0000115300000000, 0.0011190400000000 ] - [ -0.0000943900000000, 0.0000262500000000, 0.0011415500000000 ] - [ 0.0000578300000000, -0.0000977900000000, 0.0011292900000000 ] - [ 0.0000522900000000, -0.0000115300000000, 0.0011190400000000 ] - [ -0.0000943900000000, -0.0000262500000000, 0.0011415500000000 ] - [ 0.0003047800000000, 0.0000000000000000, 0.0003154000000000 ] - [ 0.0003576900000000, 0.0000000000000000, 0.0019318000000000 ] - [ -0.0002787900000000, 0.0000000000000000, 0.0011474200000000 ] - [ 0.0008650400000000, 0.0012810500000000, 0.0003116400000000 ] - [ 0.0008573400000000, -0.0011704000000000, 0.0019459100000000 ] - [ -0.0004284600000000, 0.0000266300000000, 0.0011457600000000 ] - [ 0.0008650400000000, -0.0012810500000000, 0.0003116400000000 ] - [ 0.0008573400000000, 0.0011704000000000, 0.0019459100000000 ] - [ -0.0004284600000000, -0.0000266300000000, 0.0011457600000000 ] - [ 0.0001100100000000, -0.0000264200000000, 0.0011175000000000 ] - [ 0.0000054700000000, 0.0000669600000000, 0.0010648400000000 ] - [ -0.0001038000000000, -0.0000617800000000, 0.0011836800000000 ] - [ 0.0001100100000000, 0.0000264200000000, 0.0011175000000000 ] - [ 0.0000054700000000, -0.0000669600000000, 0.0010648400000000 ] - [ -0.0001038000000000, 0.0000617800000000, 0.0011836800000000 ] - [ 0.0000371800000000, 0.0000000000000000, 0.0011416100000000 ] - [ 0.0000346300000000, 0.0000000000000000, 0.0010923400000000 ] - [ -0.0000176200000000, 0.0000000000000000, 0.0011903300000000 ] - [ 0.0014645800000000, -0.0000258700000000, 0.0011186100000000 ] - [ -0.0008910000000000, -0.0005157700000000, 0.0012255000000000 ] - [ -0.0010062700000000, 0.0005213700000000, 0.0010177200000000 ] - [ 0.0014645800000000, 0.0000258700000000, 0.0011186100000000 ] - [ -0.0008910000000000, 0.0005157700000000, 0.0012255000000000 ] - [ -0.0010062700000000, -0.0005213700000000, 0.0010177200000000 ] - [ 0.0004572900000000, 0.0000000000000000, 0.0011455100000000 ] - [ -0.0000305600000000, 0.0000000000000000, 0.0007252600000000 ] - [ -0.0000811000000000, 0.0000000000000000, 0.0015677400000000 ] - [ -0.0001172800000000, 0.0000568800000000, -0.0010507400000000 ] - [ -0.0005674600000000, 0.0010430800000000, -0.0007076200000000 ] - [ -0.0006825800000000, -0.0010371600000000, -0.0015456100000000 ] - [ -0.0001172800000000, -0.0000568800000000, -0.0010507400000000 ] - [ -0.0005674600000000, -0.0010430800000000, -0.0007076200000000 ] - [ -0.0006825800000000, 0.0010371600000000, -0.0015456100000000 ] - [ 0.0001049300000000, 0.0000000000000000, -0.0011406200000000 ] - [ 0.0000055300000000, 0.0000000000000000, -0.0009193600000000 ] - [ -0.0000467100000000, 0.0000000000000000, -0.0013680500000000 ] - [ 0.0001336600000000, -0.0000259200000000, -0.0011180000000000 ] - [ 0.0000037900000000, 0.0000380300000000, -0.0011280500000000 ] - [ -0.0001055100000000, -0.0000326000000000, -0.0011210300000000 ] - [ 0.0001336600000000, 0.0000259200000000, -0.0011180000000000 ] - [ 0.0000037900000000, -0.0000380300000000, -0.0011280500000000 ] - [ -0.0001055100000000, 0.0000326000000000, -0.0011210300000000 ] - [ 0.0000752900000000, 0.0000000000000000, -0.0011420500000000 ] - [ -0.0000026500000000, 0.0000000000000000, -0.0011404200000000 ] - [ -0.0000546900000000, 0.0000000000000000, -0.0011432500000000 ] - [ -0.0014659300000000, 0.0027965200000000, 0.0040764600000000 ] - [ -0.0014799300000000, -0.0027852900000000, -0.0040727100000000 ] - [ -0.0021314400000000, 0.0000032200000000, 0.0000046200000000 ] - [ -0.0014659300000000, -0.0027965200000000, 0.0040764600000000 ] - [ -0.0014799300000000, 0.0027852900000000, -0.0040727100000000 ] - [ -0.0021314400000000, -0.0000032200000000, 0.0000046200000000 ] - [ -0.0017574200000000, 0.0000000000000000, -0.0003713200000000 ] - [ -0.0017588300000000, 0.0000000000000000, 0.0003723800000000 ] - [ -0.0009932000000000, 0.0000000000000000, -0.0000006500000000 ] - [ -0.0001652900000000, -0.0000243100000000, 0.0000237700000000 ] - [ -0.0001724400000000, 0.0000287000000000, -0.0000276600000000 ] - [ 0.0000027000000000, 0.0000023400000000, -0.0000006900000000 ] - [ -0.0001652900000000, 0.0000243100000000, 0.0000237700000000 ] - [ -0.0001724400000000, -0.0000287000000000, -0.0000276600000000 ] - [ 0.0000027000000000, -0.0000023400000000, -0.0000006900000000 ] - [ -0.0001604100000000, 0.0000000000000000, 0.0000102300000000 ] - [ -0.0001635500000000, 0.0000000000000000, -0.0000147200000000 ] - [ 0.0000164900000000, 0.0000000000000000, -0.0000023200000000 ] - [ -0.0774920000000000, 0.0000000000000000, 0.0069406900000000 ] - [ 0.0105066400000000, 0.0000000000000000, 0.0045035400000000 ] - [ 0.0104318400000000, 0.0000000000000000, 0.0078639400000000 ] - [ -0.0003509700000000, 0.0000070100000000, 0.0061826600000000 ] - [ 0.0007816400000000, 0.0002377900000000, 0.0060898700000000 ] - [ 0.0007734200000000, -0.0002321300000000, 0.0062702200000000 ] - [ -0.0003509700000000, -0.0000070100000000, 0.0061826600000000 ] - [ 0.0007816400000000, -0.0002377900000000, 0.0060898700000000 ] - [ 0.0007734200000000, 0.0002321300000000, 0.0062702200000000 ] - [ 0.0000327300000000, 0.0000000000000000, 0.0061955300000000 ] - [ 0.0000519600000000, 0.0000000000000000, 0.0061600000000000 ] - [ 0.0000438900000000, 0.0000000000000000, 0.0062189000000000 ] - [ 0.0000354300000000, 0.0000019100000000, 0.0061890300000000 ] - [ 0.0000497100000000, -0.0000021000000000, 0.0060957700000000 ] - [ 0.0000446200000000, 0.0000081500000000, 0.0062737400000000 ] - [ 0.0000354300000000, -0.0000019100000000, 0.0061890300000000 ] - [ 0.0000497100000000, 0.0000021000000000, 0.0060957700000000 ] - [ 0.0000446200000000, -0.0000081500000000, 0.0062737400000000 ] - [ -0.0004298900000000, 0.0000000000000000, -0.0061950000000000 ] - [ 0.0001739500000000, 0.0000000000000000, -0.0060124300000000 ] - [ 0.0001693800000000, 0.0000000000000000, -0.0063628500000000 ] - [ -0.0000680000000000, 0.0000023900000000, -0.0061855800000000 ] - [ 0.0001260300000000, 0.0000715200000000, -0.0060767400000000 ] - [ 0.0001202900000000, -0.0000633000000000, -0.0062855700000000 ] - [ -0.0000680000000000, -0.0000023900000000, -0.0061855800000000 ] - [ 0.0001260300000000, -0.0000715200000000, -0.0060767400000000 ] - [ 0.0001202900000000, 0.0000633000000000, -0.0062855700000000 ] - [ 0.0005496200000000, 0.0000000000000000, -0.0061926100000000 ] - [ 0.0012757600000000, 0.0000000000000000, -0.0062178100000000 ] - [ 0.0012718900000000, 0.0000000000000000, -0.0061579300000000 ] - [ 0.0000876400000000, 0.0000015100000000, -0.0061896700000000 ] - [ 0.0015679700000000, 0.0006320400000000, -0.0068727200000000 ] - [ 0.0015580700000000, -0.0006284300000000, -0.0054938100000000 ] - [ 0.0000876400000000, -0.0000015100000000, -0.0061896700000000 ] - [ 0.0015679700000000, -0.0006320400000000, -0.0068727200000000 ] - [ 0.0015580700000000, 0.0006284300000000, -0.0054938100000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008150100000000, -0.0008150100000000, 0.0008168200000000 ] - [ 0.0008150100000000, -0.0008150100000000, 0.0008168200000000 ] - [ 0.0000000000000000, 0.0001341800000000, 0.0000762100000000 ] - [ -0.0008150100000000, 0.0008150100000000, 0.0008168200000000 ] - [ 0.0008150100000000, 0.0008150100000000, 0.0008168200000000 ] - [ 0.0000000000000000, -0.0001341800000000, 0.0000762100000000 ] - [ 0.0001341800000000, 0.0000000000000000, 0.0000762100000000 ] - [ -0.0001341800000000, 0.0000000000000000, 0.0000762100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001851400000000 ] - [ 0.0000130600000000, 0.0000130600000000, -0.0003275600000000 ] - [ -0.0000130600000000, 0.0000130600000000, -0.0003275600000000 ] - [ 0.0000000000000000, 0.0001177000000000, -0.0003828000000000 ] - [ 0.0000130600000000, -0.0000130600000000, -0.0003275600000000 ] - [ -0.0000130600000000, -0.0000130600000000, -0.0003275600000000 ] - [ 0.0000000000000000, -0.0001177000000000, -0.0003828000000000 ] - [ 0.0001177000000000, 0.0000000000000000, -0.0003828000000000 ] - [ -0.0001177000000000, 0.0000000000000000, -0.0003828000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004217200000000 ] - [ 0.0202818900000000, 0.0000000000000000, 0.0153368900000000 ] - [ -0.0202818900000000, 0.0000000000000000, 0.0153368900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004595300000000 ] - [ 0.0005306700000000, 0.0004419400000000, -0.0002342100000000 ] - [ -0.0005306700000000, 0.0004419400000000, -0.0002342100000000 ] - [ 0.0000000000000000, -0.0000093800000000, -0.0008676900000000 ] - [ 0.0005306700000000, -0.0004419400000000, -0.0002342100000000 ] - [ -0.0005306700000000, -0.0004419400000000, -0.0002342100000000 ] - [ 0.0000000000000000, 0.0000093800000000, -0.0008676900000000 ] - [ -0.0000242000000000, 0.0000000000000000, -0.0012499900000000 ] - [ 0.0000242000000000, 0.0000000000000000, -0.0012499900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012251600000000 ] - [ -0.0000215300000000, 0.0000024400000000, -0.0012544400000000 ] - [ 0.0000215300000000, 0.0000024400000000, -0.0012544400000000 ] - [ 0.0000000000000000, 0.0000184200000000, -0.0012204500000000 ] - [ -0.0000215300000000, -0.0000024400000000, -0.0012544400000000 ] - [ 0.0000215300000000, -0.0000024400000000, -0.0012544400000000 ] - [ 0.0000000000000000, -0.0000184200000000, -0.0012204500000000 ] - [ 0.0003405500000000, 0.0000000000000000, 0.0009191300000000 ] - [ -0.0003405500000000, 0.0000000000000000, 0.0009191300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009819300000000 ] - [ 0.0000758600000000, 0.0000276900000000, 0.0010384400000000 ] - [ -0.0000758600000000, 0.0000276900000000, 0.0010384400000000 ] - [ 0.0000000000000000, 0.0000530500000000, 0.0010698900000000 ] - [ 0.0000758600000000, -0.0000276900000000, 0.0010384400000000 ] - [ -0.0000758600000000, -0.0000276900000000, 0.0010384400000000 ] - [ 0.0000000000000000, -0.0000530500000000, 0.0010698900000000 ] - [ -0.0003583900000000, 0.0000000000000000, 0.0005599000000000 ] - [ 0.0003583900000000, 0.0000000000000000, 0.0005599000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013552900000000 ] - [ 0.0008087900000000, 0.0011653600000000, 0.0006894100000000 ] - [ -0.0008087900000000, 0.0011653600000000, 0.0006894100000000 ] - [ 0.0000000000000000, -0.0000708400000000, 0.0017285400000000 ] - [ 0.0008087900000000, -0.0011653600000000, 0.0006894100000000 ] - [ -0.0008087900000000, -0.0011653600000000, 0.0006894100000000 ] - [ 0.0000000000000000, 0.0000708400000000, 0.0017285400000000 ] - [ 0.0000000000000000, 0.0003405500000000, 0.0009191300000000 ] - [ 0.0000276900000000, 0.0000758600000000, 0.0010384400000000 ] - [ -0.0000276900000000, 0.0000758600000000, 0.0010384400000000 ] - [ 0.0000000000000000, -0.0003405500000000, 0.0009191300000000 ] - [ 0.0000276900000000, -0.0000758600000000, 0.0010384400000000 ] - [ -0.0000276900000000, -0.0000758600000000, 0.0010384400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009819300000000 ] - [ 0.0000530500000000, 0.0000000000000000, 0.0010698900000000 ] - [ -0.0000530500000000, 0.0000000000000000, 0.0010698900000000 ] - [ 0.0000000000000000, -0.0003583900000000, 0.0005599000000000 ] - [ 0.0011653600000000, 0.0008087900000000, 0.0006894100000000 ] - [ -0.0011653600000000, 0.0008087900000000, 0.0006894100000000 ] - [ 0.0000000000000000, 0.0003583900000000, 0.0005599000000000 ] - [ 0.0011653600000000, -0.0008087900000000, 0.0006894100000000 ] - [ -0.0011653600000000, -0.0008087900000000, 0.0006894100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013552900000000 ] - [ -0.0000708400000000, 0.0000000000000000, 0.0017285400000000 ] - [ 0.0000708400000000, 0.0000000000000000, 0.0017285400000000 ] - [ 0.0000000000000000, 0.0202818900000000, 0.0153368900000000 ] - [ 0.0004419400000000, 0.0005306700000000, -0.0002342100000000 ] - [ -0.0004419400000000, 0.0005306700000000, -0.0002342100000000 ] - [ 0.0000000000000000, -0.0202818900000000, 0.0153368900000000 ] - [ 0.0004419400000000, -0.0005306700000000, -0.0002342100000000 ] - [ -0.0004419400000000, -0.0005306700000000, -0.0002342100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004595300000000 ] - [ -0.0000093800000000, 0.0000000000000000, -0.0008676900000000 ] - [ 0.0000093800000000, 0.0000000000000000, -0.0008676900000000 ] - [ 0.0000000000000000, -0.0000242000000000, -0.0012499900000000 ] - [ 0.0000024400000000, -0.0000215300000000, -0.0012544400000000 ] - [ -0.0000024400000000, -0.0000215300000000, -0.0012544400000000 ] - [ 0.0000000000000000, 0.0000242000000000, -0.0012499900000000 ] - [ 0.0000024400000000, 0.0000215300000000, -0.0012544400000000 ] - [ -0.0000024400000000, 0.0000215300000000, -0.0012544400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0012251600000000 ] - [ 0.0000184200000000, 0.0000000000000000, -0.0012204500000000 ] - [ -0.0000184200000000, 0.0000000000000000, -0.0012204500000000 ] - [ 0.0035090100000000, 0.0035090100000000, 0.0034243300000000 ] - [ -0.0035090100000000, 0.0035090100000000, 0.0034243300000000 ] - [ 0.0000000000000000, -0.0004404100000000, -0.0008953400000000 ] - [ 0.0035090100000000, -0.0035090100000000, 0.0034243300000000 ] - [ -0.0035090100000000, -0.0035090100000000, 0.0034243300000000 ] - [ 0.0000000000000000, 0.0004404100000000, -0.0008953400000000 ] - [ -0.0004404100000000, 0.0000000000000000, -0.0008953400000000 ] - [ 0.0004404100000000, 0.0000000000000000, -0.0008953400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005844300000000 ] - [ -0.0001796000000000, -0.0001796000000000, 0.0003588500000000 ] - [ 0.0001796000000000, -0.0001796000000000, 0.0003588500000000 ] - [ 0.0000000000000000, -0.0000509300000000, 0.0002169600000000 ] - [ -0.0001796000000000, 0.0001796000000000, 0.0003588500000000 ] - [ 0.0001796000000000, 0.0001796000000000, 0.0003588500000000 ] - [ 0.0000000000000000, 0.0000509300000000, 0.0002169600000000 ] - [ -0.0000509300000000, 0.0000000000000000, 0.0002169600000000 ] - [ 0.0000509300000000, 0.0000000000000000, 0.0002169600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002704200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0760578500000000 ] - [ 0.0016695400000000, 0.0000000000000000, 0.0045774700000000 ] - [ -0.0016695400000000, 0.0000000000000000, 0.0045774700000000 ] - [ 0.0000000000000000, 0.0016695400000000, 0.0045774700000000 ] - [ 0.0000896400000000, 0.0000896400000000, 0.0056658000000000 ] - [ -0.0000896400000000, 0.0000896400000000, 0.0056658000000000 ] - [ 0.0000000000000000, -0.0016695400000000, 0.0045774700000000 ] - [ 0.0000896400000000, -0.0000896400000000, 0.0056658000000000 ] - [ -0.0000896400000000, -0.0000896400000000, 0.0056658000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0064082200000000 ] - [ 0.0000273400000000, 0.0000000000000000, 0.0064078200000000 ] - [ -0.0000273400000000, 0.0000000000000000, 0.0064078200000000 ] - [ 0.0000000000000000, 0.0000273400000000, 0.0064078200000000 ] - [ 0.0000868800000000, 0.0000868800000000, 0.0064945000000000 ] - [ -0.0000868800000000, 0.0000868800000000, 0.0064945000000000 ] - [ 0.0000000000000000, -0.0000273400000000, 0.0064078200000000 ] - [ 0.0000868800000000, -0.0000868800000000, 0.0064945000000000 ] - [ -0.0000868800000000, -0.0000868800000000, 0.0064945000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0048055800000000 ] - [ 0.0001731400000000, 0.0000000000000000, -0.0059578300000000 ] - [ -0.0001731400000000, 0.0000000000000000, -0.0059578300000000 ] - [ 0.0000000000000000, 0.0001731400000000, -0.0059578300000000 ] - [ 0.0001035000000000, 0.0001035000000000, -0.0060663800000000 ] - [ -0.0001035000000000, 0.0001035000000000, -0.0060663800000000 ] - [ 0.0000000000000000, -0.0001731400000000, -0.0059578300000000 ] - [ 0.0001035000000000, -0.0001035000000000, -0.0060663800000000 ] - [ -0.0001035000000000, -0.0001035000000000, -0.0060663800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0057411000000000 ] - [ -0.0000365300000000, 0.0000000000000000, -0.0062371300000000 ] - [ 0.0000365300000000, 0.0000000000000000, -0.0062371300000000 ] - [ 0.0000000000000000, -0.0000365300000000, -0.0062371300000000 ] - [ -0.0006894700000000, -0.0006894700000000, -0.0055253900000000 ] - [ 0.0006894700000000, -0.0006894700000000, -0.0055253900000000 ] - [ 0.0000000000000000, 0.0000365300000000, -0.0062371300000000 ] - [ -0.0006894700000000, 0.0006894700000000, -0.0055253900000000 ] - [ 0.0006894700000000, 0.0006894700000000, -0.0055253900000000 ]- atom: 109 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0007818800000000, 0.0007818800000000, -0.0007954900000000 ] - [ -0.0007818800000000, 0.0007818800000000, -0.0007954900000000 ] - [ 0.0000000000000000, -0.0001352100000000, -0.0000733500000000 ] - [ 0.0007818800000000, -0.0007818800000000, -0.0007954900000000 ] - [ -0.0007818800000000, -0.0007818800000000, -0.0007954900000000 ] - [ 0.0000000000000000, 0.0001352100000000, -0.0000733500000000 ] - [ -0.0001352100000000, 0.0000000000000000, -0.0000733500000000 ] - [ 0.0001352100000000, 0.0000000000000000, -0.0000733500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001834000000000 ] - [ -0.0000122700000000, -0.0000122700000000, 0.0003263300000000 ] - [ 0.0000122700000000, -0.0000122700000000, 0.0003263300000000 ] - [ 0.0000000000000000, -0.0001173100000000, 0.0003818100000000 ] - [ -0.0000122700000000, 0.0000122700000000, 0.0003263300000000 ] - [ 0.0000122700000000, 0.0000122700000000, 0.0003263300000000 ] - [ 0.0000000000000000, 0.0001173100000000, 0.0003818100000000 ] - [ -0.0001173100000000, 0.0000000000000000, 0.0003818100000000 ] - [ 0.0001173100000000, 0.0000000000000000, 0.0003818100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004203600000000 ] - [ -0.0208389800000000, 0.0000000000000000, -0.0176917000000000 ] - [ 0.0208389800000000, 0.0000000000000000, -0.0176917000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027541000000000 ] - [ -0.0005318900000000, -0.0003294700000000, -0.0020163700000000 ] - [ 0.0005318900000000, -0.0003294700000000, -0.0020163700000000 ] - [ 0.0000000000000000, 0.0000620500000000, -0.0014160700000000 ] - [ -0.0005318900000000, 0.0003294700000000, -0.0020163700000000 ] - [ 0.0005318900000000, 0.0003294700000000, -0.0020163700000000 ] - [ 0.0000000000000000, -0.0000620500000000, -0.0014160700000000 ] - [ -0.0000275900000000, 0.0000000000000000, -0.0009858400000000 ] - [ 0.0000275900000000, 0.0000000000000000, -0.0009858400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010588600000000 ] - [ 0.0000265000000000, 0.0001069700000000, -0.0009944900000000 ] - [ -0.0000265000000000, 0.0001069700000000, -0.0009944900000000 ] - [ 0.0000000000000000, 0.0000341700000000, -0.0010632900000000 ] - [ 0.0000265000000000, -0.0001069700000000, -0.0009944900000000 ] - [ -0.0000265000000000, -0.0001069700000000, -0.0009944900000000 ] - [ 0.0000000000000000, -0.0000341700000000, -0.0010632900000000 ] - [ -0.0003926900000000, 0.0000000000000000, 0.0013158500000000 ] - [ 0.0003926900000000, 0.0000000000000000, 0.0013158500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013010000000000 ] - [ -0.0000704500000000, 0.0000815500000000, 0.0012092300000000 ] - [ 0.0000704500000000, 0.0000815500000000, 0.0012092300000000 ] - [ 0.0000000000000000, -0.0000002100000000, 0.0012125000000000 ] - [ -0.0000704500000000, -0.0000815500000000, 0.0012092300000000 ] - [ 0.0000704500000000, -0.0000815500000000, 0.0012092300000000 ] - [ 0.0000000000000000, 0.0000002100000000, 0.0012125000000000 ] - [ 0.0003087500000000, 0.0000000000000000, 0.0016781100000000 ] - [ -0.0003087500000000, 0.0000000000000000, 0.0016781100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009312100000000 ] - [ -0.0008077200000000, -0.0010529600000000, 0.0015601700000000 ] - [ 0.0008077200000000, -0.0010529600000000, 0.0015601700000000 ] - [ 0.0000000000000000, 0.0001222200000000, 0.0005543300000000 ] - [ -0.0008077200000000, 0.0010529600000000, 0.0015601700000000 ] - [ 0.0008077200000000, 0.0010529600000000, 0.0015601700000000 ] - [ 0.0000000000000000, -0.0001222200000000, 0.0005543300000000 ] - [ 0.0000000000000000, -0.0003926900000000, 0.0013158500000000 ] - [ 0.0000815500000000, -0.0000704500000000, 0.0012092300000000 ] - [ -0.0000815500000000, -0.0000704500000000, 0.0012092300000000 ] - [ 0.0000000000000000, 0.0003926900000000, 0.0013158500000000 ] - [ 0.0000815500000000, 0.0000704500000000, 0.0012092300000000 ] - [ -0.0000815500000000, 0.0000704500000000, 0.0012092300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0013010000000000 ] - [ -0.0000002100000000, 0.0000000000000000, 0.0012125000000000 ] - [ 0.0000002100000000, 0.0000000000000000, 0.0012125000000000 ] - [ 0.0000000000000000, 0.0003087500000000, 0.0016781100000000 ] - [ -0.0010529600000000, -0.0008077200000000, 0.0015601700000000 ] - [ 0.0010529600000000, -0.0008077200000000, 0.0015601700000000 ] - [ 0.0000000000000000, -0.0003087500000000, 0.0016781100000000 ] - [ -0.0010529600000000, 0.0008077200000000, 0.0015601700000000 ] - [ 0.0010529600000000, 0.0008077200000000, 0.0015601700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009312100000000 ] - [ 0.0001222200000000, 0.0000000000000000, 0.0005543300000000 ] - [ -0.0001222200000000, 0.0000000000000000, 0.0005543300000000 ] - [ 0.0000000000000000, -0.0208389800000000, -0.0176917000000000 ] - [ -0.0003294700000000, -0.0005318900000000, -0.0020163700000000 ] - [ 0.0003294700000000, -0.0005318900000000, -0.0020163700000000 ] - [ 0.0000000000000000, 0.0208389800000000, -0.0176917000000000 ] - [ -0.0003294700000000, 0.0005318900000000, -0.0020163700000000 ] - [ 0.0003294700000000, 0.0005318900000000, -0.0020163700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0027541000000000 ] - [ 0.0000620500000000, 0.0000000000000000, -0.0014160700000000 ] - [ -0.0000620500000000, 0.0000000000000000, -0.0014160700000000 ] - [ 0.0000000000000000, -0.0000275900000000, -0.0009858400000000 ] - [ 0.0001069700000000, 0.0000265000000000, -0.0009944900000000 ] - [ -0.0001069700000000, 0.0000265000000000, -0.0009944900000000 ] - [ 0.0000000000000000, 0.0000275900000000, -0.0009858400000000 ] - [ 0.0001069700000000, -0.0000265000000000, -0.0009944900000000 ] - [ -0.0001069700000000, -0.0000265000000000, -0.0009944900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0010588600000000 ] - [ 0.0000341700000000, 0.0000000000000000, -0.0010632900000000 ] - [ -0.0000341700000000, 0.0000000000000000, -0.0010632900000000 ] - [ -0.0035243600000000, -0.0035243600000000, -0.0034414800000000 ] - [ 0.0035243600000000, -0.0035243600000000, -0.0034414800000000 ] - [ 0.0000000000000000, 0.0004429500000000, 0.0008920800000000 ] - [ -0.0035243600000000, 0.0035243600000000, -0.0034414800000000 ] - [ 0.0035243600000000, 0.0035243600000000, -0.0034414800000000 ] - [ 0.0000000000000000, -0.0004429500000000, 0.0008920800000000 ] - [ 0.0004429500000000, 0.0000000000000000, 0.0008920800000000 ] - [ -0.0004429500000000, 0.0000000000000000, 0.0008920800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005814200000000 ] - [ 0.0001839000000000, 0.0001839000000000, -0.0003568600000000 ] - [ -0.0001839000000000, 0.0001839000000000, -0.0003568600000000 ] - [ 0.0000000000000000, 0.0000545900000000, -0.0002153100000000 ] - [ 0.0001839000000000, -0.0001839000000000, -0.0003568600000000 ] - [ -0.0001839000000000, -0.0001839000000000, -0.0003568600000000 ] - [ 0.0000000000000000, -0.0000545900000000, -0.0002153100000000 ] - [ 0.0000545900000000, 0.0000000000000000, -0.0002153100000000 ] - [ -0.0000545900000000, 0.0000000000000000, -0.0002153100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002691000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0889515900000000 ] - [ -0.0016805800000000, 0.0000000000000000, 0.0077948900000000 ] - [ 0.0016805800000000, 0.0000000000000000, 0.0077948900000000 ] - [ 0.0000000000000000, -0.0016805800000000, 0.0077948900000000 ] - [ -0.0000818600000000, -0.0000818600000000, 0.0067034600000000 ] - [ 0.0000818600000000, -0.0000818600000000, 0.0067034600000000 ] - [ 0.0000000000000000, 0.0016805800000000, 0.0077948900000000 ] - [ -0.0000818600000000, 0.0000818600000000, 0.0067034600000000 ] - [ 0.0000818600000000, 0.0000818600000000, 0.0067034600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0059853900000000 ] - [ -0.0000215900000000, 0.0000000000000000, 0.0059725900000000 ] - [ 0.0000215900000000, 0.0000000000000000, 0.0059725900000000 ] - [ 0.0000000000000000, -0.0000215900000000, 0.0059725900000000 ] - [ -0.0000807200000000, -0.0000807200000000, 0.0058755900000000 ] - [ 0.0000807200000000, -0.0000807200000000, 0.0058755900000000 ] - [ 0.0000000000000000, 0.0000215900000000, 0.0059725900000000 ] - [ -0.0000807200000000, 0.0000807200000000, 0.0058755900000000 ] - [ 0.0000807200000000, 0.0000807200000000, 0.0058755900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0075861100000000 ] - [ -0.0001652000000000, 0.0000000000000000, -0.0064234600000000 ] - [ 0.0001652000000000, 0.0000000000000000, -0.0064234600000000 ] - [ 0.0000000000000000, -0.0001652000000000, -0.0064234600000000 ] - [ -0.0000949900000000, -0.0000949900000000, -0.0063038000000000 ] - [ 0.0000949900000000, -0.0000949900000000, -0.0063038000000000 ] - [ 0.0000000000000000, 0.0001652000000000, -0.0064234600000000 ] - [ -0.0000949900000000, 0.0000949900000000, -0.0063038000000000 ] - [ 0.0000949900000000, 0.0000949900000000, -0.0063038000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0066431400000000 ] - [ 0.0000376900000000, 0.0000000000000000, -0.0061375300000000 ] - [ -0.0000376900000000, 0.0000000000000000, -0.0061375300000000 ] - [ 0.0000000000000000, 0.0000376900000000, -0.0061375300000000 ] - [ 0.0006997700000000, 0.0006997700000000, -0.0068443200000000 ] - [ -0.0006997700000000, 0.0006997700000000, -0.0068443200000000 ] - [ 0.0000000000000000, -0.0000376900000000, -0.0061375300000000 ] - [ 0.0006997700000000, -0.0006997700000000, -0.0068443200000000 ] - [ -0.0006997700000000, -0.0006997700000000, -0.0068443200000000 ]