# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/6d2dbba4-1f41-42ba-b621-0535a94dc6bc/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 KPt2Se3 / R-3m (166) / materials id 14796](https://mdr.nims.go.jp/datasets/f7d60b9c-bb13-4cee-aaef-17165b1398af) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "R-3m" number: 166 Hall_symbol: "-R 3 2\""primitive_matrix:- [ 0.666666666666667, -0.333333333333333, -0.333333333333333 ]- [ 0.333333333333333, 0.333333333333333, -0.666666666666667 ]- [ 0.333333333333333, 0.333333333333333, 0.333333333333333 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.710661636666670, 2.142351493333331, 6.394184063333326 ] # a - [ -3.710661633333329, 2.142351493333331, 6.394184063333326 ] # b - [ -0.000000003333330, -4.284702986666669, 6.394184063333326 ] # c points: - symbol: K # 1 coordinates: [ 0.799906550000000, 0.799906540000000, 0.799906550000000 ] mass: 39.098300 - symbol: K # 2 coordinates: [ 0.200093450000000, 0.200093450000001, 0.200093450000000 ] mass: 39.098300 - symbol: Se # 3 coordinates: [ 0.234661740000000, 0.234661730000000, 0.721726550000000 ] mass: 78.960000 - symbol: Se # 4 coordinates: [ 0.278273440000000, 0.765338270000001, 0.765338260000000 ] mass: 78.960000 - symbol: Se # 5 coordinates: [ 0.721726550000000, 0.234661730000000, 0.234661740000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.234661740000000, 0.721726540000000, 0.234661740000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.765338260000000, 0.765338270000001, 0.278273440000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.765338260000000, 0.278273450000001, 0.765338260000000 ] mass: 78.960000 - symbol: Pt # 9 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 - symbol: Pt # 10 coordinates: [ 0.000000000000000, 0.499999990000001, 0.500000000000000 ] mass: 195.084000 - symbol: Pt # 11 coordinates: [ 0.500000000000000, 0.999999990000001, 0.500000000000000 ] mass: 195.084000 - symbol: Pt # 12 coordinates: [ 0.500000000000000, 0.499999990000001, 0.000000000000000 ] mass: 195.084000 reciprocal_lattice: # without 2pi - [ 0.134746858965490, 0.077796135209712, 0.052130706597077 ] # a* - [ -0.134746858965490, 0.077796135419368, 0.052130706597077 ] # b* - [ -0.000000000000000, -0.155592270629080, 0.052130706597077 ] # c*unit_cell: lattice: - [ 7.421323270000000, 0.000000000000000, 0.000000000000000 ] # a - [ -3.710661630000000, 6.427054480000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.182552189999999 ] # c points: - symbol: K # 1 coordinates: [ 0.666666670000000, 0.333333330000000, 0.133239880000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200093450000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 3 coordinates: [ 0.333333330000000, 0.666666670000000, 0.466573210000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.666666670000000, 0.333333330000000, 0.533426790000000 ] mass: 39.098300 reduced_to: 2 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799906550000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 6 coordinates: [ 0.333333330000000, 0.666666670000000, 0.866760120000000 ] mass: 39.098300 reduced_to: 2 - symbol: Se # 7 coordinates: [ 0.170978400000000, 0.341956790000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 8 coordinates: [ 0.008623450000000, 0.504311730000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 9 coordinates: [ 0.658043210000000, 0.829021600000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.170978400000000, 0.829021600000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.495688270000000, 0.991376550000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.495688270000000, 0.504311730000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.837645070000000, 0.675290120000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 14 coordinates: [ 0.675290120000000, 0.837645070000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 15 coordinates: [ 0.324709880000000, 0.162354930000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 16 coordinates: [ 0.837645070000000, 0.162354930000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 17 coordinates: [ 0.162354930000000, 0.324709880000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 18 coordinates: [ 0.162354930000000, 0.837645070000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 19 coordinates: [ 0.504311730000000, 0.008623450000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 7 - symbol: Se # 20 coordinates: [ 0.341956790000000, 0.170978400000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 8 - symbol: Se # 21 coordinates: [ 0.991376550000000, 0.495688270000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 22 coordinates: [ 0.504311730000000, 0.495688270000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 23 coordinates: [ 0.829021600000000, 0.658043210000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 24 coordinates: [ 0.829021600000000, 0.170978400000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 12 - symbol: Pt # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 26 coordinates: [ 0.666666670000000, 0.833333330000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 27 coordinates: [ 0.166666670000000, 0.833333330000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 27 - symbol: Pt # 28 coordinates: [ 0.166666670000000, 0.333333330000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 28 - symbol: Pt # 29 coordinates: [ 0.666666670000000, 0.333333330000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 30 coordinates: [ 0.333333330000000, 0.166666670000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 31 coordinates: [ 0.833333330000000, 0.166666670000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 27 - symbol: Pt # 32 coordinates: [ 0.833333330000000, 0.666666670000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 28 - symbol: Pt # 33 coordinates: [ 0.333333330000000, 0.666666670000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 25 - symbol: Pt # 34 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 26 - symbol: Pt # 35 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 27 - symbol: Pt # 36 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 28supercell: lattice: - [ 14.842646540000000, 0.000000000000000, 0.000000000000000 ] # a - [ -7.421323260000000, 12.854108960000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 19.182552189999999 ] # c points: - symbol: K # 1 coordinates: [ 0.333333335000000, 0.166666665000000, 0.133239880000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 2 coordinates: [ 0.833333335000000, 0.166666665000000, 0.133239880000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 3 coordinates: [ 0.333333335000000, 0.666666665000000, 0.133239880000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 4 coordinates: [ 0.833333335000000, 0.666666665000000, 0.133239880000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 5 coordinates: [ 0.000000000000000, 0.000000000000000, 0.200093450000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.200093450000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 7 coordinates: [ 0.000000000000000, 0.500000000000000, 0.200093450000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 8 coordinates: [ 0.500000000000000, 0.500000000000000, 0.200093450000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 9 coordinates: [ 0.166666665000000, 0.333333335000000, 0.466573210000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 10 coordinates: [ 0.666666665000000, 0.333333335000000, 0.466573210000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 11 coordinates: [ 0.166666665000000, 0.833333335000000, 0.466573210000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 12 coordinates: [ 0.666666665000000, 0.833333335000000, 0.466573210000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 13 coordinates: [ 0.333333335000000, 0.166666665000000, 0.533426790000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 14 coordinates: [ 0.833333335000000, 0.166666665000000, 0.533426790000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 15 coordinates: [ 0.333333335000000, 0.666666665000000, 0.533426790000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 16 coordinates: [ 0.833333335000000, 0.666666665000000, 0.533426790000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 17 coordinates: [ 0.000000000000000, 0.000000000000000, 0.799906550000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.799906550000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.799906550000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 20 coordinates: [ 0.500000000000000, 0.500000000000000, 0.799906550000000 ] mass: 39.098300 reduced_to: 1 - symbol: K # 21 coordinates: [ 0.166666665000000, 0.333333335000000, 0.866760120000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 22 coordinates: [ 0.666666665000000, 0.333333335000000, 0.866760120000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 23 coordinates: [ 0.166666665000000, 0.833333335000000, 0.866760120000000 ] mass: 39.098300 reduced_to: 5 - symbol: K # 24 coordinates: [ 0.666666665000000, 0.833333335000000, 0.866760120000000 ] mass: 39.098300 reduced_to: 5 - symbol: Se # 25 coordinates: [ 0.085489200000000, 0.170978395000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.585489200000000, 0.170978395000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 27 coordinates: [ 0.085489200000000, 0.670978395000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 28 coordinates: [ 0.585489200000000, 0.670978395000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 29 coordinates: [ 0.004311725000000, 0.252155865000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.504311725000000, 0.252155865000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 31 coordinates: [ 0.004311725000000, 0.752155865000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 32 coordinates: [ 0.504311725000000, 0.752155865000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 33 coordinates: [ 0.329021605000000, 0.414510800000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.829021605000000, 0.414510800000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.329021605000000, 0.914510800000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.829021605000000, 0.914510800000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.085489200000000, 0.414510800000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.585489200000000, 0.414510800000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.085489200000000, 0.914510800000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.585489200000000, 0.914510800000000, 0.063683340000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.247844135000000, 0.495688275000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.747844135000000, 0.495688275000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.247844135000000, 0.995688275000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.747844135000000, 0.995688275000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.247844135000000, 0.252155865000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.747844135000000, 0.252155865000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.247844135000000, 0.752155865000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.747844135000000, 0.752155865000000, 0.269649990000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.418822535000000, 0.337645060000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 50 coordinates: [ 0.918822535000000, 0.337645060000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 51 coordinates: [ 0.418822535000000, 0.837645060000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 52 coordinates: [ 0.918822535000000, 0.837645060000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 53 coordinates: [ 0.337645060000000, 0.418822535000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 54 coordinates: [ 0.837645060000000, 0.418822535000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 55 coordinates: [ 0.337645060000000, 0.918822535000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 56 coordinates: [ 0.837645060000000, 0.918822535000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 57 coordinates: [ 0.162354940000000, 0.081177465000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 58 coordinates: [ 0.662354940000000, 0.081177465000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 59 coordinates: [ 0.162354940000000, 0.581177465000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 60 coordinates: [ 0.662354940000000, 0.581177465000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 61 coordinates: [ 0.418822535000000, 0.081177465000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 62 coordinates: [ 0.918822535000000, 0.081177465000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 63 coordinates: [ 0.418822535000000, 0.581177465000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 64 coordinates: [ 0.918822535000000, 0.581177465000000, 0.397016670000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 65 coordinates: [ 0.081177465000000, 0.162354940000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 66 coordinates: [ 0.581177465000000, 0.162354940000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 67 coordinates: [ 0.081177465000000, 0.662354940000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 68 coordinates: [ 0.581177465000000, 0.662354940000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 69 coordinates: [ 0.081177465000000, 0.418822535000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 70 coordinates: [ 0.581177465000000, 0.418822535000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 71 coordinates: [ 0.081177465000000, 0.918822535000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 72 coordinates: [ 0.581177465000000, 0.918822535000000, 0.602983330000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 73 coordinates: [ 0.252155865000000, 0.004311725000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 74 coordinates: [ 0.752155865000000, 0.004311725000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 75 coordinates: [ 0.252155865000000, 0.504311725000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 76 coordinates: [ 0.752155865000000, 0.504311725000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 77 coordinates: [ 0.170978395000000, 0.085489200000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 78 coordinates: [ 0.670978395000000, 0.085489200000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 79 coordinates: [ 0.170978395000000, 0.585489200000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 80 coordinates: [ 0.670978395000000, 0.585489200000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 81 coordinates: [ 0.495688275000000, 0.247844135000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 82 coordinates: [ 0.995688275000000, 0.247844135000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 83 coordinates: [ 0.495688275000000, 0.747844135000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 84 coordinates: [ 0.995688275000000, 0.747844135000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 85 coordinates: [ 0.252155865000000, 0.247844135000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 86 coordinates: [ 0.752155865000000, 0.247844135000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 87 coordinates: [ 0.252155865000000, 0.747844135000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 88 coordinates: [ 0.752155865000000, 0.747844135000000, 0.730350010000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 89 coordinates: [ 0.414510800000000, 0.329021605000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 90 coordinates: [ 0.914510800000000, 0.329021605000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 91 coordinates: [ 0.414510800000000, 0.829021605000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 92 coordinates: [ 0.914510800000000, 0.829021605000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 93 coordinates: [ 0.414510800000000, 0.085489200000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 94 coordinates: [ 0.914510800000000, 0.085489200000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 95 coordinates: [ 0.414510800000000, 0.585489200000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 96 coordinates: [ 0.914510800000000, 0.585489200000000, 0.936316660000000 ] mass: 78.960000 reduced_to: 45 - symbol: Pt # 97 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 98 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 99 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 100 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 101 coordinates: [ 0.333333335000000, 0.416666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 102 coordinates: [ 0.833333335000000, 0.416666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 103 coordinates: [ 0.333333335000000, 0.916666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 104 coordinates: [ 0.833333335000000, 0.916666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 105 coordinates: [ 0.083333335000000, 0.416666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 106 coordinates: [ 0.583333335000000, 0.416666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 107 coordinates: [ 0.083333335000000, 0.916666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 108 coordinates: [ 0.583333335000000, 0.916666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 109 coordinates: [ 0.083333335000000, 0.166666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 110 coordinates: [ 0.583333335000000, 0.166666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 111 coordinates: [ 0.083333335000000, 0.666666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 112 coordinates: [ 0.583333335000000, 0.666666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 113 coordinates: [ 0.333333335000000, 0.166666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 114 coordinates: [ 0.833333335000000, 0.166666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 115 coordinates: [ 0.333333335000000, 0.666666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 116 coordinates: [ 0.833333335000000, 0.666666665000000, 0.333333330000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 117 coordinates: [ 0.166666665000000, 0.083333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 118 coordinates: [ 0.666666665000000, 0.083333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 119 coordinates: [ 0.166666665000000, 0.583333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 120 coordinates: [ 0.666666665000000, 0.583333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 121 coordinates: [ 0.416666665000000, 0.083333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 122 coordinates: [ 0.916666665000000, 0.083333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 123 coordinates: [ 0.416666665000000, 0.583333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 124 coordinates: [ 0.916666665000000, 0.583333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 125 coordinates: [ 0.416666665000000, 0.333333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 126 coordinates: [ 0.916666665000000, 0.333333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 127 coordinates: [ 0.416666665000000, 0.833333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 128 coordinates: [ 0.916666665000000, 0.833333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 129 coordinates: [ 0.166666665000000, 0.333333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 130 coordinates: [ 0.666666665000000, 0.333333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 131 coordinates: [ 0.166666665000000, 0.833333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 132 coordinates: [ 0.666666665000000, 0.833333335000000, 0.666666670000000 ] mass: 195.084000 reduced_to: 97 - symbol: Pt # 133 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 134 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 135 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 136 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 101 - symbol: Pt # 137 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 138 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 139 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 140 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 105 - symbol: Pt # 141 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 142 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 143 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 109 - symbol: Pt # 144 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 195.084000 reduced_to: 109displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0091069900000000, -0.0000518600000000, 0.0004915000000000 ] - [ 0.0001650000000000, -0.0000000300000000, 0.0004780000000000 ] - [ 0.0000132900000000, -0.0000875400000000, 0.0004890000000000 ] - [ 0.0000134500000000, 0.0000876100000000, 0.0004665000000000 ] - [ 0.0009166200000000, 0.0006801300000000, -0.0009162700000000 ] - [ 0.0009245000000000, -0.0006880400000000, -0.0000329500000000 ] - [ 0.0000621800000000, 0.0000000300000000, -0.0004768500000000 ] - [ -0.0002642900000000, -0.0000016300000000, -0.0004774600000000 ] - [ 0.0000134400000000, 0.0000034300000000, 0.0004242700000000 ] - [ 0.0000133500000000, -0.0000034800000000, 0.0005302200000000 ] - [ 0.0000193600000000, -0.0000000300000000, 0.0004773100000000 ] - [ -0.0000328000000000, -0.0000000500000000, 0.0004772100000000 ] - [ 0.0000159300000000, 0.0000001300000000, -0.0004778700000000 ] - [ 0.0000107700000000, 0.0000000000000000, -0.0004777800000000 ] - [ 0.0000179400000000, 0.0000042200000000, -0.0005136000000000 ] - [ 0.0000178400000000, -0.0000040100000000, -0.0004420400000000 ] - [ 0.0000134100000000, -0.0000033100000000, 0.0005384900000000 ] - [ 0.0000132200000000, 0.0000034900000000, 0.0004157100000000 ] - [ -0.0000328300000000, 0.0000001700000000, 0.0004769400000000 ] - [ 0.0000192800000000, -0.0000000600000000, 0.0004770400000000 ] - [ 0.0000745500000000, -0.0000749500000000, -0.0003462700000000 ] - [ 0.0000736400000000, 0.0000745900000000, -0.0006080100000000 ] - [ -0.0000554300000000, 0.0000004100000000, -0.0004770700000000 ] - [ 0.0000407900000000, -0.0000000300000000, -0.0004775400000000 ] - [ 0.0006822800000000, -0.0085178600000000, 0.0082469000000000 ] - [ 0.0007044800000000, -0.0095460700000000, 0.0090663300000000 ] - [ 0.0000337700000000, -0.0090328200000000, 0.0086592600000000 ] - [ -0.0000433900000000, -0.0090327100000000, 0.0086597600000000 ] - [ -0.0077890600000000, -0.0045226800000000, -0.0086195800000000 ] - [ -0.0063082600000000, -0.0037553300000000, -0.0064919000000000 ] - [ -0.0078478000000000, -0.0045202400000000, -0.0086285500000000 ] - [ -0.0077963900000000, -0.0045263500000000, -0.0085722200000000 ] - [ 0.0078102700000000, 0.0038843500000000, 0.0085706100000000 ] - [ 0.0078974100000000, 0.0045407000000000, 0.0085761500000000 ] - [ 0.0080566000000000, 0.0044814500000000, 0.0089816900000000 ] - [ 0.0077865900000000, 0.0045211200000000, 0.0086085500000000 ] - [ -0.0077481700000000, 0.0044936300000000, 0.0087438800000000 ] - [ -0.0078321300000000, 0.0051576000000000, 0.0087456300000000 ] - [ -0.0075869300000000, 0.0045493200000000, 0.0083366300000000 ] - [ -0.0078590900000000, 0.0045126900000000, 0.0087111900000000 ] - [ 0.0000115700000000, 0.0089828400000000, -0.0086508700000000 ] - [ 0.0000117000000000, 0.0090819900000000, -0.0086692700000000 ] - [ 0.0002038300000000, 0.0090371400000000, -0.0086652300000000 ] - [ 0.0000419300000000, 0.0090327100000000, -0.0086601600000000 ] - [ 0.0093135400000000, -0.0052547100000000, -0.0107749600000000 ] - [ 0.0078565700000000, -0.0045115900000000, -0.0087002100000000 ] - [ 0.0077979000000000, -0.0045142900000000, -0.0086911300000000 ] - [ 0.0078497200000000, -0.0045083200000000, -0.0087472600000000 ] - [ -0.0002639100000000, -0.0090327900000000, 0.0086603400000000 ] - [ -0.0000064300000000, -0.0090331700000000, 0.0086602600000000 ] - [ 0.0001008500000000, -0.0090836400000000, 0.0087572700000000 ] - [ 0.0000989400000000, -0.0089838200000000, 0.0085636300000000 ] - [ -0.0078151800000000, -0.0045183100000000, -0.0086537500000000 ] - [ -0.0078295000000000, -0.0045192700000000, -0.0086640000000000 ] - [ -0.0078200100000000, -0.0045152100000000, -0.0086620200000000 ] - [ -0.0078237000000000, -0.0045243800000000, -0.0086560300000000 ] - [ 0.0080422600000000, 0.0047959900000000, 0.0083558100000000 ] - [ 0.0076091600000000, 0.0046018900000000, 0.0085968400000000 ] - [ 0.0078478400000000, 0.0045352400000000, 0.0086452900000000 ] - [ 0.0077958900000000, 0.0041778400000000, 0.0084995800000000 ] - [ -0.0076064300000000, 0.0042395600000000, 0.0089623700000000 ] - [ -0.0080392500000000, 0.0044315500000000, 0.0087235300000000 ] - [ -0.0078502200000000, 0.0048576500000000, 0.0088197000000000 ] - [ -0.0077988800000000, 0.0044992300000000, 0.0086742700000000 ] - [ 0.0000044000000000, 0.0090305300000000, -0.0086516100000000 ] - [ 0.0000045300000000, 0.0090351600000000, -0.0086683500000000 ] - [ -0.0000032500000000, 0.0090332000000000, -0.0086599600000000 ] - [ 0.0000118900000000, 0.0090327400000000, -0.0086599800000000 ] - [ 0.0078164400000000, -0.0045151800000000, -0.0086554300000000 ] - [ 0.0078308000000000, -0.0045158400000000, -0.0086655300000000 ] - [ 0.0078265300000000, -0.0045193700000000, -0.0086571800000000 ] - [ 0.0078223100000000, -0.0045096800000000, -0.0086633600000000 ] - [ 0.0000089700000000, -0.0090324600000000, 0.0086598200000000 ] - [ -0.0000042100000000, -0.0090320000000000, 0.0086599500000000 ] - [ -0.0000022400000000, -0.0090288100000000, 0.0086537200000000 ] - [ -0.0000023600000000, -0.0090355400000000, 0.0086662400000000 ] - [ -0.0078754600000000, -0.0043424800000000, -0.0081486900000000 ] - [ -0.0077685000000000, -0.0046316200000000, -0.0088301300000000 ] - [ -0.0080239200000000, -0.0042562800000000, -0.0085877100000000 ] - [ -0.0076807400000000, -0.0043991000000000, -0.0088650000000000 ] - [ 0.0078301500000000, 0.0045165300000000, 0.0086704800000000 ] - [ 0.0078130700000000, 0.0045208200000000, 0.0086544700000000 ] - [ 0.0078207400000000, 0.0045186000000000, 0.0086623200000000 ] - [ 0.0078230300000000, 0.0045111000000000, 0.0086608100000000 ] - [ -0.0078149800000000, 0.0045177200000000, 0.0086489200000000 ] - [ -0.0078318200000000, 0.0045132900000000, 0.0086648400000000 ] - [ -0.0078225500000000, 0.0045234000000000, 0.0086584600000000 ] - [ -0.0078243700000000, 0.0045154000000000, 0.0086570900000000 ] - [ -0.0003580400000000, 0.0090318700000000, -0.0086594000000000 ] - [ -0.0006525300000000, 0.0090312900000000, -0.0086584400000000 ] - [ 0.0000945600000000, 0.0092267800000000, -0.0086228900000000 ] - [ 0.0000945200000000, 0.0088406900000000, -0.0086950600000000 ] - [ 0.0077670600000000, -0.0046929300000000, -0.0091722300000000 ] - [ 0.0078758700000000, -0.0044033100000000, -0.0084914800000000 ] - [ 0.0079654900000000, -0.0046353100000000, -0.0084537300000000 ] - [ 0.0076227800000000, -0.0047773600000000, -0.0087319200000000 ] - [ 0.0000836000000000, 0.0002853000000000, 0.0000340200000000 ] - [ 0.0000826200000000, -0.0002892300000000, -0.0000334900000000 ] - [ 0.0001749100000000, 0.0000002500000000, -0.0000002900000000 ] - [ -0.0004145300000000, -0.0000000500000000, 0.0000004400000000 ] - [ 0.0000694500000000, -0.0005370300000000, 0.0001137900000000 ] - [ -0.0000232600000000, -0.0000086700000000, 0.0000165000000000 ] - [ -0.0001468500000000, 0.0001650600000000, -0.0000633400000000 ] - [ -0.0000383800000000, -0.0000380500000000, 0.0000568900000000 ] - [ -0.0000233000000000, 0.0000093000000000, -0.0000169200000000 ] - [ 0.0000722200000000, 0.0005349800000000, -0.0001121400000000 ] - [ -0.0001440800000000, -0.0001632900000000, 0.0000638400000000 ] - [ -0.0000380200000000, 0.0000379800000000, -0.0000574600000000 ] - [ 0.0002857600000000, 0.0001637200000000, 0.0001770700000000 ] - [ 0.0002837900000000, -0.0001618100000000, -0.0001760400000000 ] - [ -0.0000077500000000, 0.0000000700000000, -0.0000002500000000 ] - [ 0.0000276200000000, 0.0000005500000000, 0.0000000000000000 ] - [ -0.0007678300000000, -0.0000028900000000, -0.0000033400000000 ] - [ 0.0001072300000000, 0.0000000800000000, 0.0000001600000000 ] - [ -0.0000091800000000, -0.0000669200000000, -0.0000405200000000 ] - [ -0.0000090800000000, 0.0000674900000000, 0.0000411500000000 ] - [ -0.0000000800000000, 0.0000122800000000, -0.0000068800000000 ] - [ -0.0000010400000000, -0.0000052900000000, 0.0000070700000000 ] - [ 0.0000010600000000, -0.0000069900000000, 0.0000068300000000 ] - [ -0.0000007600000000, 0.0000083800000000, -0.0000044700000000 ] - [ -0.0000001800000000, -0.0000127100000000, 0.0000071800000000 ] - [ -0.0000008400000000, 0.0000049300000000, -0.0000063400000000 ] - [ -0.0000007000000000, -0.0000087800000000, 0.0000048500000000 ] - [ 0.0000011200000000, 0.0000067400000000, -0.0000065500000000 ] - [ -0.0000217500000000, -0.0000000800000000, 0.0000002300000000 ] - [ 0.0000129800000000, -0.0000001400000000, 0.0000002600000000 ] - [ -0.0000039600000000, 0.0000070400000000, 0.0000118100000000 ] - [ -0.0000038700000000, -0.0000071900000000, -0.0000113700000000 ] - [ 0.0000040800000000, -0.0000025100000000, 0.0000003100000000 ] - [ 0.0000040100000000, 0.0000021700000000, -0.0000009000000000 ] - [ 0.0000000100000000, -0.0000001400000000, -0.0000003000000000 ] - [ 0.0000086600000000, -0.0000001500000000, -0.0000002700000000 ] - [ 0.0003928300000000, -0.0004933000000000, -0.0000430000000000 ] - [ 0.0014808200000000, 0.0013544200000000, -0.0029876000000000 ] - [ -0.0000732400000000, 0.0004144800000000, 0.0000099300000000 ] - [ -0.0000201700000000, -0.0000483300000000, -0.0000584600000000 ] - [ 0.0014693000000000, -0.0013279600000000, 0.0029215900000000 ] - [ 0.0003992600000000, 0.0004946600000000, 0.0000463000000000 ] - [ -0.0000718900000000, -0.0004148200000000, -0.0000096300000000 ] - [ -0.0000199000000000, 0.0000480700000000, 0.0000576800000000 ] - [ -0.0008478100000000, 0.0000054800000000, 0.0000049600000000 ] - [ 0.0000634100000000, 0.0000001100000000, 0.0000000100000000 ] - [ 0.0002308600000000, 0.0000489100000000, -0.0000539500000000 ] - [ 0.0002301200000000, -0.0000480800000000, 0.0000548400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, -0.0206653100000000 ] - [ 0.0000000000000000, -0.0000129200000000, -0.0000397000000000 ] - [ 0.0000111900000000, 0.0000064600000000, -0.0000397000000000 ] - [ -0.0000111900000000, 0.0000064600000000, -0.0000397000000000 ] - [ -0.0004409900000000, -0.0002546000000000, -0.0010930500000000 ] - [ 0.0004409900000000, -0.0002546000000000, -0.0010930500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009455800000000 ] - [ 0.0000000000000000, 0.0005092100000000, -0.0010930500000000 ] - [ -0.0000615000000000, 0.0000355100000000, 0.0007823100000000 ] - [ 0.0000615000000000, 0.0000355100000000, 0.0007823100000000 ] - [ 0.0000000000000000, -0.0000710100000000, 0.0007823100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007371900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000867500000000 ] - [ 0.0000000000000000, 0.0000413100000000, -0.0001933500000000 ] - [ -0.0000357800000000, -0.0000206600000000, -0.0001933500000000 ] - [ 0.0000357800000000, -0.0000206600000000, -0.0001933500000000 ] - [ 0.0000528800000000, 0.0000305300000000, 0.0007821300000000 ] - [ -0.0000528800000000, 0.0000305300000000, 0.0007821300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0007375100000000 ] - [ 0.0000000000000000, -0.0000610600000000, 0.0007821300000000 ] - [ 0.0001308500000000, -0.0000755500000000, -0.0000869300000000 ] - [ -0.0001308500000000, -0.0000755500000000, -0.0000869300000000 ] - [ 0.0000000000000000, 0.0001510900000000, -0.0000869300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0002532300000000 ] - [ 0.0006471000000000, -0.0090836900000000, 0.0085318400000000 ] - [ -0.0006471000000000, -0.0090836900000000, 0.0085318400000000 ] - [ 0.0000000000000000, -0.0090352800000000, 0.0087175900000000 ] - [ 0.0000000000000000, -0.0089828600000000, 0.0088340400000000 ] - [ -0.0078509100000000, -0.0045270000000000, -0.0085345700000000 ] - [ -0.0052987900000000, -0.0030592600000000, -0.0062339700000000 ] - [ -0.0078459600000000, -0.0045355900000000, -0.0085345700000000 ] - [ -0.0077105300000000, -0.0044516700000000, -0.0086219300000000 ] - [ 0.0081902500000000, 0.0039814400000000, 0.0085318400000000 ] - [ 0.0078247800000000, 0.0045176400000000, 0.0087175900000000 ] - [ 0.0075431500000000, 0.0051022500000000, 0.0085318400000000 ] - [ 0.0077793800000000, 0.0044914300000000, 0.0088340400000000 ] - [ -0.0078247800000000, 0.0045176400000000, 0.0087175900000000 ] - [ -0.0081902500000000, 0.0039814400000000, 0.0085318400000000 ] - [ -0.0075431500000000, 0.0051022500000000, 0.0085318400000000 ] - [ -0.0077793800000000, 0.0044914300000000, 0.0088340400000000 ] - [ -0.0000049600000000, 0.0090625900000000, -0.0085345700000000 ] - [ 0.0000049600000000, 0.0090625900000000, -0.0085345700000000 ] - [ 0.0000000000000000, 0.0061185200000000, -0.0062339700000000 ] - [ 0.0000000000000000, 0.0089033500000000, -0.0086219300000000 ] - [ 0.0052987900000000, -0.0030592600000000, -0.0062339700000000 ] - [ 0.0078509100000000, -0.0045270000000000, -0.0085345700000000 ] - [ 0.0078459600000000, -0.0045355900000000, -0.0085345700000000 ] - [ 0.0077105300000000, -0.0044516700000000, -0.0086219300000000 ] - [ 0.0000000000000000, -0.0089800800000000, 0.0089970200000000 ] - [ 0.0000000000000000, -0.0089741200000000, 0.0086419700000000 ] - [ -0.0003193800000000, -0.0088723100000000, 0.0084479300000000 ] - [ 0.0003193800000000, -0.0088723100000000, 0.0084479300000000 ] - [ -0.0078505000000000, -0.0045280600000000, -0.0087035400000000 ] - [ -0.0078367100000000, -0.0045245200000000, -0.0087106300000000 ] - [ -0.0078466600000000, -0.0045347000000000, -0.0087035400000000 ] - [ -0.0078520600000000, -0.0045333900000000, -0.0087162900000000 ] - [ 0.0077769800000000, 0.0044900400000000, 0.0089970200000000 ] - [ 0.0075239600000000, 0.0047127400000000, 0.0084479300000000 ] - [ 0.0077718100000000, 0.0044870600000000, 0.0086419700000000 ] - [ 0.0078433300000000, 0.0041595700000000, 0.0084479300000000 ] - [ -0.0077769800000000, 0.0044900400000000, 0.0089970200000000 ] - [ -0.0075239600000000, 0.0047127400000000, 0.0084479300000000 ] - [ -0.0078433300000000, 0.0041595700000000, 0.0084479300000000 ] - [ -0.0077718100000000, 0.0044870600000000, 0.0086419700000000 ] - [ -0.0000038400000000, 0.0090627600000000, -0.0087035400000000 ] - [ 0.0000038400000000, 0.0090627600000000, -0.0087035400000000 ] - [ 0.0000000000000000, 0.0090490500000000, -0.0087106300000000 ] - [ 0.0000000000000000, 0.0090667800000000, -0.0087162900000000 ] - [ 0.0078367100000000, -0.0045245200000000, -0.0087106300000000 ] - [ 0.0078505000000000, -0.0045280600000000, -0.0087035400000000 ] - [ 0.0078466600000000, -0.0045347000000000, -0.0087035400000000 ] - [ 0.0078520600000000, -0.0045333900000000, -0.0087162900000000 ] - [ 0.0000000000000000, -0.0089862200000000, 0.0086029900000000 ] - [ 0.0000000000000000, -0.0090135900000000, 0.0086220900000000 ] - [ 0.0000027200000000, -0.0090043400000000, 0.0086038700000000 ] - [ -0.0000027200000000, -0.0090043400000000, 0.0086038700000000 ] - [ -0.0075109200000000, -0.0043364300000000, -0.0079578800000000 ] - [ -0.0078385900000000, -0.0044542100000000, -0.0086371800000000 ] - [ -0.0079247600000000, -0.0045753600000000, -0.0088169500000000 ] - [ -0.0077767600000000, -0.0045613100000000, -0.0086371800000000 ] - [ 0.0077822900000000, 0.0044931100000000, 0.0086029900000000 ] - [ 0.0077993500000000, 0.0044998100000000, 0.0086038700000000 ] - [ 0.0078060000000000, 0.0045067900000000, 0.0086220900000000 ] - [ 0.0077966300000000, 0.0045045300000000, 0.0086038700000000 ] - [ -0.0077822900000000, 0.0044931100000000, 0.0086029900000000 ] - [ -0.0077993500000000, 0.0044998100000000, 0.0086038700000000 ] - [ -0.0077966300000000, 0.0045045300000000, 0.0086038700000000 ] - [ -0.0078060000000000, 0.0045067900000000, 0.0086220900000000 ] - [ 0.0000000000000000, 0.0086728700000000, -0.0079578800000000 ] - [ 0.0000000000000000, 0.0091507300000000, -0.0088169500000000 ] - [ -0.0000618300000000, 0.0090155300000000, -0.0086371800000000 ] - [ 0.0000618300000000, 0.0090155300000000, -0.0086371800000000 ] - [ 0.0075109200000000, -0.0043364300000000, -0.0079578800000000 ] - [ 0.0078385900000000, -0.0044542100000000, -0.0086371800000000 ] - [ 0.0077767600000000, -0.0045613100000000, -0.0086371800000000 ] - [ 0.0079247600000000, -0.0045753600000000, -0.0088169500000000 ] - [ 0.0002337500000000, 0.0001349600000000, 0.0000862100000000 ] - [ -0.0002337500000000, 0.0001349600000000, 0.0000862100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001043100000000 ] - [ 0.0000000000000000, -0.0002699100000000, 0.0000862100000000 ] - [ 0.0000716000000000, 0.0004994000000000, -0.0000121500000000 ] - [ -0.0000953500000000, -0.0000550500000000, 0.0000318100000000 ] - [ 0.0004682900000000, -0.0001876900000000, -0.0000121500000000 ] - [ 0.0000426800000000, 0.0000246400000000, 0.0000308000000000 ] - [ 0.0000953500000000, -0.0000550500000000, 0.0000318100000000 ] - [ -0.0000716000000000, 0.0004994000000000, -0.0000121500000000 ] - [ -0.0004682900000000, -0.0001876900000000, -0.0000121500000000 ] - [ -0.0000426800000000, 0.0000246400000000, 0.0000308000000000 ] - [ -0.0003966900000000, -0.0003117100000000, -0.0000121500000000 ] - [ 0.0003966900000000, -0.0003117100000000, -0.0000121500000000 ] - [ 0.0000000000000000, 0.0001101000000000, 0.0000318100000000 ] - [ 0.0000000000000000, -0.0000492800000000, 0.0000308000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0004709000000000 ] - [ 0.0000000000000000, -0.0000038900000000, 0.0000794400000000 ] - [ 0.0000033700000000, 0.0000019400000000, 0.0000794400000000 ] - [ -0.0000033700000000, 0.0000019400000000, 0.0000794400000000 ] - [ 0.0001186200000000, 0.0000684900000000, -0.0000835100000000 ] - [ 0.0001063400000000, 0.0000708300000000, -0.0000687800000000 ] - [ 0.0001118900000000, 0.0000646000000000, -0.0000603700000000 ] - [ 0.0001145100000000, 0.0000566800000000, -0.0000687800000000 ] - [ -0.0001186200000000, 0.0000684900000000, -0.0000835100000000 ] - [ -0.0001063400000000, 0.0000708300000000, -0.0000687800000000 ] - [ -0.0001145100000000, 0.0000566800000000, -0.0000687800000000 ] - [ -0.0001118900000000, 0.0000646000000000, -0.0000603700000000 ] - [ 0.0000000000000000, -0.0001369700000000, -0.0000835100000000 ] - [ 0.0000000000000000, -0.0001291900000000, -0.0000603700000000 ] - [ -0.0000081700000000, -0.0001275100000000, -0.0000687800000000 ] - [ 0.0000081700000000, -0.0001275100000000, -0.0000687800000000 ] - [ 0.0000028900000000, -0.0000016700000000, -0.0001004600000000 ] - [ -0.0000028900000000, -0.0000016700000000, -0.0001004600000000 ] - [ 0.0000000000000000, 0.0000033400000000, -0.0001004600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000960100000000 ] - [ -0.0000517200000000, -0.0000851200000000, 0.0001263500000000 ] - [ -0.0035385500000000, -0.0020429900000000, 0.0036826900000000 ] - [ -0.0000995800000000, -0.0000022300000000, 0.0001263500000000 ] - [ -0.0000340100000000, -0.0000196300000000, -0.0000179800000000 ] - [ 0.0035385500000000, -0.0020429900000000, 0.0036826900000000 ] - [ 0.0000517200000000, -0.0000851200000000, 0.0001263500000000 ] - [ 0.0000995800000000, -0.0000022300000000, 0.0001263500000000 ] - [ 0.0000340100000000, -0.0000196300000000, -0.0000179800000000 ] - [ 0.0000000000000000, 0.0040859700000000, 0.0036826900000000 ] - [ 0.0000000000000000, 0.0000392700000000, -0.0000179800000000 ] - [ 0.0000478600000000, 0.0000873500000000, 0.0001263500000000 ] - [ -0.0000478600000000, 0.0000873500000000, 0.0001263500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000000000000000, 0.0000000000000000, 0.0216515300000000 ] - [ 0.0000000000000000, 0.0000130000000000, 0.0009945000000000 ] - [ -0.0000112600000000, -0.0000065000000000, 0.0009945000000000 ] - [ 0.0000112600000000, -0.0000065000000000, 0.0009945000000000 ] - [ 0.0004423400000000, 0.0002553800000000, 0.0001334700000000 ] - [ -0.0004423400000000, 0.0002553800000000, 0.0001334700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000116300000000 ] - [ 0.0000000000000000, -0.0005107700000000, 0.0001334700000000 ] - [ 0.0000612100000000, -0.0000353400000000, 0.0001744900000000 ] - [ -0.0000612100000000, -0.0000353400000000, 0.0001744900000000 ] - [ 0.0000000000000000, 0.0000706800000000, 0.0001744900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002193600000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0008679000000000 ] - [ 0.0000000000000000, -0.0000412800000000, -0.0007624800000000 ] - [ 0.0000357500000000, 0.0000206400000000, -0.0007624800000000 ] - [ -0.0000357500000000, 0.0000206400000000, -0.0007624800000000 ] - [ -0.0000530800000000, -0.0000306500000000, 0.0001743200000000 ] - [ 0.0000530800000000, -0.0000306500000000, 0.0001743200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0002196900000000 ] - [ 0.0000000000000000, 0.0000612900000000, 0.0001743200000000 ] - [ -0.0001309500000000, 0.0000756100000000, -0.0008678900000000 ] - [ 0.0001309500000000, 0.0000756100000000, -0.0008678900000000 ] - [ 0.0000000000000000, -0.0001512100000000, -0.0008678900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0007022100000000 ] - [ -0.0006554600000000, -0.0089809600000000, 0.0087899600000000 ] - [ 0.0006554600000000, -0.0089809600000000, 0.0087899600000000 ] - [ 0.0000000000000000, -0.0090325600000000, 0.0086026000000000 ] - [ 0.0000000000000000, -0.0090848400000000, 0.0084855700000000 ] - [ -0.0077951200000000, -0.0045062700000000, -0.0087848200000000 ] - [ -0.0102764000000000, -0.0059330800000000, -0.0110111300000000 ] - [ -0.0078001000000000, -0.0044976400000000, -0.0087848200000000 ] - [ -0.0079354200000000, -0.0045815200000000, -0.0086979600000000 ] - [ 0.0074500100000000, 0.0050581200000000, 0.0087899600000000 ] - [ 0.0078224300000000, 0.0045162800000000, 0.0086026000000000 ] - [ 0.0081054700000000, 0.0039228300000000, 0.0087899600000000 ] - [ 0.0078677100000000, 0.0045424200000000, 0.0084855700000000 ] - [ -0.0078224300000000, 0.0045162800000000, 0.0086026000000000 ] - [ -0.0074500100000000, 0.0050581200000000, 0.0087899600000000 ] - [ -0.0081054700000000, 0.0039228300000000, 0.0087899600000000 ] - [ -0.0078677100000000, 0.0045424200000000, 0.0084855700000000 ] - [ 0.0000049800000000, 0.0090039100000000, -0.0087848200000000 ] - [ -0.0000049800000000, 0.0090039100000000, -0.0087848200000000 ] - [ 0.0000000000000000, 0.0118661700000000, -0.0110111300000000 ] - [ 0.0000000000000000, 0.0091630400000000, -0.0086979600000000 ] - [ 0.0102764000000000, -0.0059330800000000, -0.0110111300000000 ] - [ 0.0077951200000000, -0.0045062700000000, -0.0087848200000000 ] - [ 0.0078001000000000, -0.0044976400000000, -0.0087848200000000 ] - [ 0.0079354200000000, -0.0045815200000000, -0.0086979600000000 ] - [ 0.0000000000000000, -0.0090846100000000, 0.0083250800000000 ] - [ 0.0000000000000000, -0.0090930900000000, 0.0086784800000000 ] - [ 0.0003200600000000, -0.0091949500000000, 0.0088720300000000 ] - [ -0.0003200600000000, -0.0091949500000000, 0.0088720300000000 ] - [ -0.0077959700000000, -0.0045054500000000, -0.0086170000000000 ] - [ -0.0078098300000000, -0.0045090100000000, -0.0086097200000000 ] - [ -0.0077998200000000, -0.0044987800000000, -0.0086170000000000 ] - [ -0.0077944400000000, -0.0045001200000000, -0.0086041900000000 ] - [ 0.0078675000000000, 0.0045423000000000, 0.0083250800000000 ] - [ 0.0081230900000000, 0.0043202900000000, 0.0088720300000000 ] - [ 0.0078748500000000, 0.0045465500000000, 0.0086784800000000 ] - [ 0.0078030300000000, 0.0048746500000000, 0.0088720300000000 ] - [ -0.0078675000000000, 0.0045423000000000, 0.0083250800000000 ] - [ -0.0081230900000000, 0.0043202900000000, 0.0088720300000000 ] - [ -0.0078030300000000, 0.0048746500000000, 0.0088720300000000 ] - [ -0.0078748500000000, 0.0045465500000000, 0.0086784800000000 ] - [ 0.0000038500000000, 0.0090042300000000, -0.0086170000000000 ] - [ -0.0000038500000000, 0.0090042300000000, -0.0086170000000000 ] - [ 0.0000000000000000, 0.0090180200000000, -0.0086097200000000 ] - [ 0.0000000000000000, 0.0090002500000000, -0.0086041900000000 ] - [ 0.0078098300000000, -0.0045090100000000, -0.0086097200000000 ] - [ 0.0077959700000000, -0.0045054500000000, -0.0086170000000000 ] - [ 0.0077998200000000, -0.0044987800000000, -0.0086170000000000 ] - [ 0.0077944400000000, -0.0045001200000000, -0.0086041900000000 ] - [ 0.0000000000000000, -0.0090797600000000, 0.0087173700000000 ] - [ 0.0000000000000000, -0.0090523000000000, 0.0086980500000000 ] - [ -0.0000027200000000, -0.0090616700000000, 0.0087162000000000 ] - [ 0.0000027200000000, -0.0090616700000000, 0.0087162000000000 ] - [ -0.0081386600000000, -0.0046988600000000, -0.0093678900000000 ] - [ -0.0078078100000000, -0.0045788100000000, -0.0086832700000000 ] - [ -0.0077241100000000, -0.0044595200000000, -0.0085043500000000 ] - [ -0.0078692700000000, -0.0044723600000000, -0.0086832700000000 ] - [ 0.0078633000000000, 0.0045398800000000, 0.0087173700000000 ] - [ 0.0078462700000000, 0.0045331900000000, 0.0087162000000000 ] - [ 0.0078395200000000, 0.0045261500000000, 0.0086980500000000 ] - [ 0.0078490000000000, 0.0045284800000000, 0.0087162000000000 ] - [ -0.0078633000000000, 0.0045398800000000, 0.0087173700000000 ] - [ -0.0078462700000000, 0.0045331900000000, 0.0087162000000000 ] - [ -0.0078490000000000, 0.0045284800000000, 0.0087162000000000 ] - [ -0.0078395200000000, 0.0045261500000000, 0.0086980500000000 ] - [ 0.0000000000000000, 0.0093977200000000, -0.0093678900000000 ] - [ 0.0000000000000000, 0.0089190300000000, -0.0085043500000000 ] - [ 0.0000614600000000, 0.0090511600000000, -0.0086832700000000 ] - [ -0.0000614600000000, 0.0090511600000000, -0.0086832700000000 ] - [ 0.0081386600000000, -0.0046988600000000, -0.0093678900000000 ] - [ 0.0078078100000000, -0.0045788100000000, -0.0086832700000000 ] - [ 0.0078692700000000, -0.0044723600000000, -0.0086832700000000 ] - [ 0.0077241100000000, -0.0044595200000000, -0.0085043500000000 ] - [ -0.0002348400000000, -0.0001355800000000, -0.0000857100000000 ] - [ 0.0002348400000000, -0.0001355800000000, -0.0000857100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001034500000000 ] - [ 0.0000000000000000, 0.0002711700000000, -0.0000857100000000 ] - [ -0.0000731300000000, -0.0005021700000000, 0.0000149800000000 ] - [ 0.0000950000000000, 0.0000548500000000, -0.0000323200000000 ] - [ -0.0004714600000000, 0.0001877500000000, 0.0000149800000000 ] - [ -0.0000435500000000, -0.0000251400000000, -0.0000309700000000 ] - [ -0.0000950000000000, 0.0000548500000000, -0.0000323200000000 ] - [ 0.0000731300000000, -0.0005021700000000, 0.0000149800000000 ] - [ 0.0004714600000000, 0.0001877500000000, 0.0000149800000000 ] - [ 0.0000435500000000, -0.0000251400000000, -0.0000309700000000 ] - [ 0.0003983300000000, 0.0003144200000000, 0.0000149800000000 ] - [ -0.0003983300000000, 0.0003144200000000, 0.0000149800000000 ] - [ 0.0000000000000000, -0.0001096900000000, -0.0000323200000000 ] - [ 0.0000000000000000, 0.0000502900000000, -0.0000309700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0004366400000000 ] - [ 0.0000000000000000, 0.0000043200000000, -0.0000790300000000 ] - [ -0.0000037400000000, -0.0000021600000000, -0.0000790300000000 ] - [ 0.0000037400000000, -0.0000021600000000, -0.0000790300000000 ] - [ -0.0001183300000000, -0.0000683200000000, 0.0000836700000000 ] - [ -0.0001060400000000, -0.0000707900000000, 0.0000696700000000 ] - [ -0.0001115600000000, -0.0000644100000000, 0.0000605000000000 ] - [ -0.0001143300000000, -0.0000564400000000, 0.0000696700000000 ] - [ 0.0001183300000000, -0.0000683200000000, 0.0000836700000000 ] - [ 0.0001060400000000, -0.0000707900000000, 0.0000696700000000 ] - [ 0.0001143300000000, -0.0000564400000000, 0.0000696700000000 ] - [ 0.0001115600000000, -0.0000644100000000, 0.0000605000000000 ] - [ 0.0000000000000000, 0.0001366300000000, 0.0000836700000000 ] - [ 0.0000000000000000, 0.0001288100000000, 0.0000605000000000 ] - [ 0.0000082900000000, 0.0001272300000000, 0.0000696700000000 ] - [ -0.0000082900000000, 0.0001272300000000, 0.0000696700000000 ] - [ -0.0000031100000000, 0.0000018000000000, 0.0000994600000000 ] - [ 0.0000031100000000, 0.0000018000000000, 0.0000994600000000 ] - [ 0.0000000000000000, -0.0000035900000000, 0.0000994600000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0000951000000000 ] - [ 0.0000522200000000, 0.0000825500000000, -0.0001259400000000 ] - [ 0.0036464000000000, 0.0021052500000000, -0.0037840300000000 ] - [ 0.0000976000000000, 0.0000039500000000, -0.0001259400000000 ] - [ 0.0000343300000000, 0.0000198200000000, 0.0000185500000000 ] - [ -0.0036464000000000, 0.0021052500000000, -0.0037840300000000 ] - [ -0.0000522200000000, 0.0000825500000000, -0.0001259400000000 ] - [ -0.0000976000000000, 0.0000039500000000, -0.0001259400000000 ] - [ -0.0000343300000000, 0.0000198200000000, 0.0000185500000000 ] - [ 0.0000000000000000, -0.0042105000000000, -0.0037840300000000 ] - [ 0.0000000000000000, -0.0000396400000000, 0.0000185500000000 ] - [ -0.0000453800000000, -0.0000864900000000, -0.0001259400000000 ] - [ 0.0000453800000000, -0.0000864900000000, -0.0001259400000000 ]- atom: 25 displacement: [ -0.0049999999958319, 0.0086602540402508, 0.0000000000000000 ] forces: - [ 0.0000952000000000, 0.0000437600000000, 0.0001067400000000 ] - [ -0.0007913400000000, -0.0001907100000000, 0.0007619300000000 ] - [ -0.0000161800000000, 0.0000772300000000, 0.0004769000000000 ] - [ 0.0000206300000000, -0.0000293200000000, 0.0005223500000000 ] - [ -0.0001065500000000, 0.0016640600000000, -0.0029425700000000 ] - [ -0.0000201800000000, 0.0000185900000000, -0.0005892300000000 ] - [ -0.0000489500000000, 0.0000105900000000, -0.0004475100000000 ] - [ 0.0000374200000000, -0.0000076400000000, -0.0004547100000000 ] - [ -0.0000052500000000, 0.0000067700000000, 0.0005179200000000 ] - [ 0.0000014800000000, -0.0000005700000000, 0.0004942600000000 ] - [ 0.0000035700000000, -0.0000082100000000, 0.0005007700000000 ] - [ -0.0000024800000000, -0.0000004000000000, 0.0005035000000000 ] - [ 0.0000004000000000, 0.0000037600000000, -0.0004545900000000 ] - [ -0.0000036900000000, 0.0000067900000000, -0.0004507800000000 ] - [ -0.0000055900000000, -0.0000045000000000, -0.0004493300000000 ] - [ 0.0000019500000000, -0.0000070500000000, -0.0004643600000000 ] - [ 0.0001312200000000, 0.0003275400000000, 0.0005218800000000 ] - [ 0.0000027500000000, 0.0000298200000000, 0.0005286300000000 ] - [ -0.0000934900000000, -0.0003016500000000, 0.0007759200000000 ] - [ -0.0000069900000000, -0.0000353300000000, 0.0004576900000000 ] - [ 0.0001835300000000, 0.0000411200000000, -0.0007921200000000 ] - [ 0.0003258500000000, -0.0000429900000000, -0.0003773800000000 ] - [ 0.0001203500000000, 0.0001309200000000, -0.0004624200000000 ] - [ -0.0002132100000000, 0.0000405000000000, -0.0005238300000000 ] - [ 0.0568343900000000, -0.0960149600000000, 0.0132489700000000 ] - [ -0.0001723300000000, -0.0091725000000000, 0.0088793100000000 ] - [ -0.0003157900000000, -0.0083007300000000, 0.0088469100000000 ] - [ 0.0003216600000000, -0.0086684500000000, 0.0085293200000000 ] - [ -0.0079290600000000, -0.0045682800000000, -0.0087005800000000 ] - [ -0.0078525300000000, -0.0045209800000000, -0.0086638500000000 ] - [ -0.0078524700000000, -0.0045190400000000, -0.0086644100000000 ] - [ -0.0078320900000000, -0.0045259300000000, -0.0086664800000000 ] - [ 0.0091129400000000, 0.0055686100000000, 0.0081409300000000 ] - [ 0.0079937900000000, 0.0044020700000000, 0.0082532100000000 ] - [ 0.0079945400000000, 0.0044032800000000, 0.0088897500000000 ] - [ 0.0099475200000000, 0.0061764000000000, 0.0078217600000000 ] - [ -0.0094040700000000, 0.0101049000000000, 0.0099650400000000 ] - [ -0.0078106900000000, 0.0045144700000000, 0.0085808100000000 ] - [ -0.0103169500000000, 0.0076374600000000, 0.0078424700000000 ] - [ -0.0078059600000000, 0.0045158500000000, 0.0086013200000000 ] - [ 0.0000319300000000, 0.0091257300000000, -0.0086323500000000 ] - [ 0.0000030500000000, 0.0090402100000000, -0.0086556200000000 ] - [ -0.0000776000000000, 0.0091091800000000, -0.0087083100000000 ] - [ 0.0000167000000000, 0.0090545500000000, -0.0086843300000000 ] - [ 0.0079203200000000, -0.0047566600000000, -0.0087372200000000 ] - [ 0.0078399900000000, -0.0045194800000000, -0.0086640200000000 ] - [ 0.0078355800000000, -0.0045324400000000, -0.0086483500000000 ] - [ 0.0078414500000000, -0.0045186600000000, -0.0086670600000000 ] - [ 0.0000256900000000, -0.0090401300000000, 0.0086672600000000 ] - [ 0.0000020500000000, -0.0090390400000000, 0.0086478500000000 ] - [ -0.0000251100000000, -0.0089543000000000, 0.0086436800000000 ] - [ 0.0000011200000000, -0.0090371200000000, 0.0086841500000000 ] - [ -0.0078210700000000, -0.0045056700000000, -0.0086663900000000 ] - [ -0.0078260600000000, -0.0044949500000000, -0.0086310500000000 ] - [ -0.0078806300000000, -0.0045615800000000, -0.0086124800000000 ] - [ -0.0078211300000000, -0.0045253400000000, -0.0086855900000000 ] - [ 0.0078109700000000, 0.0045126900000000, 0.0087034700000000 ] - [ 0.0077431600000000, 0.0044889500000000, 0.0087027200000000 ] - [ 0.0077959800000000, 0.0045247000000000, 0.0086634500000000 ] - [ 0.0078269800000000, 0.0045161600000000, 0.0086690300000000 ] - [ -0.0077880700000000, 0.0045146100000000, 0.0086789800000000 ] - [ -0.0078191000000000, 0.0045265200000000, 0.0086729700000000 ] - [ -0.0077991600000000, 0.0044289700000000, 0.0086169900000000 ] - [ -0.0078277400000000, 0.0045142200000000, 0.0086660900000000 ] - [ -0.0000072100000000, 0.0090466200000000, -0.0086524600000000 ] - [ 0.0000240900000000, 0.0090822300000000, -0.0086258900000000 ] - [ 0.0000156100000000, 0.0090121300000000, -0.0086865300000000 ] - [ -0.0000237600000000, 0.0090345200000000, -0.0087017500000000 ] - [ 0.0078292700000000, -0.0045060200000000, -0.0086583400000000 ] - [ 0.0078054200000000, -0.0044605900000000, -0.0086720200000000 ] - [ 0.0078125600000000, -0.0045158200000000, -0.0086706700000000 ] - [ 0.0078900900000000, -0.0046100800000000, -0.0086469600000000 ] - [ 0.0000122500000000, -0.0090317800000000, 0.0086616900000000 ] - [ 0.0000143600000000, -0.0090454600000000, 0.0086767200000000 ] - [ 0.0000008900000000, -0.0090360000000000, 0.0086583200000000 ] - [ -0.0000254500000000, -0.0089532100000000, 0.0086456600000000 ] - [ -0.0135521900000000, -0.0031379600000000, -0.0027661600000000 ] - [ -0.0078929500000000, -0.0042540800000000, -0.0084431300000000 ] - [ -0.0078959300000000, -0.0044844900000000, -0.0088531900000000 ] - [ -0.0077334800000000, -0.0049356700000000, -0.0090020900000000 ] - [ 0.0077948800000000, 0.0045045700000000, 0.0086572000000000 ] - [ 0.0078098700000000, 0.0045191400000000, 0.0086444700000000 ] - [ 0.0078259800000000, 0.0045201300000000, 0.0086637600000000 ] - [ 0.0077429800000000, 0.0045222700000000, 0.0087102200000000 ] - [ -0.0078130000000000, 0.0045293000000000, 0.0086464300000000 ] - [ -0.0078152400000000, 0.0044192100000000, 0.0085880200000000 ] - [ -0.0078237100000000, 0.0045162800000000, 0.0086585200000000 ] - [ -0.0077590600000000, 0.0045308700000000, 0.0087233300000000 ] - [ 0.0021621900000000, 0.0057040400000000, -0.0080913300000000 ] - [ -0.0076791600000000, 0.0113605000000000, -0.0156921300000000 ] - [ -0.0000239000000000, 0.0089471600000000, -0.0085893400000000 ] - [ 0.0017974200000000, 0.0110128500000000, -0.0034377800000000 ] - [ 0.0078307500000000, -0.0044707800000000, -0.0084428800000000 ] - [ 0.0095233800000000, -0.0067403800000000, -0.0087651600000000 ] - [ 0.0076295300000000, -0.0045898800000000, -0.0086895700000000 ] - [ 0.0081441700000000, -0.0048666700000000, -0.0084208000000000 ] - [ -0.0054862900000000, 0.0367135600000000, 0.0238857400000000 ] - [ -0.0000063600000000, 0.0001579100000000, -0.0001076000000000 ] - [ 0.0007652600000000, 0.0002403300000000, 0.0012807500000000 ] - [ -0.0004412600000000, -0.0000865600000000, 0.0006105800000000 ] - [ -0.0000741400000000, 0.0001295900000000, -0.0000506200000000 ] - [ -0.0000009800000000, -0.0000010600000000, -0.0000137900000000 ] - [ 0.0000388100000000, -0.0000682500000000, -0.0000170500000000 ] - [ 0.0000450800000000, 0.0000097600000000, -0.0000897400000000 ] - [ 0.0000333200000000, 0.0000021900000000, -0.0000409800000000 ] - [ -0.0000036300000000, 0.0000001900000000, -0.0000111800000000 ] - [ -0.0000420800000000, 0.0000124800000000, -0.0000945300000000 ] - [ 0.0000155800000000, -0.0000176500000000, -0.0000167000000000 ] - [ 0.0000071900000000, -0.0000302200000000, -0.0001772900000000 ] - [ 0.0000137800000000, 0.0000121500000000, -0.0000183700000000 ] - [ 0.0000276900000000, 0.0000115600000000, -0.0000095300000000 ] - [ -0.0000253500000000, 0.0000028300000000, -0.0000109900000000 ] - [ -0.0000219100000000, 0.0000461000000000, 0.0000342900000000 ] - [ 0.0000366400000000, 0.0000518600000000, 0.0000526000000000 ] - [ -0.0000020800000000, -0.0000657800000000, 0.0000344200000000 ] - [ 0.0000061000000000, 0.0000004300000000, 0.0000079900000000 ] - [ 0.0000089000000000, -0.0000049700000000, -0.0000021400000000 ] - [ -0.0000395600000000, 0.0001022000000000, -0.0000567900000000 ] - [ 0.0000246400000000, 0.0000162800000000, -0.0000302400000000 ] - [ 0.0000435800000000, -0.0000870900000000, 0.0000277600000000 ] - [ -0.0000044700000000, 0.0000031900000000, -0.0000478600000000 ] - [ 0.0000137300000000, 0.0000115100000000, 0.0000061400000000 ] - [ -0.0000012000000000, -0.0000085300000000, 0.0000039000000000 ] - [ -0.0000447300000000, -0.0000491000000000, -0.0000125200000000 ] - [ -0.0000060900000000, -0.0000110500000000, -0.0000075400000000 ] - [ -0.0000200000000000, -0.0000415200000000, -0.0000487600000000 ] - [ -0.0000111600000000, 0.0000111500000000, -0.0000307600000000 ] - [ 0.0000137800000000, 0.0000361500000000, -0.0000011600000000 ] - [ -0.0000017400000000, -0.0000145200000000, -0.0000236500000000 ] - [ 0.0000363300000000, -0.0000851500000000, -0.0000346700000000 ] - [ 0.0000849700000000, 0.0000742000000000, 0.0000157700000000 ] - [ -0.0000786500000000, 0.0000728700000000, 0.0000389200000000 ] - [ -0.0388080600000000, 0.0252334500000000, -0.0270295900000000 ] - [ 0.0008111000000000, 0.0001240200000000, -0.0003434500000000 ] - [ -0.0015990500000000, -0.0005805600000000, -0.0020003300000000 ] - [ -0.0000147200000000, 0.0000544500000000, -0.0000672600000000 ] - [ -0.0042146100000000, 0.0110044000000000, -0.0012760500000000 ] - [ -0.0009234700000000, -0.0004182000000000, 0.0005254300000000 ] - [ 0.0001016500000000, -0.0000085800000000, -0.0001089900000000 ] - [ 0.0012195400000000, 0.0002691200000000, -0.0014310400000000 ] - [ 0.0003727300000000, 0.0001915300000000, 0.0002534700000000 ] - [ -0.0000866500000000, -0.0001765700000000, 0.0000263100000000 ] - [ 0.0001738900000000, 0.0007289000000000, 0.0001603200000000 ] - [ -0.0000893600000000, 0.0001317300000000, 0.0001325900000000 ]- atom: 25 displacement: [ 0.0049999999958319, -0.0086602540402508, 0.0000000000000000 ] forces: - [ -0.0001014600000000, -0.0000454600000000, 0.0008468600000000 ] - [ 0.0007931200000000, 0.0001807700000000, 0.0001998100000000 ] - [ 0.0000185700000000, -0.0000763400000000, 0.0004797400000000 ] - [ -0.0000218600000000, 0.0000286700000000, 0.0004338500000000 ] - [ 0.0000957800000000, -0.0016877300000000, 0.0020343900000000 ] - [ 0.0000205000000000, -0.0000182400000000, -0.0003641200000000 ] - [ 0.0000470900000000, -0.0000102100000000, -0.0005029400000000 ] - [ -0.0000380800000000, 0.0000076500000000, -0.0005002300000000 ] - [ 0.0000054400000000, -0.0000070200000000, 0.0004364600000000 ] - [ -0.0000011900000000, 0.0000002700000000, 0.0004603100000000 ] - [ -0.0000033100000000, 0.0000081300000000, 0.0004536700000000 ] - [ 0.0000027600000000, 0.0000004300000000, 0.0004508300000000 ] - [ -0.0000004900000000, -0.0000036800000000, -0.0005010300000000 ] - [ 0.0000035300000000, -0.0000068100000000, -0.0005050700000000 ] - [ 0.0000054600000000, 0.0000047000000000, -0.0005064300000000 ] - [ -0.0000020600000000, 0.0000071700000000, -0.0004911800000000 ] - [ -0.0001319200000000, -0.0003292400000000, 0.0004309500000000 ] - [ -0.0000027800000000, -0.0000300200000000, 0.0004252600000000 ] - [ 0.0000933000000000, 0.0003020100000000, 0.0001765900000000 ] - [ 0.0000078400000000, 0.0000347500000000, 0.0004978700000000 ] - [ -0.0001755500000000, -0.0000407700000000, -0.0001646900000000 ] - [ -0.0003271500000000, 0.0000439400000000, -0.0005782100000000 ] - [ -0.0001208200000000, -0.0001309500000000, -0.0004933500000000 ] - [ 0.0002147900000000, -0.0000405400000000, -0.0004312800000000 ] - [ -0.0550583900000000, 0.0788654700000000, 0.0062711100000000 ] - [ 0.0001774300000000, -0.0088975900000000, 0.0084455800000000 ] - [ 0.0003147100000000, -0.0097627500000000, 0.0084756800000000 ] - [ -0.0003230600000000, -0.0093946900000000, 0.0087943900000000 ] - [ -0.0077187000000000, -0.0044666700000000, -0.0086178500000000 ] - [ -0.0077921300000000, -0.0045146600000000, -0.0086550900000000 ] - [ -0.0077920100000000, -0.0045162000000000, -0.0086551800000000 ] - [ -0.0078127200000000, -0.0045099400000000, -0.0086530800000000 ] - [ 0.0065404500000000, 0.0034337900000000, 0.0091765800000000 ] - [ 0.0076502800000000, 0.0046354300000000, 0.0090708800000000 ] - [ 0.0076515400000000, 0.0046317100000000, 0.0084290700000000 ] - [ 0.0056629400000000, 0.0028591300000000, 0.0095192800000000 ] - [ -0.0062683900000000, -0.0009846900000000, 0.0073727000000000 ] - [ -0.0078369400000000, 0.0045187700000000, 0.0087328400000000 ] - [ -0.0053020100000000, 0.0013470100000000, 0.0094658400000000 ] - [ -0.0078367000000000, 0.0045175000000000, 0.0087156600000000 ] - [ -0.0000295400000000, 0.0089405900000000, -0.0086881000000000 ] - [ -0.0000004600000000, 0.0090250100000000, -0.0086648800000000 ] - [ 0.0000807800000000, 0.0089554000000000, -0.0086111000000000 ] - [ -0.0000146800000000, 0.0090103100000000, -0.0086352800000000 ] - [ 0.0077270800000000, -0.0042768800000000, -0.0085831400000000 ] - [ 0.0078073300000000, -0.0045141000000000, -0.0086554900000000 ] - [ 0.0078119300000000, -0.0045014500000000, -0.0086711800000000 ] - [ 0.0078057500000000, -0.0045150500000000, -0.0086519500000000 ] - [ -0.0000274900000000, -0.0090265800000000, 0.0086526600000000 ] - [ -0.0000034600000000, -0.0090277400000000, 0.0086720100000000 ] - [ 0.0000235200000000, -0.0091122300000000, 0.0086774800000000 ] - [ -0.0000030700000000, -0.0090294600000000, 0.0086362100000000 ] - [ -0.0078243600000000, -0.0045296900000000, -0.0086531700000000 ] - [ -0.0078194200000000, -0.0045405700000000, -0.0086891600000000 ] - [ -0.0077649000000000, -0.0044742900000000, -0.0087073500000000 ] - [ -0.0078242900000000, -0.0045100100000000, -0.0086340000000000 ] - [ 0.0078351700000000, 0.0045223800000000, 0.0086160900000000 ] - [ 0.0079014700000000, 0.0045456900000000, 0.0086180400000000 ] - [ 0.0078503200000000, 0.0045117100000000, 0.0086566300000000 ] - [ 0.0078191700000000, 0.0045199700000000, 0.0086505500000000 ] - [ -0.0078595400000000, 0.0045190300000000, 0.0086399500000000 ] - [ -0.0078288700000000, 0.0045072500000000, 0.0086456200000000 ] - [ -0.0078489700000000, 0.0046047200000000, 0.0087019500000000 ] - [ -0.0078193800000000, 0.0045194800000000, 0.0086538100000000 ] - [ 0.0000091400000000, 0.0090192500000000, -0.0086675600000000 ] - [ -0.0000222700000000, 0.0089839500000000, -0.0086943500000000 ] - [ -0.0000135700000000, 0.0090544100000000, -0.0086335800000000 ] - [ 0.0000256900000000, 0.0090312600000000, -0.0086183600000000 ] - [ 0.0078176300000000, -0.0045275100000000, -0.0086609700000000 ] - [ 0.0078414400000000, -0.0045731200000000, -0.0086475100000000 ] - [ 0.0078348100000000, -0.0045177000000000, -0.0086486500000000 ] - [ 0.0077564800000000, -0.0044232900000000, -0.0086727400000000 ] - [ -0.0000151000000000, -0.0090330900000000, 0.0086586500000000 ] - [ -0.0000169500000000, -0.0090190000000000, 0.0086436200000000 ] - [ -0.0000033700000000, -0.0090284800000000, 0.0086620200000000 ] - [ 0.0000232300000000, -0.0091111900000000, 0.0086744300000000 ] - [ -0.0020835700000000, -0.0058765200000000, -0.0146001700000000 ] - [ -0.0077506000000000, -0.0047828700000000, -0.0088741300000000 ] - [ -0.0077531400000000, -0.0045453800000000, -0.0084713400000000 ] - [ -0.0079055300000000, -0.0040986300000000, -0.0083246200000000 ] - [ 0.0078490100000000, 0.0045306400000000, 0.0086627200000000 ] - [ 0.0078341200000000, 0.0045162500000000, 0.0086749600000000 ] - [ 0.0078179500000000, 0.0045149400000000, 0.0086560000000000 ] - [ 0.0079010900000000, 0.0045132800000000, 0.0086096000000000 ] - [ -0.0078335000000000, 0.0045037400000000, 0.0086730200000000 ] - [ -0.0078310600000000, 0.0046144200000000, 0.0087318100000000 ] - [ -0.0078231400000000, 0.0045170900000000, 0.0086607700000000 ] - [ -0.0078872100000000, 0.0045023500000000, 0.0085963700000000 ] - [ -0.0021539600000000, 0.0123636500000000, -0.0092095000000000 ] - [ 0.0075692600000000, 0.0067240000000000, -0.0016886600000000 ] - [ 0.0000251400000000, 0.0091186600000000, -0.0087308500000000 ] - [ -0.0018320300000000, 0.0069191200000000, -0.0139753000000000 ] - [ 0.0078124900000000, -0.0045633300000000, -0.0088755000000000 ] - [ 0.0061605500000000, -0.0022928000000000, -0.0085339600000000 ] - [ 0.0080160400000000, -0.0044485500000000, -0.0086239600000000 ] - [ 0.0075048400000000, -0.0041693500000000, -0.0088977300000000 ] - [ 0.0055434800000000, -0.0381931800000000, -0.0248050500000000 ] - [ 0.0000064000000000, -0.0001571500000000, 0.0001071600000000 ] - [ -0.0007787800000000, -0.0002336400000000, -0.0012878100000000 ] - [ 0.0004367300000000, 0.0000844400000000, -0.0006089000000000 ] - [ 0.0000733000000000, -0.0001295300000000, 0.0000498800000000 ] - [ 0.0000005600000000, 0.0000014400000000, 0.0000130400000000 ] - [ -0.0000399300000000, 0.0000689400000000, 0.0000163700000000 ] - [ -0.0000465000000000, -0.0000100100000000, 0.0000907800000000 ] - [ -0.0000333800000000, -0.0000029400000000, 0.0000405400000000 ] - [ 0.0000034500000000, -0.0000003900000000, 0.0000111400000000 ] - [ 0.0000430300000000, -0.0000125400000000, 0.0000956700000000 ] - [ -0.0000151800000000, 0.0000180300000000, 0.0000159000000000 ] - [ -0.0000073500000000, 0.0000318200000000, 0.0001774000000000 ] - [ -0.0000144300000000, -0.0000114300000000, 0.0000176000000000 ] - [ -0.0000283000000000, -0.0000116500000000, 0.0000083900000000 ] - [ 0.0000251300000000, -0.0000027500000000, 0.0000104900000000 ] - [ 0.0000205700000000, -0.0000460000000000, -0.0000343500000000 ] - [ -0.0000349200000000, -0.0000507700000000, -0.0000501800000000 ] - [ 0.0000017400000000, 0.0000654300000000, -0.0000333400000000 ] - [ -0.0000070700000000, 0.0000000100000000, -0.0000074600000000 ] - [ -0.0000086600000000, 0.0000045300000000, 0.0000024100000000 ] - [ 0.0000400600000000, -0.0001031900000000, 0.0000571100000000 ] - [ -0.0000243000000000, -0.0000169200000000, 0.0000307800000000 ] - [ -0.0000429200000000, 0.0000868600000000, -0.0000270600000000 ] - [ 0.0000054600000000, -0.0000032100000000, 0.0000479600000000 ] - [ -0.0000130800000000, -0.0000119600000000, -0.0000058700000000 ] - [ 0.0000018200000000, 0.0000082400000000, -0.0000036900000000 ] - [ 0.0000451100000000, 0.0000485500000000, 0.0000132000000000 ] - [ 0.0000068300000000, 0.0000108300000000, 0.0000079000000000 ] - [ 0.0000208300000000, 0.0000415200000000, 0.0000493300000000 ] - [ 0.0000119000000000, -0.0000111300000000, 0.0000312900000000 ] - [ -0.0000133200000000, -0.0000365000000000, 0.0000017100000000 ] - [ 0.0000022900000000, 0.0000141900000000, 0.0000231500000000 ] - [ -0.0000357500000000, 0.0000849600000000, 0.0000343700000000 ] - [ -0.0000844700000000, -0.0000746700000000, -0.0000161000000000 ] - [ 0.0000794400000000, -0.0000731600000000, -0.0000397300000000 ] - [ 0.0372581400000000, -0.0244828300000000, 0.0258521900000000 ] - [ -0.0008127900000000, -0.0001136100000000, 0.0003368800000000 ] - [ 0.0016033300000000, 0.0005690800000000, 0.0020044700000000 ] - [ 0.0000140500000000, -0.0000552900000000, 0.0000667000000000 ] - [ 0.0040596100000000, -0.0110981400000000, 0.0012671100000000 ] - [ 0.0009261300000000, 0.0004225900000000, -0.0005343100000000 ] - [ -0.0001005900000000, 0.0000101600000000, 0.0001077100000000 ] - [ -0.0012029900000000, -0.0002485600000000, 0.0014299500000000 ] - [ -0.0003724800000000, -0.0001977000000000, -0.0002579000000000 ] - [ 0.0000663100000000, 0.0001739500000000, -0.0000225300000000 ] - [ -0.0001711600000000, -0.0007207700000000, -0.0001593600000000 ] - [ 0.0000868200000000, -0.0001287300000000, -0.0001321500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0004195800000000, -0.0001374800000000, 0.0003508500000000 ] - [ 0.0004195800000000, -0.0001374800000000, 0.0003508500000000 ] - [ 0.0000000000000000, 0.0000956800000000, 0.0005360900000000 ] - [ 0.0000000000000000, 0.0000596800000000, 0.0006532200000000 ] - [ 0.0000000000000000, -0.0025073500000000, 0.0019373700000000 ] - [ 0.0000000000000000, -0.0001008200000000, -0.0004374200000000 ] - [ 0.0000093800000000, -0.0000420300000000, -0.0003511400000000 ] - [ -0.0000093800000000, -0.0000420300000000, -0.0003511400000000 ] - [ 0.0000000000000000, -0.0000122200000000, 0.0004191100000000 ] - [ 0.0000000000000000, -0.0000031200000000, 0.0004382300000000 ] - [ -0.0000062200000000, 0.0000024600000000, 0.0004198500000000 ] - [ 0.0000062200000000, 0.0000024600000000, 0.0004198500000000 ] - [ -0.0000081400000000, -0.0000022000000000, -0.0005220900000000 ] - [ 0.0000081400000000, -0.0000022000000000, -0.0005220900000000 ] - [ 0.0000000000000000, -0.0000045700000000, -0.0005346400000000 ] - [ 0.0000000000000000, 0.0000050500000000, -0.0005288600000000 ] - [ 0.0000000000000000, 0.0003501000000000, 0.0008093700000000 ] - [ 0.0000000000000000, 0.0000168600000000, 0.0004592000000000 ] - [ 0.0000969800000000, 0.0001307000000000, 0.0002640500000000 ] - [ -0.0000969800000000, 0.0001307000000000, 0.0002640500000000 ] - [ 0.0000000000000000, -0.0005860100000000, 0.0002236800000000 ] - [ 0.0000000000000000, -0.0000834500000000, -0.0006337300000000 ] - [ 0.0000374500000000, 0.0002151300000000, -0.0004545900000000 ] - [ -0.0000374500000000, 0.0002151300000000, -0.0004545900000000 ] - [ 0.0000000000000000, -0.0049703200000000, -0.0805863100000000 ] - [ 0.0000000000000000, -0.0087864000000000, 0.0080904700000000 ] - [ -0.0003183400000000, -0.0090009400000000, 0.0081069600000000 ] - [ 0.0003183400000000, -0.0090009400000000, 0.0081069600000000 ] - [ -0.0077811900000000, -0.0044508400000000, -0.0085636700000000 ] - [ -0.0078180200000000, -0.0045111200000000, -0.0086617400000000 ] - [ -0.0078187200000000, -0.0045148400000000, -0.0086617100000000 ] - [ -0.0078164600000000, -0.0045344000000000, -0.0086591200000000 ] - [ 0.0083250800000000, 0.0027202500000000, 0.0066843600000000 ] - [ 0.0075924500000000, 0.0047164200000000, 0.0090101400000000 ] - [ 0.0082285700000000, 0.0043697700000000, 0.0090087400000000 ] - [ 0.0086663200000000, 0.0049654800000000, 0.0071107900000000 ] - [ -0.0083250800000000, 0.0027202500000000, 0.0066843600000000 ] - [ -0.0075924500000000, 0.0047164200000000, 0.0090101400000000 ] - [ -0.0086663200000000, 0.0049654800000000, 0.0071107900000000 ] - [ -0.0082285700000000, 0.0043697700000000, 0.0090087400000000 ] - [ 0.0000000000000000, 0.0090650600000000, -0.0086435400000000 ] - [ 0.0000000000000000, 0.0090381600000000, -0.0086813400000000 ] - [ 0.0000246100000000, 0.0089894300000000, -0.0086245600000000 ] - [ -0.0000246100000000, 0.0089894300000000, -0.0086245600000000 ] - [ 0.0077811900000000, -0.0044508400000000, -0.0085636700000000 ] - [ 0.0078180200000000, -0.0045111200000000, -0.0086617400000000 ] - [ 0.0078164600000000, -0.0045344000000000, -0.0086591200000000 ] - [ 0.0078187200000000, -0.0045148400000000, -0.0086617100000000 ] - [ -0.0000153800000000, -0.0090229000000000, 0.0086507600000000 ] - [ 0.0000153800000000, -0.0090229000000000, 0.0086507600000000 ] - [ 0.0000000000000000, -0.0090501700000000, 0.0086971700000000 ] - [ 0.0000000000000000, -0.0090356600000000, 0.0086500400000000 ] - [ -0.0077973400000000, -0.0045193500000000, -0.0086440300000000 ] - [ -0.0078523300000000, -0.0044862200000000, -0.0086657600000000 ] - [ -0.0078707300000000, -0.0045045800000000, -0.0085925000000000 ] - [ -0.0078163400000000, -0.0045220400000000, -0.0086440200000000 ] - [ 0.0078390400000000, 0.0045238700000000, 0.0086128500000000 ] - [ 0.0077720700000000, 0.0044721700000000, 0.0086928400000000 ] - [ 0.0078267200000000, 0.0046002300000000, 0.0087121200000000 ] - [ 0.0078197300000000, 0.0045211600000000, 0.0086703300000000 ] - [ -0.0077720700000000, 0.0044721700000000, 0.0086928400000000 ] - [ -0.0078390400000000, 0.0045238700000000, 0.0086128500000000 ] - [ -0.0078267200000000, 0.0046002300000000, 0.0087121200000000 ] - [ -0.0078197300000000, 0.0045211600000000, 0.0086703300000000 ] - [ 0.0000000000000000, 0.0090411100000000, -0.0086264400000000 ] - [ 0.0000000000000000, 0.0090722600000000, -0.0086897700000000 ] - [ -0.0000151200000000, 0.0089936200000000, -0.0086895600000000 ] - [ 0.0000151200000000, 0.0089936200000000, -0.0086895600000000 ] - [ 0.0077973400000000, -0.0045193500000000, -0.0086440300000000 ] - [ 0.0078523300000000, -0.0044862200000000, -0.0086657600000000 ] - [ 0.0078163400000000, -0.0045220400000000, -0.0086440200000000 ] - [ 0.0078707300000000, -0.0045045800000000, -0.0085925000000000 ] - [ 0.0000191300000000, -0.0090351900000000, 0.0086511400000000 ] - [ -0.0000191300000000, -0.0090351900000000, 0.0086511400000000 ] - [ 0.0000000000000000, -0.0090044200000000, 0.0086502400000000 ] - [ 0.0000000000000000, -0.0090520200000000, 0.0086961700000000 ] - [ -0.0136846400000000, -0.0009960700000000, -0.0026008900000000 ] - [ -0.0076328900000000, -0.0045904500000000, -0.0086183800000000 ] - [ -0.0080379600000000, -0.0046418300000000, -0.0086166200000000 ] - [ -0.0074804800000000, -0.0049892500000000, -0.0095349600000000 ] - [ 0.0078192000000000, 0.0045685700000000, 0.0087115400000000 ] - [ 0.0077792500000000, 0.0045263300000000, 0.0086134700000000 ] - [ 0.0078134700000000, 0.0045152400000000, 0.0086698900000000 ] - [ 0.0077803100000000, 0.0045191800000000, 0.0086922700000000 ] - [ -0.0077792500000000, 0.0045263300000000, 0.0086134700000000 ] - [ -0.0078192000000000, 0.0045685700000000, 0.0087115400000000 ] - [ -0.0078134700000000, 0.0045152400000000, 0.0086698900000000 ] - [ -0.0077803100000000, 0.0045191800000000, 0.0086922700000000 ] - [ -0.0075431500000000, 0.0053075700000000, -0.0074026300000000 ] - [ 0.0075431500000000, 0.0053075700000000, -0.0074026300000000 ] - [ 0.0000000000000000, 0.0091137800000000, -0.0083581600000000 ] - [ 0.0000000000000000, 0.0150875000000000, -0.0079380700000000 ] - [ 0.0076328900000000, -0.0045904500000000, -0.0086183800000000 ] - [ 0.0136846400000000, -0.0009960700000000, -0.0026008900000000 ] - [ 0.0080379600000000, -0.0046418300000000, -0.0086166200000000 ] - [ 0.0074804800000000, -0.0049892500000000, -0.0095349600000000 ] - [ 0.0000000000000000, 0.0132724400000000, 0.0256771600000000 ] - [ 0.0000000000000000, -0.0001147300000000, -0.0000572700000000 ] - [ 0.0005447200000000, -0.0002683800000000, 0.0001765800000000 ] - [ -0.0005447200000000, -0.0002683800000000, 0.0001765800000000 ] - [ 0.0000575100000000, -0.0001297000000000, -0.0000121600000000 ] - [ 0.0000032400000000, -0.0000073300000000, -0.0000067300000000 ] - [ -0.0000490500000000, 0.0000460100000000, -0.0000120100000000 ] - [ -0.0000723900000000, -0.0000264200000000, 0.0000999800000000 ] - [ -0.0000575100000000, -0.0001297000000000, -0.0000121600000000 ] - [ -0.0000032400000000, -0.0000073300000000, -0.0000067300000000 ] - [ 0.0000723900000000, -0.0000264200000000, 0.0000999800000000 ] - [ 0.0000490500000000, 0.0000460100000000, -0.0000120100000000 ] - [ 0.0000000000000000, 0.0001334900000000, 0.0000645700000000 ] - [ 0.0000000000000000, 0.0000164600000000, -0.0000039100000000 ] - [ 0.0000023600000000, -0.0000063300000000, -0.0000110300000000 ] - [ -0.0000023600000000, -0.0000063300000000, -0.0000110300000000 ] - [ -0.0000605600000000, 0.0000374900000000, 0.0000261200000000 ] - [ 0.0000605600000000, 0.0000374900000000, 0.0000261200000000 ] - [ 0.0000000000000000, -0.0000393800000000, -0.0000073300000000 ] - [ 0.0000000000000000, 0.0000233400000000, -0.0000093200000000 ] - [ 0.0000189400000000, 0.0000128800000000, -0.0000321300000000 ] - [ 0.0000045500000000, -0.0000873800000000, 0.0000042500000000 ] - [ -0.0000078500000000, -0.0000173300000000, 0.0000221700000000 ] - [ -0.0000309800000000, -0.0000326600000000, 0.0000475300000000 ] - [ -0.0000045500000000, -0.0000873800000000, 0.0000042500000000 ] - [ -0.0000189400000000, 0.0000128800000000, -0.0000321300000000 ] - [ 0.0000078500000000, -0.0000173300000000, 0.0000221700000000 ] - [ 0.0000309800000000, -0.0000326600000000, 0.0000475300000000 ] - [ -0.0000662100000000, 0.0000301300000000, 0.0000078300000000 ] - [ 0.0000662100000000, 0.0000301300000000, 0.0000078300000000 ] - [ 0.0000000000000000, 0.0000345600000000, -0.0000117500000000 ] - [ 0.0000000000000000, 0.0000252500000000, -0.0000131100000000 ] - [ 0.0000000000000000, -0.0000214200000000, -0.0000046000000000 ] - [ 0.0000000000000000, -0.0000082300000000, 0.0000538400000000 ] - [ 0.0000536700000000, 0.0000832100000000, 0.0000256200000000 ] - [ -0.0000536700000000, 0.0000832100000000, 0.0000256200000000 ] - [ 0.0182770200000000, -0.0082003200000000, 0.0267677900000000 ] - [ -0.0014146000000000, 0.0001056800000000, -0.0001584500000000 ] - [ -0.0007111100000000, 0.0005086000000000, -0.0001341800000000 ] - [ -0.0000692700000000, 0.0001515900000000, -0.0000176100000000 ] - [ -0.0182770200000000, -0.0082003200000000, 0.0267677900000000 ] - [ 0.0014146000000000, 0.0001056800000000, -0.0001584500000000 ] - [ 0.0000692700000000, 0.0001515900000000, -0.0000176100000000 ] - [ 0.0007111100000000, 0.0005086000000000, -0.0001341800000000 ] - [ -0.0003414000000000, -0.0003987400000000, -0.0001652600000000 ] - [ 0.0003414000000000, -0.0003987400000000, -0.0001652600000000 ] - [ 0.0000000000000000, -0.0007247600000000, 0.0001101300000000 ] - [ 0.0000000000000000, -0.0002594100000000, 0.0000928600000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0004000900000000, 0.0001337200000000, 0.0006091100000000 ] - [ -0.0004000900000000, 0.0001337200000000, 0.0006091100000000 ] - [ 0.0000000000000000, -0.0000978600000000, 0.0004213300000000 ] - [ 0.0000000000000000, -0.0000593400000000, 0.0003047800000000 ] - [ 0.0000000000000000, 0.0024384600000000, -0.0028408200000000 ] - [ 0.0000000000000000, 0.0001017200000000, -0.0005141900000000 ] - [ -0.0000086400000000, 0.0000411700000000, -0.0006018400000000 ] - [ 0.0000086400000000, 0.0000411700000000, -0.0006018400000000 ] - [ 0.0000000000000000, 0.0000118400000000, 0.0005329200000000 ] - [ 0.0000000000000000, 0.0000027700000000, 0.0005145200000000 ] - [ 0.0000062000000000, -0.0000023600000000, 0.0005325800000000 ] - [ -0.0000062000000000, -0.0000023600000000, 0.0005325800000000 ] - [ 0.0000081300000000, 0.0000021300000000, -0.0004362400000000 ] - [ -0.0000081300000000, 0.0000021300000000, -0.0004362400000000 ] - [ 0.0000000000000000, 0.0000047700000000, -0.0004236500000000 ] - [ 0.0000000000000000, -0.0000048400000000, -0.0004291600000000 ] - [ 0.0000000000000000, -0.0003508400000000, 0.0001375300000000 ] - [ 0.0000000000000000, -0.0000169500000000, 0.0004958000000000 ] - [ -0.0000965300000000, -0.0001277600000000, 0.0006886600000000 ] - [ 0.0000965300000000, -0.0001277600000000, 0.0006886600000000 ] - [ 0.0000000000000000, 0.0005952100000000, -0.0011864400000000 ] - [ 0.0000000000000000, 0.0000837300000000, -0.0003218400000000 ] - [ -0.0000346100000000, -0.0002175400000000, -0.0005012400000000 ] - [ 0.0000346100000000, -0.0002175400000000, -0.0005012400000000 ] - [ 0.0000000000000000, -0.0130254200000000, 0.0992180400000000 ] - [ 0.0000000000000000, -0.0092876800000000, 0.0092416400000000 ] - [ 0.0003181000000000, -0.0090627800000000, 0.0092128900000000 ] - [ -0.0003181000000000, -0.0090627800000000, 0.0092128900000000 ] - [ -0.0078638500000000, -0.0045808700000000, -0.0087530000000000 ] - [ -0.0078271900000000, -0.0045231500000000, -0.0086580000000000 ] - [ -0.0078273500000000, -0.0045195300000000, -0.0086579500000000 ] - [ -0.0078298300000000, -0.0045002900000000, -0.0086607300000000 ] - [ 0.0072898800000000, 0.0063118400000000, 0.0106410700000000 ] - [ 0.0080536400000000, 0.0043187100000000, 0.0083083900000000 ] - [ 0.0074111000000000, 0.0046663600000000, 0.0083072000000000 ] - [ 0.0069687200000000, 0.0040711400000000, 0.0102173000000000 ] - [ -0.0072898800000000, 0.0063118400000000, 0.0106410700000000 ] - [ -0.0080536400000000, 0.0043187100000000, 0.0083083900000000 ] - [ -0.0069687200000000, 0.0040711400000000, 0.0102173000000000 ] - [ -0.0074111000000000, 0.0046663600000000, 0.0083072000000000 ] - [ 0.0000000000000000, 0.0090006400000000, -0.0086763900000000 ] - [ 0.0000000000000000, 0.0090272500000000, -0.0086396900000000 ] - [ -0.0000234600000000, 0.0090737500000000, -0.0086943900000000 ] - [ 0.0000234600000000, 0.0090737500000000, -0.0086943900000000 ] - [ 0.0078638500000000, -0.0045808700000000, -0.0087530000000000 ] - [ 0.0078271900000000, -0.0045231500000000, -0.0086580000000000 ] - [ 0.0078298300000000, -0.0045002900000000, -0.0086607300000000 ] - [ 0.0078273500000000, -0.0045195300000000, -0.0086579500000000 ] - [ 0.0000145500000000, -0.0090437400000000, 0.0086689600000000 ] - [ -0.0000145500000000, -0.0090437400000000, 0.0086689600000000 ] - [ 0.0000000000000000, -0.0090169600000000, 0.0086250100000000 ] - [ 0.0000000000000000, -0.0090311400000000, 0.0086701000000000 ] - [ -0.0078488800000000, -0.0045148800000000, -0.0086755100000000 ] - [ -0.0077941700000000, -0.0045478300000000, -0.0086539400000000 ] - [ -0.0077756700000000, -0.0045296200000000, -0.0087267500000000 ] - [ -0.0078295700000000, -0.0045115100000000, -0.0086756900000000 ] - [ 0.0078084500000000, 0.0045106600000000, 0.0087061400000000 ] - [ 0.0078726100000000, 0.0045608800000000, 0.0086285800000000 ] - [ 0.0078210400000000, 0.0044372600000000, 0.0086093500000000 ] - [ 0.0078274200000000, 0.0045140300000000, 0.0086500500000000 ] - [ -0.0078726100000000, 0.0045608800000000, 0.0086285800000000 ] - [ -0.0078084500000000, 0.0045106600000000, 0.0087061400000000 ] - [ -0.0078210400000000, 0.0044372600000000, 0.0086093500000000 ] - [ -0.0078274200000000, 0.0045140300000000, 0.0086500500000000 ] - [ 0.0000000000000000, 0.0090236500000000, -0.0086941300000000 ] - [ 0.0000000000000000, 0.0089929000000000, -0.0086307500000000 ] - [ 0.0000153900000000, 0.0090723700000000, -0.0086302800000000 ] - [ -0.0000153900000000, 0.0090723700000000, -0.0086302800000000 ] - [ 0.0078488800000000, -0.0045148800000000, -0.0086755100000000 ] - [ 0.0077941700000000, -0.0045478300000000, -0.0086539400000000 ] - [ 0.0078295700000000, -0.0045115100000000, -0.0086756900000000 ] - [ 0.0077756700000000, -0.0045296200000000, -0.0087267500000000 ] - [ -0.0000197200000000, -0.0090294500000000, 0.0086694400000000 ] - [ 0.0000197200000000, -0.0090294500000000, 0.0086694400000000 ] - [ 0.0000000000000000, -0.0090599400000000, 0.0086703900000000 ] - [ 0.0000000000000000, -0.0090127700000000, 0.0086242000000000 ] - [ -0.0018504300000000, -0.0080952300000000, -0.0147898600000000 ] - [ -0.0080149300000000, -0.0044458600000000, -0.0087093800000000 ] - [ -0.0076074400000000, -0.0043913800000000, -0.0087074800000000 ] - [ -0.0081582800000000, -0.0040477200000000, -0.0077920500000000 ] - [ 0.0078259200000000, 0.0044663100000000, 0.0086089900000000 ] - [ 0.0078663900000000, 0.0045076500000000, 0.0087067200000000 ] - [ 0.0078320400000000, 0.0045187400000000, 0.0086497700000000 ] - [ 0.0078650400000000, 0.0045154500000000, 0.0086281000000000 ] - [ -0.0078663900000000, 0.0045076500000000, 0.0087067200000000 ] - [ -0.0078259200000000, 0.0044663100000000, 0.0086089900000000 ] - [ -0.0078320400000000, 0.0045187400000000, 0.0086497700000000 ] - [ -0.0078650400000000, 0.0045154500000000, 0.0086281000000000 ] - [ 0.0075783800000000, 0.0127474900000000, -0.0098393700000000 ] - [ -0.0075783800000000, 0.0127474900000000, -0.0098393700000000 ] - [ 0.0000000000000000, 0.0089504800000000, -0.0089631300000000 ] - [ 0.0000000000000000, 0.0029196900000000, -0.0093204300000000 ] - [ 0.0080149300000000, -0.0044458600000000, -0.0087093800000000 ] - [ 0.0018504300000000, -0.0080952300000000, -0.0147898600000000 ] - [ 0.0076074400000000, -0.0043913800000000, -0.0087074800000000 ] - [ 0.0081582800000000, -0.0040477200000000, -0.0077920500000000 ] - [ 0.0000000000000000, -0.0137903500000000, -0.0261176500000000 ] - [ 0.0000000000000000, 0.0001178400000000, 0.0000587500000000 ] - [ -0.0005390900000000, 0.0002700200000000, -0.0001804900000000 ] - [ 0.0005390900000000, 0.0002700200000000, -0.0001804900000000 ] - [ -0.0000572100000000, 0.0001261800000000, 0.0000118700000000 ] - [ -0.0000034400000000, 0.0000069800000000, 0.0000065900000000 ] - [ 0.0000470200000000, -0.0000439000000000, 0.0000112900000000 ] - [ 0.0000698200000000, 0.0000259100000000, -0.0000971400000000 ] - [ 0.0000572100000000, 0.0001261800000000, 0.0000118700000000 ] - [ 0.0000034400000000, 0.0000069800000000, 0.0000065900000000 ] - [ -0.0000698200000000, 0.0000259100000000, -0.0000971400000000 ] - [ -0.0000470200000000, -0.0000439000000000, 0.0000112900000000 ] - [ 0.0000000000000000, -0.0001292300000000, -0.0000615900000000 ] - [ 0.0000000000000000, -0.0000150900000000, 0.0000032500000000 ] - [ -0.0000030600000000, 0.0000065900000000, 0.0000104100000000 ] - [ 0.0000030600000000, 0.0000065900000000, 0.0000104100000000 ] - [ 0.0000583700000000, -0.0000364900000000, -0.0000239200000000 ] - [ -0.0000583700000000, -0.0000364900000000, -0.0000239200000000 ] - [ 0.0000000000000000, 0.0000375700000000, 0.0000077500000000 ] - [ 0.0000000000000000, -0.0000224800000000, 0.0000100800000000 ] - [ -0.0000198100000000, -0.0000141900000000, 0.0000335000000000 ] - [ -0.0000052200000000, 0.0000865300000000, -0.0000034400000000 ] - [ 0.0000070100000000, 0.0000168100000000, -0.0000213800000000 ] - [ 0.0000305600000000, 0.0000315100000000, -0.0000465800000000 ] - [ 0.0000052200000000, 0.0000865300000000, -0.0000034400000000 ] - [ 0.0000198100000000, -0.0000141900000000, 0.0000335000000000 ] - [ -0.0000070100000000, 0.0000168100000000, -0.0000213800000000 ] - [ -0.0000305600000000, 0.0000315100000000, -0.0000465800000000 ] - [ 0.0000666400000000, -0.0000291500000000, -0.0000068900000000 ] - [ -0.0000666400000000, -0.0000291500000000, -0.0000068900000000 ] - [ 0.0000000000000000, -0.0000340900000000, 0.0000123200000000 ] - [ 0.0000000000000000, -0.0000243100000000, 0.0000144300000000 ] - [ 0.0000000000000000, 0.0000219500000000, 0.0000049500000000 ] - [ 0.0000000000000000, 0.0000087000000000, -0.0000533600000000 ] - [ -0.0000531700000000, -0.0000838000000000, -0.0000254600000000 ] - [ 0.0000531700000000, -0.0000838000000000, -0.0000254600000000 ] - [ -0.0189434200000000, 0.0085379800000000, -0.0272526300000000 ] - [ 0.0014251400000000, -0.0000939800000000, 0.0001419400000000 ] - [ 0.0007073400000000, -0.0004989300000000, 0.0001236400000000 ] - [ 0.0000727900000000, -0.0001529800000000, 0.0000171000000000 ] - [ 0.0189434200000000, 0.0085379800000000, -0.0272526300000000 ] - [ -0.0014251400000000, -0.0000939800000000, 0.0001419400000000 ] - [ -0.0000727900000000, -0.0001529800000000, 0.0000171000000000 ] - [ -0.0007073400000000, -0.0004989300000000, 0.0001236400000000 ] - [ 0.0003468300000000, 0.0003927900000000, 0.0001670600000000 ] - [ -0.0003468300000000, 0.0003927900000000, 0.0001670600000000 ] - [ 0.0000000000000000, 0.0007302800000000, -0.0000944900000000 ] - [ 0.0000000000000000, 0.0002576700000000, -0.0000902200000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000838800000000, 0.0002869900000000, 0.0007124400000000 ] - [ 0.0000816400000000, -0.0002867000000000, 0.0002437500000000 ] - [ 0.0001749800000000, -0.0000016500000000, 0.0004779500000000 ] - [ -0.0004140400000000, -0.0000009100000000, 0.0004773600000000 ] - [ -0.0007678000000000, -0.0000012500000000, -0.0004748200000000 ] - [ 0.0001079400000000, -0.0000001400000000, -0.0004773300000000 ] - [ -0.0000080300000000, -0.0000678800000000, -0.0004745500000000 ] - [ -0.0000094300000000, 0.0000668200000000, -0.0004816900000000 ] - [ -0.0000008800000000, 0.0000000300000000, 0.0004778400000000 ] - [ 0.0000084800000000, -0.0000000500000000, 0.0004777900000000 ] - [ 0.0000032800000000, -0.0000024600000000, 0.0004807900000000 ] - [ 0.0000032900000000, 0.0000023100000000, 0.0004748700000000 ] - [ 0.0000032800000000, 0.0000024600000000, -0.0004807900000000 ] - [ 0.0000032900000000, -0.0000023100000000, -0.0004748700000000 ] - [ 0.0000084800000000, 0.0000000500000000, -0.0004777900000000 ] - [ -0.0000008800000000, -0.0000000300000000, -0.0004778400000000 ] - [ -0.0007678000000000, 0.0000012500000000, 0.0004748200000000 ] - [ 0.0001079400000000, 0.0000001400000000, 0.0004773300000000 ] - [ -0.0000094300000000, -0.0000668200000000, 0.0004816900000000 ] - [ -0.0000080300000000, 0.0000678800000000, 0.0004745500000000 ] - [ -0.0004140400000000, 0.0000009100000000, -0.0004773600000000 ] - [ 0.0001749800000000, 0.0000016500000000, -0.0004779500000000 ] - [ 0.0000838800000000, -0.0002869900000000, -0.0007124400000000 ] - [ 0.0000816400000000, 0.0002867000000000, -0.0002437500000000 ] - [ 0.0110321700000000, -0.0089868000000000, 0.0087250000000000 ] - [ 0.0000125000000000, -0.0090332500000000, 0.0086585900000000 ] - [ -0.0003420000000000, -0.0083288800000000, 0.0091892100000000 ] - [ -0.0003238000000000, -0.0097267500000000, 0.0081056400000000 ] - [ -0.0077958800000000, -0.0044993400000000, -0.0086627900000000 ] - [ -0.0078258800000000, -0.0045113500000000, -0.0086797400000000 ] - [ -0.0077721700000000, -0.0044736800000000, -0.0087221600000000 ] - [ -0.0078786200000000, -0.0045516100000000, -0.0086262500000000 ] - [ 0.0079628900000000, 0.0051335700000000, 0.0086406400000000 ] - [ 0.0079635100000000, 0.0045910100000000, 0.0087588400000000 ] - [ 0.0076501400000000, 0.0042766500000000, 0.0091695900000000 ] - [ 0.0423376300000000, 0.0180412300000000, -0.0026063900000000 ] - [ -0.0076725100000000, 0.0039357400000000, 0.0087161400000000 ] - [ -0.0076849000000000, 0.0044445300000000, 0.0085576600000000 ] - [ 0.0280485700000000, -0.0098607600000000, 0.0208386700000000 ] - [ -0.0080112500000000, 0.0047463600000000, 0.0081618700000000 ] - [ 0.0000036500000000, 0.0090324700000000, -0.0086595100000000 ] - [ -0.0000132500000000, 0.0090320400000000, -0.0086602400000000 ] - [ -0.0000152100000000, 0.0089996200000000, -0.0087199400000000 ] - [ -0.0000137400000000, 0.0090652800000000, -0.0086013400000000 ] - [ 0.0078491800000000, -0.0045365200000000, -0.0086581300000000 ] - [ 0.0078193100000000, -0.0045228300000000, -0.0086398800000000 ] - [ 0.0077668100000000, -0.0044826200000000, -0.0086931500000000 ] - [ 0.0078732000000000, -0.0045593000000000, -0.0085987800000000 ] - [ -0.0000055700000000, -0.0091274800000000, 0.0086070900000000 ] - [ -0.0000063100000000, -0.0089379200000000, 0.0087139900000000 ] - [ -0.0000722400000000, -0.0090327600000000, 0.0086605600000000 ] - [ 0.0000040600000000, -0.0090328300000000, 0.0086602300000000 ] - [ -0.0077203800000000, -0.0044528200000000, -0.0087592700000000 ] - [ -0.0079146600000000, -0.0045280400000000, -0.0086524300000000 ] - [ -0.0078014100000000, -0.0045026100000000, -0.0087054800000000 ] - [ -0.0078353900000000, -0.0045263400000000, -0.0086413700000000 ] - [ 0.0078111400000000, 0.0045076400000000, 0.0086784300000000 ] - [ 0.0078451100000000, 0.0045321300000000, 0.0086141200000000 ] - [ 0.0077317800000000, 0.0045056500000000, 0.0086669600000000 ] - [ 0.0079258300000000, 0.0045810900000000, 0.0085609000000000 ] - [ -0.0078014100000000, 0.0045026100000000, 0.0087054800000000 ] - [ -0.0078353900000000, 0.0045263400000000, 0.0086413700000000 ] - [ -0.0079146600000000, 0.0045280400000000, 0.0086524300000000 ] - [ -0.0077203800000000, 0.0044528200000000, 0.0087592700000000 ] - [ 0.0000040600000000, 0.0090328300000000, -0.0086602300000000 ] - [ -0.0000722400000000, 0.0090327600000000, -0.0086605600000000 ] - [ -0.0000055700000000, 0.0091274800000000, -0.0086070900000000 ] - [ -0.0000063100000000, 0.0089379200000000, -0.0087139900000000 ] - [ 0.0079258300000000, -0.0045810900000000, -0.0085609000000000 ] - [ 0.0077317800000000, -0.0045056500000000, -0.0086669600000000 ] - [ 0.0078111400000000, -0.0045076400000000, -0.0086784300000000 ] - [ 0.0078451100000000, -0.0045321300000000, -0.0086141200000000 ] - [ -0.0000152100000000, -0.0089996200000000, 0.0087199400000000 ] - [ -0.0000137400000000, -0.0090652800000000, 0.0086013400000000 ] - [ -0.0000132500000000, -0.0090320400000000, 0.0086602400000000 ] - [ 0.0000036500000000, -0.0090324700000000, 0.0086595100000000 ] - [ 0.0280485700000000, 0.0098607600000000, -0.0208386700000000 ] - [ -0.0080112500000000, -0.0047463600000000, -0.0081618700000000 ] - [ -0.0076849000000000, -0.0044445300000000, -0.0085576600000000 ] - [ -0.0076725100000000, -0.0039357400000000, -0.0087161400000000 ] - [ 0.0077668100000000, 0.0044826200000000, 0.0086931500000000 ] - [ 0.0078732000000000, 0.0045593000000000, 0.0085987800000000 ] - [ 0.0078193100000000, 0.0045228300000000, 0.0086398800000000 ] - [ 0.0078491800000000, 0.0045365200000000, 0.0086581300000000 ] - [ -0.0077721700000000, 0.0044736800000000, 0.0087221600000000 ] - [ -0.0078786200000000, 0.0045516100000000, 0.0086262500000000 ] - [ -0.0078258800000000, 0.0045113500000000, 0.0086797400000000 ] - [ -0.0077958800000000, 0.0044993400000000, 0.0086627900000000 ] - [ -0.0003420000000000, 0.0083288800000000, -0.0091892100000000 ] - [ -0.0003238000000000, 0.0097267500000000, -0.0081056400000000 ] - [ 0.0000125000000000, 0.0090332500000000, -0.0086585900000000 ] - [ 0.0110321700000000, 0.0089868000000000, -0.0087250000000000 ] - [ 0.0076501400000000, -0.0042766500000000, -0.0091695900000000 ] - [ 0.0423376300000000, -0.0180412300000000, 0.0026063900000000 ] - [ 0.0079635100000000, -0.0045910100000000, -0.0087588400000000 ] - [ 0.0079628900000000, -0.0051335700000000, -0.0086406400000000 ] - [ -0.2046012000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0011837400000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0007481000000000, -0.0011155100000000, -0.0010883000000000 ] - [ -0.0007481000000000, 0.0011155100000000, 0.0010883000000000 ] - [ 0.0000042600000000, 0.0000213400000000, 0.0000334400000000 ] - [ -0.0000163700000000, -0.0000197000000000, -0.0000301200000000 ] - [ 0.0000538400000000, -0.0000345700000000, -0.0000153600000000 ] - [ -0.0000469800000000, -0.0000313700000000, -0.0000168700000000 ] - [ 0.0000059100000000, -0.0000196400000000, -0.0000344900000000 ] - [ -0.0000161500000000, 0.0000199600000000, 0.0000298200000000 ] - [ -0.0000472600000000, 0.0000321100000000, 0.0000167000000000 ] - [ 0.0000540100000000, 0.0000342000000000, 0.0000146500000000 ] - [ 0.0000078600000000, -0.0000000600000000, -0.0000005700000000 ] - [ 0.0000180700000000, 0.0000000800000000, -0.0000001400000000 ] - [ 0.0000416500000000, -0.0000144900000000, -0.0000495300000000 ] - [ 0.0000414500000000, 0.0000152200000000, 0.0000484200000000 ] - [ -0.0000480700000000, 0.0001257900000000, -0.0000432200000000 ] - [ -0.0000480800000000, -0.0001264900000000, 0.0000438200000000 ] - [ 0.0002148800000000, -0.0000001700000000, 0.0000008200000000 ] - [ -0.0002665300000000, 0.0000001800000000, 0.0000004300000000 ] - [ -0.0000472600000000, -0.0000321100000000, -0.0000167000000000 ] - [ 0.0000540100000000, -0.0000342000000000, -0.0000146500000000 ] - [ -0.0000161500000000, -0.0000199600000000, -0.0000298200000000 ] - [ 0.0000059100000000, 0.0000196400000000, 0.0000344900000000 ] - [ 0.0000538400000000, 0.0000345700000000, 0.0000153600000000 ] - [ -0.0000469800000000, 0.0000313700000000, 0.0000168700000000 ] - [ -0.0000163700000000, 0.0000197000000000, 0.0000301200000000 ] - [ 0.0000042600000000, -0.0000213400000000, -0.0000334400000000 ] - [ 0.0000416500000000, 0.0000144900000000, 0.0000495300000000 ] - [ 0.0000414500000000, -0.0000152200000000, -0.0000484200000000 ] - [ 0.0000180700000000, -0.0000000800000000, 0.0000001400000000 ] - [ 0.0000078600000000, 0.0000000600000000, 0.0000005700000000 ] - [ -0.0002665300000000, -0.0000001800000000, -0.0000004300000000 ] - [ 0.0002148800000000, 0.0000001700000000, -0.0000008200000000 ] - [ -0.0000480700000000, -0.0001257900000000, 0.0000432200000000 ] - [ -0.0000480800000000, 0.0001264900000000, -0.0000438200000000 ] - [ 0.0042175100000000, -0.0053906200000000, 0.0019352300000000 ] - [ 0.0000168100000000, -0.0001392900000000, 0.0003677100000000 ] - [ 0.0042536800000000, -0.0053592000000000, 0.0020339700000000 ] - [ 0.0000186700000000, -0.0001367600000000, 0.0003683000000000 ] - [ 0.0042536800000000, 0.0053592000000000, -0.0020339700000000 ] - [ 0.0000186700000000, 0.0001367600000000, -0.0003683000000000 ] - [ 0.0000168100000000, 0.0001392900000000, -0.0003677100000000 ] - [ 0.0042175100000000, 0.0053906200000000, -0.0019352300000000 ] - [ 0.0136278200000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0134628000000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0002567500000000, 0.0000003900000000, -0.0000006600000000 ] - [ 0.0002567500000000, -0.0000003900000000, 0.0000006600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000373000000000, 0.0000215300000000, 0.0005650800000000 ] - [ -0.0000373000000000, 0.0000215300000000, 0.0005650800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0005810400000000 ] - [ 0.0000000000000000, -0.0000430700000000, 0.0005650800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000083800000000 ] - [ 0.0000000000000000, 0.0000468600000000, -0.0003989900000000 ] - [ -0.0000405800000000, -0.0000234300000000, -0.0003989900000000 ] - [ 0.0000405800000000, -0.0000234300000000, -0.0003989900000000 ] - [ 0.0000000000000000, 0.0000006100000000, 0.0003779900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0003828000000000 ] - [ 0.0000005300000000, -0.0000003100000000, 0.0003779900000000 ] - [ -0.0000005300000000, -0.0000003100000000, 0.0003779900000000 ] - [ -0.0000005600000000, -0.0000003200000000, -0.0005778400000000 ] - [ 0.0000005600000000, -0.0000003200000000, -0.0005778400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0005727000000000 ] - [ 0.0000000000000000, 0.0000006400000000, -0.0005778400000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0009167900000000 ] - [ 0.0000000000000000, 0.0000474000000000, 0.0005584400000000 ] - [ -0.0000410500000000, -0.0000237000000000, 0.0005584400000000 ] - [ 0.0000410500000000, -0.0000237000000000, 0.0005584400000000 ] - [ 0.0000000000000000, -0.0000349900000000, -0.0003926700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0003729700000000 ] - [ -0.0000303000000000, 0.0000174900000000, -0.0003926700000000 ] - [ 0.0000303000000000, 0.0000174900000000, -0.0003926700000000 ] - [ 0.0000000000000000, 0.0194663700000000, 0.0347309800000000 ] - [ 0.0000000000000000, -0.0091572300000000, 0.0086029300000000 ] - [ -0.0006674400000000, -0.0079429800000000, 0.0088421100000000 ] - [ 0.0006674400000000, -0.0079429800000000, 0.0088421100000000 ] - [ -0.0078735000000000, -0.0045277800000000, -0.0086358600000000 ] - [ -0.0078305000000000, -0.0045209400000000, -0.0086695100000000 ] - [ -0.0078579200000000, -0.0045547600000000, -0.0086358600000000 ] - [ -0.0078567500000000, -0.0045361000000000, -0.0086666000000000 ] - [ 0.0072125400000000, 0.0033934600000000, 0.0088421100000000 ] - [ 0.0079303900000000, 0.0045786200000000, 0.0086029300000000 ] - [ 0.0065451000000000, 0.0045495100000000, 0.0088421100000000 ] - [ -0.0168583700000000, -0.0097331900000000, 0.0347309800000000 ] - [ -0.0072125400000000, 0.0033934600000000, 0.0088421100000000 ] - [ -0.0079303900000000, 0.0045786200000000, 0.0086029300000000 ] - [ 0.0168583700000000, -0.0097331900000000, 0.0347309800000000 ] - [ -0.0065451000000000, 0.0045495100000000, 0.0088421100000000 ] - [ 0.0000000000000000, 0.0090722000000000, -0.0086666000000000 ] - [ 0.0000000000000000, 0.0090418800000000, -0.0086695100000000 ] - [ 0.0000155800000000, 0.0090825400000000, -0.0086358600000000 ] - [ -0.0000155800000000, 0.0090825400000000, -0.0086358600000000 ] - [ 0.0078735000000000, -0.0045277800000000, -0.0086358600000000 ] - [ 0.0078305000000000, -0.0045209400000000, -0.0086695100000000 ] - [ 0.0078567500000000, -0.0045361000000000, -0.0086666000000000 ] - [ 0.0078579200000000, -0.0045547600000000, -0.0086358600000000 ] - [ -0.0000231100000000, -0.0090012300000000, 0.0086856400000000 ] - [ 0.0000231100000000, -0.0090012300000000, 0.0086856400000000 ] - [ 0.0000000000000000, -0.0090722800000000, 0.0087134000000000 ] - [ 0.0000000000000000, -0.0090598400000000, 0.0086548800000000 ] - [ -0.0078627700000000, -0.0045120100000000, -0.0086347900000000 ] - [ -0.0077883200000000, -0.0044965900000000, -0.0086063600000000 ] - [ -0.0078389000000000, -0.0045533500000000, -0.0086347900000000 ] - [ -0.0077996500000000, -0.0045031300000000, -0.0086655100000000 ] - [ 0.0078460600000000, 0.0045299200000000, 0.0086548800000000 ] - [ 0.0078068500000000, 0.0044806100000000, 0.0086856400000000 ] - [ 0.0078568300000000, 0.0045361400000000, 0.0087134000000000 ] - [ 0.0077837400000000, 0.0045206300000000, 0.0086856400000000 ] - [ -0.0078068500000000, 0.0044806100000000, 0.0086856400000000 ] - [ -0.0078460600000000, 0.0045299200000000, 0.0086548800000000 ] - [ -0.0078568300000000, 0.0045361400000000, 0.0087134000000000 ] - [ -0.0077837400000000, 0.0045206300000000, 0.0086856400000000 ] - [ 0.0000000000000000, 0.0090062600000000, -0.0086655100000000 ] - [ 0.0000000000000000, 0.0089931800000000, -0.0086063600000000 ] - [ 0.0000238700000000, 0.0090653700000000, -0.0086347900000000 ] - [ -0.0000238700000000, 0.0090653700000000, -0.0086347900000000 ] - [ 0.0078627700000000, -0.0045120100000000, -0.0086347900000000 ] - [ 0.0077883200000000, -0.0044965900000000, -0.0086063600000000 ] - [ 0.0077996500000000, -0.0045031300000000, -0.0086655100000000 ] - [ 0.0078389000000000, -0.0045533500000000, -0.0086347900000000 ] - [ -0.0000189600000000, -0.0089837600000000, 0.0086859100000000 ] - [ 0.0000189600000000, -0.0089837600000000, 0.0086859100000000 ] - [ 0.0000000000000000, -0.0090239100000000, 0.0086503500000000 ] - [ 0.0000000000000000, -0.0089947100000000, 0.0086521400000000 ] - [ -0.0318241500000000, -0.0183736800000000, 0.0170632000000000 ] - [ -0.0091138400000000, -0.0044748500000000, -0.0084848700000000 ] - [ -0.0077156900000000, -0.0044546500000000, -0.0087186900000000 ] - [ -0.0084322500000000, -0.0056553900000000, -0.0084848700000000 ] - [ 0.0077896400000000, 0.0044973500000000, 0.0086521400000000 ] - [ 0.0077896500000000, 0.0044754600000000, 0.0086859100000000 ] - [ 0.0078149400000000, 0.0045119600000000, 0.0086503500000000 ] - [ 0.0077706800000000, 0.0045083000000000, 0.0086859100000000 ] - [ -0.0077896500000000, 0.0044754600000000, 0.0086859100000000 ] - [ -0.0077896400000000, 0.0044973500000000, 0.0086521400000000 ] - [ -0.0078149400000000, 0.0045119600000000, 0.0086503500000000 ] - [ -0.0077706800000000, 0.0045083000000000, 0.0086859100000000 ] - [ 0.0006815800000000, 0.0101302400000000, -0.0084848700000000 ] - [ -0.0006815800000000, 0.0101302400000000, -0.0084848700000000 ] - [ 0.0000000000000000, 0.0089093100000000, -0.0087186900000000 ] - [ 0.0000000000000000, 0.0367473700000000, 0.0170632000000000 ] - [ 0.0091138400000000, -0.0044748500000000, -0.0084848700000000 ] - [ 0.0318241500000000, -0.0183736800000000, 0.0170632000000000 ] - [ 0.0077156900000000, -0.0044546500000000, -0.0087186900000000 ] - [ 0.0084322500000000, -0.0056553900000000, -0.0084848700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.1581435200000000 ] - [ 0.0000000000000000, 0.0012567500000000, -0.0012737200000000 ] - [ -0.0010883800000000, -0.0006283700000000, -0.0012737200000000 ] - [ 0.0010883800000000, -0.0006283700000000, -0.0012737200000000 ] - [ 0.0000169800000000, -0.0000718100000000, 0.0000068900000000 ] - [ -0.0000252900000000, -0.0000146000000000, -0.0000175200000000 ] - [ -0.0000537000000000, 0.0000506100000000, 0.0000068900000000 ] - [ -0.0000457500000000, -0.0000264100000000, -0.0000190600000000 ] - [ -0.0000169800000000, -0.0000718100000000, 0.0000068900000000 ] - [ 0.0000252900000000, -0.0000146000000000, -0.0000175200000000 ] - [ 0.0000457500000000, -0.0000264100000000, -0.0000190600000000 ] - [ 0.0000537000000000, 0.0000506100000000, 0.0000068900000000 ] - [ 0.0000000000000000, 0.0000528300000000, -0.0000190600000000 ] - [ 0.0000000000000000, 0.0000292000000000, -0.0000175200000000 ] - [ -0.0000706800000000, 0.0000212000000000, 0.0000068900000000 ] - [ 0.0000706800000000, 0.0000212000000000, 0.0000068900000000 ] - [ -0.0000434000000000, -0.0000250600000000, 0.0000922000000000 ] - [ 0.0000434000000000, -0.0000250600000000, 0.0000922000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000417700000000 ] - [ 0.0000000000000000, 0.0000501200000000, 0.0000922000000000 ] - [ -0.0000458900000000, -0.0000265000000000, -0.0000181500000000 ] - [ -0.0000543300000000, 0.0000529300000000, 0.0000082700000000 ] - [ -0.0000249600000000, -0.0000144100000000, -0.0000172100000000 ] - [ 0.0000186700000000, -0.0000735200000000, 0.0000082700000000 ] - [ 0.0000543300000000, 0.0000529300000000, 0.0000082700000000 ] - [ 0.0000458900000000, -0.0000265000000000, -0.0000181500000000 ] - [ 0.0000249600000000, -0.0000144100000000, -0.0000172100000000 ] - [ -0.0000186700000000, -0.0000735200000000, 0.0000082700000000 ] - [ 0.0000730100000000, 0.0000205900000000, 0.0000082700000000 ] - [ -0.0000730100000000, 0.0000205900000000, 0.0000082700000000 ] - [ 0.0000000000000000, 0.0000288300000000, -0.0000172100000000 ] - [ 0.0000000000000000, 0.0000529900000000, -0.0000181500000000 ] - [ 0.0000000000000000, 0.0000503100000000, 0.0000916300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0000445700000000 ] - [ 0.0000435700000000, -0.0000251500000000, 0.0000916300000000 ] - [ -0.0000435700000000, -0.0000251500000000, 0.0000916300000000 ] - [ 0.0016650500000000, 0.0008959000000000, 0.0004973400000000 ] - [ -0.0000396700000000, -0.0000229000000000, -0.0001092900000000 ] - [ 0.0016083900000000, 0.0009940200000000, 0.0004973400000000 ] - [ -0.0000380900000000, -0.0000219900000000, -0.0001089600000000 ] - [ -0.0016650500000000, 0.0008959000000000, 0.0004973400000000 ] - [ 0.0000396700000000, -0.0000229000000000, -0.0001092900000000 ] - [ 0.0000380900000000, -0.0000219900000000, -0.0001089600000000 ] - [ -0.0016083900000000, 0.0009940200000000, 0.0004973400000000 ] - [ -0.0000566500000000, -0.0018899200000000, 0.0004973400000000 ] - [ 0.0000566500000000, -0.0018899200000000, 0.0004973400000000 ] - [ 0.0000000000000000, 0.0000439800000000, -0.0001089600000000 ] - [ 0.0000000000000000, 0.0000458000000000, -0.0001092900000000 ]- atom: 101 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000714200000000, 0.0000369700000000, 0.0005506400000000 ] - [ -0.0000232200000000, -0.0000093700000000, 0.0003820400000000 ] - [ -0.0001459600000000, -0.0004116700000000, 0.0009479400000000 ] - [ -0.0000372900000000, -0.0000387800000000, 0.0005199400000000 ] - [ -0.0000707700000000, -0.0002237400000000, -0.0005775500000000 ] - [ -0.0000210000000000, -0.0000481200000000, -0.0005112400000000 ] - [ 0.0003977100000000, 0.0001449400000000, -0.0005300200000000 ] - [ 0.0014896600000000, 0.0013537700000000, -0.0041071300000000 ] - [ 0.0014607500000000, 0.0013285100000000, -0.0030768500000000 ] - [ 0.0003945700000000, 0.0001429500000000, 0.0004264100000000 ] - [ -0.0000193000000000, -0.0000481000000000, 0.0004428400000000 ] - [ -0.0000751700000000, -0.0002229000000000, 0.0003805000000000 ] - [ -0.0001445200000000, -0.0004105100000000, -0.0000083600000000 ] - [ -0.0000387800000000, -0.0000378200000000, -0.0004334700000000 ] - [ 0.0000706600000000, 0.0000418800000000, -0.0004061500000000 ] - [ -0.0000231600000000, -0.0000089500000000, -0.0005730000000000 ] - [ -0.0000010900000000, -0.0000052100000000, 0.0005921200000000 ] - [ 0.0000012100000000, -0.0000068500000000, 0.0005890100000000 ] - [ -0.0000010700000000, 0.0000088000000000, 0.0005833300000000 ] - [ -0.0000005000000000, 0.0000121700000000, 0.0005959800000000 ] - [ -0.0000006000000000, 0.0000122100000000, -0.0003591600000000 ] - [ -0.0000012800000000, 0.0000088300000000, -0.0003715600000000 ] - [ 0.0000011600000000, -0.0000068500000000, -0.0003661800000000 ] - [ -0.0000011400000000, -0.0000050900000000, -0.0003631200000000 ] - [ 0.0000396200000000, -0.0090941300000000, 0.0087177200000000 ] - [ 0.0000033500000000, -0.0090312600000000, 0.0086633700000000 ] - [ -0.0000558500000000, -0.0090188400000000, 0.0086115100000000 ] - [ -0.0000041700000000, -0.0089821900000000, 0.0085891300000000 ] - [ -0.0072872300000000, -0.0040085400000000, -0.0080350400000000 ] - [ -0.0078407100000000, -0.0047296100000000, -0.0084833600000000 ] - [ -0.0076660600000000, -0.0045278900000000, -0.0084347600000000 ] - [ -0.0079390500000000, -0.0040369700000000, -0.0081511400000000 ] - [ 0.0077923400000000, 0.0045087300000000, 0.0085471100000000 ] - [ 0.0078185100000000, 0.0045079500000000, 0.0086669000000000 ] - [ 0.0078256000000000, 0.0045353600000000, 0.0086461600000000 ] - [ 0.0078375600000000, 0.0045367200000000, 0.0086642900000000 ] - [ -0.0078373900000000, 0.0044209100000000, 0.0085777100000000 ] - [ -0.0077917400000000, 0.0044988800000000, 0.0086017200000000 ] - [ -0.0078470200000000, 0.0045486700000000, 0.0086742100000000 ] - [ -0.0078217200000000, 0.0045195100000000, 0.0086552100000000 ] - [ 0.0414071200000000, -0.0100139800000000, 0.0093300200000000 ] - [ 0.0001180100000000, 0.0100366800000000, -0.0100842600000000 ] - [ 0.0003869300000000, 0.0073747100000000, -0.0094036100000000 ] - [ -0.0000855500000000, 0.0089678500000000, -0.0087337700000000 ] - [ 0.0194380000000000, -0.0006701500000000, -0.0066442500000000 ] - [ 0.0077648000000000, -0.0045980800000000, -0.0085630000000000 ] - [ 0.0074544800000000, -0.0032401700000000, -0.0085579500000000 ] - [ 0.0079127900000000, -0.0050467900000000, -0.0092693600000000 ] - [ 0.0429297300000000, -0.0291284900000000, 0.0279013900000000 ] - [ 0.0001085400000000, -0.0080316400000000, 0.0072449100000000 ] - [ 0.0003928100000000, -0.0106237200000000, 0.0079850900000000 ] - [ -0.0000879000000000, -0.0091015400000000, 0.0085918300000000 ] - [ -0.0078531800000000, -0.0045270300000000, -0.0087746500000000 ] - [ -0.0078266500000000, -0.0045271800000000, -0.0086530700000000 ] - [ -0.0078202600000000, -0.0044997100000000, -0.0086735000000000 ] - [ -0.0078081400000000, -0.0044981800000000, -0.0086557900000000 ] - [ 0.0077132600000000, 0.0049871300000000, 0.0091808900000000 ] - [ 0.0079803200000000, 0.0045059900000000, 0.0088826300000000 ] - [ 0.0078059900000000, 0.0043115800000000, 0.0088248600000000 ] - [ 0.0083705100000000, 0.0050319400000000, 0.0092952100000000 ] - [ -0.0082173500000000, 0.0057977200000000, 0.0087213300000000 ] - [ -0.0077163200000000, 0.0039857100000000, 0.0080227800000000 ] - [ 0.0038391600000000, 0.0083036700000000, 0.0107579200000000 ] - [ -0.0078825900000000, 0.0044372200000000, 0.0087557900000000 ] - [ -0.0000021900000000, 0.0090843500000000, -0.0087314900000000 ] - [ -0.0000534000000000, 0.0090465700000000, -0.0087081700000000 ] - [ 0.0000051700000000, 0.0090346100000000, -0.0086566200000000 ] - [ 0.0000411600000000, 0.0089701300000000, -0.0086031600000000 ] - [ 0.0078559800000000, -0.0045345900000000, -0.0087183700000000 ] - [ 0.0078083200000000, -0.0046114900000000, -0.0087419000000000 ] - [ 0.0078254300000000, -0.0045137900000000, -0.0086641700000000 ] - [ 0.0078004200000000, -0.0044835300000000, -0.0086445100000000 ] - [ -0.0000243500000000, -0.0090175300000000, 0.0086526100000000 ] - [ 0.0000006700000000, -0.0089817400000000, 0.0086291000000000 ] - [ -0.0000241800000000, -0.0090344200000000, 0.0086798300000000 ] - [ 0.0000431500000000, -0.0090524000000000, 0.0086651300000000 ] - [ -0.0078294900000000, -0.0045673100000000, -0.0087187200000000 ] - [ -0.0078073000000000, -0.0045218300000000, -0.0086898600000000 ] - [ -0.0078483500000000, -0.0045179100000000, -0.0086522900000000 ] - [ -0.0077986100000000, -0.0044878400000000, -0.0086811400000000 ] - [ 0.0077959200000000, 0.0045182000000000, 0.0086674100000000 ] - [ 0.0078469200000000, 0.0045478600000000, 0.0086383000000000 ] - [ 0.0078154500000000, 0.0044676900000000, 0.0086008700000000 ] - [ 0.0078368700000000, 0.0045132800000000, 0.0086302000000000 ] - [ -0.0078198900000000, 0.0045181900000000, 0.0086814000000000 ] - [ -0.0078430600000000, 0.0045675100000000, 0.0086167100000000 ] - [ -0.0078303300000000, 0.0044822900000000, 0.0086410500000000 ] - [ -0.0078179500000000, 0.0044396800000000, 0.0085873300000000 ] - [ -0.0000218200000000, 0.0090307800000000, -0.0086407000000000 ] - [ 0.0000455600000000, 0.0090124500000000, -0.0086550500000000 ] - [ -0.0000220000000000, 0.0090477900000000, -0.0086671800000000 ] - [ 0.0000028100000000, 0.0090840600000000, -0.0086906200000000 ] - [ 0.0078167200000000, -0.0045508600000000, -0.0086780600000000 ] - [ 0.0078279700000000, -0.0045934000000000, -0.0087330200000000 ] - [ 0.0078269600000000, -0.0045147600000000, -0.0086385000000000 ] - [ 0.0078034000000000, -0.0044663500000000, -0.0087030800000000 ] - [ 0.0000058800000000, -0.0000068100000000, 0.0000181900000000 ] - [ -0.0000164700000000, -0.0000199700000000, -0.0000252800000000 ] - [ 0.0000539600000000, -0.0000072100000000, -0.0000538900000000 ] - [ -0.0000467800000000, -0.0000315600000000, -0.0000456800000000 ] - [ -0.1269019500000000, 0.0365020700000000, -0.0416156100000000 ] - [ -0.0005971400000000, -0.0001061700000000, 0.0003287200000000 ] - [ -0.0002089000000000, -0.0018809700000000, -0.0007906300000000 ] - [ 0.0000094700000000, -0.0004560600000000, 0.0000288100000000 ] - [ 0.0040363900000000, -0.0005640900000000, 0.0020238400000000 ] - [ 0.0040372700000000, -0.0005544000000000, 0.0020211300000000 ] - [ 0.0001180100000000, 0.0005635500000000, -0.0000844100000000 ] - [ 0.0001249000000000, 0.0005602100000000, -0.0000928500000000 ] - [ -0.0000299600000000, 0.0029338200000000, 0.0016467800000000 ] - [ -0.0005819600000000, -0.0001576100000000, 0.0000656800000000 ] - [ -0.0005882800000000, -0.0001498400000000, 0.0000595500000000 ] - [ -0.0000460300000000, 0.0028908400000000, 0.0015990900000000 ] - [ 0.0042690300000000, -0.0053566800000000, 0.0016984000000000 ] - [ 0.0000136900000000, -0.0001383000000000, -0.0000371900000000 ] - [ 0.0042010700000000, -0.0053920900000000, 0.0015770500000000 ] - [ 0.0000212900000000, -0.0001373200000000, -0.0000396900000000 ] - [ 0.0001021200000000, 0.0000142100000000, -0.0000807000000000 ] - [ 0.0000783200000000, -0.0000568200000000, -0.0000012200000000 ] - [ 0.0000298600000000, 0.0000561100000000, -0.0000225800000000 ] - [ -0.0000826100000000, 0.0001581900000000, 0.0000081400000000 ] - [ -0.0000685100000000, 0.0000374800000000, -0.0000724100000000 ] - [ -0.0000687300000000, -0.0000197200000000, -0.0000078000000000 ] - [ 0.0000259500000000, 0.0001227200000000, -0.0000113900000000 ] - [ -0.0000171600000000, 0.0000222800000000, 0.0000048600000000 ] - [ 0.0000384300000000, -0.0001293800000000, -0.0000912700000000 ] - [ -0.0000220600000000, -0.0000649400000000, -0.0000081000000000 ] - [ 0.0000279400000000, -0.0000358100000000, -0.0000103500000000 ] - [ -0.0000211500000000, -0.0000198700000000, 0.0000108300000000 ] - [ -0.0000472100000000, -0.0000321500000000, -0.0000461900000000 ] - [ 0.0000542800000000, -0.0000084700000000, -0.0000546400000000 ] - [ -0.0000158500000000, -0.0000198400000000, -0.0000252300000000 ] - [ 0.0000046300000000, -0.0000055500000000, 0.0000171400000000 ] - [ -0.0000826800000000, 0.0001591100000000, 0.0000082300000000 ] - [ 0.0000295300000000, 0.0000560500000000, -0.0000225800000000 ] - [ 0.0000780300000000, -0.0000559700000000, -0.0000016400000000 ] - [ 0.0001016600000000, 0.0000145600000000, -0.0000806600000000 ] - [ 0.0000258600000000, 0.0001218000000000, -0.0000112500000000 ] - [ -0.0000175200000000, 0.0000222300000000, 0.0000048300000000 ] - [ -0.0000685000000000, 0.0000379500000000, -0.0000727000000000 ] - [ -0.0000681700000000, -0.0000197200000000, -0.0000079800000000 ] - [ 0.0000275700000000, -0.0000360800000000, -0.0000106400000000 ] - [ -0.0000219200000000, -0.0000199500000000, 0.0000108900000000 ] - [ 0.0000373900000000, -0.0001290100000000, -0.0000919500000000 ] - [ -0.0000218400000000, -0.0000643900000000, -0.0000081100000000 ]- atom: 101 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0001126600000000, -0.0001403300000000, 0.0004643500000000 ] - [ 0.0000162000000000, 0.0000093500000000, 0.0005089000000000 ] - [ -0.0000652000000000, 0.0001677300000000, 0.0004643500000000 ] - [ 0.0000575200000000, 0.0000332100000000, 0.0005069100000000 ] - [ 0.0000121100000000, -0.0000566300000000, -0.0003536300000000 ] - [ -0.0000589500000000, -0.0000340400000000, -0.0004958400000000 ] - [ -0.0000429900000000, 0.0000388000000000, -0.0003536300000000 ] - [ -0.0029130500000000, -0.0016818500000000, 0.0032006600000000 ] - [ -0.0029966300000000, -0.0017301000000000, 0.0042675400000000 ] - [ -0.0000460100000000, 0.0000352000000000, 0.0006057100000000 ] - [ -0.0000573100000000, -0.0000330900000000, 0.0004594400000000 ] - [ 0.0000074800000000, -0.0000574500000000, 0.0006057100000000 ] - [ -0.0000616700000000, 0.0001661400000000, -0.0004914000000000 ] - [ 0.0000573400000000, 0.0000331100000000, -0.0004450800000000 ] - [ 0.0001130500000000, -0.0001364800000000, -0.0004914000000000 ] - [ 0.0000168600000000, 0.0000097300000000, -0.0004447800000000 ] - [ -0.0000046900000000, 0.0000103400000000, 0.0004082600000000 ] - [ 0.0000063000000000, 0.0000036400000000, 0.0004172100000000 ] - [ 0.0000066100000000, -0.0000092300000000, 0.0004082600000000 ] - [ -0.0000071500000000, -0.0000041300000000, 0.0003940300000000 ] - [ -0.0000072000000000, -0.0000041600000000, -0.0005611700000000 ] - [ 0.0000065500000000, -0.0000094100000000, -0.0005464600000000 ] - [ 0.0000063100000000, 0.0000036400000000, -0.0005380300000000 ] - [ -0.0000048700000000, 0.0000103800000000, -0.0005464600000000 ] - [ 0.0000086400000000, -0.0090842600000000, 0.0086485200000000 ] - [ 0.0000017500000000, -0.0090475300000000, 0.0086535600000000 ] - [ -0.0000010300000000, -0.0090519700000000, 0.0086480800000000 ] - [ -0.0000056100000000, -0.0091403500000000, 0.0087584500000000 ] - [ -0.0079789500000000, -0.0046066500000000, -0.0085565900000000 ] - [ -0.0080758300000000, -0.0044010100000000, -0.0088254400000000 ] - [ -0.0079532200000000, -0.0045918000000000, -0.0085651900000000 ] - [ -0.0078493000000000, -0.0047933700000000, -0.0088254400000000 ] - [ 0.0080008400000000, 0.0046192900000000, 0.0087219300000000 ] - [ 0.0078320000000000, 0.0045240800000000, 0.0086489500000000 ] - [ 0.0078412800000000, 0.0045271600000000, 0.0086558400000000 ] - [ 0.0078339700000000, 0.0045206700000000, 0.0086489500000000 ] - [ -0.0078628800000000, 0.0045496100000000, 0.0086485200000000 ] - [ -0.0079185800000000, 0.0045653100000000, 0.0087584500000000 ] - [ -0.0078397500000000, 0.0045250900000000, 0.0086480800000000 ] - [ -0.0078345200000000, 0.0045252800000000, 0.0086535600000000 ] - [ 0.0247584200000000, -0.0068080000000000, 0.0181545600000000 ] - [ 0.0008725400000000, 0.0091357600000000, -0.0088034300000000 ] - [ 0.0005746100000000, 0.0070384400000000, -0.0087941500000000 ] - [ -0.0000408800000000, 0.0089332600000000, -0.0086789200000000 ] - [ 0.0064833100000000, 0.0248454200000000, 0.0181545600000000 ] - [ 0.0077159900000000, -0.0045020300000000, -0.0086789200000000 ] - [ 0.0063827700000000, -0.0030215900000000, -0.0087941500000000 ] - [ 0.0083480700000000, -0.0038122400000000, -0.0088034300000000 ] - [ 0.0255707900000000, -0.0251847800000000, 0.0358664300000000 ] - [ 0.0008677500000000, -0.0089172500000000, 0.0085030800000000 ] - [ 0.0005696400000000, -0.0110027000000000, 0.0085369800000000 ] - [ -0.0000415800000000, -0.0091362600000000, 0.0086448500000000 ] - [ -0.0076457800000000, -0.0044142900000000, -0.0085961000000000 ] - [ -0.0078139800000000, -0.0045095000000000, -0.0086715000000000 ] - [ -0.0078054800000000, -0.0045065000000000, -0.0086639700000000 ] - [ -0.0078123300000000, -0.0045123600000000, -0.0086715000000000 ] - [ 0.0078011100000000, 0.0042311500000000, 0.0084935700000000 ] - [ 0.0076890700000000, 0.0044392900000000, 0.0087487400000000 ] - [ 0.0075648400000000, 0.0046403900000000, 0.0084935700000000 ] - [ 0.0076600900000000, 0.0044225500000000, 0.0087618300000000 ] - [ -0.0092438000000000, 0.0059946700000000, 0.0085369800000000 ] - [ -0.0072886800000000, 0.0052101200000000, 0.0085030800000000 ] - [ -0.0090252600000000, 0.0347373400000000, 0.0358664300000000 ] - [ -0.0079330200000000, 0.0045321200000000, 0.0086448500000000 ] - [ -0.0000043000000000, 0.0089260300000000, -0.0085612100000000 ] - [ 0.0000014400000000, 0.0090142100000000, -0.0086709800000000 ] - [ 0.0000029900000000, 0.0090192600000000, -0.0086662300000000 ] - [ 0.0000104600000000, 0.0089793900000000, -0.0086724400000000 ] - [ 0.0077280200000000, -0.0044667400000000, -0.0085612100000000 ] - [ 0.0077816100000000, -0.0044806400000000, -0.0086724400000000 ] - [ 0.0078124000000000, -0.0045070500000000, -0.0086662300000000 ] - [ 0.0078072500000000, -0.0045058500000000, -0.0086709800000000 ] - [ 0.0000337900000000, -0.0090485700000000, 0.0086812400000000 ] - [ -0.0000407600000000, -0.0090251500000000, 0.0087070200000000 ] - [ 0.0000076000000000, -0.0090309200000000, 0.0086263400000000 ] - [ 0.0000083600000000, -0.0090932600000000, 0.0086640500000000 ] - [ -0.0078158000000000, -0.0044647100000000, -0.0086527600000000 ] - [ -0.0077918800000000, -0.0044986400000000, -0.0086717600000000 ] - [ -0.0077744500000000, -0.0045363300000000, -0.0086527600000000 ] - [ -0.0078223300000000, -0.0045162300000000, -0.0086735800000000 ] - [ 0.0078718900000000, 0.0044970700000000, 0.0086669400000000 ] - [ 0.0078244600000000, 0.0045174500000000, 0.0086455900000000 ] - [ 0.0078305200000000, 0.0045687200000000, 0.0086669400000000 ] - [ 0.0078535200000000, 0.0045342300000000, 0.0086484700000000 ] - [ -0.0078172000000000, 0.0045220400000000, 0.0086263400000000 ] - [ -0.0078363800000000, 0.0044772800000000, 0.0087070200000000 ] - [ -0.0078193900000000, 0.0045535500000000, 0.0086812400000000 ] - [ -0.0078708200000000, 0.0045538700000000, 0.0086640500000000 ] - [ 0.0000090000000000, 0.0090354100000000, -0.0086931500000000 ] - [ 0.0000096900000000, 0.0089723100000000, -0.0086565100000000 ] - [ 0.0000348700000000, 0.0090179700000000, -0.0086380400000000 ] - [ -0.0000397700000000, 0.0090422800000000, -0.0086126300000000 ] - [ 0.0078272200000000, -0.0044787900000000, -0.0086380400000000 ] - [ 0.0077750900000000, -0.0044777600000000, -0.0086565100000000 ] - [ 0.0078293900000000, -0.0045099100000000, -0.0086931500000000 ] - [ 0.0078109600000000, -0.0045555800000000, -0.0086126300000000 ] - [ 0.0000348100000000, -0.0000380800000000, 0.0000081500000000 ] - [ -0.0000301400000000, -0.0000174000000000, -0.0000175100000000 ] - [ -0.0000155700000000, 0.0000491900000000, 0.0000081500000000 ] - [ -0.0000169300000000, -0.0000097700000000, -0.0000186900000000 ] - [ -0.0416047800000000, -0.0240205300000000, -0.1093696600000000 ] - [ 0.0003287300000000, -0.0001565700000000, 0.0001618400000000 ] - [ -0.0007906400000000, -0.0004564800000000, -0.0013713000000000 ] - [ 0.0000287800000000, 0.0003629700000000, 0.0001618400000000 ] - [ -0.0019963100000000, 0.0007000800000000, -0.0016937800000000 ] - [ -0.0020488300000000, 0.0007129500000000, -0.0017117100000000 ] - [ 0.0000840500000000, 0.0001174300000000, 0.0002733700000000 ] - [ 0.0000930800000000, 0.0001298500000000, 0.0002731300000000 ] - [ -0.0003918700000000, -0.0020789000000000, -0.0016937800000000 ] - [ 0.0001589900000000, 0.0000156800000000, 0.0002731300000000 ] - [ 0.0001437200000000, 0.0000140700000000, 0.0002733700000000 ] - [ -0.0004069800000000, -0.0021308100000000, -0.0017117100000000 ] - [ 0.0019537400000000, 0.0011971300000000, 0.0004976500000000 ] - [ 0.0003619200000000, 0.0002089500000000, -0.0001063000000000 ] - [ 0.0020136100000000, 0.0010934200000000, 0.0004976500000000 ] - [ 0.0003737300000000, 0.0002157700000000, -0.0001110500000000 ] - [ -0.0000807700000000, 0.0000206600000000, 0.0000655300000000 ] - [ -0.0000014100000000, -0.0000008200000000, -0.0000082400000000 ] - [ -0.0000224900000000, -0.0000802800000000, 0.0000655300000000 ] - [ 0.0000082800000000, 0.0000047800000000, 0.0000076200000000 ] - [ 0.0000080400000000, -0.0000049800000000, 0.0000234600000000 ] - [ 0.0000724700000000, 0.0000299400000000, 0.0000232200000000 ] - [ 0.0000110300000000, -0.0000997500000000, 0.0000984000000000 ] - [ -0.0000047600000000, 0.0000099700000000, 0.0000141400000000 ] - [ -0.0000808700000000, 0.0000594300000000, 0.0000984000000000 ] - [ 0.0000621600000000, 0.0000477900000000, 0.0000232200000000 ] - [ -0.0000002900000000, 0.0000094600000000, 0.0000234600000000 ] - [ 0.0000062600000000, -0.0000091100000000, 0.0000141400000000 ] - [ -0.0000165400000000, -0.0000095500000000, -0.0000189000000000 ] - [ -0.0000142900000000, 0.0000466700000000, 0.0000067500000000 ] - [ -0.0000295000000000, -0.0000170300000000, -0.0000176000000000 ] - [ 0.0000332700000000, -0.0000357100000000, 0.0000067500000000 ] - [ 0.0000081400000000, 0.0000047000000000, 0.0000079400000000 ] - [ -0.0000227700000000, -0.0000800200000000, 0.0000649500000000 ] - [ -0.0000015700000000, -0.0000009100000000, -0.0000089600000000 ] - [ -0.0000806900000000, 0.0000203000000000, 0.0000649500000000 ] - [ 0.0000116700000000, -0.0000987800000000, 0.0000964100000000 ] - [ -0.0000048400000000, 0.0000094200000000, 0.0000144500000000 ] - [ 0.0000079000000000, -0.0000046300000000, 0.0000227400000000 ] - [ 0.0000727500000000, 0.0000295900000000, 0.0000230700000000 ] - [ -0.0000000600000000, 0.0000091500000000, 0.0000227400000000 ] - [ 0.0000057400000000, -0.0000089000000000, 0.0000144500000000 ] - [ -0.0000797100000000, 0.0000595000000000, 0.0000964100000000 ] - [ 0.0000620000000000, 0.0000482100000000, 0.0000230700000000 ]