# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d1a240ac-5575-472e-8905-29c93d3258cb/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 NaCuO2 / C2/m (12) / materials id 4541](https://mdr.nims.go.jp/datasets/51e52134-530f-4eaa-a230-776bac80a740) ## 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: "C2/m" number: 12 Hall_symbol: "-C 2y"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 4, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 3.213706125000000, -1.370715650000000, -0.032766060000000 ] # a - [ 3.213706125000000, 1.370715650000000, -0.032766060000000 ] # b - [ -3.078086070000000, 0.000000000000000, 5.227469420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.570606090000000, 0.570606090000000, 0.228276670000000 ] mass: 15.999400 - symbol: O # 2 coordinates: [ 0.429393910000000, 0.429393910000000, 0.771723330000000 ] mass: 15.999400 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Cu # 4 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reciprocal_lattice: # without 2pi - [ 0.156523303596420, -0.364772956375015, 0.092165474672546 ] # a* - [ 0.156523303596420, 0.364772956375015, 0.092165474672546 ] # b* - [ 0.001962193001997, 0.000000000000000, 0.192452545986601 ] # c*unit_cell: lattice: - [ 6.427412250000000, 0.000000000000000, -0.065532120000000 ] # a - [ 0.000000000000000, 2.741431300000000, 0.000000000000000 ] # b - [ -3.078086070000000, 0.000000000000000, 5.227469420000000 ] # c points: - symbol: O # 1 coordinates: [ 0.070606090000000, 0.500000000000000, 0.228276670000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.929393910000000, 0.500000000000000, 0.771723330000000 ] mass: 15.999400 reduced_to: 2 - symbol: O # 3 coordinates: [ 0.570606090000000, 0.000000000000000, 0.228276670000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.429393910000000, 0.000000000000000, 0.771723330000000 ] mass: 15.999400 reduced_to: 2 - symbol: Na # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Cu # 7 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 7 - symbol: Cu # 8 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 7supercell: lattice: - [ 12.854824499999999, 0.000000000000000, -0.131064240000000 ] # a - [ 0.000000000000000, 10.965725200000000, 0.000000000000000 ] # b - [ -6.156172140000000, 0.000000000000000, 10.454938840000001 ] # c points: - symbol: O # 1 coordinates: [ 0.035303045000000, 0.125000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 2 coordinates: [ 0.535303045000000, 0.125000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 3 coordinates: [ 0.035303045000000, 0.375000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 4 coordinates: [ 0.535303045000000, 0.375000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 5 coordinates: [ 0.035303045000000, 0.625000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 6 coordinates: [ 0.535303045000000, 0.625000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 7 coordinates: [ 0.035303045000000, 0.875000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 8 coordinates: [ 0.535303045000000, 0.875000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 9 coordinates: [ 0.035303045000000, 0.125000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 10 coordinates: [ 0.535303045000000, 0.125000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 11 coordinates: [ 0.035303045000000, 0.375000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 12 coordinates: [ 0.535303045000000, 0.375000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 13 coordinates: [ 0.035303045000000, 0.625000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 14 coordinates: [ 0.535303045000000, 0.625000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 15 coordinates: [ 0.035303045000000, 0.875000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 16 coordinates: [ 0.535303045000000, 0.875000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 17 coordinates: [ 0.464696955000000, 0.125000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.964696955000000, 0.125000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 19 coordinates: [ 0.464696955000000, 0.375000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 20 coordinates: [ 0.964696955000000, 0.375000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 21 coordinates: [ 0.464696955000000, 0.625000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 22 coordinates: [ 0.964696955000000, 0.625000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 23 coordinates: [ 0.464696955000000, 0.875000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 24 coordinates: [ 0.964696955000000, 0.875000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 25 coordinates: [ 0.464696955000000, 0.125000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 26 coordinates: [ 0.964696955000000, 0.125000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 27 coordinates: [ 0.464696955000000, 0.375000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 28 coordinates: [ 0.964696955000000, 0.375000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 29 coordinates: [ 0.464696955000000, 0.625000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 30 coordinates: [ 0.964696955000000, 0.625000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 31 coordinates: [ 0.464696955000000, 0.875000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 32 coordinates: [ 0.964696955000000, 0.875000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 33 coordinates: [ 0.285303045000000, 0.000000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 34 coordinates: [ 0.785303045000000, 0.000000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 35 coordinates: [ 0.285303045000000, 0.250000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 36 coordinates: [ 0.785303045000000, 0.250000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 37 coordinates: [ 0.285303045000000, 0.500000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 38 coordinates: [ 0.785303045000000, 0.500000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 39 coordinates: [ 0.285303045000000, 0.750000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 40 coordinates: [ 0.785303045000000, 0.750000000000000, 0.114138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 41 coordinates: [ 0.285303045000000, 0.000000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 42 coordinates: [ 0.785303045000000, 0.000000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 43 coordinates: [ 0.285303045000000, 0.250000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 44 coordinates: [ 0.785303045000000, 0.250000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 45 coordinates: [ 0.285303045000000, 0.500000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 46 coordinates: [ 0.785303045000000, 0.500000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 47 coordinates: [ 0.285303045000000, 0.750000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 48 coordinates: [ 0.785303045000000, 0.750000000000000, 0.614138335000000 ] mass: 15.999400 reduced_to: 1 - symbol: O # 49 coordinates: [ 0.214696955000000, 0.000000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 50 coordinates: [ 0.714696955000000, 0.000000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 51 coordinates: [ 0.214696955000000, 0.250000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 52 coordinates: [ 0.714696955000000, 0.250000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 53 coordinates: [ 0.214696955000000, 0.500000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 54 coordinates: [ 0.714696955000000, 0.500000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 55 coordinates: [ 0.214696955000000, 0.750000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 56 coordinates: [ 0.714696955000000, 0.750000000000000, 0.385861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 57 coordinates: [ 0.214696955000000, 0.000000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 58 coordinates: [ 0.714696955000000, 0.000000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 59 coordinates: [ 0.214696955000000, 0.250000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 60 coordinates: [ 0.714696955000000, 0.250000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 61 coordinates: [ 0.214696955000000, 0.500000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 62 coordinates: [ 0.714696955000000, 0.500000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 63 coordinates: [ 0.214696955000000, 0.750000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 64 coordinates: [ 0.714696955000000, 0.750000000000000, 0.885861665000000 ] mass: 15.999400 reduced_to: 17 - symbol: Na # 65 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 70 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 71 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 72 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 73 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 74 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 75 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 76 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 77 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 78 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 79 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 80 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 81 coordinates: [ 0.250000000000000, 0.125000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 82 coordinates: [ 0.750000000000000, 0.125000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 83 coordinates: [ 0.250000000000000, 0.375000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 84 coordinates: [ 0.750000000000000, 0.375000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 85 coordinates: [ 0.250000000000000, 0.625000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 86 coordinates: [ 0.750000000000000, 0.625000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 87 coordinates: [ 0.250000000000000, 0.875000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 88 coordinates: [ 0.750000000000000, 0.875000000000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 89 coordinates: [ 0.250000000000000, 0.125000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 90 coordinates: [ 0.750000000000000, 0.125000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 91 coordinates: [ 0.250000000000000, 0.375000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 92 coordinates: [ 0.750000000000000, 0.375000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 93 coordinates: [ 0.250000000000000, 0.625000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 94 coordinates: [ 0.750000000000000, 0.625000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 95 coordinates: [ 0.250000000000000, 0.875000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 96 coordinates: [ 0.750000000000000, 0.875000000000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Cu # 97 coordinates: [ 0.250000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 98 coordinates: [ 0.750000000000000, 0.125000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 99 coordinates: [ 0.250000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 100 coordinates: [ 0.750000000000000, 0.375000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 101 coordinates: [ 0.250000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 102 coordinates: [ 0.750000000000000, 0.625000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 103 coordinates: [ 0.250000000000000, 0.875000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 104 coordinates: [ 0.750000000000000, 0.875000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 105 coordinates: [ 0.250000000000000, 0.125000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 106 coordinates: [ 0.750000000000000, 0.125000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 107 coordinates: [ 0.250000000000000, 0.375000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 108 coordinates: [ 0.750000000000000, 0.375000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 109 coordinates: [ 0.250000000000000, 0.625000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 110 coordinates: [ 0.750000000000000, 0.625000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 111 coordinates: [ 0.250000000000000, 0.875000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 112 coordinates: [ 0.750000000000000, 0.875000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 113 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 114 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 115 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 116 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 117 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 118 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 119 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 120 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 121 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 122 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 123 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 124 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 125 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 126 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 127 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97 - symbol: Cu # 128 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 63.546000 reduced_to: 97born_effective_charge:- # 1 (O) - [ -0.917103270000000, -0.000000000000000, 0.058544570000000 ] - [ -0.000000000000000, -2.558261880000000, -0.000000000000000 ] - [ 0.209473330000000, -0.000000000000000, -1.050853260000000 ]- # 2 (O) - [ -0.917103270000000, -0.000000000000000, 0.058544570000000 ] - [ -0.000000000000000, -2.558261880000000, -0.000000000000000 ] - [ 0.209473330000000, -0.000000000000000, -1.050853260000000 ]- # 3 (Na) - [ 1.060929930000000, 0.000000000000000, -0.106671150000000 ] - [ -0.000000000000000, 0.985025250000000, 0.000000000000000 ] - [ -0.130884420000000, -0.000000000000000, 1.516363170000000 ]- # 4 (Cu) - [ 0.773276620000000, 0.000000000000000, -0.010417980000000 ] - [ 0.000000000000000, 4.131498510000000, -0.000000000000000 ] - [ -0.288062240000000, 0.000000000000000, 0.585343350000000 ]dielectric_constant: - [ 3.166515200000000, 0.000000000000000, -0.119949260000000 ] - [ 0.000000000000000, 9.111562970000000, 0.000000000000000 ] - [ -0.119950510000000, 0.000000000000000, 4.893351460000000 ]displacements:- atom: 1 displacement: [ 0.0099994802766014, 0.0000000000000000, -0.0001019519389664 ] forces: - [ -0.0451337100000000, 0.0000000000000000, 0.0326778000000000 ] - [ 0.0004160900000000, 0.0000000000000000, 0.0007531200000000 ] - [ -0.0020651000000000, 0.0000417900000000, 0.0027652900000000 ] - [ 0.0002822500000000, -0.0000431100000000, 0.0007392800000000 ] - [ -0.0003228300000000, 0.0000000000000000, 0.0012384300000000 ] - [ 0.0000932300000000, 0.0000000000000000, 0.0007451000000000 ] - [ -0.0020651000000000, -0.0000417900000000, 0.0027652900000000 ] - [ 0.0002822500000000, 0.0000431100000000, 0.0007392800000000 ] - [ -0.0000703800000000, 0.0000000000000000, 0.0005957000000000 ] - [ -0.0002138900000000, 0.0000000000000000, 0.0010380100000000 ] - [ -0.0000441600000000, -0.0001545500000000, 0.0004971500000000 ] - [ -0.0002433600000000, -0.0000044300000000, 0.0010138400000000 ] - [ -0.0000248800000000, 0.0000000000000000, 0.0004786700000000 ] - [ -0.0002114500000000, 0.0000000000000000, 0.0009648000000000 ] - [ -0.0000441600000000, 0.0001545500000000, 0.0004971500000000 ] - [ -0.0002433600000000, 0.0000044300000000, 0.0010138400000000 ] - [ 0.0003855600000000, 0.0000000000000000, -0.0002256600000000 ] - [ 0.0007605600000000, 0.0000000000000000, -0.0021310300000000 ] - [ 0.0001429900000000, 0.0000666700000000, -0.0005773200000000 ] - [ 0.0002744000000000, -0.0003026300000000, -0.0011245000000000 ] - [ 0.0001115800000000, 0.0000000000000000, -0.0006562800000000 ] - [ 0.0001233300000000, 0.0000000000000000, -0.0008058800000000 ] - [ 0.0001429900000000, -0.0000666700000000, -0.0005773200000000 ] - [ 0.0002744000000000, 0.0003026300000000, -0.0011245000000000 ] - [ 0.0006945500000000, 0.0000000000000000, -0.0007536100000000 ] - [ -0.0021325700000000, 0.0000000000000000, -0.0059398600000000 ] - [ 0.0004495200000000, -0.0000678900000000, -0.0007574800000000 ] - [ -0.0061785200000000, 0.0014400100000000, -0.0016545400000000 ] - [ 0.0003270500000000, 0.0000000000000000, -0.0007622000000000 ] - [ 0.0000740200000000, 0.0000000000000000, -0.0007056300000000 ] - [ 0.0004495200000000, 0.0000678900000000, -0.0007574800000000 ] - [ -0.0061785200000000, -0.0014400100000000, -0.0016545400000000 ] - [ 0.0023187400000000, -0.0014887800000000, -0.0000370000000000 ] - [ 0.0023046400000000, 0.0020304400000000, 0.0012236800000000 ] - [ 0.0023187400000000, 0.0014887800000000, -0.0000370000000000 ] - [ 0.0023046400000000, -0.0020304400000000, 0.0012236800000000 ] - [ -0.0000824800000000, 0.0002371300000000, 0.0010436700000000 ] - [ -0.0000854800000000, -0.0003977500000000, 0.0004547500000000 ] - [ -0.0000824800000000, -0.0002371300000000, 0.0010436700000000 ] - [ -0.0000854800000000, 0.0003977500000000, 0.0004547500000000 ] - [ -0.0001389500000000, -0.0000570800000000, 0.0007646500000000 ] - [ -0.0001373100000000, 0.0001165300000000, 0.0007778300000000 ] - [ -0.0001389500000000, 0.0000570800000000, 0.0007646500000000 ] - [ -0.0001373100000000, -0.0001165300000000, 0.0007778300000000 ] - [ -0.0001088600000000, -0.0001434200000000, 0.0007396500000000 ] - [ -0.0001083900000000, 0.0000780600000000, 0.0005901500000000 ] - [ -0.0001088600000000, 0.0001434200000000, 0.0007396500000000 ] - [ -0.0001083900000000, -0.0000780600000000, 0.0005901500000000 ] - [ -0.0004420000000000, -0.0000205200000000, -0.0003583800000000 ] - [ 0.0003450500000000, 0.0000015600000000, -0.0009383900000000 ] - [ -0.0004420000000000, 0.0000205200000000, -0.0003583800000000 ] - [ 0.0003450500000000, -0.0000015600000000, -0.0009383900000000 ] - [ 0.0000173900000000, 0.0000247900000000, -0.0004938900000000 ] - [ 0.0002810600000000, -0.0000945800000000, -0.0008958400000000 ] - [ 0.0000173900000000, -0.0000247900000000, -0.0004938900000000 ] - [ 0.0002810600000000, 0.0000945800000000, -0.0008958400000000 ] - [ 0.0003708400000000, -0.0002002500000000, -0.0010565700000000 ] - [ 0.0004697000000000, 0.0009289500000000, -0.0001056400000000 ] - [ 0.0003708400000000, 0.0002002500000000, -0.0010565700000000 ] - [ 0.0004697000000000, -0.0009289500000000, -0.0001056400000000 ] - [ 0.0002559900000000, 0.0002940100000000, -0.0012043300000000 ] - [ -0.0002806900000000, -0.0004229500000000, -0.0002786300000000 ] - [ 0.0002559900000000, -0.0002940100000000, -0.0012043300000000 ] - [ -0.0002806900000000, 0.0004229500000000, -0.0002786300000000 ] - [ 0.0037685100000000, 0.0020452900000000, -0.0022635000000000 ] - [ -0.0003330800000000, 0.0000443000000000, -0.0001632700000000 ] - [ 0.0037685100000000, -0.0020452900000000, -0.0022635000000000 ] - [ -0.0003330800000000, -0.0000443000000000, -0.0001632700000000 ] - [ 0.0004389200000000, 0.0001957900000000, -0.0000720400000000 ] - [ -0.0001819700000000, -0.0000399200000000, -0.0000756700000000 ] - [ 0.0004389200000000, -0.0001957900000000, -0.0000720400000000 ] - [ -0.0001819700000000, 0.0000399200000000, -0.0000756700000000 ] - [ -0.0000462200000000, -0.0000927200000000, 0.0004154800000000 ] - [ -0.0002295100000000, -0.0000531800000000, -0.0003086200000000 ] - [ -0.0000462200000000, 0.0000927200000000, 0.0004154800000000 ] - [ -0.0002295100000000, 0.0000531800000000, -0.0003086200000000 ] - [ -0.0002409300000000, -0.0000839900000000, 0.0003302200000000 ] - [ -0.0001202400000000, 0.0000383100000000, -0.0001604600000000 ] - [ -0.0002409300000000, 0.0000839900000000, 0.0003302200000000 ] - [ -0.0001202400000000, -0.0000383100000000, -0.0001604600000000 ] - [ 0.0085929100000000, 0.0000000000000000, 0.0041024400000000 ] - [ -0.0006086500000000, 0.0000000000000000, 0.0004674300000000 ] - [ -0.0000674200000000, -0.0007484700000000, -0.0006171000000000 ] - [ -0.0003583900000000, 0.0001724600000000, 0.0003075200000000 ] - [ 0.0000483000000000, 0.0000000000000000, -0.0002523900000000 ] - [ -0.0002268600000000, 0.0000000000000000, 0.0001753300000000 ] - [ -0.0000674200000000, 0.0007484700000000, -0.0006171000000000 ] - [ -0.0003583900000000, -0.0001724600000000, 0.0003075200000000 ] - [ -0.0001885900000000, 0.0000000000000000, 0.0002423300000000 ] - [ 0.0002780100000000, 0.0000000000000000, -0.0005531800000000 ] - [ -0.0001675300000000, -0.0000165900000000, 0.0002129200000000 ] - [ 0.0005065100000000, 0.0002040100000000, -0.0001555300000000 ] - [ -0.0001655300000000, 0.0000000000000000, 0.0001869400000000 ] - [ 0.0003885000000000, 0.0000000000000000, -0.0000661800000000 ] - [ -0.0001675300000000, 0.0000165900000000, 0.0002129200000000 ] - [ 0.0005065100000000, -0.0002040100000000, -0.0001555300000000 ] - [ -0.0010329300000000, 0.0000000000000000, 0.0012439000000000 ] - [ -0.0026614800000000, 0.0000000000000000, -0.0019117600000000 ] - [ 0.0000012300000000, -0.0009538400000000, 0.0005192500000000 ] - [ 0.0002502600000000, 0.0017126700000000, -0.0004517100000000 ] - [ -0.0001146800000000, 0.0000000000000000, 0.0000102800000000 ] - [ 0.0000848800000000, 0.0000000000000000, -0.0000346900000000 ] - [ 0.0000012300000000, 0.0009538400000000, 0.0005192500000000 ] - [ 0.0002502600000000, -0.0017126700000000, -0.0004517100000000 ] - [ 0.0001516500000000, 0.0000000000000000, 0.0001062800000000 ] - [ -0.0001388500000000, 0.0000000000000000, 0.0000096200000000 ] - [ -0.0001202700000000, 0.0001288400000000, -0.0000539800000000 ] - [ -0.0000769500000000, 0.0000989500000000, 0.0000689900000000 ] - [ 0.0001150500000000, 0.0000000000000000, -0.0000303300000000 ] - [ -0.0001440400000000, 0.0000000000000000, 0.0000041800000000 ] - [ -0.0001202700000000, -0.0001288400000000, -0.0000539800000000 ] - [ -0.0000769500000000, -0.0000989500000000, 0.0000689900000000 ] - [ 0.0205451500000000, -0.0094657400000000, -0.0133629200000000 ] - [ -0.0005408200000000, -0.0000898300000000, -0.0000017400000000 ] - [ 0.0205451500000000, 0.0094657400000000, -0.0133629200000000 ] - [ -0.0005408200000000, 0.0000898300000000, -0.0000017400000000 ] - [ -0.0000660000000000, -0.0006711800000000, -0.0005101500000000 ] - [ -0.0002183400000000, 0.0000572500000000, 0.0000010200000000 ] - [ -0.0000660000000000, 0.0006711800000000, -0.0005101500000000 ] - [ -0.0002183400000000, -0.0000572500000000, 0.0000010200000000 ] - [ -0.0000992900000000, -0.0003127800000000, 0.0002960200000000 ] - [ 0.0001112300000000, 0.0000997700000000, -0.0002064100000000 ] - [ -0.0000992900000000, 0.0003127800000000, 0.0002960200000000 ] - [ 0.0001112300000000, -0.0000997700000000, -0.0002064100000000 ] - [ -0.0000871600000000, 0.0001794800000000, 0.0000800200000000 ] - [ 0.0001080900000000, -0.0000290400000000, -0.0000616300000000 ] - [ -0.0000871600000000, -0.0001794800000000, 0.0000800200000000 ] - [ 0.0001080900000000, 0.0000290400000000, -0.0000616300000000 ]- atom: 1 displacement: [ -0.0099994802766014, 0.0000000000000000, 0.0001019519389664 ] forces: - [ 0.0450064200000000, 0.0000000000000000, -0.0323172300000000 ] - [ -0.0007007300000000, 0.0000000000000000, 0.0008137900000000 ] - [ 0.0018015200000000, -0.0000879100000000, -0.0012147500000000 ] - [ -0.0005671200000000, 0.0000447900000000, 0.0008282400000000 ] - [ 0.0000419600000000, 0.0000000000000000, 0.0003221100000000 ] - [ -0.0003775800000000, 0.0000000000000000, 0.0008232200000000 ] - [ 0.0018015200000000, 0.0000879100000000, -0.0012147500000000 ] - [ -0.0005671200000000, -0.0000447900000000, 0.0008282400000000 ] - [ -0.0002163700000000, 0.0000000000000000, 0.0009731600000000 ] - [ -0.0000689400000000, 0.0000000000000000, 0.0005309000000000 ] - [ -0.0002433200000000, 0.0001526900000000, 0.0010751400000000 ] - [ -0.0000394000000000, 0.0000050200000000, 0.0005557600000000 ] - [ -0.0002619700000000, 0.0000000000000000, 0.0010908000000000 ] - [ -0.0000723800000000, 0.0000000000000000, 0.0006056600000000 ] - [ -0.0002433200000000, -0.0001526900000000, 0.0010751400000000 ] - [ -0.0000394000000000, -0.0000050200000000, 0.0005557600000000 ] - [ -0.0000979800000000, 0.0000000000000000, -0.0013429500000000 ] - [ -0.0004811700000000, 0.0000000000000000, 0.0005717000000000 ] - [ 0.0001432800000000, -0.0000661000000000, -0.0009925900000000 ] - [ 0.0000089800000000, 0.0003016300000000, -0.0004452300000000 ] - [ 0.0001747900000000, 0.0000000000000000, -0.0009137400000000 ] - [ 0.0001617800000000, 0.0000000000000000, -0.0007656900000000 ] - [ 0.0001432800000000, 0.0000661000000000, -0.0009925900000000 ] - [ 0.0000089800000000, -0.0003016300000000, -0.0004452300000000 ] - [ -0.0004127900000000, 0.0000000000000000, -0.0008118700000000 ] - [ 0.0023646100000000, 0.0000000000000000, 0.0044345100000000 ] - [ -0.0001657100000000, 0.0000690200000000, -0.0008083900000000 ] - [ 0.0064418600000000, -0.0014004900000000, 0.0000337500000000 ] - [ -0.0000422600000000, 0.0000000000000000, -0.0008039500000000 ] - [ 0.0002080200000000, 0.0000000000000000, -0.0008621400000000 ] - [ -0.0001657100000000, -0.0000690200000000, -0.0008083900000000 ] - [ 0.0064418600000000, 0.0014004900000000, 0.0000337500000000 ] - [ -0.0025823800000000, 0.0014671900000000, 0.0016018000000000 ] - [ -0.0026208800000000, -0.0020592400000000, 0.0003452600000000 ] - [ -0.0025823800000000, -0.0014671900000000, 0.0016018000000000 ] - [ -0.0026208800000000, 0.0020592400000000, 0.0003452600000000 ] - [ -0.0002059600000000, -0.0002370400000000, 0.0005279900000000 ] - [ -0.0001966300000000, 0.0004001000000000, 0.0011135300000000 ] - [ -0.0002059600000000, 0.0002370400000000, 0.0005279900000000 ] - [ -0.0001966300000000, -0.0004001000000000, 0.0011135300000000 ] - [ -0.0001459700000000, 0.0000596800000000, 0.0008034200000000 ] - [ -0.0001444200000000, -0.0001187300000000, 0.0007875800000000 ] - [ -0.0001459700000000, -0.0000596800000000, 0.0008034200000000 ] - [ -0.0001444200000000, 0.0001187300000000, 0.0007875800000000 ] - [ -0.0001768800000000, 0.0001495900000000, 0.0008294200000000 ] - [ -0.0001730300000000, -0.0000803100000000, 0.0009734800000000 ] - [ -0.0001768800000000, -0.0001495900000000, 0.0008294200000000 ] - [ -0.0001730300000000, 0.0000803100000000, 0.0009734800000000 ] - [ 0.0007214400000000, 0.0000190200000000, -0.0012130200000000 ] - [ -0.0000633200000000, -0.0000032200000000, -0.0006219000000000 ] - [ 0.0007214400000000, -0.0000190200000000, -0.0012130200000000 ] - [ -0.0000633200000000, 0.0000032200000000, -0.0006219000000000 ] - [ 0.0002673100000000, -0.0000214200000000, -0.0010814000000000 ] - [ 0.0000008200000000, 0.0000940200000000, -0.0006652700000000 ] - [ 0.0002673100000000, 0.0000214200000000, -0.0010814000000000 ] - [ 0.0000008200000000, -0.0000940200000000, -0.0006652700000000 ] - [ -0.0000892500000000, 0.0001991600000000, -0.0005158000000000 ] - [ -0.0001866400000000, -0.0009422900000000, -0.0014714100000000 ] - [ -0.0000892500000000, -0.0001991600000000, -0.0005158000000000 ] - [ -0.0001866400000000, 0.0009422900000000, -0.0014714100000000 ] - [ 0.0000255200000000, -0.0002924100000000, -0.0003679100000000 ] - [ 0.0005700800000000, 0.0004254700000000, -0.0012903200000000 ] - [ 0.0000255200000000, 0.0002924100000000, -0.0003679100000000 ] - [ 0.0005700800000000, -0.0004254700000000, -0.0012903200000000 ] - [ -0.0038246400000000, -0.0021712600000000, 0.0024019800000000 ] - [ 0.0003332500000000, -0.0000449400000000, 0.0001619500000000 ] - [ -0.0038246400000000, 0.0021712600000000, 0.0024019800000000 ] - [ 0.0003332500000000, 0.0000449400000000, 0.0001619500000000 ] - [ -0.0004439900000000, -0.0001953800000000, 0.0000765100000000 ] - [ 0.0001822500000000, 0.0000385400000000, 0.0000748800000000 ] - [ -0.0004439900000000, 0.0001953800000000, 0.0000765100000000 ] - [ 0.0001822500000000, -0.0000385400000000, 0.0000748800000000 ] - [ 0.0000502400000000, 0.0000943600000000, -0.0004203800000000 ] - [ 0.0002292800000000, 0.0000530000000000, 0.0003104400000000 ] - [ 0.0000502400000000, -0.0000943600000000, -0.0004203800000000 ] - [ 0.0002292800000000, -0.0000530000000000, 0.0003104400000000 ] - [ 0.0002457100000000, 0.0000875600000000, -0.0003357200000000 ] - [ 0.0001191900000000, -0.0000393800000000, 0.0001611200000000 ] - [ 0.0002457100000000, -0.0000875600000000, -0.0003357200000000 ] - [ 0.0001191900000000, 0.0000393800000000, 0.0001611200000000 ] - [ -0.0082307500000000, 0.0000000000000000, -0.0037769500000000 ] - [ 0.0006120800000000, 0.0000000000000000, -0.0004709300000000 ] - [ 0.0000735700000000, 0.0007477400000000, 0.0006213700000000 ] - [ 0.0003597300000000, -0.0001735600000000, -0.0003097300000000 ] - [ -0.0000460400000000, 0.0000000000000000, 0.0002558100000000 ] - [ 0.0002277500000000, 0.0000000000000000, -0.0001768500000000 ] - [ 0.0000735700000000, -0.0007477400000000, 0.0006213700000000 ] - [ 0.0003597300000000, 0.0001735600000000, -0.0003097300000000 ] - [ 0.0001910700000000, 0.0000000000000000, -0.0002427400000000 ] - [ -0.0002832800000000, 0.0000000000000000, 0.0005536400000000 ] - [ 0.0001693500000000, 0.0000166000000000, -0.0002132200000000 ] - [ -0.0005131400000000, -0.0002046500000000, 0.0001512300000000 ] - [ 0.0001670900000000, 0.0000000000000000, -0.0001877300000000 ] - [ -0.0003901000000000, 0.0000000000000000, 0.0000642600000000 ] - [ 0.0001693500000000, -0.0000166000000000, -0.0002132200000000 ] - [ -0.0005131400000000, 0.0002046500000000, 0.0001512300000000 ] - [ 0.0010191400000000, 0.0000000000000000, -0.0012293000000000 ] - [ 0.0027180500000000, 0.0000000000000000, 0.0019376500000000 ] - [ 0.0000058900000000, 0.0009494700000000, -0.0005126400000000 ] - [ -0.0002549100000000, -0.0017263300000000, 0.0004559700000000 ] - [ 0.0001177600000000, 0.0000000000000000, -0.0000122900000000 ] - [ -0.0000873500000000, 0.0000000000000000, 0.0000350100000000 ] - [ 0.0000058900000000, -0.0009494700000000, -0.0005126400000000 ] - [ -0.0002549100000000, 0.0017263300000000, 0.0004559700000000 ] - [ -0.0001524200000000, 0.0000000000000000, -0.0001125700000000 ] - [ 0.0001404700000000, 0.0000000000000000, -0.0000123600000000 ] - [ 0.0001276200000000, -0.0001321800000000, 0.0000554600000000 ] - [ 0.0000774200000000, -0.0000983400000000, -0.0000699700000000 ] - [ -0.0001170500000000, 0.0000000000000000, 0.0000308600000000 ] - [ 0.0001460300000000, 0.0000000000000000, -0.0000029100000000 ] - [ 0.0001276200000000, 0.0001321800000000, 0.0000554600000000 ] - [ 0.0000774200000000, 0.0000983400000000, -0.0000699700000000 ] - [ -0.0207382400000000, 0.0097866900000000, 0.0136980700000000 ] - [ 0.0005430100000000, 0.0000914000000000, 0.0000029300000000 ] - [ -0.0207382400000000, -0.0097866900000000, 0.0136980700000000 ] - [ 0.0005430100000000, -0.0000914000000000, 0.0000029300000000 ] - [ 0.0000636200000000, 0.0006877000000000, 0.0005133300000000 ] - [ 0.0002188100000000, -0.0000591000000000, -0.0000005700000000 ] - [ 0.0000636200000000, -0.0006877000000000, 0.0005133300000000 ] - [ 0.0002188100000000, 0.0000591000000000, -0.0000005700000000 ] - [ 0.0001010800000000, 0.0003114100000000, -0.0002998000000000 ] - [ -0.0001127400000000, -0.0001019200000000, 0.0002064800000000 ] - [ 0.0001010800000000, -0.0003114100000000, -0.0002998000000000 ] - [ -0.0001127400000000, 0.0001019200000000, 0.0002064800000000 ] - [ 0.0000879000000000, -0.0001818500000000, -0.0000788200000000 ] - [ -0.0001091000000000, 0.0000268700000000, 0.0000613500000000 ] - [ 0.0000879000000000, 0.0001818500000000, -0.0000788200000000 ] - [ -0.0001091000000000, -0.0000268700000000, 0.0000613500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005671400000000, -0.1768570700000000, 0.0035852100000000 ] - [ -0.0001415300000000, -0.0001743300000000, 0.0007845700000000 ] - [ -0.0002090500000000, 0.0113807500000000, 0.0001590700000000 ] - [ -0.0000979500000000, 0.0000378500000000, 0.0007322000000000 ] - [ -0.0001450000000000, 0.0042709200000000, 0.0007956000000000 ] - [ -0.0001413900000000, 0.0001117500000000, 0.0007838700000000 ] - [ -0.0000670700000000, 0.0112127100000000, 0.0013705400000000 ] - [ -0.0001853500000000, 0.0000383600000000, 0.0008363800000000 ] - [ -0.0001401900000000, -0.0002301800000000, 0.0007813700000000 ] - [ -0.0001433800000000, -0.0001374700000000, 0.0007854200000000 ] - [ 0.0000103500000000, -0.0000624000000000, 0.0004622500000000 ] - [ -0.0001397900000000, -0.0000069000000000, 0.0006684700000000 ] - [ -0.0001406600000000, 0.0003479900000000, 0.0007819900000000 ] - [ -0.0001433800000000, 0.0001494900000000, 0.0007867800000000 ] - [ -0.0002917800000000, -0.0000591200000000, 0.0011030100000000 ] - [ -0.0001464400000000, -0.0000042400000000, 0.0009004800000000 ] - [ 0.0001396500000000, -0.0001784500000000, -0.0007877300000000 ] - [ 0.0001488700000000, -0.0006623200000000, -0.0007940600000000 ] - [ 0.0002090300000000, 0.0000231100000000, -0.0006428400000000 ] - [ -0.0001540500000000, 0.0001981400000000, -0.0002724900000000 ] - [ 0.0001419100000000, 0.0001347000000000, -0.0007861500000000 ] - [ 0.0001424400000000, 0.0002298200000000, -0.0007838500000000 ] - [ 0.0000735900000000, 0.0000257400000000, -0.0009265800000000 ] - [ 0.0004408100000000, 0.0002019300000000, -0.0012997900000000 ] - [ 0.0001438000000000, -0.0001232900000000, -0.0007845000000000 ] - [ 0.0001383100000000, -0.0111125000000000, -0.0007554800000000 ] - [ 0.0000744400000000, -0.0000011400000000, -0.0007539600000000 ] - [ 0.0015384500000000, 0.0013227800000000, -0.0051483200000000 ] - [ 0.0001428200000000, 0.0001347800000000, -0.0007844400000000 ] - [ 0.0001453200000000, 0.0051572900000000, -0.0007994200000000 ] - [ 0.0002116600000000, -0.0000002600000000, -0.0008152100000000 ] - [ -0.0012155700000000, 0.0012537600000000, 0.0034022700000000 ] - [ -0.0021854800000000, -0.0000399100000000, 0.0012633100000000 ] - [ 0.0013457200000000, -0.0000382200000000, 0.0014052300000000 ] - [ 0.0018923200000000, -0.0000479900000000, 0.0003157300000000 ] - [ -0.0016220300000000, -0.0000511600000000, 0.0001701400000000 ] - [ 0.0002587900000000, 0.0004484500000000, 0.0007340100000000 ] - [ -0.0003815800000000, 0.0004490700000000, 0.0007097800000000 ] - [ -0.0005388800000000, 0.0004529000000000, 0.0008402700000000 ] - [ 0.0000952000000000, 0.0004537800000000, 0.0008575100000000 ] - [ -0.0002565000000000, -0.0004001100000000, 0.0010979700000000 ] - [ -0.0000807600000000, -0.0004028700000000, 0.0011218100000000 ] - [ -0.0000275400000000, -0.0004003200000000, 0.0004702100000000 ] - [ -0.0002043900000000, -0.0003991700000000, 0.0004337500000000 ] - [ -0.0002185400000000, 0.0005750000000000, 0.0009381200000000 ] - [ -0.0000050900000000, 0.0005759000000000, -0.0000294900000000 ] - [ -0.0000635800000000, 0.0005759900000000, 0.0006281700000000 ] - [ -0.0002812800000000, 0.0005767100000000, 0.0015896100000000 ] - [ 0.0000911800000000, 0.0001767900000000, -0.0037271600000000 ] - [ 0.0001442500000000, -0.0001597900000000, -0.0008561900000000 ] - [ 0.0001902500000000, 0.0001477900000000, 0.0021346000000000 ] - [ 0.0001408400000000, -0.0001573900000000, -0.0007125700000000 ] - [ 0.0001676700000000, 0.0007060100000000, -0.0005236300000000 ] - [ 0.0000492800000000, 0.0001828100000000, -0.0006537400000000 ] - [ 0.0001161300000000, 0.0007051200000000, -0.0010426900000000 ] - [ 0.0002353300000000, 0.0001846900000000, -0.0009153900000000 ] - [ -0.0000564100000000, -0.0005098500000000, -0.0010170600000000 ] - [ 0.0010743200000000, -0.0004114100000000, -0.0008470300000000 ] - [ 0.0003472100000000, -0.0005104300000000, -0.0005536400000000 ] - [ -0.0007935100000000, -0.0004154000000000, -0.0007161200000000 ] - [ 0.0004403000000000, 0.0004631400000000, -0.0006710200000000 ] - [ -0.0002852000000000, 0.0005356300000000, -0.0007029500000000 ] - [ -0.0001498300000000, 0.0004675400000000, -0.0008999900000000 ] - [ 0.0005624700000000, 0.0005395600000000, -0.0008631300000000 ] - [ 0.0029092700000000, 0.0050937000000000, -0.0031368700000000 ] - [ 0.0000718900000000, 0.0000597800000000, 0.0000746400000000 ] - [ -0.0030969300000000, 0.0052527500000000, 0.0033394400000000 ] - [ -0.0000698300000000, 0.0000604200000000, -0.0000733800000000 ] - [ 0.0002980700000000, -0.0007358500000000, -0.0003457500000000 ] - [ -0.0000457500000000, -0.0000592800000000, -0.0000406000000000 ] - [ -0.0002967400000000, -0.0007403400000000, 0.0003425800000000 ] - [ 0.0000463600000000, -0.0000598600000000, 0.0000409300000000 ] - [ 0.0003803400000000, 0.0008643400000000, -0.0005620200000000 ] - [ -0.0000472200000000, 0.0000558400000000, -0.0000391600000000 ] - [ -0.0003967700000000, 0.0008582800000000, 0.0005757900000000 ] - [ 0.0000461600000000, 0.0000563200000000, 0.0000386400000000 ] - [ -0.0008253700000000, -0.0009056000000000, 0.0007756400000000 ] - [ 0.0000233600000000, -0.0000544500000000, 0.0000207400000000 ] - [ 0.0008167000000000, -0.0009030300000000, -0.0007686700000000 ] - [ -0.0000234000000000, -0.0000549000000000, -0.0000202000000000 ] - [ -0.0000033100000000, 0.0019318900000000, -0.0000069100000000 ] - [ -0.0000030100000000, 0.0001791800000000, 0.0000016700000000 ] - [ -0.0010181000000000, -0.0009203900000000, -0.0008448900000000 ] - [ 0.0001032800000000, -0.0000479800000000, -0.0000908800000000 ] - [ -0.0000012800000000, -0.0003951100000000, -0.0000024600000000 ] - [ -0.0000010100000000, -0.0000762600000000, 0.0000007300000000 ] - [ 0.0010164300000000, -0.0009235700000000, 0.0008405500000000 ] - [ -0.0001060700000000, -0.0000494100000000, 0.0000934200000000 ] - [ -0.0000008800000000, 0.0000545500000000, 0.0000007400000000 ] - [ 0.0000100400000000, 0.0004696600000000, 0.0000026400000000 ] - [ -0.0000477800000000, 0.0000307900000000, 0.0000302700000000 ] - [ 0.0008617400000000, 0.0001028600000000, 0.0007257700000000 ] - [ -0.0000006800000000, -0.0001163900000000, 0.0000009100000000 ] - [ 0.0000043200000000, -0.0005682400000000, 0.0000012800000000 ] - [ 0.0000460200000000, 0.0000308800000000, -0.0000286800000000 ] - [ -0.0008495200000000, 0.0001036300000000, -0.0007228200000000 ] - [ 0.0000006300000000, 0.0014677900000000, -0.0000067000000000 ] - [ -0.0000089100000000, 0.0017839700000000, -0.0000086800000000 ] - [ -0.0006563000000000, -0.0002569700000000, 0.0000924500000000 ] - [ 0.0006584500000000, -0.0004222600000000, 0.0002104900000000 ] - [ -0.0000016900000000, -0.0009544100000000, -0.0000005900000000 ] - [ 0.0000016000000000, -0.0009771500000000, -0.0000003900000000 ] - [ 0.0006503500000000, -0.0002644600000000, -0.0000981000000000 ] - [ -0.0006543900000000, -0.0004341200000000, -0.0002148300000000 ] - [ 0.0000011500000000, 0.0012655800000000, 0.0000141600000000 ] - [ -0.0000006100000000, 0.0003453700000000, 0.0000024200000000 ] - [ 0.0001488800000000, -0.0004460900000000, -0.0002224400000000 ] - [ 0.0000140000000000, 0.0000905800000000, 0.0002713500000000 ] - [ -0.0000008500000000, -0.0010055500000000, -0.0000008600000000 ] - [ 0.0000007300000000, -0.0006394600000000, 0.0000015100000000 ] - [ -0.0001530700000000, -0.0004565200000000, 0.0002274200000000 ] - [ -0.0000149900000000, 0.0000925300000000, -0.0002668300000000 ] - [ -0.0101962500000000, 0.0769340100000000, 0.0499662000000000 ] - [ -0.0000366900000000, 0.0001374900000000, -0.0000283600000000 ] - [ 0.0107785500000000, 0.0800936600000000, -0.0527447400000000 ] - [ 0.0000340400000000, 0.0001388500000000, 0.0000281600000000 ] - [ -0.0001806900000000, -0.0078571500000000, 0.0006449600000000 ] - [ 0.0000027800000000, -0.0001387900000000, 0.0000038000000000 ] - [ 0.0001834900000000, -0.0078563300000000, -0.0006609600000000 ] - [ -0.0000043400000000, -0.0001398400000000, -0.0000035300000000 ] - [ -0.0001084600000000, 0.0003264000000000, 0.0001037600000000 ] - [ 0.0000597800000000, 0.0001607100000000, 0.0000246700000000 ] - [ 0.0001071600000000, 0.0003330100000000, -0.0000992500000000 ] - [ -0.0000573100000000, 0.0001618800000000, -0.0000228400000000 ] - [ -0.0000177500000000, -0.0003230100000000, -0.0000227400000000 ] - [ -0.0000137100000000, -0.0001604100000000, -0.0000041600000000 ] - [ 0.0000165000000000, -0.0003262600000000, 0.0000242300000000 ] - [ 0.0000151500000000, -0.0001623700000000, 0.0000042300000000 ]- atom: 1 displacement: [ -0.0050740022112502, 0.0000000000000000, 0.0086171051728657 ] forces: - [ 0.0491912600000000, 0.0000000000000000, -0.1602054000000000 ] - [ -0.0004527900000000, 0.0000000000000000, 0.0008040500000000 ] - [ 0.0024547400000000, 0.0004901000000000, -0.0078162600000000 ] - [ -0.0003957600000000, 0.0000664600000000, 0.0008459400000000 ] - [ 0.0003288900000000, 0.0000000000000000, -0.0008072400000000 ] - [ -0.0002947100000000, 0.0000000000000000, 0.0008596700000000 ] - [ 0.0024547400000000, -0.0004901000000000, -0.0078162600000000 ] - [ -0.0003957600000000, -0.0000664600000000, 0.0008459400000000 ] - [ -0.0003429700000000, 0.0000000000000000, 0.0009325100000000 ] - [ 0.0001148500000000, 0.0000000000000000, 0.0007462800000000 ] - [ -0.0004394400000000, 0.0003522100000000, 0.0012506400000000 ] - [ 0.0001092500000000, 0.0001000800000000, 0.0008111100000000 ] - [ -0.0004623800000000, 0.0000000000000000, 0.0012093800000000 ] - [ 0.0000490200000000, 0.0000000000000000, 0.0007864500000000 ] - [ -0.0004394400000000, -0.0003522100000000, 0.0012506400000000 ] - [ 0.0001092500000000, -0.0001000800000000, 0.0008111100000000 ] - [ 0.0005019400000000, 0.0000000000000000, -0.0006861400000000 ] - [ -0.0013212000000000, 0.0000000000000000, 0.0014282600000000 ] - [ 0.0003207400000000, 0.0000864400000000, -0.0008892400000000 ] - [ -0.0002175800000000, 0.0005946200000000, -0.0005101100000000 ] - [ 0.0002690300000000, 0.0000000000000000, -0.0009098400000000 ] - [ 0.0001298500000000, 0.0000000000000000, -0.0010298600000000 ] - [ 0.0003207400000000, -0.0000864400000000, -0.0008892400000000 ] - [ -0.0002175800000000, -0.0005946200000000, -0.0005101100000000 ] - [ -0.0001118900000000, 0.0000000000000000, -0.0006872600000000 ] - [ -0.0029622700000000, 0.0000000000000000, 0.0202993600000000 ] - [ 0.0000091300000000, 0.0000600700000000, -0.0006928100000000 ] - [ 0.0025695000000000, -0.0043130400000000, -0.0034476000000000 ] - [ 0.0000682900000000, 0.0000000000000000, -0.0006460200000000 ] - [ 0.0002381900000000, 0.0000000000000000, -0.0013856200000000 ] - [ 0.0000091300000000, -0.0000600700000000, -0.0006928100000000 ] - [ 0.0025695000000000, 0.0043130400000000, -0.0034476000000000 ] - [ -0.0010278800000000, 0.0002250500000000, 0.0003198200000000 ] - [ -0.0021061900000000, -0.0014440100000000, -0.0003274700000000 ] - [ -0.0010278800000000, -0.0002250500000000, 0.0003198200000000 ] - [ -0.0021061900000000, 0.0014440100000000, -0.0003274700000000 ] - [ -0.0004549300000000, -0.0000594200000000, 0.0005964200000000 ] - [ 0.0000488400000000, 0.0002466900000000, 0.0008918500000000 ] - [ -0.0004549300000000, 0.0000594200000000, 0.0005964200000000 ] - [ 0.0000488400000000, -0.0002466900000000, 0.0008918500000000 ] - [ -0.0001472500000000, -0.0002631900000000, 0.0009309100000000 ] - [ -0.0001588800000000, -0.0003246000000000, 0.0009262100000000 ] - [ -0.0001472500000000, 0.0002631900000000, 0.0009309100000000 ] - [ -0.0001588800000000, 0.0003246000000000, 0.0009262100000000 ] - [ -0.0003202900000000, 0.0007716200000000, 0.0013067700000000 ] - [ -0.0001917000000000, -0.0001752500000000, 0.0013736000000000 ] - [ -0.0003202900000000, -0.0007716200000000, 0.0013067700000000 ] - [ -0.0001917000000000, 0.0001752500000000, 0.0013736000000000 ] - [ 0.0008447900000000, -0.0025026000000000, 0.0026076900000000 ] - [ -0.0000967800000000, -0.0000621600000000, -0.0005681000000000 ] - [ 0.0008447900000000, 0.0025026000000000, 0.0026076900000000 ] - [ -0.0000967800000000, 0.0000621600000000, -0.0005681000000000 ] - [ 0.0004508400000000, 0.0002135400000000, -0.0017489400000000 ] - [ -0.0000280200000000, 0.0001580300000000, -0.0006476600000000 ] - [ 0.0004508400000000, -0.0002135400000000, -0.0017489400000000 ] - [ -0.0000280200000000, -0.0001580300000000, -0.0006476600000000 ] - [ -0.0002095100000000, -0.0000931400000000, -0.0005809100000000 ] - [ 0.0005702800000000, -0.0005261900000000, -0.0009635900000000 ] - [ -0.0002095100000000, 0.0000931400000000, -0.0005809100000000 ] - [ 0.0005702800000000, 0.0005261900000000, -0.0009635900000000 ] - [ -0.0002743100000000, -0.0000540400000000, -0.0006264100000000 ] - [ 0.0007898700000000, 0.0002833300000000, -0.0011075500000000 ] - [ -0.0002743100000000, 0.0000540400000000, -0.0006264100000000 ] - [ 0.0007898700000000, -0.0002833300000000, -0.0011075500000000 ] - [ -0.0039026300000000, -0.0023055000000000, 0.0045683400000000 ] - [ 0.0000626600000000, 0.0000230200000000, 0.0001038800000000 ] - [ -0.0039026300000000, 0.0023055000000000, 0.0045683400000000 ] - [ 0.0000626600000000, -0.0000230200000000, 0.0001038800000000 ] - [ -0.0006006000000000, -0.0003144800000000, 0.0006944200000000 ] - [ 0.0000573200000000, -0.0000058000000000, 0.0000605600000000 ] - [ -0.0006006000000000, 0.0003144800000000, 0.0006944200000000 ] - [ 0.0000573200000000, 0.0000058000000000, 0.0000605600000000 ] - [ 0.0002702700000000, 0.0005942600000000, -0.0005631000000000 ] - [ -0.0000779800000000, 0.0000334100000000, -0.0000725000000000 ] - [ 0.0002702700000000, -0.0005942600000000, -0.0005631000000000 ] - [ -0.0000779800000000, -0.0000334100000000, -0.0000725000000000 ] - [ 0.0008685300000000, 0.0002953700000000, -0.0008623500000000 ] - [ -0.0001243800000000, -0.0000182700000000, -0.0001087900000000 ] - [ 0.0008685300000000, -0.0002953700000000, -0.0008623500000000 ] - [ -0.0001243800000000, 0.0000182700000000, -0.0001087900000000 ] - [ -0.0017973700000000, 0.0000000000000000, 0.0011370600000000 ] - [ 0.0005973400000000, 0.0000000000000000, -0.0002083300000000 ] - [ -0.0002684300000000, -0.0008359900000000, 0.0006277300000000 ] - [ 0.0002920600000000, -0.0001745600000000, -0.0001182800000000 ] - [ 0.0001363300000000, 0.0000000000000000, 0.0005950200000000 ] - [ 0.0001432000000000, 0.0000000000000000, -0.0000368100000000 ] - [ -0.0002684300000000, 0.0008359900000000, 0.0006277300000000 ] - [ 0.0002920600000000, 0.0001745600000000, -0.0001182800000000 ] - [ 0.0002454900000000, 0.0000000000000000, -0.0003915100000000 ] - [ -0.0001672200000000, 0.0000000000000000, 0.0000476000000000 ] - [ 0.0002488100000000, -0.0000003500000000, -0.0003716500000000 ] - [ -0.0008244700000000, -0.0002194400000000, -0.0003931900000000 ] - [ 0.0002770000000000, 0.0000000000000000, -0.0003548300000000 ] - [ -0.0005803100000000, 0.0000000000000000, -0.0002568800000000 ] - [ 0.0002488100000000, 0.0000003500000000, -0.0003716500000000 ] - [ -0.0008244700000000, 0.0002194400000000, -0.0003931900000000 ] - [ 0.0003090900000000, 0.0000000000000000, -0.0001883500000000 ] - [ 0.0018579000000000, 0.0000000000000000, 0.0020199800000000 ] - [ 0.0004903400000000, 0.0000754700000000, -0.0000204100000000 ] - [ -0.0005854800000000, -0.0011859000000000, 0.0005219600000000 ] - [ 0.0002863700000000, 0.0000000000000000, 0.0000291900000000 ] - [ -0.0002506600000000, 0.0000000000000000, 0.0000265800000000 ] - [ 0.0004903400000000, -0.0000754700000000, -0.0000204100000000 ] - [ -0.0005854800000000, 0.0011859000000000, 0.0005219600000000 ] - [ -0.0001183200000000, 0.0000000000000000, -0.0015939000000000 ] - [ 0.0002305100000000, 0.0000000000000000, -0.0000227700000000 ] - [ 0.0002623400000000, -0.0015326800000000, -0.0001010600000000 ] - [ 0.0000991000000000, -0.0002472300000000, -0.0001730200000000 ] - [ -0.0002751200000000, 0.0000000000000000, 0.0001426600000000 ] - [ 0.0003073700000000, 0.0000000000000000, -0.0000652500000000 ] - [ 0.0002623400000000, 0.0015326800000000, -0.0001010600000000 ] - [ 0.0000991000000000, 0.0002472300000000, -0.0001730200000000 ] - [ -0.0214192600000000, 0.0439023000000000, 0.0721858500000000 ] - [ 0.0003264700000000, 0.0000723100000000, 0.0000146300000000 ] - [ -0.0214192600000000, -0.0439023000000000, 0.0721858500000000 ] - [ 0.0003264700000000, -0.0000723100000000, 0.0000146300000000 ] - [ -0.0003964500000000, 0.0016318300000000, 0.0019425200000000 ] - [ 0.0001524700000000, -0.0000544700000000, -0.0000289000000000 ] - [ -0.0003964500000000, -0.0016318300000000, 0.0019425200000000 ] - [ 0.0001524700000000, 0.0000544700000000, -0.0000289000000000 ] - [ 0.0002061200000000, 0.0006530900000000, -0.0004904200000000 ] - [ -0.0002687700000000, 0.0001302300000000, -0.0000676600000000 ] - [ 0.0002061200000000, -0.0006530900000000, -0.0004904200000000 ] - [ -0.0002687700000000, -0.0001302300000000, -0.0000676600000000 ] - [ 0.0001431100000000, -0.0003511900000000, -0.0000775000000000 ] - [ -0.0001829500000000, -0.0000906600000000, 0.0000005600000000 ] - [ 0.0001431100000000, 0.0003511900000000, -0.0000775000000000 ] - [ -0.0001829500000000, 0.0000906600000000, 0.0000005600000000 ]- atom: 1 displacement: [ 0.0050740022112502, 0.0000000000000000, -0.0086171051728657 ] forces: - [ -0.0492528300000000, 0.0000000000000000, 0.1654865200000000 ] - [ 0.0001660600000000, 0.0000000000000000, 0.0007648700000000 ] - [ -0.0027605500000000, -0.0004806100000000, 0.0095425700000000 ] - [ 0.0001100300000000, -0.0000667400000000, 0.0007228000000000 ] - [ -0.0006142000000000, 0.0000000000000000, 0.0023876500000000 ] - [ 0.0000101000000000, 0.0000000000000000, 0.0007092800000000 ] - [ -0.0027605500000000, 0.0004806100000000, 0.0095425700000000 ] - [ 0.0001100300000000, 0.0000667400000000, 0.0007228000000000 ] - [ 0.0000525400000000, 0.0000000000000000, 0.0006438500000000 ] - [ -0.0003957200000000, 0.0000000000000000, 0.0008246300000000 ] - [ 0.0001513500000000, -0.0003535400000000, 0.0003235000000000 ] - [ -0.0003908100000000, -0.0001030800000000, 0.0007582700000000 ] - [ 0.0001763800000000, 0.0000000000000000, 0.0003577100000000 ] - [ -0.0003317100000000, 0.0000000000000000, 0.0007832600000000 ] - [ 0.0001513500000000, 0.0003535400000000, 0.0003235000000000 ] - [ -0.0003908100000000, 0.0001030800000000, 0.0007582700000000 ] - [ -0.0002169200000000, 0.0000000000000000, -0.0008867000000000 ] - [ 0.0015919800000000, 0.0000000000000000, -0.0029784400000000 ] - [ -0.0000336400000000, -0.0000896100000000, -0.0006804700000000 ] - [ 0.0004965600000000, -0.0005930800000000, -0.0010559600000000 ] - [ 0.0000181100000000, 0.0000000000000000, -0.0006595900000000 ] - [ 0.0001517000000000, 0.0000000000000000, -0.0005381300000000 ] - [ -0.0000336400000000, 0.0000896100000000, -0.0006804700000000 ] - [ 0.0004965600000000, 0.0005930800000000, -0.0010559600000000 ] - [ 0.0003973700000000, 0.0000000000000000, -0.0008792100000000 ] - [ 0.0032619000000000, 0.0000000000000000, -0.0223147700000000 ] - [ 0.0002753600000000, -0.0000610500000000, -0.0008733200000000 ] - [ -0.0023249600000000, 0.0044535500000000, 0.0019031300000000 ] - [ 0.0002162000000000, 0.0000000000000000, -0.0009194300000000 ] - [ 0.0000474300000000, 0.0000000000000000, -0.0001930500000000 ] - [ 0.0002753600000000, 0.0000610500000000, -0.0008733200000000 ] - [ -0.0023249600000000, -0.0044535500000000, 0.0019031300000000 ] - [ 0.0007259800000000, -0.0002156100000000, 0.0012556400000000 ] - [ 0.0018137600000000, 0.0014432000000000, 0.0018848300000000 ] - [ 0.0007259800000000, 0.0002156100000000, 0.0012556400000000 ] - [ 0.0018137600000000, -0.0014432000000000, 0.0018848300000000 ] - [ 0.0001745000000000, 0.0000548500000000, 0.0009729100000000 ] - [ -0.0003367500000000, -0.0002497800000000, 0.0006724100000000 ] - [ 0.0001745000000000, -0.0000548500000000, 0.0009729100000000 ] - [ -0.0003367500000000, 0.0002497800000000, 0.0006724100000000 ] - [ -0.0001374500000000, 0.0002666800000000, 0.0006406100000000 ] - [ -0.0001247400000000, 0.0003321500000000, 0.0006491000000000 ] - [ -0.0001374500000000, -0.0002666800000000, 0.0006406100000000 ] - [ -0.0001247400000000, -0.0003321500000000, 0.0006491000000000 ] - [ 0.0000337200000000, -0.0007653600000000, 0.0002687800000000 ] - [ -0.0000914100000000, 0.0001711300000000, 0.0001849300000000 ] - [ 0.0000337200000000, 0.0007653600000000, 0.0002687800000000 ] - [ -0.0000914100000000, -0.0001711300000000, 0.0001849300000000 ] - [ -0.0005503600000000, 0.0024977800000000, -0.0041662000000000 ] - [ 0.0003783800000000, 0.0000630100000000, -0.0009958600000000 ] - [ -0.0005503600000000, -0.0024977800000000, -0.0041662000000000 ] - [ 0.0003783800000000, -0.0000630100000000, -0.0009958600000000 ] - [ -0.0001624700000000, -0.0002077200000000, 0.0001798400000000 ] - [ 0.0003094500000000, -0.0001621900000000, -0.0009157600000000 ] - [ -0.0001624700000000, 0.0002077200000000, 0.0001798400000000 ] - [ 0.0003094500000000, 0.0001621900000000, -0.0009157600000000 ] - [ 0.0004871800000000, 0.0001022900000000, -0.0009918100000000 ] - [ -0.0002717700000000, 0.0005357000000000, -0.0006067700000000 ] - [ 0.0004871800000000, -0.0001022900000000, -0.0009918100000000 ] - [ -0.0002717700000000, -0.0005357000000000, -0.0006067700000000 ] - [ 0.0005611200000000, 0.0000485200000000, -0.0009411600000000 ] - [ -0.0005085900000000, -0.0002857000000000, -0.0004596900000000 ] - [ 0.0005611200000000, -0.0000485200000000, -0.0009411600000000 ] - [ -0.0005085900000000, 0.0002857000000000, -0.0004596900000000 ] - [ 0.0036463500000000, 0.0019682000000000, -0.0042961600000000 ] - [ -0.0000607800000000, -0.0000245700000000, -0.0001023800000000 ] - [ 0.0036463500000000, -0.0019682000000000, -0.0042961600000000 ] - [ -0.0000607800000000, 0.0000245700000000, -0.0001023800000000 ] - [ 0.0006082800000000, 0.0003094500000000, -0.0006965800000000 ] - [ -0.0000571300000000, 0.0000055500000000, -0.0000604200000000 ] - [ 0.0006082800000000, -0.0003094500000000, -0.0006965800000000 ] - [ -0.0000571300000000, -0.0000055500000000, -0.0000604200000000 ] - [ -0.0002567200000000, -0.0006135800000000, 0.0005488500000000 ] - [ 0.0000744900000000, -0.0000348400000000, 0.0000694300000000 ] - [ -0.0002567200000000, 0.0006135800000000, 0.0005488500000000 ] - [ 0.0000744900000000, 0.0000348400000000, 0.0000694300000000 ] - [ -0.0008720700000000, -0.0002916400000000, 0.0008656300000000 ] - [ 0.0001218000000000, 0.0000182800000000, 0.0001068200000000 ] - [ -0.0008720700000000, 0.0002916400000000, 0.0008656300000000 ] - [ 0.0001218000000000, -0.0000182800000000, 0.0001068200000000 ] - [ 0.0017721500000000, 0.0000000000000000, -0.0011441000000000 ] - [ -0.0005938000000000, 0.0000000000000000, 0.0002096100000000 ] - [ 0.0002603400000000, 0.0008460100000000, -0.0006227400000000 ] - [ -0.0002898800000000, 0.0001746000000000, 0.0001194100000000 ] - [ -0.0001444300000000, 0.0000000000000000, -0.0005948300000000 ] - [ -0.0001418100000000, 0.0000000000000000, 0.0000369100000000 ] - [ 0.0002603400000000, -0.0008460100000000, -0.0006227400000000 ] - [ -0.0002898800000000, -0.0001746000000000, 0.0001194100000000 ] - [ -0.0002412600000000, 0.0000000000000000, 0.0003865100000000 ] - [ 0.0001482400000000, 0.0000000000000000, -0.0000660900000000 ] - [ -0.0002463600000000, 0.0000017700000000, 0.0003669900000000 ] - [ 0.0008244600000000, 0.0002274200000000, 0.0003915800000000 ] - [ -0.0002744200000000, 0.0000000000000000, 0.0003509200000000 ] - [ 0.0005857700000000, 0.0000000000000000, 0.0002604000000000 ] - [ -0.0002463600000000, -0.0000017700000000, 0.0003669900000000 ] - [ 0.0008244600000000, -0.0002274200000000, 0.0003915800000000 ] - [ -0.0002885600000000, 0.0000000000000000, 0.0001873800000000 ] - [ -0.0018680000000000, 0.0000000000000000, -0.0020032500000000 ] - [ -0.0004923900000000, -0.0000588000000000, 0.0000192200000000 ] - [ 0.0005865900000000, 0.0011963600000000, -0.0005161600000000 ] - [ -0.0002885200000000, 0.0000000000000000, -0.0000304400000000 ] - [ 0.0002528100000000, 0.0000000000000000, -0.0000265200000000 ] - [ -0.0004923900000000, 0.0000588000000000, 0.0000192200000000 ] - [ 0.0005865900000000, -0.0011963600000000, -0.0005161600000000 ] - [ 0.0001171600000000, 0.0000000000000000, 0.0015873200000000 ] - [ -0.0002281800000000, 0.0000000000000000, 0.0000166300000000 ] - [ -0.0002611400000000, 0.0015303400000000, 0.0001000500000000 ] - [ -0.0000971500000000, 0.0002541900000000, 0.0001727700000000 ] - [ 0.0002755000000000, 0.0000000000000000, -0.0001427500000000 ] - [ -0.0003053100000000, 0.0000000000000000, 0.0000680100000000 ] - [ -0.0002611400000000, -0.0015303400000000, 0.0001000500000000 ] - [ -0.0000971500000000, -0.0002541900000000, 0.0001727700000000 ] - [ 0.0216417500000000, -0.0459323500000000, -0.0742771800000000 ] - [ -0.0003252900000000, -0.0000733000000000, -0.0000142700000000 ] - [ 0.0216417500000000, 0.0459323500000000, -0.0742771800000000 ] - [ -0.0003252900000000, 0.0000733000000000, -0.0000142700000000 ] - [ 0.0003932900000000, -0.0016318600000000, -0.0019472000000000 ] - [ -0.0001516800000000, 0.0000550100000000, 0.0000284400000000 ] - [ 0.0003932900000000, 0.0016318600000000, -0.0019472000000000 ] - [ -0.0001516800000000, -0.0000550100000000, 0.0000284400000000 ] - [ -0.0002037000000000, -0.0006535500000000, 0.0004842800000000 ] - [ 0.0002661400000000, -0.0001325700000000, 0.0000682200000000 ] - [ -0.0002037000000000, 0.0006535500000000, 0.0004842800000000 ] - [ 0.0002661400000000, 0.0001325700000000, 0.0000682200000000 ] - [ -0.0001415700000000, 0.0003513000000000, 0.0000776400000000 ] - [ 0.0001806300000000, 0.0000928700000000, -0.0000006100000000 ] - [ -0.0001415700000000, -0.0003513000000000, 0.0000776400000000 ] - [ 0.0001806300000000, -0.0000928700000000, -0.0000006100000000 ]- atom: 65 displacement: [ 0.0099994802766014, 0.0000000000000000, -0.0001019519389664 ] forces: - [ 0.0036913300000000, 0.0030968600000000, -0.0014774900000000 ] - [ -0.0004752400000000, 0.0000701200000000, 0.0006600400000000 ] - [ 0.0002953600000000, -0.0003023200000000, 0.0003342000000000 ] - [ -0.0003238700000000, 0.0000468300000000, 0.0007434700000000 ] - [ 0.0002953600000000, 0.0003023200000000, 0.0003342000000000 ] - [ -0.0003238700000000, -0.0000468300000000, 0.0007434700000000 ] - [ 0.0036913300000000, -0.0030968600000000, -0.0014774900000000 ] - [ -0.0004752400000000, -0.0000701200000000, 0.0006600400000000 ] - [ -0.0001916300000000, 0.0003928800000000, 0.0010666300000000 ] - [ -0.0003702900000000, -0.0000460000000000, 0.0005633200000000 ] - [ -0.0003788700000000, 0.0008289400000000, 0.0016651200000000 ] - [ -0.0002628200000000, -0.0000235500000000, 0.0005735000000000 ] - [ -0.0003788700000000, -0.0008289400000000, 0.0016651200000000 ] - [ -0.0002628200000000, 0.0000235500000000, 0.0005735000000000 ] - [ -0.0001916300000000, -0.0003928800000000, 0.0010666300000000 ] - [ -0.0003702900000000, 0.0000460000000000, 0.0005633200000000 ] - [ -0.0001906700000000, -0.0000697200000000, -0.0009110500000000 ] - [ 0.0039034700000000, -0.0029729900000000, -0.0029096700000000 ] - [ -0.0000396100000000, -0.0000458000000000, -0.0008263800000000 ] - [ 0.0005791500000000, 0.0003001800000000, -0.0012356200000000 ] - [ -0.0000396100000000, 0.0000458000000000, -0.0008263800000000 ] - [ 0.0005791500000000, -0.0003001800000000, -0.0012356200000000 ] - [ -0.0001906700000000, 0.0000697200000000, -0.0009110500000000 ] - [ 0.0039034700000000, 0.0029729900000000, -0.0029096700000000 ] - [ -0.0000863700000000, 0.0000464600000000, -0.0010066200000000 ] - [ 0.0000923600000000, -0.0003967900000000, -0.0004997500000000 ] - [ 0.0000218700000000, 0.0000243400000000, -0.0009966900000000 ] - [ -0.0000968000000000, -0.0008299000000000, 0.0000941200000000 ] - [ 0.0000218700000000, -0.0000243400000000, -0.0009966900000000 ] - [ -0.0000968000000000, 0.0008299000000000, 0.0000941200000000 ] - [ -0.0000863700000000, -0.0000464600000000, -0.0010066200000000 ] - [ 0.0000923600000000, 0.0003967900000000, -0.0004997500000000 ] - [ -0.0007570000000000, -0.0000000000000000, 0.0011205100000000 ] - [ 0.0080692000000000, -0.0000000000000000, 0.0034867900000000 ] - [ -0.0005036300000000, -0.0001072900000000, 0.0009127200000000 ] - [ -0.0002114700000000, 0.0010050200000000, 0.0004302200000000 ] - [ -0.0003703900000000, -0.0000000000000000, 0.0008164900000000 ] - [ -0.0000917100000000, -0.0000000000000000, 0.0009711900000000 ] - [ -0.0005036300000000, 0.0001072900000000, 0.0009127200000000 ] - [ -0.0002114700000000, -0.0010050200000000, 0.0004302200000000 ] - [ 0.0001431500000000, -0.0000000000000000, 0.0007711000000000 ] - [ -0.0003321600000000, -0.0000000000000000, 0.0009568100000000 ] - [ 0.0003617700000000, -0.0008481500000000, 0.0001286900000000 ] - [ -0.0003105200000000, 0.0000471300000000, 0.0009749500000000 ] - [ 0.0002442400000000, -0.0000000000000000, 0.0003368700000000 ] - [ -0.0003079600000000, -0.0000000000000000, 0.0010078000000000 ] - [ 0.0003617700000000, 0.0008481500000000, 0.0001286900000000 ] - [ -0.0003105200000000, -0.0000471300000000, 0.0009749500000000 ] - [ 0.0087335700000000, -0.0000000000000000, 0.0022394700000000 ] - [ -0.0004683100000000, -0.0000000000000000, -0.0004497500000000 ] - [ 0.0000757300000000, -0.0010092100000000, -0.0011394700000000 ] - [ -0.0002195200000000, 0.0001053100000000, -0.0006560300000000 ] - [ 0.0001932700000000, -0.0000000000000000, -0.0005964700000000 ] - [ -0.0000876600000000, -0.0000000000000000, -0.0007499200000000 ] - [ 0.0000757300000000, 0.0010092100000000, -0.0011394700000000 ] - [ -0.0002195200000000, -0.0001053100000000, -0.0006560300000000 ] - [ -0.0000488100000000, -0.0000000000000000, -0.0006099200000000 ] - [ 0.0004295900000000, -0.0000000000000000, -0.0008018100000000 ] - [ -0.0000262100000000, -0.0000489500000000, -0.0005925100000000 ] - [ 0.0006473000000000, 0.0008452400000000, -0.0014380000000000 ] - [ -0.0000233100000000, -0.0000000000000000, -0.0005577900000000 ] - [ 0.0005270900000000, -0.0000000000000000, -0.0012320600000000 ] - [ -0.0000262100000000, 0.0000489500000000, -0.0005925100000000 ] - [ 0.0006473000000000, -0.0008452400000000, -0.0014380000000000 ] - [ -0.0388799200000000, -0.0000000000000000, 0.0056961800000000 ] - [ 0.0002551300000000, -0.0000000000000000, 0.0000081200000000 ] - [ -0.0031828000000000, -0.0000260600000000, -0.0000916500000000 ] - [ 0.0002062100000000, 0.0000004600000000, 0.0000053000000000 ] - [ -0.0008024800000000, -0.0000000000000000, 0.0002078800000000 ] - [ 0.0001669100000000, -0.0000000000000000, 0.0000074300000000 ] - [ -0.0031828000000000, 0.0000260600000000, -0.0000916500000000 ] - [ 0.0002062100000000, -0.0000004600000000, 0.0000053000000000 ] - [ 0.0004370800000000, -0.0000000000000000, -0.0006663600000000 ] - [ 0.0003230500000000, -0.0000000000000000, 0.0004814600000000 ] - [ 0.0004146100000000, 0.0000003900000000, -0.0006151500000000 ] - [ 0.0003164400000000, -0.0000001500000000, 0.0004040300000000 ] - [ 0.0004509700000000, -0.0000000000000000, -0.0005842600000000 ] - [ 0.0002507300000000, -0.0000000000000000, 0.0003106200000000 ] - [ 0.0004146100000000, -0.0000003900000000, -0.0006151500000000 ] - [ 0.0003164400000000, 0.0000001500000000, 0.0004040300000000 ] - [ 0.0026618500000000, 0.0012321000000000, 0.0000156200000000 ] - [ 0.0026247500000000, -0.0012097100000000, 0.0000125000000000 ] - [ 0.0003526500000000, 0.0001572200000000, -0.0000100700000000 ] - [ 0.0003531000000000, -0.0001555600000000, -0.0000100000000000 ] - [ 0.0003526500000000, -0.0001572200000000, -0.0000100700000000 ] - [ 0.0003531000000000, 0.0001555600000000, -0.0000100000000000 ] - [ 0.0026618500000000, -0.0012321000000000, 0.0000156200000000 ] - [ 0.0026247500000000, 0.0012097100000000, 0.0000125000000000 ] - [ -0.0003619700000000, -0.0000094300000000, 0.0000158000000000 ] - [ -0.0003609900000000, 0.0000086300000000, 0.0000157600000000 ] - [ -0.0003477500000000, 0.0000308100000000, 0.0000054500000000 ] - [ -0.0003460000000000, -0.0000300000000000, 0.0000052800000000 ] - [ -0.0003477500000000, -0.0000308100000000, 0.0000054500000000 ] - [ -0.0003460000000000, 0.0000300000000000, 0.0000052800000000 ] - [ -0.0003619700000000, 0.0000094300000000, 0.0000158000000000 ] - [ -0.0003609900000000, -0.0000086300000000, 0.0000157600000000 ] - [ 0.0003174100000000, 0.0001086700000000, -0.0001479300000000 ] - [ -0.0000691100000000, -0.0019701200000000, 0.0020390000000000 ] - [ 0.0002366200000000, 0.0000831700000000, -0.0000495000000000 ] - [ -0.0003546900000000, -0.0006720900000000, 0.0000944400000000 ] - [ 0.0002366200000000, -0.0000831700000000, -0.0000495000000000 ] - [ -0.0003546900000000, 0.0006720900000000, 0.0000944400000000 ] - [ 0.0003174100000000, -0.0001086700000000, -0.0001479300000000 ] - [ -0.0000691100000000, 0.0019701200000000, 0.0020390000000000 ] - [ -0.0000626300000000, 0.0019705600000000, 0.0020445100000000 ] - [ 0.0003177900000000, -0.0001071100000000, -0.0001464700000000 ] - [ -0.0003549200000000, 0.0006739200000000, 0.0000942600000000 ] - [ 0.0002367900000000, -0.0000810100000000, -0.0000492600000000 ] - [ -0.0003549200000000, -0.0006739200000000, 0.0000942600000000 ] - [ 0.0002367900000000, 0.0000810100000000, -0.0000492600000000 ] - [ -0.0000626300000000, -0.0019705600000000, 0.0020445100000000 ] - [ 0.0003177900000000, 0.0001071100000000, -0.0001464700000000 ] - [ 0.0011157900000000, -0.0000000000000000, -0.0041621800000000 ] - [ 0.0003605300000000, -0.0000000000000000, 0.0001684100000000 ] - [ 0.0003099200000000, 0.0012936500000000, -0.0002584500000000 ] - [ 0.0001646900000000, -0.0001197100000000, 0.0000957500000000 ] - [ -0.0000950400000000, -0.0000000000000000, 0.0000837100000000 ] - [ 0.0000722200000000, -0.0000000000000000, 0.0000495700000000 ] - [ 0.0003099200000000, -0.0012936500000000, -0.0002584500000000 ] - [ 0.0001646900000000, 0.0001197100000000, 0.0000957500000000 ] - [ 0.0011202100000000, -0.0000000000000000, -0.0041329200000000 ] - [ 0.0003585100000000, -0.0000000000000000, 0.0001688300000000 ] - [ 0.0003007100000000, -0.0012981700000000, -0.0002620900000000 ] - [ 0.0001647200000000, 0.0001188100000000, 0.0000958700000000 ] - [ -0.0000953900000000, -0.0000000000000000, 0.0000833400000000 ] - [ 0.0000724400000000, -0.0000000000000000, 0.0000494600000000 ] - [ 0.0003007100000000, 0.0012981700000000, -0.0002620900000000 ] - [ 0.0001647200000000, -0.0001188100000000, 0.0000958700000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020238900000000, 0.0052445700000000, -0.0005475100000000 ] - [ -0.0000961800000000, 0.0000600500000000, 0.0008374800000000 ] - [ -0.0003378300000000, -0.0007418600000000, 0.0010379800000000 ] - [ -0.0001020300000000, -0.0000607200000000, 0.0008141900000000 ] - [ 0.0000488300000000, -0.0007355100000000, 0.0005414200000000 ] - [ -0.0001807400000000, -0.0000591400000000, 0.0007541100000000 ] - [ -0.0021678400000000, 0.0051023700000000, 0.0019403500000000 ] - [ -0.0001869500000000, 0.0000596900000000, 0.0007298000000000 ] - [ -0.0002282000000000, 0.0008604900000000, 0.0014321500000000 ] - [ -0.0001948900000000, 0.0000560100000000, 0.0007917900000000 ] - [ -0.0000588800000000, -0.0009026400000000, 0.0004948700000000 ] - [ -0.0001815000000000, -0.0000560300000000, 0.0007827400000000 ] - [ -0.0002239700000000, -0.0009071200000000, 0.0010786500000000 ] - [ -0.0001034200000000, -0.0000548100000000, 0.0007858400000000 ] - [ -0.0000546900000000, 0.0008623600000000, 0.0001335000000000 ] - [ -0.0000890700000000, 0.0000559100000000, 0.0007758500000000 ] - [ 0.0000961800000000, 0.0000600500000000, -0.0008374800000000 ] - [ -0.0020238900000000, 0.0052445700000000, 0.0005475100000000 ] - [ 0.0001020300000000, -0.0000607200000000, -0.0008141900000000 ] - [ 0.0003378300000000, -0.0007418600000000, -0.0010379800000000 ] - [ 0.0001807400000000, -0.0000591400000000, -0.0007541100000000 ] - [ -0.0000488300000000, -0.0007355100000000, -0.0005414200000000 ] - [ 0.0001869500000000, 0.0000596900000000, -0.0007298000000000 ] - [ 0.0021678400000000, 0.0051023700000000, -0.0019403500000000 ] - [ 0.0001948900000000, 0.0000560100000000, -0.0007917900000000 ] - [ 0.0002282000000000, 0.0008604900000000, -0.0014321500000000 ] - [ 0.0001815000000000, -0.0000560300000000, -0.0007827400000000 ] - [ 0.0000588800000000, -0.0009026400000000, -0.0004948700000000 ] - [ 0.0001034200000000, -0.0000548100000000, -0.0007858400000000 ] - [ 0.0002239700000000, -0.0009071200000000, -0.0010786500000000 ] - [ 0.0000890700000000, 0.0000559100000000, -0.0007758500000000 ] - [ 0.0000546900000000, 0.0008623600000000, -0.0001335000000000 ] - [ -0.0001416200000000, 0.0001796100000000, 0.0007831500000000 ] - [ -0.0001206800000000, 0.0019329200000000, 0.0007937000000000 ] - [ -0.0003134600000000, -0.0000498600000000, 0.0008851800000000 ] - [ 0.0006275200000000, -0.0009293100000000, 0.0022181600000000 ] - [ -0.0001414900000000, -0.0000760700000000, 0.0007835600000000 ] - [ -0.0001411900000000, -0.0003943200000000, 0.0007830900000000 ] - [ 0.0000303000000000, -0.0000498800000000, 0.0006821200000000 ] - [ -0.0008978800000000, -0.0009188800000000, -0.0006325400000000 ] - [ -0.0001406900000000, 0.0004710300000000, 0.0007811500000000 ] - [ -0.0001418200000000, 0.0000547600000000, 0.0007834500000000 ] - [ -0.0003446200000000, 0.0001026400000000, 0.0009242400000000 ] - [ -0.0001251100000000, 0.0000297300000000, 0.0007948100000000 ] - [ -0.0001400500000000, -0.0005674200000000, 0.0007817100000000 ] - [ -0.0001419500000000, -0.0001156400000000, 0.0007826500000000 ] - [ 0.0000609900000000, 0.0000998600000000, 0.0006440800000000 ] - [ -0.0001585900000000, 0.0000300700000000, 0.0007721300000000 ] - [ 0.0001206800000000, 0.0019329200000000, -0.0007937000000000 ] - [ 0.0001416200000000, 0.0001796100000000, -0.0007831500000000 ] - [ -0.0006275200000000, -0.0009293100000000, -0.0022181600000000 ] - [ 0.0003134600000000, -0.0000498600000000, -0.0008851800000000 ] - [ 0.0001411900000000, -0.0003943200000000, -0.0007830900000000 ] - [ 0.0001414900000000, -0.0000760700000000, -0.0007835600000000 ] - [ 0.0008978800000000, -0.0009188800000000, 0.0006325400000000 ] - [ -0.0000303000000000, -0.0000498800000000, -0.0006821200000000 ] - [ 0.0001418200000000, 0.0000547600000000, -0.0007834500000000 ] - [ 0.0001406900000000, 0.0004710300000000, -0.0007811500000000 ] - [ 0.0001251100000000, 0.0000297300000000, -0.0007948100000000 ] - [ 0.0003446200000000, 0.0001026400000000, -0.0009242400000000 ] - [ 0.0001419500000000, -0.0001156400000000, -0.0007826500000000 ] - [ 0.0001400500000000, -0.0005674200000000, -0.0007817100000000 ] - [ 0.0001585900000000, 0.0000300700000000, -0.0007721300000000 ] - [ -0.0000609900000000, 0.0000998600000000, -0.0006440800000000 ] - [ -0.0000000000000000, -0.0407627000000000, -0.0000000000000000 ] - [ -0.0000000000000000, -0.0000337800000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0117210400000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0000031300000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0007050700000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0000268500000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0115272500000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0000025800000000, -0.0000000000000000 ] - [ -0.0000000000000000, -0.0000016000000000, -0.0000000000000000 ] - [ -0.0000000000000000, -0.0000493100000000, -0.0000000000000000 ] - [ -0.0000000000000000, -0.0000744900000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0000062300000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0001483400000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0000357300000000, -0.0000000000000000 ] - [ -0.0000000000000000, -0.0000754300000000, -0.0000000000000000 ] - [ -0.0000000000000000, 0.0000064400000000, -0.0000000000000000 ] - [ 0.0012222800000000, -0.0000582000000000, -0.0000140200000000 ] - [ -0.0012222800000000, -0.0000582000000000, 0.0000140200000000 ] - [ 0.0001567500000000, 0.0001927600000000, -0.0000055900000000 ] - [ -0.0001567500000000, 0.0001927600000000, 0.0000055900000000 ] - [ -0.0001556300000000, 0.0001922600000000, 0.0000039800000000 ] - [ 0.0001556300000000, 0.0001922600000000, -0.0000039800000000 ] - [ -0.0012191600000000, -0.0000523100000000, 0.0000120900000000 ] - [ 0.0012191600000000, -0.0000523100000000, -0.0000120900000000 ] - [ -0.0000088800000000, -0.0000278100000000, 0.0000474000000000 ] - [ 0.0000088800000000, -0.0000278100000000, -0.0000474000000000 ] - [ 0.0000299100000000, 0.0000279500000000, 0.0000486200000000 ] - [ -0.0000299100000000, 0.0000279500000000, -0.0000486200000000 ] - [ -0.0000316000000000, 0.0000282700000000, -0.0000486000000000 ] - [ 0.0000316000000000, 0.0000282700000000, 0.0000486000000000 ] - [ 0.0000080400000000, -0.0000279900000000, -0.0000474000000000 ] - [ -0.0000080400000000, -0.0000279900000000, 0.0000474000000000 ] - [ 0.0000941400000000, -0.0000949300000000, -0.0000451400000000 ] - [ -0.0012757400000000, -0.0005734300000000, -0.0018121400000000 ] - [ 0.0000518000000000, 0.0000945500000000, -0.0000155000000000 ] - [ 0.0001627900000000, 0.0007677000000000, -0.0003466300000000 ] - [ -0.0000521700000000, 0.0000943300000000, 0.0000153300000000 ] - [ -0.0001599800000000, 0.0007671800000000, 0.0003426400000000 ] - [ -0.0000946300000000, -0.0000964400000000, 0.0000452900000000 ] - [ 0.0012719400000000, -0.0005581000000000, 0.0018032800000000 ] - [ 0.0012757400000000, -0.0005734300000000, 0.0018121400000000 ] - [ -0.0000941400000000, -0.0000949300000000, 0.0000451400000000 ] - [ -0.0001627900000000, 0.0007677000000000, 0.0003466300000000 ] - [ -0.0000518000000000, 0.0000945500000000, 0.0000155000000000 ] - [ 0.0001599800000000, 0.0007671800000000, -0.0003426400000000 ] - [ 0.0000521700000000, 0.0000943300000000, -0.0000153300000000 ] - [ -0.0012719400000000, -0.0005581000000000, -0.0018032800000000 ] - [ 0.0000946300000000, -0.0000964400000000, -0.0000452900000000 ] - [ -0.0000079500000000, -0.0038232600000000, 0.0000145700000000 ] - [ 0.0000003500000000, -0.0001233100000000, 0.0000002800000000 ] - [ 0.0003212500000000, 0.0008502300000000, -0.0006560200000000 ] - [ -0.0000878400000000, 0.0000039600000000, -0.0000354300000000 ] - [ -0.0000000200000000, 0.0012622100000000, -0.0000017500000000 ] - [ -0.0000003500000000, 0.0001153300000000, 0.0000000500000000 ] - [ -0.0003060300000000, 0.0008597000000000, 0.0006535000000000 ] - [ 0.0000864200000000, 0.0000038300000000, 0.0000354600000000 ] - [ 0.0000079500000000, -0.0038232600000000, -0.0000145700000000 ] - [ -0.0000003500000000, -0.0001233100000000, -0.0000002800000000 ] - [ -0.0003212500000000, 0.0008502300000000, 0.0006560200000000 ] - [ 0.0000878400000000, 0.0000039600000000, 0.0000354300000000 ] - [ 0.0000000200000000, 0.0012622100000000, 0.0000017500000000 ] - [ 0.0000003500000000, 0.0001153300000000, -0.0000000500000000 ] - [ 0.0003060300000000, 0.0008597000000000, -0.0006535000000000 ] - [ -0.0000864200000000, 0.0000038300000000, -0.0000354600000000 ]- atom: 65 displacement: [ -0.0050740022112502, 0.0000000000000000, 0.0086171051728657 ] forces: - [ -0.0039190100000000, -0.0041643200000000, 0.0050015600000000 ] - [ -0.0001128400000000, 0.0000282400000000, 0.0008683300000000 ] - [ -0.0004205700000000, 0.0004449700000000, 0.0016704500000000 ] - [ -0.0001142900000000, 0.0000120000000000, 0.0008270800000000 ] - [ -0.0004205700000000, -0.0004449700000000, 0.0016704500000000 ] - [ -0.0001142900000000, -0.0000120000000000, 0.0008270800000000 ] - [ -0.0039190100000000, 0.0041643200000000, 0.0050015600000000 ] - [ -0.0001128400000000, -0.0000282400000000, 0.0008683300000000 ] - [ 0.0002377500000000, -0.0006904500000000, 0.0002970800000000 ] - [ -0.0002928900000000, -0.0000105900000000, 0.0006706900000000 ] - [ 0.0002575900000000, -0.0010819000000000, -0.0003551500000000 ] - [ -0.0002201100000000, -0.0000055000000000, 0.0007039700000000 ] - [ 0.0002575900000000, 0.0010819000000000, -0.0003551500000000 ] - [ -0.0002201100000000, 0.0000055000000000, 0.0007039700000000 ] - [ 0.0002377500000000, 0.0006904500000000, 0.0002970800000000 ] - [ -0.0002928900000000, 0.0000105900000000, 0.0006706900000000 ] - [ 0.0001733200000000, -0.0000284600000000, -0.0007016400000000 ] - [ -0.0038674800000000, 0.0044682900000000, 0.0037188100000000 ] - [ 0.0001711700000000, -0.0000112600000000, -0.0007418300000000 ] - [ -0.0001372700000000, -0.0004481500000000, 0.0001008000000000 ] - [ 0.0001711700000000, 0.0000112600000000, -0.0007418300000000 ] - [ -0.0001372700000000, 0.0004481500000000, 0.0001008000000000 ] - [ 0.0001733200000000, 0.0000284600000000, -0.0007016400000000 ] - [ -0.0038674800000000, -0.0044682900000000, 0.0037188100000000 ] - [ -0.0000090300000000, 0.0000101000000000, -0.0008991200000000 ] - [ 0.0005205200000000, 0.0006826000000000, -0.0012688000000000 ] - [ 0.0000641600000000, 0.0000058800000000, -0.0008650400000000 ] - [ 0.0005394900000000, 0.0010806400000000, -0.0019254300000000 ] - [ 0.0000641600000000, -0.0000058800000000, -0.0008650400000000 ] - [ 0.0005394900000000, -0.0010806400000000, -0.0019254300000000 ] - [ -0.0000090300000000, -0.0000101000000000, -0.0008991200000000 ] - [ 0.0005205200000000, -0.0006826000000000, -0.0012688000000000 ] - [ 0.0005674700000000, 0.0000000000000000, 0.0006453700000000 ] - [ -0.0009832800000000, 0.0000000000000000, 0.0024808700000000 ] - [ 0.0003049700000000, 0.0001317500000000, 0.0007587300000000 ] - [ -0.0006359700000000, 0.0002107100000000, 0.0012722100000000 ] - [ 0.0001257900000000, 0.0000000000000000, 0.0008213200000000 ] - [ -0.0003813200000000, 0.0000000000000000, 0.0011546700000000 ] - [ 0.0003049700000000, -0.0001317500000000, 0.0007587300000000 ] - [ -0.0006359700000000, -0.0002107100000000, 0.0012722100000000 ] - [ -0.0007661400000000, 0.0000000000000000, 0.0005674900000000 ] - [ 0.0001620300000000, 0.0000000000000000, 0.0004250600000000 ] - [ -0.0005352700000000, -0.0001894100000000, 0.0006476600000000 ] - [ 0.0001255700000000, -0.0000501100000000, 0.0004196600000000 ] - [ -0.0003966400000000, 0.0000000000000000, 0.0007200200000000 ] - [ 0.0001021600000000, 0.0000000000000000, 0.0004043000000000 ] - [ -0.0005352700000000, 0.0001894100000000, 0.0006476600000000 ] - [ 0.0001255700000000, 0.0000501100000000, 0.0004196600000000 ] - [ -0.0007306500000000, 0.0000000000000000, 0.0008877500000000 ] - [ 0.0008560300000000, 0.0000000000000000, -0.0009214000000000 ] - [ -0.0003493300000000, -0.0002083000000000, -0.0002951400000000 ] - [ 0.0005889200000000, -0.0001330600000000, -0.0008063300000000 ] - [ -0.0000959500000000, 0.0000000000000000, -0.0004152200000000 ] - [ 0.0004080600000000, 0.0000000000000000, -0.0007426500000000 ] - [ -0.0003493300000000, 0.0002083000000000, -0.0002951400000000 ] - [ 0.0005889200000000, 0.0001330600000000, -0.0008063300000000 ] - [ 0.0004441300000000, 0.0000000000000000, -0.0011423400000000 ] - [ -0.0004758900000000, 0.0000000000000000, -0.0010001200000000 ] - [ 0.0004083500000000, 0.0000483800000000, -0.0011457500000000 ] - [ -0.0002484400000000, 0.0001904900000000, -0.0009234000000000 ] - [ 0.0003850500000000, 0.0000000000000000, -0.0011585400000000 ] - [ -0.0001122500000000, 0.0000000000000000, -0.0008500200000000 ] - [ 0.0004083500000000, -0.0000483800000000, -0.0011457500000000 ] - [ -0.0002484400000000, -0.0001904900000000, -0.0009234000000000 ] - [ 0.0242904000000000, 0.0000000000000000, -0.0353747700000000 ] - [ -0.0001239500000000, 0.0000000000000000, -0.0001461000000000 ] - [ 0.0015074900000000, -0.0000267700000000, -0.0027847500000000 ] - [ -0.0001003400000000, 0.0000004200000000, -0.0001151100000000 ] - [ 0.0005774000000000, 0.0000000000000000, -0.0008125700000000 ] - [ -0.0000794100000000, 0.0000000000000000, -0.0000930600000000 ] - [ 0.0015074900000000, 0.0000267700000000, -0.0027847500000000 ] - [ -0.0001003400000000, -0.0000004200000000, -0.0001151100000000 ] - [ -0.0007886500000000, 0.0000000000000000, 0.0011057300000000 ] - [ 0.0002537200000000, 0.0000000000000000, 0.0002885200000000 ] - [ -0.0007322900000000, 0.0000014600000000, 0.0009463500000000 ] - [ 0.0001889900000000, 0.0000001700000000, 0.0002050300000000 ] - [ -0.0007240400000000, 0.0000000000000000, 0.0008334800000000 ] - [ 0.0001414100000000, 0.0000000000000000, 0.0001396200000000 ] - [ -0.0007322900000000, -0.0000014600000000, 0.0009463500000000 ] - [ 0.0001889900000000, -0.0000001700000000, 0.0002050300000000 ] - [ -0.0013375700000000, -0.0006288700000000, -0.0009188300000000 ] - [ -0.0013401800000000, 0.0006323500000000, -0.0009262500000000 ] - [ -0.0001929000000000, -0.0000827200000000, -0.0004320400000000 ] - [ -0.0001923800000000, 0.0000839600000000, -0.0004328100000000 ] - [ -0.0001929000000000, 0.0000827200000000, -0.0004320400000000 ] - [ -0.0001923800000000, -0.0000839600000000, -0.0004328100000000 ] - [ -0.0013375700000000, 0.0006288700000000, -0.0009188300000000 ] - [ -0.0013401800000000, -0.0006323500000000, -0.0009262500000000 ] - [ 0.0002043900000000, 0.0000449000000000, 0.0005771200000000 ] - [ 0.0002025800000000, -0.0000452400000000, 0.0005761100000000 ] - [ 0.0001857200000000, 0.0000272700000000, 0.0004202300000000 ] - [ 0.0001855100000000, -0.0000256900000000, 0.0004206000000000 ] - [ 0.0001857200000000, -0.0000272700000000, 0.0004202300000000 ] - [ 0.0001855100000000, 0.0000256900000000, 0.0004206000000000 ] - [ 0.0002043900000000, -0.0000449000000000, 0.0005771200000000 ] - [ 0.0002025800000000, 0.0000452400000000, 0.0005761100000000 ] - [ -0.0004625600000000, -0.0001269800000000, 0.0001698100000000 ] - [ 0.0016812000000000, -0.0010153900000000, 0.0011534200000000 ] - [ -0.0003096200000000, -0.0001017100000000, 0.0000678000000000 ] - [ 0.0003076900000000, -0.0002450300000000, -0.0000100900000000 ] - [ -0.0003096200000000, 0.0001017100000000, 0.0000678000000000 ] - [ 0.0003076900000000, 0.0002450300000000, -0.0000100900000000 ] - [ -0.0004625600000000, 0.0001269800000000, 0.0001698100000000 ] - [ 0.0016812000000000, 0.0010153900000000, 0.0011534200000000 ] - [ 0.0016922700000000, 0.0010144600000000, 0.0011471400000000 ] - [ -0.0004638300000000, 0.0001296300000000, 0.0001699000000000 ] - [ 0.0003084300000000, 0.0002461500000000, -0.0000110900000000 ] - [ -0.0003094700000000, 0.0001065500000000, 0.0000685900000000 ] - [ 0.0003084300000000, -0.0002461500000000, -0.0000110900000000 ] - [ -0.0003094700000000, -0.0001065500000000, 0.0000685900000000 ] - [ 0.0016922700000000, -0.0010144600000000, 0.0011471400000000 ] - [ -0.0004638300000000, -0.0001296300000000, 0.0001699000000000 ] - [ -0.0042955700000000, 0.0000000000000000, 0.0073060400000000 ] - [ 0.0001300900000000, 0.0000000000000000, 0.0000263000000000 ] - [ -0.0003761800000000, -0.0020532400000000, 0.0007517000000000 ] - [ 0.0000430400000000, -0.0000331200000000, 0.0000074300000000 ] - [ 0.0000147800000000, 0.0000000000000000, -0.0001577200000000 ] - [ 0.0000103700000000, 0.0000000000000000, 0.0000071700000000 ] - [ -0.0003761800000000, 0.0020532400000000, 0.0007517000000000 ] - [ 0.0000430400000000, 0.0000331200000000, 0.0000074300000000 ] - [ -0.0043991300000000, 0.0000000000000000, 0.0074551200000000 ] - [ 0.0001274200000000, 0.0000000000000000, 0.0000268100000000 ] - [ -0.0003950300000000, 0.0020570800000000, 0.0007480800000000 ] - [ 0.0000417000000000, 0.0000334900000000, 0.0000073400000000 ] - [ 0.0000155700000000, 0.0000000000000000, -0.0001582200000000 ] - [ 0.0000090900000000, 0.0000000000000000, 0.0000069200000000 ] - [ -0.0003950300000000, -0.0020570800000000, 0.0007480800000000 ] - [ 0.0000417000000000, -0.0000334900000000, 0.0000073400000000 ]- atom: 97 displacement: [ 0.0099994802766014, 0.0000000000000000, -0.0001019519389664 ] forces: - [ -0.0011847100000000, 0.0000000000000000, 0.0005241800000000 ] - [ -0.0028235400000000, 0.0000000000000000, 0.0013618200000000 ] - [ -0.0001437400000000, 0.0006452400000000, 0.0013482900000000 ] - [ 0.0001135000000000, -0.0006601500000000, 0.0002455900000000 ] - [ -0.0002579800000000, 0.0000000000000000, 0.0010471100000000 ] - [ -0.0000528000000000, 0.0000000000000000, 0.0005386300000000 ] - [ -0.0001437400000000, -0.0006452400000000, 0.0013482900000000 ] - [ 0.0001135000000000, 0.0006601500000000, 0.0002455900000000 ] - [ 0.0000075100000000, 0.0000000000000000, 0.0007551200000000 ] - [ -0.0002800200000000, 0.0000000000000000, 0.0009732700000000 ] - [ -0.0002631600000000, -0.0001558700000000, 0.0010149800000000 ] - [ -0.0002189900000000, -0.0000127300000000, 0.0008561100000000 ] - [ -0.0000286200000000, 0.0000000000000000, 0.0005267400000000 ] - [ -0.0002851000000000, 0.0000000000000000, 0.0010606500000000 ] - [ -0.0002631600000000, 0.0001558700000000, 0.0010149800000000 ] - [ -0.0002189900000000, 0.0000127300000000, 0.0008561100000000 ] - [ 0.0002950100000000, 0.0000000000000000, -0.0008150600000000 ] - [ 0.0000056800000000, 0.0000000000000000, -0.0006032400000000 ] - [ 0.0000225000000000, 0.0001517300000000, -0.0005485000000000 ] - [ 0.0000662300000000, 0.0000098600000000, -0.0007176600000000 ] - [ 0.0002579400000000, 0.0000000000000000, -0.0010376600000000 ] - [ 0.0000017600000000, 0.0000000000000000, -0.0005167900000000 ] - [ 0.0000225000000000, -0.0001517300000000, -0.0005485000000000 ] - [ 0.0000662300000000, -0.0000098600000000, -0.0007176600000000 ] - [ -0.0008962200000000, 0.0000000000000000, -0.0010546500000000 ] - [ -0.0025045600000000, 0.0000000000000000, -0.0002227200000000 ] - [ 0.0001415300000000, -0.0006626300000000, -0.0002124900000000 ] - [ 0.0003912000000000, 0.0006473300000000, -0.0013201600000000 ] - [ 0.0000318000000000, 0.0000000000000000, -0.0005155500000000 ] - [ 0.0002213000000000, 0.0000000000000000, -0.0010245700000000 ] - [ 0.0001415300000000, 0.0006626300000000, -0.0002124900000000 ] - [ 0.0003912000000000, -0.0006473300000000, -0.0013201600000000 ] - [ 0.0206069100000000, 0.0110062900000000, -0.0129307300000000 ] - [ -0.0006841600000000, 0.0000366800000000, 0.0008423800000000 ] - [ 0.0206069100000000, -0.0110062900000000, -0.0129307300000000 ] - [ -0.0006841600000000, -0.0000366800000000, 0.0008423800000000 ] - [ -0.0002115800000000, 0.0001834700000000, 0.0002792100000000 ] - [ -0.0003597400000000, -0.0000047800000000, 0.0008308700000000 ] - [ -0.0002115800000000, -0.0001834700000000, 0.0002792100000000 ] - [ -0.0003597400000000, 0.0000047800000000, 0.0008308700000000 ] - [ -0.0002423900000000, 0.0001101500000000, 0.0009688800000000 ] - [ -0.0000293100000000, -0.0000574400000000, 0.0005408900000000 ] - [ -0.0002423900000000, -0.0001101500000000, 0.0009688800000000 ] - [ -0.0000293100000000, 0.0000574400000000, 0.0005408900000000 ] - [ -0.0002279500000000, 0.0000178200000000, 0.0008974200000000 ] - [ -0.0000330300000000, 0.0000132200000000, 0.0006338100000000 ] - [ -0.0002279500000000, -0.0000178200000000, 0.0008974200000000 ] - [ -0.0000330300000000, -0.0000132200000000, 0.0006338100000000 ] - [ 0.0000407600000000, -0.0001072600000000, -0.0006031300000000 ] - [ 0.0002545600000000, 0.0000589700000000, -0.0010299400000000 ] - [ 0.0000407600000000, 0.0001072600000000, -0.0006031300000000 ] - [ 0.0002545600000000, -0.0000589700000000, -0.0010299400000000 ] - [ 0.0000541200000000, -0.0000159100000000, -0.0006704500000000 ] - [ 0.0002506000000000, -0.0000152000000000, -0.0009311900000000 ] - [ 0.0000541200000000, 0.0000159100000000, -0.0006704500000000 ] - [ 0.0002506000000000, 0.0000152000000000, -0.0009311900000000 ] - [ 0.0206701700000000, -0.0110001800000000, -0.0144662400000000 ] - [ -0.0003964900000000, -0.0000333400000000, -0.0007251000000000 ] - [ 0.0206701700000000, 0.0110001800000000, -0.0144662400000000 ] - [ -0.0003964900000000, 0.0000333400000000, -0.0007251000000000 ] - [ 0.0000833600000000, -0.0001941600000000, -0.0013183500000000 ] - [ -0.0000755500000000, 0.0000020500000000, -0.0007347000000000 ] - [ 0.0000833600000000, 0.0001941600000000, -0.0013183500000000 ] - [ -0.0000755500000000, -0.0000020500000000, -0.0007347000000000 ] - [ 0.0003143900000000, 0.0000940600000000, -0.0003507100000000 ] - [ -0.0000741400000000, -0.0012598200000000, 0.0019102500000000 ] - [ 0.0003143900000000, -0.0000940600000000, -0.0003507100000000 ] - [ -0.0000741400000000, 0.0012598200000000, 0.0019102500000000 ] - [ 0.0002348400000000, -0.0000514000000000, -0.0002199300000000 ] - [ -0.0003598800000000, -0.0001646200000000, 0.0001467300000000 ] - [ 0.0002348400000000, 0.0000514000000000, -0.0002199300000000 ] - [ -0.0003598800000000, 0.0001646200000000, 0.0001467300000000 ] - [ -0.0000596600000000, 0.0012507500000000, 0.0018965300000000 ] - [ 0.0003177100000000, -0.0000962300000000, -0.0003585100000000 ] - [ -0.0000596600000000, -0.0012507500000000, 0.0018965300000000 ] - [ 0.0003177100000000, 0.0000962300000000, -0.0003585100000000 ] - [ -0.0003470600000000, 0.0001655500000000, 0.0001494400000000 ] - [ 0.0002370400000000, 0.0000522100000000, -0.0002254000000000 ] - [ -0.0003470600000000, -0.0001655500000000, 0.0001494400000000 ] - [ 0.0002370400000000, -0.0000522100000000, -0.0002254000000000 ] - [ 0.0011234600000000, 0.0000000000000000, -0.0044632500000000 ] - [ 0.0003660600000000, 0.0000000000000000, 0.0003661900000000 ] - [ 0.0003116100000000, -0.0003140000000000, -0.0002741000000000 ] - [ 0.0001671400000000, 0.0000879100000000, 0.0001485000000000 ] - [ -0.0000897500000000, 0.0000000000000000, -0.0000409000000000 ] - [ 0.0000744600000000, 0.0000000000000000, 0.0000553100000000 ] - [ 0.0003116100000000, 0.0003140000000000, -0.0002741000000000 ] - [ 0.0001671400000000, -0.0000879100000000, 0.0001485000000000 ] - [ 0.0011054100000000, 0.0000000000000000, -0.0044992700000000 ] - [ 0.0003598500000000, 0.0000000000000000, 0.0003571700000000 ] - [ 0.0002998500000000, 0.0003270600000000, -0.0002803800000000 ] - [ 0.0001644500000000, -0.0000857700000000, 0.0001431800000000 ] - [ -0.0001016500000000, 0.0000000000000000, -0.0000346000000000 ] - [ 0.0000734200000000, 0.0000000000000000, 0.0000519800000000 ] - [ 0.0002998500000000, -0.0003270600000000, -0.0002803800000000 ] - [ 0.0001644500000000, 0.0000857700000000, 0.0001431800000000 ] - [ -0.0842243900000000, 0.0000000000000000, 0.0561553900000000 ] - [ 0.0007839300000000, 0.0000000000000000, -0.0000682500000000 ] - [ -0.0012951700000000, -0.0000778000000000, 0.0015578300000000 ] - [ 0.0003035000000000, 0.0000045700000000, -0.0000552900000000 ] - [ 0.0000269600000000, 0.0000000000000000, 0.0006173400000000 ] - [ 0.0001913800000000, 0.0000000000000000, -0.0000219600000000 ] - [ -0.0012951700000000, 0.0000778000000000, 0.0015578300000000 ] - [ 0.0003035000000000, -0.0000045700000000, -0.0000552900000000 ] - [ 0.0002194200000000, 0.0000000000000000, -0.0001778200000000 ] - [ -0.0001117200000000, 0.0000000000000000, 0.0001562800000000 ] - [ 0.0001354300000000, 0.0000006500000000, -0.0000565000000000 ] - [ -0.0001285500000000, 0.0000023200000000, 0.0000738000000000 ] - [ 0.0001960400000000, 0.0000000000000000, -0.0000109100000000 ] - [ -0.0001631000000000, 0.0000000000000000, 0.0000268600000000 ] - [ 0.0001354300000000, -0.0000006500000000, -0.0000565000000000 ] - [ -0.0001285500000000, -0.0000023200000000, 0.0000738000000000 ] - [ 0.0017302400000000, 0.0025963300000000, -0.0005418200000000 ] - [ 0.0017297900000000, -0.0026311800000000, -0.0005538300000000 ] - [ 0.0017302400000000, -0.0025963300000000, -0.0005418200000000 ] - [ 0.0017297900000000, 0.0026311800000000, -0.0005538300000000 ] - [ 0.0000582500000000, -0.0006109700000000, -0.0000359400000000 ] - [ 0.0000501000000000, 0.0006265600000000, -0.0000365400000000 ] - [ 0.0000582500000000, 0.0006109700000000, -0.0000359400000000 ] - [ 0.0000501000000000, -0.0006265600000000, -0.0000365400000000 ] - [ 0.0000629700000000, -0.0000400400000000, -0.0000794800000000 ] - [ 0.0000643100000000, 0.0000392900000000, -0.0000807400000000 ] - [ 0.0000629700000000, 0.0000400400000000, -0.0000794800000000 ] - [ 0.0000643100000000, -0.0000392900000000, -0.0000807400000000 ] - [ 0.0000514300000000, 0.0000531600000000, 0.0000711100000000 ] - [ 0.0000534200000000, -0.0000492700000000, 0.0000686000000000 ] - [ 0.0000514300000000, -0.0000531600000000, 0.0000711100000000 ] - [ 0.0000534200000000, 0.0000492700000000, 0.0000686000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0001441200000000, 0.0014734700000000, 0.0007825000000000 ] - [ -0.0001324600000000, 0.0017883800000000, 0.0007849900000000 ] - [ 0.0008140300000000, -0.0002541000000000, 0.0012698700000000 ] - [ -0.0018602800000000, -0.0004221700000000, 0.0011573200000000 ] - [ -0.0001414600000000, -0.0009480300000000, 0.0007839100000000 ] - [ -0.0001430900000000, -0.0009701200000000, 0.0007851500000000 ] - [ -0.0010985100000000, -0.0002561000000000, 0.0002990200000000 ] - [ 0.0015691900000000, -0.0004230000000000, 0.0004125400000000 ] - [ -0.0001418900000000, 0.0012716900000000, 0.0007896300000000 ] - [ -0.0001418900000000, 0.0003515500000000, 0.0007856500000000 ] - [ -0.0002555300000000, -0.0004468000000000, 0.0024964600000000 ] - [ -0.0002380200000000, 0.0000969800000000, 0.0010186100000000 ] - [ -0.0001435500000000, -0.0009998400000000, 0.0007870900000000 ] - [ -0.0001422400000000, -0.0006333700000000, 0.0007865200000000 ] - [ -0.0000286900000000, -0.0004445800000000, -0.0009228300000000 ] - [ -0.0000451900000000, 0.0000967900000000, 0.0005506300000000 ] - [ 0.0001418900000000, 0.0012716900000000, -0.0007896300000000 ] - [ 0.0001418900000000, 0.0003515500000000, -0.0007856500000000 ] - [ 0.0002555300000000, -0.0004468000000000, -0.0024964600000000 ] - [ 0.0002380200000000, 0.0000969800000000, -0.0010186100000000 ] - [ 0.0001435500000000, -0.0009998400000000, -0.0007870900000000 ] - [ 0.0001422400000000, -0.0006333700000000, -0.0007865200000000 ] - [ 0.0000286900000000, -0.0004445800000000, 0.0009228300000000 ] - [ 0.0000451900000000, 0.0000967900000000, -0.0005506300000000 ] - [ 0.0001441200000000, 0.0014734700000000, -0.0007825000000000 ] - [ 0.0001324600000000, 0.0017883800000000, -0.0007849900000000 ] - [ -0.0008140300000000, -0.0002541000000000, -0.0012698700000000 ] - [ 0.0018602800000000, -0.0004221700000000, -0.0011573200000000 ] - [ 0.0001414600000000, -0.0009480300000000, -0.0007839100000000 ] - [ 0.0001430900000000, -0.0009701200000000, -0.0007851500000000 ] - [ 0.0010985100000000, -0.0002561000000000, -0.0002990200000000 ] - [ -0.0015691900000000, -0.0004230000000000, -0.0004125400000000 ] - [ 0.0086894900000000, 0.0768142700000000, -0.0443882400000000 ] - [ -0.0000521100000000, 0.0001437000000000, 0.0007523300000000 ] - [ -0.0096277500000000, 0.0802232300000000, 0.0491009600000000 ] - [ -0.0002327600000000, 0.0001438800000000, 0.0008146900000000 ] - [ 0.0005227900000000, -0.0078287900000000, -0.0007106000000000 ] - [ -0.0002003500000000, -0.0001334500000000, 0.0008127800000000 ] - [ -0.0008062700000000, -0.0078715900000000, 0.0022955200000000 ] - [ -0.0000845900000000, -0.0001340600000000, 0.0007543400000000 ] - [ 0.0001642400000000, 0.0003348000000000, 0.0002073800000000 ] - [ -0.0002443600000000, 0.0001670000000000, 0.0005720100000000 ] - [ -0.0004495300000000, 0.0003351200000000, 0.0013619900000000 ] - [ -0.0000398500000000, 0.0001669900000000, 0.0009949400000000 ] - [ -0.0003184400000000, -0.0003176600000000, 0.0010875800000000 ] - [ -0.0001126800000000, -0.0001553300000000, 0.0009079000000000 ] - [ 0.0000341500000000, -0.0003185200000000, 0.0004800600000000 ] - [ -0.0001716200000000, -0.0001554500000000, 0.0006593000000000 ] - [ -0.0001642400000000, 0.0003348000000000, -0.0002073800000000 ] - [ 0.0002443600000000, 0.0001670000000000, -0.0005720100000000 ] - [ 0.0004495300000000, 0.0003351200000000, -0.0013619900000000 ] - [ 0.0000398500000000, 0.0001669900000000, -0.0009949400000000 ] - [ 0.0003184400000000, -0.0003176600000000, -0.0010875800000000 ] - [ 0.0001126800000000, -0.0001553300000000, -0.0009079000000000 ] - [ -0.0000341500000000, -0.0003185200000000, -0.0004800600000000 ] - [ 0.0001716200000000, -0.0001554500000000, -0.0006593000000000 ] - [ -0.0086894900000000, 0.0768142700000000, 0.0443882400000000 ] - [ 0.0000521100000000, 0.0001437000000000, -0.0007523300000000 ] - [ 0.0096277500000000, 0.0802232300000000, -0.0491009600000000 ] - [ 0.0002327600000000, 0.0001438800000000, -0.0008146900000000 ] - [ -0.0005227900000000, -0.0078287900000000, 0.0007106000000000 ] - [ 0.0002003500000000, -0.0001334500000000, -0.0008127800000000 ] - [ 0.0008062700000000, -0.0078715900000000, -0.0022955200000000 ] - [ 0.0000845900000000, -0.0001340600000000, -0.0007543400000000 ] - [ 0.0001063600000000, -0.0000892800000000, -0.0000860000000000 ] - [ -0.0019912200000000, -0.0005563400000000, -0.0023504800000000 ] - [ -0.0001069200000000, -0.0000894000000000, 0.0000863900000000 ] - [ 0.0019985400000000, -0.0005623500000000, 0.0023552200000000 ] - [ -0.0000810100000000, 0.0001007000000000, 0.0000735700000000 ] - [ 0.0006813200000000, 0.0007717100000000, 0.0006883800000000 ] - [ 0.0000801900000000, 0.0001007600000000, -0.0000726900000000 ] - [ -0.0006789300000000, 0.0007734900000000, -0.0006858900000000 ] - [ 0.0019912200000000, -0.0005563400000000, 0.0023504800000000 ] - [ -0.0001063600000000, -0.0000892800000000, 0.0000860000000000 ] - [ -0.0019985400000000, -0.0005623500000000, -0.0023552200000000 ] - [ 0.0001069200000000, -0.0000894000000000, -0.0000863900000000 ] - [ -0.0006813200000000, 0.0007717100000000, -0.0006883800000000 ] - [ 0.0000810100000000, 0.0001007000000000, -0.0000735700000000 ] - [ 0.0006789300000000, 0.0007734900000000, 0.0006858900000000 ] - [ -0.0000801900000000, 0.0001007600000000, 0.0000726900000000 ] - [ 0.0000039100000000, -0.0038191500000000, -0.0000088500000000 ] - [ -0.0000000700000000, -0.0001177900000000, -0.0000001200000000 ] - [ -0.0012810900000000, 0.0008644900000000, 0.0016343800000000 ] - [ 0.0001202000000000, 0.0000112500000000, 0.0001100600000000 ] - [ -0.0000040000000000, 0.0012674100000000, 0.0000041700000000 ] - [ 0.0000003700000000, 0.0001199600000000, 0.0000003700000000 ] - [ 0.0012772000000000, 0.0008574900000000, -0.0016298400000000 ] - [ -0.0001199000000000, 0.0000116200000000, -0.0001094800000000 ] - [ -0.0000039100000000, -0.0038191500000000, 0.0000088500000000 ] - [ 0.0000000700000000, -0.0001177900000000, 0.0000001200000000 ] - [ 0.0012810900000000, 0.0008644900000000, -0.0016343800000000 ] - [ -0.0001202000000000, 0.0000112500000000, -0.0001100600000000 ] - [ 0.0000040000000000, 0.0012674100000000, -0.0000041700000000 ] - [ -0.0000003700000000, 0.0001199600000000, -0.0000003700000000 ] - [ -0.0012772000000000, 0.0008574900000000, 0.0016298400000000 ] - [ 0.0001199000000000, 0.0000116200000000, 0.0001094800000000 ] - [ -0.0000000000000000, -0.3832870300000000, 0.0000000000000000 ] - [ -0.0000000000000000, -0.0003220400000000, 0.0000000000000000 ] - [ -0.0000000000000000, 0.0448720100000000, 0.0000000000000000 ] - [ -0.0000000000000000, 0.0000308800000000, 0.0000000000000000 ] - [ -0.0000000000000000, 0.0123506400000000, 0.0000000000000000 ] - [ -0.0000000000000000, 0.0002920300000000, 0.0000000000000000 ] - [ -0.0000000000000000, 0.0442282200000000, 0.0000000000000000 ] - [ -0.0000000000000000, 0.0000273200000000, 0.0000000000000000 ] - [ -0.0000000000000000, -0.0007359700000000, 0.0000000000000000 ] - [ -0.0000000000000000, -0.0003803100000000, 0.0000000000000000 ] - [ -0.0000000000000000, 0.0000786800000000, 0.0000000000000000 ] - [ -0.0000000000000000, 0.0000338700000000, 0.0000000000000000 ] - [ -0.0000000000000000, 0.0005916800000000, 0.0000000000000000 ] - [ -0.0000000000000000, 0.0003354600000000, 0.0000000000000000 ] - [ -0.0000000000000000, 0.0000798700000000, 0.0000000000000000 ] - [ -0.0000000000000000, 0.0000346700000000, 0.0000000000000000 ] - [ 0.0026194400000000, -0.0012864400000000, 0.0002370000000000 ] - [ -0.0026194400000000, -0.0012864400000000, -0.0002370000000000 ] - [ -0.0026130100000000, -0.0012981200000000, -0.0002382100000000 ] - [ 0.0026130100000000, -0.0012981200000000, 0.0002382100000000 ] - [ -0.0006204900000000, 0.0014284400000000, 0.0000061800000000 ] - [ 0.0006204900000000, 0.0014284400000000, -0.0000061800000000 ] - [ 0.0006172000000000, 0.0014272900000000, -0.0000050100000000 ] - [ -0.0006172000000000, 0.0014272900000000, 0.0000050100000000 ] - [ -0.0000340500000000, -0.0006542200000000, 0.0004840600000000 ] - [ 0.0000340500000000, -0.0006542200000000, -0.0004840600000000 ] - [ 0.0000356000000000, -0.0006565800000000, -0.0004875000000000 ] - [ -0.0000356000000000, -0.0006565800000000, 0.0004875000000000 ] - [ 0.0000493900000000, 0.0007929000000000, -0.0002465300000000 ] - [ -0.0000493900000000, 0.0007929000000000, 0.0002465300000000 ] - [ -0.0000474000000000, 0.0007922900000000, 0.0002449300000000 ] - [ 0.0000474000000000, 0.0007922900000000, -0.0002449300000000 ]- atom: 97 displacement: [ -0.0050740022112502, 0.0000000000000000, 0.0086171051728657 ] forces: - [ 0.0014557800000000, 0.0000000000000000, 0.0013658000000000 ] - [ -0.0004325300000000, 0.0000000000000000, 0.0015321500000000 ] - [ 0.0003022300000000, -0.0004203500000000, 0.0007368700000000 ] - [ -0.0006552700000000, 0.0001438300000000, 0.0013442000000000 ] - [ -0.0000801500000000, 0.0000000000000000, 0.0006809000000000 ] - [ -0.0002069100000000, 0.0000000000000000, 0.0009128500000000 ] - [ 0.0003022300000000, 0.0004203500000000, 0.0007368700000000 ] - [ -0.0006552700000000, -0.0001438300000000, 0.0013442000000000 ] - [ -0.0001404200000000, 0.0000000000000000, -0.0007157400000000 ] - [ -0.0000649400000000, 0.0000000000000000, 0.0006776400000000 ] - [ -0.0001302600000000, 0.0002608000000000, 0.0005332100000000 ] - [ -0.0000448400000000, -0.0002301900000000, 0.0006090000000000 ] - [ -0.0002266200000000, 0.0000000000000000, 0.0010306600000000 ] - [ -0.0000688300000000, 0.0000000000000000, 0.0005821900000000 ] - [ -0.0001302600000000, -0.0002608000000000, 0.0005332100000000 ] - [ -0.0000448400000000, 0.0002301900000000, 0.0006090000000000 ] - [ 0.0001418600000000, 0.0000000000000000, -0.0023264100000000 ] - [ 0.0002212200000000, 0.0000000000000000, -0.0008945300000000 ] - [ 0.0001540900000000, -0.0002796000000000, -0.0010274300000000 ] - [ 0.0002383900000000, 0.0002187100000000, -0.0009571500000000 ] - [ 0.0000599200000000, 0.0000000000000000, -0.0005197300000000 ] - [ 0.0002169400000000, 0.0000000000000000, -0.0009895100000000 ] - [ 0.0001540900000000, 0.0002796000000000, -0.0010274300000000 ] - [ 0.0002383900000000, -0.0002187100000000, -0.0009571500000000 ] - [ 0.0017279200000000, 0.0000000000000000, -0.0002182700000000 ] - [ -0.0001397200000000, 0.0000000000000000, -0.0000407200000000 ] - [ 0.0005872200000000, 0.0004081800000000, -0.0008306000000000 ] - [ -0.0003721100000000, -0.0001573800000000, -0.0002228500000000 ] - [ 0.0002143400000000, 0.0000000000000000, -0.0008816700000000 ] - [ 0.0000620900000000, 0.0000000000000000, -0.0006507700000000 ] - [ 0.0005872200000000, -0.0004081800000000, -0.0008306000000000 ] - [ -0.0003721100000000, 0.0001573800000000, -0.0002228500000000 ] - [ -0.0216197100000000, -0.0508016000000000, 0.0752832500000000 ] - [ 0.0001304400000000, 0.0000077200000000, 0.0007652200000000 ] - [ -0.0216197100000000, 0.0508016000000000, 0.0752832500000000 ] - [ 0.0001304400000000, -0.0000077200000000, 0.0007652200000000 ] - [ -0.0005407100000000, -0.0006314200000000, 0.0027576800000000 ] - [ -0.0000307200000000, -0.0000030700000000, 0.0007289400000000 ] - [ -0.0005407100000000, 0.0006314200000000, 0.0027576800000000 ] - [ -0.0000307200000000, 0.0000030700000000, 0.0007289400000000 ] - [ 0.0001581700000000, -0.0001377100000000, 0.0003581300000000 ] - [ -0.0003770300000000, 0.0000105000000000, 0.0007335100000000 ] - [ 0.0001581700000000, 0.0001377100000000, 0.0003581300000000 ] - [ -0.0003770300000000, -0.0000105000000000, 0.0007335100000000 ] - [ -0.0000286200000000, 0.0000102400000000, 0.0006851600000000 ] - [ -0.0002500800000000, -0.0000049600000000, 0.0008247500000000 ] - [ -0.0000286200000000, -0.0000102400000000, 0.0006851600000000 ] - [ -0.0002500800000000, 0.0000049600000000, 0.0008247500000000 ] - [ 0.0004465300000000, 0.0001466200000000, -0.0012184600000000 ] - [ -0.0000947600000000, -0.0000078800000000, -0.0008309600000000 ] - [ 0.0004465300000000, -0.0001466200000000, -0.0012184600000000 ] - [ -0.0000947600000000, 0.0000078800000000, -0.0008309600000000 ] - [ 0.0002522800000000, -0.0000129300000000, -0.0008768100000000 ] - [ 0.0000333000000000, 0.0000018700000000, -0.0007370100000000 ] - [ 0.0002522800000000, 0.0000129300000000, -0.0008768100000000 ] - [ 0.0000333000000000, -0.0000018700000000, -0.0007370100000000 ] - [ -0.0211516600000000, 0.0483359700000000, 0.0713425000000000 ] - [ 0.0004152300000000, -0.0000052200000000, -0.0008004400000000 ] - [ -0.0211516600000000, -0.0483359700000000, 0.0713425000000000 ] - [ 0.0004152300000000, 0.0000052200000000, -0.0008004400000000 ] - [ -0.0002364800000000, 0.0006793200000000, 0.0011379000000000 ] - [ 0.0002527200000000, 0.0000001300000000, -0.0008361300000000 ] - [ -0.0002364800000000, -0.0006793200000000, 0.0011379000000000 ] - [ 0.0002527200000000, -0.0000001300000000, -0.0008361300000000 ] - [ -0.0002873100000000, -0.0000882500000000, 0.0002747800000000 ] - [ 0.0018126300000000, -0.0009186400000000, 0.0012236400000000 ] - [ -0.0002873100000000, 0.0000882500000000, 0.0002747800000000 ] - [ 0.0018126300000000, 0.0009186400000000, 0.0012236400000000 ] - [ -0.0001618200000000, 0.0000408400000000, 0.0001555300000000 ] - [ 0.0002534600000000, 0.0003817800000000, -0.0000424500000000 ] - [ -0.0001618200000000, -0.0000408400000000, 0.0001555300000000 ] - [ 0.0002534600000000, -0.0003817800000000, -0.0000424500000000 ] - [ 0.0017953000000000, 0.0009044800000000, 0.0012146100000000 ] - [ -0.0002847500000000, 0.0000860100000000, 0.0002732200000000 ] - [ 0.0017953000000000, -0.0009044800000000, 0.0012146100000000 ] - [ -0.0002847500000000, -0.0000860100000000, 0.0002732200000000 ] - [ 0.0002670600000000, -0.0003753900000000, -0.0000322600000000 ] - [ -0.0001619900000000, -0.0000395000000000, 0.0001552800000000 ] - [ 0.0002670600000000, 0.0003753900000000, -0.0000322600000000 ] - [ -0.0001619900000000, 0.0000395000000000, 0.0001552800000000 ] - [ -0.0041114800000000, 0.0000000000000000, 0.0076299100000000 ] - [ -0.0000384200000000, 0.0000000000000000, -0.0000720200000000 ] - [ -0.0003718300000000, 0.0007413900000000, 0.0007609200000000 ] - [ -0.0000015600000000, -0.0000131800000000, -0.0000189200000000 ] - [ 0.0001274500000000, 0.0000000000000000, -0.0001071300000000 ] - [ 0.0000051200000000, 0.0000000000000000, 0.0000037700000000 ] - [ -0.0003718300000000, -0.0007413900000000, 0.0007609200000000 ] - [ -0.0000015600000000, 0.0000131800000000, -0.0000189200000000 ] - [ -0.0040132000000000, 0.0000000000000000, 0.0074665100000000 ] - [ -0.0000388100000000, 0.0000000000000000, -0.0000731800000000 ] - [ -0.0003708600000000, -0.0007049200000000, 0.0007528500000000 ] - [ -0.0000017400000000, 0.0000143300000000, -0.0000202700000000 ] - [ 0.0001090000000000, 0.0000000000000000, -0.0000895800000000 ] - [ 0.0000064900000000, 0.0000000000000000, 0.0000035400000000 ] - [ -0.0003708600000000, 0.0007049200000000, 0.0007528500000000 ] - [ -0.0000017400000000, -0.0000143300000000, -0.0000202700000000 ] - [ 0.0879768300000000, 0.0000000000000000, -0.3003977300000000 ] - [ -0.0004559400000000, 0.0000000000000000, -0.0000578700000000 ] - [ 0.0019138300000000, -0.0001408000000000, -0.0083151400000000 ] - [ -0.0001991600000000, 0.0000043000000000, -0.0000114500000000 ] - [ 0.0004971500000000, 0.0000000000000000, -0.0021919900000000 ] - [ -0.0001153000000000, 0.0000000000000000, 0.0000101700000000 ] - [ 0.0019138300000000, 0.0001408000000000, -0.0083151400000000 ] - [ -0.0001991600000000, -0.0000043000000000, -0.0000114500000000 ] - [ -0.0002395400000000, 0.0000000000000000, 0.0003775100000000 ] - [ 0.0001926500000000, 0.0000000000000000, 0.0001155800000000 ] - [ -0.0001157400000000, 0.0000054000000000, 0.0001343900000000 ] - [ 0.0001292100000000, 0.0000027800000000, 0.0000504700000000 ] - [ -0.0001088100000000, 0.0000000000000000, 0.0000042900000000 ] - [ 0.0001058100000000, 0.0000000000000000, -0.0000028500000000 ] - [ -0.0001157400000000, -0.0000054000000000, 0.0001343900000000 ] - [ 0.0001292100000000, -0.0000027800000000, 0.0000504700000000 ] - [ -0.0013653700000000, -0.0011297000000000, -0.0011106500000000 ] - [ -0.0013565200000000, 0.0011170900000000, -0.0011008500000000 ] - [ -0.0013653700000000, 0.0011297000000000, -0.0011106500000000 ] - [ -0.0013565200000000, -0.0011170900000000, -0.0011008500000000 ] - [ -0.0000537500000000, 0.0003263900000000, -0.0001410300000000 ] - [ -0.0000660600000000, -0.0003122400000000, -0.0001429300000000 ] - [ -0.0000537500000000, -0.0003263900000000, -0.0001410300000000 ] - [ -0.0000660600000000, 0.0003122400000000, -0.0001429300000000 ] - [ -0.0000990200000000, 0.0004281300000000, 0.0001646400000000 ] - [ -0.0000993700000000, -0.0004437700000000, 0.0001704800000000 ] - [ -0.0000990200000000, -0.0004281300000000, 0.0001646400000000 ] - [ -0.0000993700000000, 0.0004437700000000, 0.0001704800000000 ] - [ 0.0000336000000000, -0.0002297300000000, 0.0000125600000000 ] - [ 0.0000339500000000, 0.0002421900000000, 0.0000082100000000 ] - [ 0.0000336000000000, 0.0002297300000000, 0.0000125600000000 ] - [ 0.0000339500000000, -0.0002421900000000, 0.0000082100000000 ]