# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/282d3c10-2243-4ede-881e-a3e40de00bab/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 Ba(GaSe2)2 / Cccm (66) / materials id 7841](https://mdr.nims.go.jp/datasets/82997b87-7d72-405b-82ec-c6088052446d) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cccm" number: 66 Hall_symbol: "-C 2 2c"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 3.124219960000000, -5.614521975000000, 0.000000000000000 ] # a - [ 3.124219960000000, 5.614521975000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.296072970000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.241164050000000, 0.757088010000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 2 coordinates: [ 0.758835950000000, 0.242911990000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 3 coordinates: [ 0.242911990000000, 0.758835950000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 4 coordinates: [ 0.757088010000000, 0.241164050000000, 0.500000000000000 ] mass: 69.723000 - symbol: Se # 5 coordinates: [ 0.000000000000000, 0.500000000000000, 0.164586050000000 ] mass: 78.960000 - symbol: Se # 6 coordinates: [ 0.500000000000000, 0.000000000000000, 0.335413950000000 ] mass: 78.960000 - symbol: Se # 7 coordinates: [ 0.176351850000000, 0.346839310000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 8 coordinates: [ 0.823648150000000, 0.653160690000000, 0.500000000000000 ] mass: 78.960000 - symbol: Se # 9 coordinates: [ 0.346839310000000, 0.176351850000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 10 coordinates: [ 0.653160690000000, 0.823648150000000, 0.000000000000000 ] mass: 78.960000 - symbol: Se # 11 coordinates: [ 0.000000000000000, 0.500000000000000, 0.835413950000000 ] mass: 78.960000 - symbol: Se # 12 coordinates: [ 0.500000000000000, 0.000000000000000, 0.664586050000000 ] mass: 78.960000 - symbol: Ba # 13 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.160039948019537, -0.089054776564482, 0.000000000000000 ] # a* - [ 0.160039948019537, 0.089054776564482, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.088526340318072 ] # c*unit_cell: lattice: - [ 6.248439920000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.229043949999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.296072970000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.499126030000000, 0.257961980000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.000873970000000, 0.242038020000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 3 coordinates: [ 0.500873970000000, 0.257961980000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 4 coordinates: [ 0.999126030000000, 0.242038020000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.999126030000000, 0.757961980000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 6 coordinates: [ 0.500873970000000, 0.742038020000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 2 - symbol: Ga # 7 coordinates: [ 0.000873970000000, 0.757961980000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 3 - symbol: Ga # 8 coordinates: [ 0.499126030000000, 0.742038020000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 4 - symbol: Se # 9 coordinates: [ 0.250000000000000, 0.250000000000000, 0.164586050000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 10 coordinates: [ 0.750000000000000, 0.250000000000000, 0.335413950000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 11 coordinates: [ 0.261595580000000, 0.085243730000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 12 coordinates: [ 0.238404420000000, 0.414756270000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 13 coordinates: [ 0.761595580000000, 0.414756270000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 14 coordinates: [ 0.738404420000000, 0.085243730000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 15 coordinates: [ 0.250000000000000, 0.250000000000000, 0.835413950000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 16 coordinates: [ 0.750000000000000, 0.250000000000000, 0.664586050000000 ] mass: 78.960000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.750000000000000, 0.750000000000000, 0.164586050000000 ] mass: 78.960000 reduced_to: 9 - symbol: Se # 18 coordinates: [ 0.250000000000000, 0.750000000000000, 0.335413950000000 ] mass: 78.960000 reduced_to: 10 - symbol: Se # 19 coordinates: [ 0.761595580000000, 0.585243730000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 11 - symbol: Se # 20 coordinates: [ 0.738404420000000, 0.914756270000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 12 - symbol: Se # 21 coordinates: [ 0.261595580000000, 0.914756270000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 13 - symbol: Se # 22 coordinates: [ 0.238404420000000, 0.585243730000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 14 - symbol: Se # 23 coordinates: [ 0.750000000000000, 0.750000000000000, 0.835413950000000 ] mass: 78.960000 reduced_to: 15 - symbol: Se # 24 coordinates: [ 0.250000000000000, 0.750000000000000, 0.664586050000000 ] mass: 78.960000 reduced_to: 16 - symbol: Ba # 25 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 28 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 26supercell: lattice: - [ 12.496879840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 22.458087899999999, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 11.296072970000001 ] # c points: - symbol: Ga # 1 coordinates: [ 0.249563015000000, 0.128980990000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 2 coordinates: [ 0.749563015000000, 0.128980990000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 3 coordinates: [ 0.249563015000000, 0.628980990000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 4 coordinates: [ 0.749563015000000, 0.628980990000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 5 coordinates: [ 0.000436985000000, 0.121019010000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.500436985000000, 0.121019010000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 7 coordinates: [ 0.000436985000000, 0.621019010000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 8 coordinates: [ 0.500436985000000, 0.621019010000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 9 coordinates: [ 0.250436985000000, 0.128980990000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 10 coordinates: [ 0.750436985000000, 0.128980990000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 11 coordinates: [ 0.250436985000000, 0.628980990000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 12 coordinates: [ 0.750436985000000, 0.628980990000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 13 coordinates: [ 0.499563015000000, 0.121019010000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 14 coordinates: [ 0.999563015000000, 0.121019010000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 15 coordinates: [ 0.499563015000000, 0.621019010000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 16 coordinates: [ 0.999563015000000, 0.621019010000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.499563015000000, 0.378980990000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 18 coordinates: [ 0.999563015000000, 0.378980990000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 19 coordinates: [ 0.499563015000000, 0.878980990000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 20 coordinates: [ 0.999563015000000, 0.878980990000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 1 - symbol: Ga # 21 coordinates: [ 0.250436985000000, 0.371019010000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 22 coordinates: [ 0.750436985000000, 0.371019010000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 23 coordinates: [ 0.250436985000000, 0.871019010000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 24 coordinates: [ 0.750436985000000, 0.871019010000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 25 coordinates: [ 0.000436985000000, 0.378980990000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 26 coordinates: [ 0.500436985000000, 0.378980990000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 27 coordinates: [ 0.000436985000000, 0.878980990000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 28 coordinates: [ 0.500436985000000, 0.878980990000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 9 - symbol: Ga # 29 coordinates: [ 0.249563015000000, 0.371019010000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 30 coordinates: [ 0.749563015000000, 0.371019010000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 31 coordinates: [ 0.249563015000000, 0.871019010000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Ga # 32 coordinates: [ 0.749563015000000, 0.871019010000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 13 - symbol: Se # 33 coordinates: [ 0.125000000000000, 0.125000000000000, 0.164586050000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.625000000000000, 0.125000000000000, 0.164586050000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 35 coordinates: [ 0.125000000000000, 0.625000000000000, 0.164586050000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 36 coordinates: [ 0.625000000000000, 0.625000000000000, 0.164586050000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 37 coordinates: [ 0.375000000000000, 0.125000000000000, 0.335413950000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.875000000000000, 0.125000000000000, 0.335413950000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 39 coordinates: [ 0.375000000000000, 0.625000000000000, 0.335413950000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 40 coordinates: [ 0.875000000000000, 0.625000000000000, 0.335413950000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 41 coordinates: [ 0.130797790000000, 0.042621865000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.630797790000000, 0.042621865000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 43 coordinates: [ 0.130797790000000, 0.542621865000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 44 coordinates: [ 0.630797790000000, 0.542621865000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 45 coordinates: [ 0.119202210000000, 0.207378135000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.619202210000000, 0.207378135000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 47 coordinates: [ 0.119202210000000, 0.707378135000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 48 coordinates: [ 0.619202210000000, 0.707378135000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 49 coordinates: [ 0.380797790000000, 0.207378135000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.880797790000000, 0.207378135000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 51 coordinates: [ 0.380797790000000, 0.707378135000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 52 coordinates: [ 0.880797790000000, 0.707378135000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 53 coordinates: [ 0.369202210000000, 0.042621865000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.869202210000000, 0.042621865000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 55 coordinates: [ 0.369202210000000, 0.542621865000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 56 coordinates: [ 0.869202210000000, 0.542621865000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 57 coordinates: [ 0.125000000000000, 0.125000000000000, 0.835413950000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.625000000000000, 0.125000000000000, 0.835413950000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 59 coordinates: [ 0.125000000000000, 0.625000000000000, 0.835413950000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 60 coordinates: [ 0.625000000000000, 0.625000000000000, 0.835413950000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 61 coordinates: [ 0.375000000000000, 0.125000000000000, 0.664586050000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.875000000000000, 0.125000000000000, 0.664586050000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 63 coordinates: [ 0.375000000000000, 0.625000000000000, 0.664586050000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 64 coordinates: [ 0.875000000000000, 0.625000000000000, 0.664586050000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 65 coordinates: [ 0.375000000000000, 0.375000000000000, 0.164586050000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 66 coordinates: [ 0.875000000000000, 0.375000000000000, 0.164586050000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 67 coordinates: [ 0.375000000000000, 0.875000000000000, 0.164586050000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 68 coordinates: [ 0.875000000000000, 0.875000000000000, 0.164586050000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 69 coordinates: [ 0.125000000000000, 0.375000000000000, 0.335413950000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 70 coordinates: [ 0.625000000000000, 0.375000000000000, 0.335413950000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 71 coordinates: [ 0.125000000000000, 0.875000000000000, 0.335413950000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 72 coordinates: [ 0.625000000000000, 0.875000000000000, 0.335413950000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 73 coordinates: [ 0.380797790000000, 0.292621865000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 74 coordinates: [ 0.880797790000000, 0.292621865000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 75 coordinates: [ 0.380797790000000, 0.792621865000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 76 coordinates: [ 0.880797790000000, 0.792621865000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 77 coordinates: [ 0.369202210000000, 0.457378135000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 78 coordinates: [ 0.869202210000000, 0.457378135000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 79 coordinates: [ 0.369202210000000, 0.957378135000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 80 coordinates: [ 0.869202210000000, 0.957378135000000, 0.500000000000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 81 coordinates: [ 0.130797790000000, 0.457378135000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 82 coordinates: [ 0.630797790000000, 0.457378135000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 83 coordinates: [ 0.130797790000000, 0.957378135000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 84 coordinates: [ 0.630797790000000, 0.957378135000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 85 coordinates: [ 0.119202210000000, 0.292621865000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 86 coordinates: [ 0.619202210000000, 0.292621865000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 87 coordinates: [ 0.119202210000000, 0.792621865000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 88 coordinates: [ 0.619202210000000, 0.792621865000000, 0.000000000000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 89 coordinates: [ 0.375000000000000, 0.375000000000000, 0.835413950000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 90 coordinates: [ 0.875000000000000, 0.375000000000000, 0.835413950000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 91 coordinates: [ 0.375000000000000, 0.875000000000000, 0.835413950000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 92 coordinates: [ 0.875000000000000, 0.875000000000000, 0.835413950000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 93 coordinates: [ 0.125000000000000, 0.375000000000000, 0.664586050000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 94 coordinates: [ 0.625000000000000, 0.375000000000000, 0.664586050000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 95 coordinates: [ 0.125000000000000, 0.875000000000000, 0.664586050000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 96 coordinates: [ 0.625000000000000, 0.875000000000000, 0.664586050000000 ] mass: 78.960000 reduced_to: 61 - symbol: Ba # 97 coordinates: [ 0.250000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.750000000000000, 0.000000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.250000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.750000000000000, 0.500000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.250000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.750000000000000, 0.000000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.250000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.750000000000000, 0.500000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.000000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 106 coordinates: [ 0.500000000000000, 0.250000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 107 coordinates: [ 0.000000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 108 coordinates: [ 0.500000000000000, 0.750000000000000, 0.250000000000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.250000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 111 coordinates: [ 0.000000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 112 coordinates: [ 0.500000000000000, 0.750000000000000, 0.750000000000000 ] mass: 137.327000 reduced_to: 101born_effective_charge:- # 1 (Ga) - [ 3.654505480000001, 0.315147230000000, 0.000000000000000 ] - [ 0.024083050000000, 1.979039560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.944020750000000 ]- # 2 (Ga) - [ 3.654505480000001, 0.315147230000000, 0.000000000000000 ] - [ 0.024083050000000, 1.979039560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.944020750000000 ]- # 3 (Ga) - [ 3.654505480000001, -0.315147230000000, 0.000000000000000 ] - [ -0.024083050000000, 1.979039560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.944020750000000 ]- # 4 (Ga) - [ 3.654505480000001, -0.315147230000000, 0.000000000000000 ] - [ -0.024083050000000, 1.979039560000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 1.944020750000000 ]- # 5 (Se) - [ -2.321110260000000, 0.351108080000000, 0.000000000000000 ] - [ 0.339362290000000, -1.481842010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.009021390000000 ]- # 6 (Se) - [ -2.321110260000000, -0.351108080000000, 0.000000000000000 ] - [ -0.339362290000000, -1.481842010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.009021390000000 ]- # 7 (Se) - [ -2.309610000000000, 0.299913240000000, 0.000000000000000 ] - [ 0.271768710000000, -2.017905710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.477488430000000 ]- # 8 (Se) - [ -2.309610000000000, 0.299913240000000, 0.000000000000000 ] - [ 0.271768710000000, -2.017905710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.477488430000000 ]- # 9 (Se) - [ -2.309610000000000, -0.299913240000000, 0.000000000000000 ] - [ -0.271768710000000, -2.017905710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.477488430000000 ]- # 10 (Se) - [ -2.309610000000000, -0.299913240000000, 0.000000000000000 ] - [ -0.271768710000000, -2.017905710000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -1.477488430000000 ]- # 11 (Se) - [ -2.321110260000000, 0.351108080000000, 0.000000000000000 ] - [ 0.339362290000000, -1.481842010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.009021390000000 ]- # 12 (Se) - [ -2.321110260000000, -0.351108080000000, 0.000000000000000 ] - [ -0.339362290000000, -1.481842010000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, -2.009021390000000 ]- # 13 (Ba) - [ 1.952429570000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.041416340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.084978140000000 ]- # 14 (Ba) - [ 1.952429570000001, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 3.041416340000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 3.084978140000000 ]dielectric_constant: - [ 7.415245500000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 5.939579390000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 5.944803740000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1233033400000000, -0.0100546600000000, 0.0000000000000000 ] - [ 0.0038827300000000, 0.0001928100000000, 0.0000000000000000 ] - [ -0.0001101100000000, -0.0000610000000000, 0.0000000000000000 ] - [ 0.0001132500000000, -0.0000604000000000, 0.0000000000000000 ] - [ 0.0198745400000000, 0.0011320000000000, 0.0000000000000000 ] - [ 0.0193975700000000, -0.0021365600000000, 0.0000000000000000 ] - [ -0.0000315000000000, 0.0000788600000000, 0.0000000000000000 ] - [ 0.0000234100000000, 0.0000660300000000, 0.0000000000000000 ] - [ -0.0029286000000000, 0.0000232800000000, 0.0000000000000000 ] - [ 0.0015355800000000, -0.0003268700000000, 0.0000000000000000 ] - [ -0.0001122900000000, -0.0000584000000000, 0.0000000000000000 ] - [ -0.0000098600000000, -0.0000685500000000, 0.0000000000000000 ] - [ 0.0007686300000000, -0.0000968600000000, 0.0000000000000000 ] - [ 0.0007613400000000, 0.0002382700000000, 0.0000000000000000 ] - [ 0.0000624800000000, 0.0000674300000000, 0.0000000000000000 ] - [ 0.0000617300000000, 0.0000825400000000, 0.0000000000000000 ] - [ 0.0002923900000000, 0.0008554800000000, 0.0000000000000000 ] - [ 0.0005847400000000, -0.0005861200000000, 0.0000000000000000 ] - [ 0.0005867500000000, -0.0009444900000000, 0.0000000000000000 ] - [ 0.0002892200000000, -0.0000400000000000, 0.0000000000000000 ] - [ -0.0019260900000000, 0.0001922900000000, 0.0000000000000000 ] - [ 0.0011439400000000, 0.0008179500000000, 0.0000000000000000 ] - [ -0.0011824800000000, 0.0000369500000000, 0.0000000000000000 ] - [ 0.0003855900000000, -0.0002653900000000, 0.0000000000000000 ] - [ -0.0001000900000000, -0.0004547800000000, 0.0000000000000000 ] - [ -0.0001156400000000, -0.0000250100000000, 0.0000000000000000 ] - [ -0.0001001400000000, 0.0001490500000000, 0.0000000000000000 ] - [ -0.0001152400000000, 0.0001062100000000, 0.0000000000000000 ] - [ -0.0005075700000000, 0.0001414400000000, 0.0000000000000000 ] - [ 0.0007386000000000, -0.0003662800000000, 0.0000000000000000 ] - [ -0.0000564300000000, 0.0002225600000000, 0.0000000000000000 ] - [ 0.0002616900000000, 0.0002821500000000, 0.0000000000000000 ] - [ 0.0227416500000000, 0.0007567800000000, -0.0228537800000000 ] - [ -0.0030398100000000, 0.0005226100000000, 0.0016395300000000 ] - [ 0.0000410800000000, -0.0000122100000000, 0.0019947800000000 ] - [ -0.0000410100000000, 0.0000050600000000, 0.0019871100000000 ] - [ 0.0005762100000000, 0.0002089300000000, -0.0020890800000000 ] - [ -0.0006219100000000, -0.0001850600000000, -0.0018437300000000 ] - [ 0.0000135300000000, 0.0000027200000000, -0.0020147500000000 ] - [ -0.0000137000000000, -0.0000103400000000, -0.0019999800000000 ] - [ 0.0004850800000000, -0.0026679400000000, 0.0000000000000000 ] - [ -0.0010264500000000, -0.0023578100000000, 0.0000000000000000 ] - [ -0.0003941700000000, -0.0021685500000000, 0.0000000000000000 ] - [ -0.0004565000000000, -0.0021758300000000, 0.0000000000000000 ] - [ 0.0006214600000000, 0.0021974800000000, 0.0000000000000000 ] - [ -0.0003664800000000, 0.0029668600000000, 0.0000000000000000 ] - [ 0.0004372300000000, 0.0021558800000000, 0.0000000000000000 ] - [ 0.0004139700000000, 0.0021652600000000, 0.0000000000000000 ] - [ 0.0259316300000000, 0.0322933200000000, 0.0000000000000000 ] - [ -0.0034184600000000, 0.0024949000000000, 0.0000000000000000 ] - [ -0.0004295400000000, 0.0022136200000000, 0.0000000000000000 ] - [ -0.0004427600000000, 0.0021642900000000, 0.0000000000000000 ] - [ 0.0217067700000000, -0.0236067400000000, 0.0000000000000000 ] - [ -0.0026042400000000, -0.0025308000000000, 0.0000000000000000 ] - [ 0.0005047500000000, -0.0022148700000000, 0.0000000000000000 ] - [ 0.0003867300000000, -0.0021757100000000, 0.0000000000000000 ] - [ 0.0227416500000000, 0.0007567800000000, 0.0228537800000000 ] - [ -0.0030398100000000, 0.0005226100000000, -0.0016395300000000 ] - [ 0.0000410800000000, -0.0000122100000000, -0.0019947800000000 ] - [ -0.0000410100000000, 0.0000050600000000, -0.0019871100000000 ] - [ 0.0005762100000000, 0.0002089300000000, 0.0020890800000000 ] - [ -0.0006219100000000, -0.0001850600000000, 0.0018437300000000 ] - [ 0.0000135300000000, 0.0000027200000000, 0.0020147500000000 ] - [ -0.0000137000000000, -0.0000103400000000, 0.0019999800000000 ] - [ 0.0004018900000000, -0.0007308500000000, 0.0019467300000000 ] - [ -0.0006173600000000, 0.0002926600000000, 0.0016923900000000 ] - [ 0.0002026400000000, 0.0005121900000000, 0.0018123900000000 ] - [ -0.0001439100000000, 0.0000202100000000, 0.0018588100000000 ] - [ 0.0002579300000000, 0.0003251300000000, -0.0019236100000000 ] - [ -0.0002476500000000, -0.0001586800000000, -0.0021483700000000 ] - [ 0.0000453400000000, -0.0000780400000000, -0.0020162300000000 ] - [ -0.0000635500000000, -0.0001208200000000, -0.0020576900000000 ] - [ -0.0001868900000000, -0.0023482900000000, 0.0000000000000000 ] - [ -0.0007295100000000, -0.0016378600000000, 0.0000000000000000 ] - [ -0.0003952600000000, -0.0022806900000000, 0.0000000000000000 ] - [ -0.0004346600000000, -0.0023013800000000, 0.0000000000000000 ] - [ 0.0005898000000000, 0.0021913300000000, 0.0000000000000000 ] - [ 0.0002469800000000, 0.0023685700000000, 0.0000000000000000 ] - [ 0.0005647400000000, 0.0020136900000000, 0.0000000000000000 ] - [ 0.0003598400000000, 0.0019384000000000, 0.0000000000000000 ] - [ -0.0001045500000000, 0.0026705600000000, 0.0000000000000000 ] - [ -0.0007001100000000, 0.0018340800000000, 0.0000000000000000 ] - [ 0.0001448100000000, 0.0019116000000000, 0.0000000000000000 ] - [ -0.0008841100000000, 0.0022358200000000, 0.0000000000000000 ] - [ 0.0006209700000000, -0.0013545000000000, 0.0000000000000000 ] - [ -0.0001210300000000, -0.0028943000000000, 0.0000000000000000 ] - [ 0.0004607700000000, -0.0024721700000000, 0.0000000000000000 ] - [ 0.0003962400000000, -0.0020446400000000, 0.0000000000000000 ] - [ 0.0004018900000000, -0.0007308500000000, -0.0019467300000000 ] - [ -0.0006173600000000, 0.0002926600000000, -0.0016923900000000 ] - [ 0.0002026400000000, 0.0005121900000000, -0.0018123900000000 ] - [ -0.0001439100000000, 0.0000202100000000, -0.0018588100000000 ] - [ 0.0002579300000000, 0.0003251300000000, 0.0019236100000000 ] - [ -0.0002476500000000, -0.0001586800000000, 0.0021483700000000 ] - [ 0.0000453400000000, -0.0000780400000000, 0.0020162300000000 ] - [ -0.0000635500000000, -0.0001208200000000, 0.0020576900000000 ] - [ -0.0039491500000000, 0.0018520100000000, 0.0018732500000000 ] - [ 0.0009694100000000, 0.0001253600000000, 0.0000426500000000 ] - [ -0.0002398100000000, 0.0000633300000000, 0.0000717300000000 ] - [ 0.0001432600000000, -0.0000085100000000, 0.0000817000000000 ] - [ -0.0039491500000000, 0.0018520100000000, -0.0018732500000000 ] - [ 0.0009694100000000, 0.0001253600000000, -0.0000426500000000 ] - [ -0.0002398100000000, 0.0000633300000000, -0.0000717300000000 ] - [ 0.0001432600000000, -0.0000085100000000, -0.0000817000000000 ] - [ 0.0014603300000000, -0.0030080600000000, -0.0008268100000000 ] - [ 0.0013517500000000, 0.0007796800000000, 0.0030335000000000 ] - [ 0.0000155900000000, 0.0000355200000000, 0.0000391100000000 ] - [ 0.0000863700000000, -0.0000513400000000, 0.0001172000000000 ] - [ 0.0014603300000000, -0.0030080600000000, 0.0008268100000000 ] - [ 0.0013517500000000, 0.0007796800000000, -0.0030335000000000 ] - [ 0.0000155900000000, 0.0000355200000000, -0.0000391100000000 ] - [ 0.0000863700000000, -0.0000513400000000, -0.0001172000000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1232051800000000, 0.0096514400000000, 0.0000000000000000 ] - [ -0.0037977300000000, -0.0003360700000000, 0.0000000000000000 ] - [ 0.0001978000000000, -0.0000809900000000, 0.0000000000000000 ] - [ -0.0000236900000000, -0.0000835400000000, 0.0000000000000000 ] - [ -0.0202130400000000, -0.0010030300000000, 0.0000000000000000 ] - [ -0.0192397400000000, 0.0022525500000000, 0.0000000000000000 ] - [ -0.0000556200000000, 0.0000631000000000, 0.0000000000000000 ] - [ -0.0001090700000000, 0.0000774300000000, 0.0000000000000000 ] - [ 0.0028397800000000, -0.0001667900000000, 0.0000000000000000 ] - [ -0.0016152700000000, 0.0001830700000000, 0.0000000000000000 ] - [ 0.0000278100000000, -0.0000829000000000, 0.0000000000000000 ] - [ -0.0000763700000000, -0.0000730800000000, 0.0000000000000000 ] - [ -0.0006727500000000, 0.0002394200000000, 0.0000000000000000 ] - [ -0.0006798400000000, -0.0000952200000000, 0.0000000000000000 ] - [ 0.0000270500000000, 0.0000750000000000, 0.0000000000000000 ] - [ 0.0000261600000000, 0.0000583400000000, 0.0000000000000000 ] - [ -0.0001994100000000, -0.0010016700000000, 0.0000000000000000 ] - [ -0.0004998700000000, 0.0004457200000000, 0.0000000000000000 ] - [ -0.0004971600000000, 0.0008055200000000, 0.0000000000000000 ] - [ -0.0002024500000000, -0.0001072900000000, 0.0000000000000000 ] - [ 0.0018408400000000, -0.0000439400000000, 0.0000000000000000 ] - [ -0.0012366700000000, -0.0006809600000000, 0.0000000000000000 ] - [ 0.0010986400000000, 0.0001021800000000, 0.0000000000000000 ] - [ -0.0004749600000000, 0.0004140900000000, 0.0000000000000000 ] - [ 0.0000121200000000, 0.0003116300000000, 0.0000000000000000 ] - [ 0.0000295500000000, -0.0001184900000000, 0.0000000000000000 ] - [ 0.0000115900000000, -0.0002919800000000, 0.0000000000000000 ] - [ 0.0000294300000000, -0.0002489200000000, 0.0000000000000000 ] - [ 0.0005966400000000, 0.0000002800000000, 0.0000000000000000 ] - [ -0.0006482700000000, 0.0005088900000000, 0.0000000000000000 ] - [ 0.0001450100000000, -0.0000789900000000, 0.0000000000000000 ] - [ -0.0001718200000000, -0.0001383700000000, 0.0000000000000000 ] - [ -0.0232283200000000, -0.0007856000000000, 0.0277454500000000 ] - [ 0.0030377000000000, -0.0005209400000000, 0.0023479600000000 ] - [ -0.0000403900000000, 0.0000126800000000, 0.0019939100000000 ] - [ 0.0000383900000000, -0.0000044600000000, 0.0019940000000000 ] - [ -0.0005759400000000, -0.0002094300000000, -0.0019044500000000 ] - [ 0.0006155800000000, 0.0001849100000000, -0.0021395300000000 ] - [ -0.0000118200000000, -0.0000019000000000, -0.0019687900000000 ] - [ 0.0000117400000000, 0.0000112100000000, -0.0019840100000000 ] - [ -0.0013374600000000, -0.0016855100000000, 0.0000000000000000 ] - [ 0.0001662700000000, -0.0019943000000000, 0.0000000000000000 ] - [ -0.0004614200000000, -0.0021810700000000, 0.0000000000000000 ] - [ -0.0004002600000000, -0.0021686600000000, 0.0000000000000000 ] - [ 0.0002396300000000, 0.0021546000000000, 0.0000000000000000 ] - [ 0.0012191300000000, 0.0013861700000000, 0.0000000000000000 ] - [ 0.0004253100000000, 0.0021961400000000, 0.0000000000000000 ] - [ 0.0004465200000000, 0.0021788400000000, 0.0000000000000000 ] - [ -0.0261267600000000, -0.0268659500000000, 0.0000000000000000 ] - [ 0.0025678900000000, 0.0018510000000000, 0.0000000000000000 ] - [ -0.0004221200000000, 0.0021316200000000, 0.0000000000000000 ] - [ -0.0004159600000000, 0.0021865200000000, 0.0000000000000000 ] - [ -0.0204801700000000, 0.0184977700000000, 0.0000000000000000 ] - [ 0.0034682000000000, -0.0018161100000000, 0.0000000000000000 ] - [ 0.0003601000000000, -0.0021317200000000, 0.0000000000000000 ] - [ 0.0004704900000000, -0.0021733700000000, 0.0000000000000000 ] - [ -0.0232283200000000, -0.0007856000000000, -0.0277454500000000 ] - [ 0.0030377000000000, -0.0005209400000000, -0.0023479600000000 ] - [ -0.0000403900000000, 0.0000126800000000, -0.0019939100000000 ] - [ 0.0000383900000000, -0.0000044600000000, -0.0019940000000000 ] - [ -0.0005759400000000, -0.0002094300000000, 0.0019044500000000 ] - [ 0.0006155800000000, 0.0001849100000000, 0.0021395300000000 ] - [ -0.0000118200000000, -0.0000019000000000, 0.0019687900000000 ] - [ 0.0000117400000000, 0.0000112100000000, 0.0019840100000000 ] - [ -0.0004014900000000, 0.0007278700000000, 0.0020389900000000 ] - [ 0.0006226300000000, -0.0002908900000000, 0.0022954900000000 ] - [ -0.0002022800000000, -0.0005094900000000, 0.0021755400000000 ] - [ 0.0001437700000000, -0.0000198200000000, 0.0021260200000000 ] - [ -0.0002551800000000, -0.0003253000000000, -0.0020611200000000 ] - [ 0.0002486100000000, 0.0001575900000000, -0.0018359500000000 ] - [ -0.0000417600000000, 0.0000790500000000, -0.0019671600000000 ] - [ 0.0000649900000000, 0.0001219500000000, -0.0019312200000000 ] - [ -0.0006697000000000, -0.0019999700000000, 0.0000000000000000 ] - [ -0.0001276900000000, -0.0027131800000000, 0.0000000000000000 ] - [ -0.0004646800000000, -0.0020674200000000, 0.0000000000000000 ] - [ -0.0004189500000000, -0.0020490800000000, 0.0000000000000000 ] - [ 0.0002698900000000, 0.0021586700000000, 0.0000000000000000 ] - [ 0.0006106900000000, 0.0019821600000000, 0.0000000000000000 ] - [ 0.0002906000000000, 0.0023350500000000, 0.0000000000000000 ] - [ 0.0004986800000000, 0.0024122200000000, 0.0000000000000000 ] - [ -0.0007508300000000, 0.0016760700000000, 0.0000000000000000 ] - [ -0.0001586800000000, 0.0025191100000000, 0.0000000000000000 ] - [ -0.0009997000000000, 0.0024484300000000, 0.0000000000000000 ] - [ 0.0000358800000000, 0.0021105700000000, 0.0000000000000000 ] - [ 0.0002397800000000, -0.0030020200000000, 0.0000000000000000 ] - [ 0.0009896800000000, -0.0014452500000000, 0.0000000000000000 ] - [ 0.0003962400000000, -0.0018783800000000, 0.0000000000000000 ] - [ 0.0004639500000000, -0.0023060900000000, 0.0000000000000000 ] - [ -0.0004014900000000, 0.0007278700000000, -0.0020389900000000 ] - [ 0.0006226300000000, -0.0002908900000000, -0.0022954900000000 ] - [ -0.0002022800000000, -0.0005094900000000, -0.0021755400000000 ] - [ 0.0001437700000000, -0.0000198200000000, -0.0021260200000000 ] - [ -0.0002551800000000, -0.0003253000000000, 0.0020611200000000 ] - [ 0.0002486100000000, 0.0001575900000000, 0.0018359500000000 ] - [ -0.0000417600000000, 0.0000790500000000, 0.0019671600000000 ] - [ 0.0000649900000000, 0.0001219500000000, 0.0019312200000000 ] - [ 0.0039513100000000, -0.0018422800000000, -0.0018822000000000 ] - [ -0.0009682700000000, -0.0001281300000000, -0.0000386300000000 ] - [ 0.0002394700000000, -0.0000624400000000, -0.0000705000000000 ] - [ -0.0001412900000000, 0.0000078000000000, -0.0000852900000000 ] - [ 0.0039513100000000, -0.0018422800000000, 0.0018822000000000 ] - [ -0.0009682700000000, -0.0001281300000000, 0.0000386300000000 ] - [ 0.0002394700000000, -0.0000624400000000, 0.0000705000000000 ] - [ -0.0001412900000000, 0.0000078000000000, 0.0000852900000000 ] - [ -0.0014617800000000, 0.0030051000000000, 0.0008319400000000 ] - [ -0.0013460900000000, -0.0007727100000000, -0.0030361800000000 ] - [ -0.0000141400000000, -0.0000367300000000, -0.0000374300000000 ] - [ -0.0000846300000000, 0.0000503200000000, -0.0001188100000000 ] - [ -0.0014617800000000, 0.0030051000000000, -0.0008319400000000 ] - [ -0.0013460900000000, -0.0007727100000000, 0.0030361800000000 ] - [ -0.0000141400000000, -0.0000367300000000, 0.0000374300000000 ] - [ -0.0000846300000000, 0.0000503200000000, 0.0001188100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0111676100000000, -0.0806800800000000, 0.0000000000000000 ] - [ 0.0003129300000000, -0.0001205900000000, 0.0000000000000000 ] - [ 0.0000549800000000, 0.0004492600000000, 0.0000000000000000 ] - [ 0.0000554100000000, 0.0003595800000000, 0.0000000000000000 ] - [ 0.0010452600000000, -0.0014175000000000, 0.0000000000000000 ] - [ -0.0022668000000000, -0.0185204900000000, 0.0000000000000000 ] - [ -0.0000374000000000, 0.0005162800000000, 0.0000000000000000 ] - [ -0.0000493000000000, 0.0005704800000000, 0.0000000000000000 ] - [ -0.0001390700000000, 0.0002366600000000, 0.0000000000000000 ] - [ 0.0002110100000000, -0.0006700500000000, 0.0000000000000000 ] - [ -0.0000556900000000, 0.0002196100000000, 0.0000000000000000 ] - [ -0.0000456600000000, 0.0002252700000000, 0.0000000000000000 ] - [ -0.0001234100000000, 0.0000653200000000, 0.0000000000000000 ] - [ 0.0002136300000000, 0.0000647300000000, 0.0000000000000000 ] - [ 0.0000314000000000, 0.0003654000000000, 0.0000000000000000 ] - [ 0.0000480700000000, 0.0003654800000000, 0.0000000000000000 ] - [ 0.0000796900000000, 0.0007261700000000, 0.0000000000000000 ] - [ -0.0008414300000000, 0.0010478400000000, 0.0000000000000000 ] - [ -0.0004721000000000, 0.0010434100000000, 0.0000000000000000 ] - [ 0.0009652400000000, 0.0007269400000000, 0.0000000000000000 ] - [ 0.0000820800000000, 0.0008983900000000, 0.0000000000000000 ] - [ 0.0007009500000000, 0.0010995300000000, 0.0000000000000000 ] - [ -0.0000682900000000, 0.0008541500000000, 0.0000000000000000 ] - [ -0.0003866600000000, 0.0009050000000000, 0.0000000000000000 ] - [ -0.0002644500000000, -0.0001928400000000, 0.0000000000000000 ] - [ -0.0002217100000000, 0.0000848100000000, 0.0000000000000000 ] - [ 0.0003382100000000, -0.0001926400000000, 0.0000000000000000 ] - [ -0.0000902600000000, 0.0000857700000000, 0.0000000000000000 ] - [ -0.0000249500000000, 0.0002526500000000, 0.0000000000000000 ] - [ 0.0004819200000000, -0.0000747700000000, 0.0000000000000000 ] - [ -0.0001068200000000, 0.0002157800000000, 0.0000000000000000 ] - [ -0.0001661700000000, -0.0000040000000000, 0.0000000000000000 ] - [ 0.0006382400000000, 0.0064040500000000, 0.0000800700000000 ] - [ -0.0004470200000000, 0.0027395700000000, 0.0017319200000000 ] - [ 0.0000670900000000, -0.0003446800000000, 0.0019899500000000 ] - [ 0.0000659300000000, -0.0003311500000000, 0.0019825200000000 ] - [ 0.0001885600000000, 0.0003670200000000, -0.0019839700000000 ] - [ -0.0000811500000000, 0.0002737800000000, -0.0019737800000000 ] - [ -0.0000587100000000, -0.0002399800000000, -0.0019881900000000 ] - [ -0.0000608800000000, -0.0002331100000000, -0.0019907200000000 ] - [ -0.0007539100000000, -0.0015339000000000, 0.0000000000000000 ] - [ -0.0006104300000000, -0.0018084700000000, 0.0000000000000000 ] - [ -0.0003704200000000, -0.0024780400000000, 0.0000000000000000 ] - [ -0.0003887500000000, -0.0024795100000000, 0.0000000000000000 ] - [ 0.0003150600000000, 0.0024902000000000, 0.0000000000000000 ] - [ 0.0002447000000000, 0.0029384000000000, 0.0000000000000000 ] - [ 0.0004664300000000, 0.0018649300000000, 0.0000000000000000 ] - [ 0.0004870900000000, 0.0018565400000000, 0.0000000000000000 ] - [ 0.0260711900000000, 0.0433949500000000, 0.0000000000000000 ] - [ -0.0004703800000000, 0.0027941200000000, 0.0000000000000000 ] - [ -0.0004914700000000, 0.0016785700000000, 0.0000000000000000 ] - [ -0.0004883700000000, 0.0017603800000000, 0.0000000000000000 ] - [ -0.0189794500000000, 0.0354696200000000, 0.0000000000000000 ] - [ 0.0006107200000000, -0.0015742500000000, 0.0000000000000000 ] - [ 0.0003786200000000, -0.0026630400000000, 0.0000000000000000 ] - [ 0.0003709500000000, -0.0025754900000000, 0.0000000000000000 ] - [ 0.0006382400000000, 0.0064040500000000, -0.0000800700000000 ] - [ -0.0004470200000000, 0.0027395700000000, -0.0017319200000000 ] - [ 0.0000670900000000, -0.0003446800000000, -0.0019899500000000 ] - [ 0.0000659300000000, -0.0003311500000000, -0.0019825200000000 ] - [ 0.0001885600000000, 0.0003670200000000, 0.0019839700000000 ] - [ -0.0000811500000000, 0.0002737800000000, 0.0019737800000000 ] - [ -0.0000587100000000, -0.0002399800000000, 0.0019881900000000 ] - [ -0.0000608800000000, -0.0002331100000000, 0.0019907200000000 ] - [ 0.0000707300000000, -0.0005019800000000, 0.0019156400000000 ] - [ -0.0001137600000000, -0.0002593800000000, 0.0015786800000000 ] - [ 0.0001292400000000, -0.0007067200000000, 0.0021120700000000 ] - [ 0.0000249100000000, -0.0002496100000000, 0.0022785100000000 ] - [ 0.0001143200000000, 0.0000475300000000, -0.0020370100000000 ] - [ -0.0001555900000000, -0.0002072700000000, -0.0021446200000000 ] - [ -0.0001648900000000, -0.0002010400000000, -0.0018423000000000 ] - [ 0.0000842100000000, 0.0000038400000000, -0.0019258300000000 ] - [ -0.0002402900000000, -0.0023485000000000, 0.0000000000000000 ] - [ -0.0005318700000000, -0.0019641400000000, 0.0000000000000000 ] - [ -0.0003518900000000, -0.0023370400000000, 0.0000000000000000 ] - [ -0.0004588000000000, -0.0022888600000000, 0.0000000000000000 ] - [ 0.0005100600000000, 0.0020080700000000, 0.0000000000000000 ] - [ 0.0003914300000000, 0.0020701600000000, 0.0000000000000000 ] - [ 0.0005973200000000, 0.0020051900000000, 0.0000000000000000 ] - [ 0.0003702800000000, 0.0023406000000000, 0.0000000000000000 ] - [ -0.0005279000000000, 0.0013629000000000, 0.0000000000000000 ] - [ -0.0005392000000000, 0.0014632400000000, 0.0000000000000000 ] - [ -0.0008677600000000, 0.0015803000000000, 0.0000000000000000 ] - [ 0.0000042100000000, 0.0016178500000000, 0.0000000000000000 ] - [ 0.0010870200000000, -0.0027277800000000, 0.0000000000000000 ] - [ -0.0003963700000000, -0.0031457300000000, 0.0000000000000000 ] - [ 0.0002322900000000, -0.0029858300000000, 0.0000000000000000 ] - [ 0.0004290300000000, -0.0026537400000000, 0.0000000000000000 ] - [ 0.0000707300000000, -0.0005019800000000, -0.0019156400000000 ] - [ -0.0001137600000000, -0.0002593800000000, -0.0015786800000000 ] - [ 0.0001292400000000, -0.0007067200000000, -0.0021120700000000 ] - [ 0.0000249100000000, -0.0002496100000000, -0.0022785100000000 ] - [ 0.0001143200000000, 0.0000475300000000, 0.0020370100000000 ] - [ -0.0001555900000000, -0.0002072700000000, 0.0021446200000000 ] - [ -0.0001648900000000, -0.0002010400000000, 0.0018423000000000 ] - [ 0.0000842100000000, 0.0000038400000000, 0.0019258300000000 ] - [ 0.0019597400000000, 0.0013121200000000, -0.0041393400000000 ] - [ -0.0002946900000000, -0.0007115100000000, -0.0002417900000000 ] - [ -0.0000577700000000, 0.0005784500000000, 0.0002049400000000 ] - [ 0.0000278800000000, 0.0005878700000000, 0.0001453600000000 ] - [ 0.0019597400000000, 0.0013121200000000, 0.0041393400000000 ] - [ -0.0002946900000000, -0.0007115100000000, 0.0002417900000000 ] - [ -0.0000577700000000, 0.0005784500000000, -0.0002049400000000 ] - [ 0.0000278800000000, 0.0005878700000000, -0.0001453600000000 ] - [ -0.0003403100000000, -0.0011579900000000, 0.0006508200000000 ] - [ 0.0013672000000000, 0.0003383200000000, 0.0028373700000000 ] - [ 0.0000479800000000, 0.0005720900000000, -0.0001493300000000 ] - [ -0.0001073100000000, 0.0006011500000000, -0.0001563600000000 ] - [ -0.0003403100000000, -0.0011579900000000, -0.0006508200000000 ] - [ 0.0013672000000000, 0.0003383200000000, -0.0028373700000000 ] - [ 0.0000479800000000, 0.0005720900000000, 0.0001493300000000 ] - [ -0.0001073100000000, 0.0006011500000000, 0.0001563600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0085701700000000, 0.0804637400000000, 0.0000000000000000 ] - [ -0.0002177900000000, -0.0000200600000000, 0.0000000000000000 ] - [ 0.0000342600000000, -0.0005868600000000, 0.0000000000000000 ] - [ 0.0000320200000000, -0.0004989300000000, 0.0000000000000000 ] - [ -0.0010893700000000, 0.0015726300000000, 0.0000000000000000 ] - [ 0.0021215000000000, 0.0186662900000000, 0.0000000000000000 ] - [ -0.0000520900000000, -0.0003723200000000, 0.0000000000000000 ] - [ -0.0000374100000000, -0.0004261800000000, 0.0000000000000000 ] - [ 0.0000517800000000, -0.0003786000000000, 0.0000000000000000 ] - [ -0.0002985900000000, 0.0005295700000000, 0.0000000000000000 ] - [ -0.0000302400000000, -0.0003595700000000, 0.0000000000000000 ] - [ -0.0000419300000000, -0.0003654400000000, 0.0000000000000000 ] - [ 0.0002089700000000, 0.0000788000000000, 0.0000000000000000 ] - [ -0.0001237400000000, 0.0000780800000000, 0.0000000000000000 ] - [ 0.0000557300000000, -0.0002209400000000, 0.0000000000000000 ] - [ 0.0000404900000000, -0.0002214100000000, 0.0000000000000000 ] - [ 0.0000128700000000, -0.0008766000000000, 0.0000000000000000 ] - [ 0.0009065100000000, -0.0011690600000000, 0.0000000000000000 ] - [ 0.0005595800000000, -0.0011723900000000, 0.0000000000000000 ] - [ -0.0008906800000000, -0.0008764200000000, 0.0000000000000000 ] - [ -0.0001538600000000, -0.0007450400000000, 0.0000000000000000 ] - [ -0.0007972700000000, -0.0009667000000000, 0.0000000000000000 ] - [ -0.0000038700000000, -0.0007180600000000, 0.0000000000000000 ] - [ 0.0002929200000000, -0.0007530000000000, 0.0000000000000000 ] - [ 0.0001754700000000, 0.0000520700000000, 0.0000000000000000 ] - [ 0.0001336600000000, -0.0002268700000000, 0.0000000000000000 ] - [ -0.0004277000000000, 0.0000523900000000, 0.0000000000000000 ] - [ 0.0000042800000000, -0.0002262900000000, 0.0000000000000000 ] - [ 0.0001151200000000, -0.0001095000000000, 0.0000000000000000 ] - [ -0.0003936500000000, 0.0002196300000000, 0.0000000000000000 ] - [ 0.0001948200000000, -0.0000717100000000, 0.0000000000000000 ] - [ 0.0002549800000000, 0.0001483600000000, 0.0000000000000000 ] - [ -0.0004550900000000, -0.0063757200000000, 0.0036742000000000 ] - [ 0.0004378300000000, -0.0027350600000000, 0.0022472100000000 ] - [ -0.0000671700000000, 0.0003469500000000, 0.0019889200000000 ] - [ -0.0000624500000000, 0.0003341500000000, 0.0019967100000000 ] - [ -0.0001887300000000, -0.0003644700000000, -0.0020018200000000 ] - [ 0.0000823500000000, -0.0002716800000000, -0.0020073100000000 ] - [ 0.0000559600000000, 0.0002421300000000, -0.0019885400000000 ] - [ 0.0000613700000000, 0.0002354600000000, -0.0019898000000000 ] - [ -0.0001034500000000, -0.0028095800000000, 0.0000000000000000 ] - [ -0.0002481200000000, -0.0025388200000000, 0.0000000000000000 ] - [ -0.0004833600000000, -0.0018618300000000, 0.0000000000000000 ] - [ -0.0004688500000000, -0.0018635400000000, 0.0000000000000000 ] - [ 0.0005419700000000, 0.0018584300000000, 0.0000000000000000 ] - [ 0.0006119700000000, 0.0014116800000000, 0.0000000000000000 ] - [ 0.0003944000000000, 0.0024793900000000, 0.0000000000000000 ] - [ 0.0003708500000000, 0.0024902100000000, 0.0000000000000000 ] - [ -0.0257161100000000, -0.0380419500000000, 0.0000000000000000 ] - [ -0.0003943100000000, 0.0015530000000000, 0.0000000000000000 ] - [ -0.0003672300000000, 0.0026691500000000, 0.0000000000000000 ] - [ -0.0003703600000000, 0.0025840300000000, 0.0000000000000000 ] - [ 0.0209220000000000, -0.0410201700000000, 0.0000000000000000 ] - [ 0.0002427100000000, -0.0027656200000000, 0.0000000000000000 ] - [ 0.0004767600000000, -0.0016824300000000, 0.0000000000000000 ] - [ 0.0004856500000000, -0.0017643400000000, 0.0000000000000000 ] - [ -0.0004550900000000, -0.0063757200000000, -0.0036742000000000 ] - [ 0.0004378300000000, -0.0027350600000000, -0.0022472100000000 ] - [ -0.0000671700000000, 0.0003469500000000, -0.0019889200000000 ] - [ -0.0000624500000000, 0.0003341500000000, -0.0019967100000000 ] - [ -0.0001887300000000, -0.0003644700000000, 0.0020018200000000 ] - [ 0.0000823500000000, -0.0002716800000000, 0.0020073100000000 ] - [ 0.0000559600000000, 0.0002421300000000, 0.0019885400000000 ] - [ 0.0000613700000000, 0.0002354600000000, 0.0019898000000000 ] - [ -0.0000768300000000, 0.0005054000000000, 0.0020643100000000 ] - [ 0.0001243400000000, 0.0002611100000000, 0.0024032200000000 ] - [ -0.0001315400000000, 0.0007065500000000, 0.0018671800000000 ] - [ -0.0000178500000000, 0.0002515100000000, 0.0017013500000000 ] - [ -0.0001146200000000, -0.0000456200000000, -0.0019412200000000 ] - [ 0.0001586500000000, 0.0002087000000000, -0.0018360200000000 ] - [ 0.0001640800000000, 0.0002034000000000, -0.0021368300000000 ] - [ -0.0000811000000000, -0.0000022700000000, -0.0020549200000000 ] - [ -0.0006189600000000, -0.0019943700000000, 0.0000000000000000 ] - [ -0.0003238600000000, -0.0023771800000000, 0.0000000000000000 ] - [ -0.0005068500000000, -0.0020079600000000, 0.0000000000000000 ] - [ -0.0003971600000000, -0.0020516900000000, 0.0000000000000000 ] - [ 0.0003447900000000, 0.0023409500000000, 0.0000000000000000 ] - [ 0.0004675200000000, 0.0022748600000000, 0.0000000000000000 ] - [ 0.0002579300000000, 0.0023449900000000, 0.0000000000000000 ] - [ 0.0004877300000000, 0.0020032200000000, 0.0000000000000000 ] - [ -0.0003300800000000, 0.0029732600000000, 0.0000000000000000 ] - [ -0.0003185800000000, 0.0028889400000000, 0.0000000000000000 ] - [ 0.0000139100000000, 0.0027794600000000, 0.0000000000000000 ] - [ -0.0008600600000000, 0.0027233300000000, 0.0000000000000000 ] - [ -0.0002153500000000, -0.0016339700000000, 0.0000000000000000 ] - [ 0.0012642800000000, -0.0011850600000000, 0.0000000000000000 ] - [ 0.0006239800000000, -0.0013491700000000, 0.0000000000000000 ] - [ 0.0004278900000000, -0.0016912900000000, 0.0000000000000000 ] - [ -0.0000768300000000, 0.0005054000000000, -0.0020643100000000 ] - [ 0.0001243400000000, 0.0002611100000000, -0.0024032200000000 ] - [ -0.0001315400000000, 0.0007065500000000, -0.0018671800000000 ] - [ -0.0000178500000000, 0.0002515100000000, -0.0017013500000000 ] - [ -0.0001146200000000, -0.0000456200000000, 0.0019412200000000 ] - [ 0.0001586500000000, 0.0002087000000000, 0.0018360200000000 ] - [ 0.0001640800000000, 0.0002034000000000, 0.0021368300000000 ] - [ -0.0000811000000000, -0.0000022700000000, 0.0020549200000000 ] - [ -0.0019519200000000, -0.0013251700000000, 0.0041620600000000 ] - [ 0.0002952000000000, 0.0007100200000000, 0.0002423300000000 ] - [ 0.0000587000000000, -0.0005765000000000, -0.0002017900000000 ] - [ -0.0000270000000000, -0.0005854500000000, -0.0001466100000000 ] - [ -0.0019519200000000, -0.0013251700000000, -0.0041620600000000 ] - [ 0.0002952000000000, 0.0007100200000000, -0.0002423300000000 ] - [ 0.0000587000000000, -0.0005765000000000, 0.0002017900000000 ] - [ -0.0000270000000000, -0.0005854500000000, 0.0001466100000000 ] - [ 0.0003361100000000, 0.0011559300000000, -0.0006450400000000 ] - [ -0.0013682300000000, -0.0003297800000000, -0.0028474600000000 ] - [ -0.0000482000000000, -0.0005698900000000, 0.0001517600000000 ] - [ 0.0001068200000000, -0.0005974900000000, 0.0001557500000000 ] - [ 0.0003361100000000, 0.0011559300000000, 0.0006450400000000 ] - [ -0.0013682300000000, -0.0003297800000000, 0.0028474600000000 ] - [ -0.0000482000000000, -0.0005698900000000, -0.0001517600000000 ] - [ 0.0001068200000000, -0.0005974900000000, -0.0001557500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0013450800000000, -0.0000056900000000, -0.0807830200000000 ] - [ 0.0000390600000000, -0.0000713300000000, 0.0003774400000000 ] - [ 0.0000440500000000, -0.0000704900000000, -0.0000035400000000 ] - [ 0.0000445500000000, -0.0000708900000000, 0.0000209000000000 ] - [ -0.0000128000000000, 0.0000762100000000, -0.0184317400000000 ] - [ -0.0000642100000000, 0.0000721000000000, -0.0010656300000000 ] - [ -0.0000433600000000, 0.0000717200000000, -0.0000144100000000 ] - [ -0.0000441100000000, 0.0000718800000000, -0.0000065100000000 ] - [ -0.0000588800000000, -0.0000715700000000, 0.0015435800000000 ] - [ -0.0000369900000000, -0.0000714900000000, 0.0019464200000000 ] - [ -0.0000446500000000, -0.0000706100000000, 0.0000005400000000 ] - [ -0.0000428900000000, -0.0000706000000000, 0.0000157500000000 ] - [ 0.0000633900000000, 0.0000698900000000, 0.0018277800000000 ] - [ 0.0000414600000000, 0.0000711100000000, 0.0018278100000000 ] - [ 0.0000433800000000, 0.0000716200000000, -0.0000116400000000 ] - [ 0.0000448600000000, 0.0000714000000000, -0.0000116200000000 ] - [ 0.0000444900000000, -0.0000709100000000, 0.0001488100000000 ] - [ 0.0000448000000000, -0.0000709100000000, 0.0001812200000000 ] - [ 0.0000431400000000, -0.0000695000000000, 0.0001810700000000 ] - [ 0.0000463100000000, -0.0000714300000000, 0.0001489700000000 ] - [ -0.0000444000000000, 0.0000718800000000, 0.0002938000000000 ] - [ -0.0000434400000000, 0.0000718900000000, -0.0002134700000000 ] - [ -0.0000441600000000, 0.0000719400000000, 0.0003290000000000 ] - [ -0.0000439400000000, 0.0000726200000000, -0.0001024500000000 ] - [ -0.0000446100000000, -0.0000727100000000, 0.0001551800000000 ] - [ -0.0000430500000000, -0.0000713900000000, -0.0001091000000000 ] - [ -0.0000443800000000, -0.0000714200000000, 0.0001553700000000 ] - [ -0.0000417500000000, -0.0000717300000000, -0.0001090000000000 ] - [ 0.0000432500000000, 0.0000725500000000, 0.0001822200000000 ] - [ 0.0000461800000000, 0.0000717100000000, -0.0001544900000000 ] - [ 0.0000439000000000, 0.0000715700000000, 0.0001070200000000 ] - [ 0.0000442500000000, 0.0000721200000000, -0.0000913900000000 ] - [ -0.0231297300000000, -0.0021737300000000, 0.0423768200000000 ] - [ 0.0001172700000000, -0.0000318900000000, 0.0021868200000000 ] - [ 0.0000032600000000, 0.0000024300000000, 0.0019884100000000 ] - [ 0.0000018900000000, -0.0000011800000000, 0.0019829000000000 ] - [ -0.0004903200000000, -0.0001017200000000, -0.0033824200000000 ] - [ 0.0005924500000000, 0.0000736900000000, -0.0033807200000000 ] - [ -0.0000033600000000, -0.0000009900000000, -0.0019832500000000 ] - [ 0.0000014100000000, 0.0000016300000000, -0.0019911000000000 ] - [ -0.0004229700000000, -0.0021722700000000, -0.0011703000000000 ] - [ -0.0004350700000000, -0.0021703100000000, -0.0006069700000000 ] - [ -0.0004244600000000, -0.0021679000000000, 0.0000040900000000 ] - [ -0.0004278500000000, -0.0021727400000000, -0.0000031800000000 ] - [ 0.0004313900000000, 0.0021731500000000, -0.0010925100000000 ] - [ 0.0004197800000000, 0.0021703900000000, -0.0004352700000000 ] - [ 0.0004310900000000, 0.0021695000000000, -0.0000019200000000 ] - [ 0.0004274400000000, 0.0021727000000000, 0.0000067600000000 ] - [ -0.0005421800000000, 0.0020480300000000, 0.0055375400000000 ] - [ -0.0004206800000000, 0.0021686800000000, 0.0025004000000000 ] - [ -0.0004277100000000, 0.0021693200000000, -0.0000031600000000 ] - [ -0.0004296800000000, 0.0021729100000000, 0.0000051500000000 ] - [ 0.0003496900000000, -0.0020653500000000, 0.0062498200000000 ] - [ 0.0004330900000000, -0.0021710800000000, 0.0023310500000000 ] - [ 0.0004273500000000, -0.0021692500000000, 0.0000037000000000 ] - [ 0.0004250200000000, -0.0021720400000000, -0.0000019600000000 ] - [ 0.0219631900000000, 0.0021150700000000, 0.0372591900000000 ] - [ -0.0001088000000000, 0.0000328300000000, -0.0017887400000000 ] - [ 0.0000035600000000, -0.0000007700000000, -0.0019880100000000 ] - [ -0.0000013400000000, 0.0000026400000000, -0.0019908200000000 ] - [ 0.0004860700000000, 0.0001016400000000, 0.0006021400000000 ] - [ -0.0005957200000000, -0.0000728300000000, 0.0005872500000000 ] - [ -0.0000015100000000, 0.0000024000000000, 0.0019875900000000 ] - [ 0.0000015600000000, -0.0000004600000000, 0.0019871000000000 ] - [ -0.0000320500000000, 0.0001750200000000, 0.0019794300000000 ] - [ 0.0000404800000000, -0.0001430500000000, 0.0022221600000000 ] - [ -0.0000708700000000, -0.0001548300000000, 0.0021356500000000 ] - [ -0.0000291400000000, 0.0000009800000000, 0.0019993500000000 ] - [ -0.0000776000000000, -0.0001469500000000, -0.0021525300000000 ] - [ 0.0000196800000000, 0.0000815900000000, -0.0019412400000000 ] - [ 0.0000763200000000, 0.0001348300000000, -0.0021388900000000 ] - [ 0.0000133200000000, -0.0000308800000000, -0.0019632700000000 ] - [ -0.0004279500000000, -0.0021693800000000, 0.0000684700000000 ] - [ -0.0004288800000000, -0.0021693800000000, -0.0004240100000000 ] - [ -0.0004266000000000, -0.0021713900000000, 0.0000153400000000 ] - [ -0.0004284600000000, -0.0021686000000000, -0.0000156000000000 ] - [ 0.0004280500000000, 0.0021692200000000, -0.0000090700000000 ] - [ 0.0004263800000000, 0.0021703000000000, 0.0000044800000000 ] - [ 0.0004288900000000, 0.0021733800000000, -0.0003780500000000 ] - [ 0.0004256200000000, 0.0021686900000000, -0.0000106700000000 ] - [ -0.0004278200000000, 0.0021710900000000, -0.0000811300000000 ] - [ -0.0004280400000000, 0.0021704700000000, 0.0000368800000000 ] - [ -0.0004312100000000, 0.0021731000000000, 0.0001777300000000 ] - [ -0.0004256800000000, 0.0021698600000000, 0.0000442300000000 ] - [ 0.0004272000000000, -0.0021709400000000, 0.0001955000000000 ] - [ 0.0004279500000000, -0.0021703000000000, 0.0000189400000000 ] - [ 0.0004239200000000, -0.0021703500000000, -0.0000730900000000 ] - [ 0.0004289000000000, -0.0021692900000000, 0.0000136100000000 ] - [ 0.0000342300000000, -0.0001747300000000, -0.0019953100000000 ] - [ -0.0000380100000000, 0.0001443200000000, -0.0017526200000000 ] - [ 0.0000762400000000, 0.0001561200000000, -0.0018427800000000 ] - [ 0.0000308300000000, 0.0000004400000000, -0.0019710100000000 ] - [ 0.0000831300000000, 0.0001476700000000, 0.0018205000000000 ] - [ -0.0000187800000000, -0.0000831500000000, 0.0020307100000000 ] - [ -0.0000771700000000, -0.0001335300000000, 0.0018391900000000 ] - [ -0.0000078300000000, 0.0000315600000000, 0.0020077300000000 ] - [ 0.0018106900000000, -0.0038168600000000, 0.0017632700000000 ] - [ -0.0003705700000000, -0.0001210600000000, -0.0001543200000000 ] - [ 0.0000433800000000, -0.0000029500000000, -0.0000231800000000 ] - [ -0.0000264700000000, -0.0000022400000000, 0.0000186300000000 ] - [ -0.0018182800000000, 0.0037912900000000, 0.0017510400000000 ] - [ 0.0003722500000000, 0.0001202600000000, -0.0001587600000000 ] - [ -0.0000432400000000, 0.0000045500000000, -0.0000214100000000 ] - [ 0.0000284600000000, 0.0000035000000000, 0.0000206500000000 ] - [ -0.0015967000000000, 0.0028583000000000, 0.0009447000000000 ] - [ 0.0004290800000000, 0.0003975700000000, -0.0005151800000000 ] - [ -0.0000136200000000, -0.0000183600000000, -0.0000097300000000 ] - [ -0.0000155000000000, 0.0000260700000000, -0.0000010700000000 ] - [ 0.0015978100000000, -0.0028673100000000, 0.0009367800000000 ] - [ -0.0004220900000000, -0.0003888800000000, -0.0005119200000000 ] - [ 0.0000147100000000, 0.0000176700000000, -0.0000103700000000 ] - [ 0.0000163400000000, -0.0000254700000000, -0.0000009500000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0232826800000000, 0.0004871800000000, -0.0229972300000000 ] - [ -0.0029929700000000, -0.0005116400000000, 0.0001245500000000 ] - [ 0.0000823500000000, -0.0000031600000000, 0.0000098200000000 ] - [ 0.0000064900000000, -0.0000063600000000, 0.0000105300000000 ] - [ 0.0226907200000000, 0.0006055700000000, 0.0220716800000000 ] - [ -0.0030854200000000, -0.0003722100000000, -0.0001215000000000 ] - [ -0.0000032700000000, 0.0001384800000000, -0.0000096500000000 ] - [ -0.0000816000000000, 0.0001363400000000, -0.0000110200000000 ] - [ 0.0005395600000000, -0.0002577600000000, -0.0004769600000000 ] - [ -0.0006670400000000, 0.0000094700000000, 0.0005998300000000 ] - [ -0.0000307100000000, -0.0000127600000000, 0.0000098400000000 ] - [ -0.0000569500000000, -0.0000092600000000, 0.0000095600000000 ] - [ -0.0005711300000000, 0.0001515700000000, -0.0006082500000000 ] - [ 0.0006142600000000, -0.0001169900000000, 0.0004807800000000 ] - [ 0.0000280100000000, 0.0001333700000000, -0.0000092300000000 ] - [ 0.0000560700000000, 0.0001295300000000, -0.0000094600000000 ] - [ -0.0001012200000000, -0.0000501900000000, -0.0000206200000000 ] - [ 0.0002447300000000, 0.0000604900000000, -0.0000633900000000 ] - [ -0.0005754800000000, -0.0001900700000000, 0.0000490400000000 ] - [ 0.0004443400000000, 0.0000021800000000, -0.0000233400000000 ] - [ 0.0003600500000000, 0.0001454600000000, 0.0000228500000000 ] - [ -0.0006607700000000, -0.0000502500000000, -0.0000491800000000 ] - [ 0.0001623600000000, 0.0002017300000000, 0.0000638000000000 ] - [ -0.0001878200000000, 0.0000949000000000, 0.0000199300000000 ] - [ 0.0000008600000000, 0.0000934300000000, 0.0000859300000000 ] - [ -0.0001063200000000, -0.0001549400000000, 0.0000202700000000 ] - [ 0.0002118400000000, -0.0001858100000000, -0.0000710100000000 ] - [ -0.0002883400000000, 0.0000858100000000, 0.0000288500000000 ] - [ 0.0002997200000000, -0.0000432900000000, 0.0000695900000000 ] - [ -0.0002030300000000, 0.0002283100000000, -0.0000290000000000 ] - [ 0.0000880500000000, 0.0002369300000000, -0.0000871600000000 ] - [ -0.0000202400000000, -0.0000118100000000, -0.0000204800000000 ] - [ -0.0680368200000000, 0.0091190200000000, 0.0029068800000000 ] - [ 0.0012695800000000, -0.0000666500000000, 0.0019925700000000 ] - [ -0.0000116100000000, -0.0000488700000000, 0.0019895800000000 ] - [ 0.0000330200000000, -0.0000469400000000, 0.0019900400000000 ] - [ 0.0012948300000000, 0.0000410600000000, -0.0007830200000000 ] - [ 0.0012611700000000, 0.0000439600000000, -0.0031704500000000 ] - [ -0.0000117200000000, -0.0000466900000000, -0.0019886300000000 ] - [ -0.0000113200000000, -0.0000470000000000, -0.0019920100000000 ] - [ -0.0008897100000000, -0.0018758200000000, -0.0000662000000000 ] - [ 0.0003084800000000, -0.0022000500000000, 0.0000226900000000 ] - [ -0.0004310100000000, -0.0022385300000000, -0.0000022400000000 ] - [ -0.0004071400000000, -0.0022342700000000, -0.0000020800000000 ] - [ -0.0000309500000000, 0.0024675300000000, 0.0000554900000000 ] - [ 0.0011640500000000, 0.0021542300000000, -0.0000151700000000 ] - [ 0.0004253500000000, 0.0021093200000000, 0.0000021900000000 ] - [ 0.0004490000000000, 0.0021149700000000, 0.0000019500000000 ] - [ 0.0035106300000000, 0.0034310700000000, -0.0029048800000000 ] - [ 0.0038322800000000, 0.0005787200000000, 0.0034541300000000 ] - [ -0.0004287300000000, 0.0020869100000000, -0.0000017100000000 ] - [ -0.0004443900000000, 0.0021133000000000, -0.0000032300000000 ] - [ 0.0047338500000000, -0.0038171700000000, -0.0034908700000000 ] - [ 0.0043260500000000, -0.0009551800000000, 0.0028770400000000 ] - [ 0.0004119900000000, -0.0022349400000000, 0.0000032800000000 ] - [ 0.0004269200000000, -0.0022604300000000, 0.0000017200000000 ] - [ -0.0009913800000000, 0.0005073700000000, -0.0019709900000000 ] - [ 0.0022127800000000, -0.0001131000000000, -0.0019930800000000 ] - [ -0.0000128200000000, -0.0000465400000000, -0.0019895700000000 ] - [ 0.0000350900000000, -0.0000514800000000, -0.0019899200000000 ] - [ -0.0001801600000000, 0.0000987700000000, 0.0021920100000000 ] - [ -0.0001723200000000, 0.0000989500000000, 0.0017936700000000 ] - [ -0.0000100800000000, -0.0000450200000000, 0.0019872700000000 ] - [ -0.0000097800000000, -0.0000452800000000, 0.0019930700000000 ] - [ -0.0000091200000000, 0.0000804300000000, 0.0019255100000000 ] - [ 0.0003750900000000, -0.0003506100000000, 0.0023185100000000 ] - [ 0.0003744400000000, -0.0003484500000000, 0.0016614900000000 ] - [ -0.0000083000000000, 0.0000806600000000, 0.0020546700000000 ] - [ -0.0002246000000000, -0.0001791900000000, -0.0021426000000000 ] - [ 0.0000891100000000, 0.0000496400000000, -0.0019750800000000 ] - [ -0.0002250500000000, -0.0001785500000000, -0.0018375800000000 ] - [ 0.0000886700000000, 0.0000498000000000, -0.0020053400000000 ] - [ -0.0004632700000000, -0.0020485100000000, -0.0000204300000000 ] - [ -0.0002676800000000, -0.0023493500000000, -0.0002580500000000 ] - [ -0.0003606900000000, -0.0022658200000000, 0.0000081300000000 ] - [ -0.0004907500000000, -0.0021765200000000, 0.0000193900000000 ] - [ 0.0003656100000000, 0.0021730500000000, -0.0000187400000000 ] - [ 0.0004954800000000, 0.0020826900000000, -0.0000079200000000 ] - [ 0.0005878700000000, 0.0020000800000000, 0.0002584000000000 ] - [ 0.0003936500000000, 0.0023001100000000, 0.0000207100000000 ] - [ -0.0005195800000000, 0.0020511200000000, 0.0000051700000000 ] - [ -0.0003541700000000, 0.0022071900000000, 0.0000191500000000 ] - [ -0.0007971700000000, 0.0020023400000000, -0.0001095300000000 ] - [ 0.0002901200000000, 0.0023979700000000, -0.0000104400000000 ] - [ 0.0000609700000000, -0.0023513600000000, 0.0001095500000000 ] - [ 0.0011460400000000, -0.0019492400000000, 0.0000100600000000 ] - [ 0.0003358900000000, -0.0022952000000000, -0.0000051000000000 ] - [ 0.0005020500000000, -0.0021420100000000, -0.0000192000000000 ] - [ -0.0000667900000000, 0.0001123200000000, -0.0019341300000000 ] - [ 0.0000960800000000, -0.0002218400000000, -0.0019675800000000 ] - [ 0.0000946500000000, -0.0002213200000000, -0.0020127800000000 ] - [ -0.0000658100000000, 0.0001123500000000, -0.0020453400000000 ] - [ -0.0000805900000000, -0.0000693500000000, 0.0019844100000000 ] - [ 0.0001142600000000, 0.0000720000000000, 0.0019580100000000 ] - [ -0.0000797200000000, -0.0000680700000000, 0.0019977100000000 ] - [ 0.0001140600000000, 0.0000718200000000, 0.0020227800000000 ] - [ 0.0030426700000000, -0.0040019100000000, 0.0007979400000000 ] - [ -0.0005748900000000, -0.0003884900000000, 0.0005199700000000 ] - [ 0.0000624600000000, 0.0001011100000000, -0.0000130300000000 ] - [ -0.0000718100000000, 0.0001239500000000, 0.0000272300000000 ] - [ 0.0007221100000000, 0.0001689600000000, 0.0008601700000000 ] - [ -0.0004555500000000, -0.0003176500000000, -0.0008248600000000 ] - [ 0.0000506800000000, 0.0000771400000000, -0.0000012100000000 ] - [ -0.0000653500000000, 0.0001020900000000, -0.0000106100000000 ] - [ 0.0030219800000000, -0.0039191900000000, -0.0007728500000000 ] - [ -0.0005745600000000, -0.0003893400000000, -0.0005208000000000 ] - [ 0.0000634400000000, 0.0000995600000000, 0.0000134600000000 ] - [ -0.0000722300000000, 0.0001235100000000, -0.0000278400000000 ] - [ 0.0007138400000000, 0.0001758300000000, -0.0008593800000000 ] - [ -0.0004537600000000, -0.0003175300000000, 0.0008268600000000 ] - [ 0.0000514200000000, 0.0000754900000000, 0.0000009100000000 ] - [ -0.0000661100000000, 0.0001028300000000, 0.0000112900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007634600000000, 0.0062930400000000, -0.0020515800000000 ] - [ 0.0005584600000000, 0.0026681000000000, -0.0000222100000000 ] - [ 0.0000300500000000, -0.0004178900000000, 0.0000112100000000 ] - [ 0.0000492600000000, -0.0004045000000000, 0.0000075400000000 ] - [ 0.0007796500000000, 0.0064842500000000, 0.0022168800000000 ] - [ 0.0004836000000000, 0.0028052300000000, 0.0000234300000000 ] - [ -0.0000560600000000, -0.0002755200000000, -0.0000109800000000 ] - [ -0.0000384900000000, -0.0002624400000000, -0.0000077900000000 ] - [ -0.0002527500000000, 0.0002932000000000, 0.0001025700000000 ] - [ 0.0001432100000000, 0.0001995400000000, -0.0000713200000000 ] - [ -0.0000466000000000, -0.0003126100000000, 0.0000116100000000 ] - [ -0.0000317400000000, -0.0003062600000000, 0.0000087600000000 ] - [ 0.0002280300000000, 0.0003427700000000, 0.0000553700000000 ] - [ -0.0001665000000000, 0.0004361800000000, -0.0001202800000000 ] - [ 0.0000535300000000, -0.0001638100000000, -0.0000087900000000 ] - [ 0.0000405100000000, -0.0001711800000000, -0.0000116800000000 ] - [ 0.0000627300000000, -0.0003214800000000, 0.0000094400000000 ] - [ 0.0005573600000000, -0.0007789100000000, -0.0001476800000000 ] - [ 0.0003334000000000, -0.0003349400000000, -0.0001339300000000 ] - [ -0.0006826600000000, -0.0005774100000000, 0.0001834800000000 ] - [ -0.0007753900000000, -0.0004324700000000, -0.0001858600000000 ] - [ 0.0002494600000000, -0.0001884200000000, 0.0001339200000000 ] - [ 0.0004647600000000, -0.0006355400000000, 0.0001442300000000 ] - [ -0.0000225800000000, -0.0001821500000000, -0.0000098500000000 ] - [ 0.0000337900000000, -0.0002757500000000, -0.0001248500000000 ] - [ 0.0000775300000000, -0.0000697000000000, 0.0000409900000000 ] - [ -0.0003694100000000, -0.0000261300000000, 0.0001569700000000 ] - [ 0.0001141300000000, -0.0002791800000000, -0.0000720700000000 ] - [ -0.0002820500000000, 0.0001160400000000, -0.0001577500000000 ] - [ 0.0002034600000000, -0.0001390800000000, 0.0000730000000000 ] - [ 0.0001229300000000, -0.0001308700000000, 0.0001242500000000 ] - [ 0.0001642400000000, 0.0000736400000000, -0.0000408700000000 ] - [ 0.0091215000000000, -0.0325851200000000, 0.0016946900000000 ] - [ -0.0000659000000000, -0.0006414500000000, 0.0019856200000000 ] - [ -0.0000486300000000, 0.0002725900000000, 0.0019879500000000 ] - [ -0.0000477200000000, 0.0002389700000000, 0.0019872100000000 ] - [ -0.0000384500000000, -0.0004652900000000, -0.0020801700000000 ] - [ -0.0000456000000000, -0.0004661300000000, -0.0018813800000000 ] - [ 0.0000473300000000, 0.0001909200000000, -0.0019878100000000 ] - [ 0.0000497600000000, 0.0001906300000000, -0.0019862600000000 ] - [ -0.0001990900000000, -0.0026970700000000, -0.0003215800000000 ] - [ -0.0004442400000000, -0.0024792000000000, 0.0000093400000000 ] - [ -0.0004611800000000, -0.0019115500000000, 0.0000032900000000 ] - [ -0.0004725300000000, -0.0019277000000000, 0.0000038400000000 ] - [ 0.0006586200000000, 0.0016463100000000, 0.0003283100000000 ] - [ 0.0004127100000000, 0.0018663200000000, -0.0000031300000000 ] - [ 0.0003964400000000, 0.0024255900000000, -0.0000031600000000 ] - [ 0.0003846500000000, 0.0024145700000000, -0.0000038900000000 ] - [ 0.0022558800000000, 0.0016124700000000, -0.0014964200000000 ] - [ -0.0040213400000000, 0.0019996900000000, -0.0021909800000000 ] - [ -0.0004052500000000, 0.0024914800000000, 0.0000014100000000 ] - [ -0.0003686700000000, 0.0024959300000000, 0.0000057300000000 ] - [ -0.0031577600000000, -0.0023349000000000, 0.0021884900000000 ] - [ 0.0031201100000000, -0.0027259000000000, 0.0015029100000000 ] - [ 0.0004894600000000, -0.0018451100000000, -0.0000056800000000 ] - [ 0.0004510700000000, -0.0018496000000000, -0.0000013800000000 ] - [ 0.0005078600000000, -0.0032440700000000, -0.0019567700000000 ] - [ -0.0001118300000000, -0.0010295600000000, -0.0019867600000000 ] - [ -0.0000458900000000, 0.0002592300000000, -0.0019879800000000 ] - [ -0.0000519000000000, 0.0002398100000000, -0.0019868900000000 ] - [ -0.0001002700000000, -0.0002542400000000, 0.0019761600000000 ] - [ -0.0000967500000000, -0.0002542200000000, 0.0020088000000000 ] - [ 0.0000456100000000, 0.0001875500000000, 0.0019895800000000 ] - [ 0.0000478800000000, 0.0001870500000000, 0.0019842100000000 ] - [ 0.0000816800000000, 0.0001178700000000, 0.0020717900000000 ] - [ -0.0003498800000000, 0.0005571600000000, 0.0016895300000000 ] - [ -0.0003498500000000, 0.0005593100000000, 0.0022828500000000 ] - [ 0.0000807000000000, 0.0001191100000000, 0.0019015800000000 ] - [ 0.0001790400000000, 0.0002597000000000, -0.0017461000000000 ] - [ -0.0000508300000000, 0.0000240800000000, -0.0019693200000000 ] - [ 0.0001788100000000, 0.0002600800000000, -0.0022294200000000 ] - [ -0.0000502600000000, 0.0000248800000000, -0.0020051200000000 ] - [ -0.0003918000000000, -0.0022446100000000, 0.0000070400000000 ] - [ -0.0006444600000000, -0.0019414700000000, 0.0005502600000000 ] - [ -0.0005108900000000, -0.0019785900000000, -0.0000040100000000 ] - [ -0.0003839300000000, -0.0020610600000000, -0.0000182300000000 ] - [ 0.0004739200000000, 0.0022807500000000, 0.0000185900000000 ] - [ 0.0003457000000000, 0.0023629700000000, 0.0000042300000000 ] - [ 0.0002148500000000, 0.0023969100000000, -0.0005437400000000 ] - [ 0.0004641200000000, 0.0020963400000000, -0.0000065600000000 ] - [ -0.0002275600000000, 0.0029105200000000, 0.0000571700000000 ] - [ -0.0004960800000000, 0.0024503200000000, -0.0000327500000000 ] - [ -0.0006563600000000, 0.0035361700000000, 0.0003059000000000 ] - [ -0.0004242200000000, 0.0024510700000000, 0.0000212700000000 ] - [ 0.0001967600000000, -0.0007858500000000, -0.0003100900000000 ] - [ 0.0004308900000000, -0.0018942000000000, -0.0000215100000000 ] - [ 0.0006274500000000, -0.0014341100000000, -0.0000556600000000 ] - [ 0.0003618700000000, -0.0018888200000000, 0.0000326000000000 ] - [ 0.0001141400000000, 0.0001682500000000, -0.0021064000000000 ] - [ -0.0002230000000000, 0.0003041000000000, -0.0022165500000000 ] - [ -0.0002204300000000, 0.0003059500000000, -0.0017584000000000 ] - [ 0.0001122200000000, 0.0001698800000000, -0.0018669000000000 ] - [ 0.0000689200000000, 0.0000439000000000, 0.0019986100000000 ] - [ -0.0000734000000000, 0.0000563700000000, 0.0019490600000000 ] - [ 0.0000686400000000, 0.0000444400000000, 0.0019781000000000 ] - [ -0.0000722300000000, 0.0000570500000000, 0.0020254900000000 ] - [ -0.0041610000000000, 0.0082928000000000, -0.0011041900000000 ] - [ -0.0001257200000000, 0.0003481900000000, 0.0003551300000000 ] - [ -0.0000739800000000, -0.0004395400000000, -0.0000957500000000 ] - [ 0.0000782900000000, -0.0004531800000000, -0.0000957400000000 ] - [ -0.0003212000000000, 0.0004651200000000, -0.0006905200000000 ] - [ -0.0000553200000000, 0.0003216100000000, -0.0004788800000000 ] - [ -0.0000356500000000, -0.0004126400000000, 0.0001181400000000 ] - [ 0.0000502200000000, -0.0004372700000000, 0.0000611300000000 ] - [ -0.0043444400000000, 0.0085445300000000, 0.0012060200000000 ] - [ -0.0001244900000000, 0.0003498900000000, -0.0003474700000000 ] - [ -0.0000730400000000, -0.0004401200000000, 0.0000954700000000 ] - [ 0.0000780200000000, -0.0004553500000000, 0.0000947000000000 ] - [ -0.0003258600000000, 0.0004787900000000, 0.0006833900000000 ] - [ -0.0000517800000000, 0.0003256400000000, 0.0004715300000000 ] - [ -0.0000344800000000, -0.0004129900000000, -0.0001185300000000 ] - [ 0.0000506500000000, -0.0004377300000000, -0.0000612200000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0246793000000000, -0.0018385900000000, 0.0392528300000000 ] - [ -0.0003175600000000, -0.0003257700000000, 0.0002011800000000 ] - [ 0.0000438100000000, -0.0000702400000000, -0.0000001600000000 ] - [ 0.0000406300000000, -0.0000761700000000, -0.0000039700000000 ] - [ 0.0246793000000000, 0.0018385900000000, 0.0392528300000000 ] - [ 0.0003175600000000, 0.0003257700000000, 0.0002011800000000 ] - [ -0.0000438100000000, 0.0000702400000000, -0.0000001600000000 ] - [ -0.0000406300000000, 0.0000761700000000, -0.0000039700000000 ] - [ -0.0001381100000000, -0.0000782500000000, -0.0013901700000000 ] - [ 0.0001033000000000, -0.0000861200000000, -0.0014014500000000 ] - [ -0.0000664400000000, -0.0000697200000000, 0.0000022300000000 ] - [ -0.0000541400000000, -0.0000675200000000, -0.0000024300000000 ] - [ -0.0001033000000000, 0.0000861200000000, -0.0014014500000000 ] - [ 0.0001381100000000, 0.0000782500000000, -0.0013901700000000 ] - [ 0.0000541400000000, 0.0000675200000000, -0.0000024300000000 ] - [ 0.0000664400000000, 0.0000697200000000, 0.0000022300000000 ] - [ -0.0000919400000000, 0.0002199100000000, 0.0000137200000000 ] - [ -0.0001389100000000, 0.0000541400000000, 0.0001468800000000 ] - [ -0.0002598700000000, -0.0004849500000000, 0.0002349200000000 ] - [ -0.0000022000000000, -0.0001443000000000, -0.0000081700000000 ] - [ 0.0000022000000000, 0.0001443000000000, -0.0000081700000000 ] - [ 0.0002598700000000, 0.0004849500000000, 0.0002349200000000 ] - [ 0.0001389100000000, -0.0000541400000000, 0.0001468800000000 ] - [ 0.0000919400000000, -0.0002199100000000, 0.0000137200000000 ] - [ -0.0000690500000000, -0.0002185600000000, -0.0001502500000000 ] - [ -0.0001087300000000, -0.0001357300000000, 0.0000221700000000 ] - [ 0.0000247700000000, -0.0000203500000000, -0.0001665000000000 ] - [ -0.0002018600000000, 0.0000872200000000, 0.0000443800000000 ] - [ -0.0000247700000000, 0.0000203500000000, -0.0001665000000000 ] - [ 0.0002018600000000, -0.0000872200000000, 0.0000443800000000 ] - [ 0.0000690500000000, 0.0002185600000000, -0.0001502500000000 ] - [ 0.0001087300000000, 0.0001357300000000, 0.0000221700000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0938430800000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0016200900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019643500000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0019716400000000 ] - [ 0.0012028400000000, 0.0000976600000000, -0.0005031900000000 ] - [ -0.0012028400000000, -0.0000976600000000, -0.0005031900000000 ] - [ 0.0000031400000000, -0.0000010900000000, -0.0019959400000000 ] - [ -0.0000031400000000, 0.0000010900000000, -0.0019959400000000 ] - [ -0.0002984600000000, -0.0024012100000000, 0.0019658000000000 ] - [ -0.0004196200000000, -0.0024861600000000, 0.0005885800000000 ] - [ -0.0004234300000000, -0.0021662000000000, 0.0000034700000000 ] - [ -0.0004321500000000, -0.0021650200000000, 0.0000090200000000 ] - [ 0.0002984600000000, 0.0024012100000000, 0.0019658000000000 ] - [ 0.0004196200000000, 0.0024861600000000, 0.0005885800000000 ] - [ 0.0004234300000000, 0.0021662000000000, 0.0000034700000000 ] - [ 0.0004321500000000, 0.0021650200000000, 0.0000090200000000 ] - [ -0.0014289100000000, 0.0024319400000000, -0.0000337700000000 ] - [ 0.0014053300000000, 0.0019250800000000, -0.0000913600000000 ] - [ -0.0004255400000000, 0.0021689000000000, -0.0000054200000000 ] - [ -0.0004311500000000, 0.0021834900000000, -0.0000047500000000 ] - [ -0.0014053300000000, -0.0019250800000000, -0.0000913600000000 ] - [ 0.0014289100000000, -0.0024319400000000, -0.0000337700000000 ] - [ 0.0004311500000000, -0.0021834900000000, -0.0000047500000000 ] - [ 0.0004255400000000, -0.0021689000000000, -0.0000054200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0108751900000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0017262400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019751400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019856000000000 ] - [ -0.0001985400000000, -0.0000172700000000, 0.0029843800000000 ] - [ 0.0001985400000000, 0.0000172700000000, 0.0029843800000000 ] - [ 0.0000043800000000, 0.0000008700000000, 0.0020059100000000 ] - [ -0.0000043800000000, -0.0000008700000000, 0.0020059100000000 ] - [ 0.0000651600000000, -0.0000852800000000, 0.0018816400000000 ] - [ -0.0003300600000000, 0.0002981100000000, 0.0014737900000000 ] - [ 0.0003300600000000, -0.0002981100000000, 0.0014737900000000 ] - [ -0.0000651600000000, 0.0000852800000000, 0.0018816400000000 ] - [ 0.0001493500000000, 0.0002425600000000, -0.0018016500000000 ] - [ -0.0000156900000000, 0.0000173900000000, -0.0020236000000000 ] - [ -0.0001493500000000, -0.0002425600000000, -0.0018016500000000 ] - [ 0.0000156900000000, -0.0000173900000000, -0.0020236000000000 ] - [ -0.0003943500000000, -0.0021055800000000, 0.0000469100000000 ] - [ -0.0004742900000000, -0.0020254500000000, 0.0003625100000000 ] - [ -0.0003885200000000, -0.0022518600000000, 0.0000220100000000 ] - [ -0.0004646600000000, -0.0022308500000000, 0.0000271800000000 ] - [ 0.0004646600000000, 0.0022308500000000, 0.0000271800000000 ] - [ 0.0003885200000000, 0.0022518600000000, 0.0000220100000000 ] - [ 0.0004742900000000, 0.0020254500000000, 0.0003625100000000 ] - [ 0.0003943500000000, 0.0021055800000000, 0.0000469100000000 ] - [ -0.0004243200000000, 0.0020339800000000, -0.0000203700000000 ] - [ -0.0005049900000000, 0.0020484600000000, -0.0000510900000000 ] - [ -0.0005543400000000, 0.0025094400000000, -0.0002192500000000 ] - [ -0.0003223600000000, 0.0025896700000000, -0.0000460500000000 ] - [ 0.0005543400000000, -0.0025094400000000, -0.0002192500000000 ] - [ 0.0003223600000000, -0.0025896700000000, -0.0000460500000000 ] - [ 0.0004243200000000, -0.0020339800000000, -0.0000203700000000 ] - [ 0.0005049900000000, -0.0020484600000000, -0.0000510900000000 ] - [ 0.0000561200000000, -0.0001205500000000, -0.0019378300000000 ] - [ 0.0000216800000000, -0.0002285600000000, -0.0020463800000000 ] - [ -0.0000216800000000, 0.0002285600000000, -0.0020463800000000 ] - [ -0.0000561200000000, 0.0001205500000000, -0.0019378300000000 ] - [ -0.0000097400000000, -0.0000090000000000, 0.0021320100000000 ] - [ -0.0000332000000000, 0.0000378900000000, 0.0020664300000000 ] - [ 0.0000097400000000, 0.0000090000000000, 0.0021320100000000 ] - [ 0.0000332000000000, -0.0000378900000000, 0.0020664300000000 ] - [ 0.0000555700000000, -0.0001290700000000, 0.0008597300000000 ] - [ 0.0002781700000000, 0.0001127400000000, 0.0005617800000000 ] - [ -0.0000360500000000, -0.0000289100000000, 0.0001001900000000 ] - [ 0.0000381700000000, -0.0000342500000000, 0.0000306600000000 ] - [ 0.0006359800000000, -0.0015349900000000, -0.0008455500000000 ] - [ -0.0001147000000000, -0.0001916200000000, -0.0005907300000000 ] - [ -0.0000056300000000, 0.0000181200000000, -0.0000738700000000 ] - [ -0.0000162200000000, 0.0000229600000000, -0.0000770000000000 ] - [ -0.0000555700000000, 0.0001290700000000, 0.0008597300000000 ] - [ -0.0002781700000000, -0.0001127400000000, 0.0005617800000000 ] - [ 0.0000360500000000, 0.0000289100000000, 0.0001001900000000 ] - [ -0.0000381700000000, 0.0000342500000000, 0.0000306600000000 ] - [ -0.0006359800000000, 0.0015349900000000, -0.0008455500000000 ] - [ 0.0001147000000000, 0.0001916200000000, -0.0005907300000000 ] - [ 0.0000056300000000, -0.0000181200000000, -0.0000738700000000 ] - [ 0.0000162200000000, -0.0000229600000000, -0.0000770000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0259271300000000, 0.0017556900000000, -0.0403837400000000 ] - [ 0.0003920400000000, 0.0001874900000000, -0.0001968600000000 ] - [ 0.0000443500000000, -0.0000710600000000, 0.0000002400000000 ] - [ 0.0000483900000000, -0.0000651100000000, 0.0000039000000000 ] - [ -0.0259271300000000, -0.0017556900000000, -0.0403837400000000 ] - [ -0.0003920400000000, -0.0001874900000000, -0.0001968600000000 ] - [ -0.0000443500000000, 0.0000710600000000, 0.0000002400000000 ] - [ -0.0000483900000000, 0.0000651100000000, 0.0000039000000000 ] - [ 0.0000457600000000, -0.0000628200000000, 0.0013900000000000 ] - [ -0.0001929500000000, -0.0000541600000000, 0.0013907000000000 ] - [ -0.0000240000000000, -0.0000702000000000, -0.0000025100000000 ] - [ -0.0000364000000000, -0.0000722200000000, 0.0000023600000000 ] - [ 0.0001929500000000, 0.0000541600000000, 0.0013907000000000 ] - [ -0.0000457600000000, 0.0000628200000000, 0.0013900000000000 ] - [ 0.0000364000000000, 0.0000722200000000, 0.0000023600000000 ] - [ 0.0000240000000000, 0.0000702000000000, -0.0000025100000000 ] - [ 0.0001790700000000, -0.0003565300000000, -0.0000138200000000 ] - [ 0.0002252500000000, -0.0001914200000000, -0.0001454400000000 ] - [ 0.0003454600000000, 0.0003384200000000, -0.0002342600000000 ] - [ 0.0000896500000000, 0.0000007400000000, 0.0000085600000000 ] - [ -0.0000896500000000, -0.0000007400000000, 0.0000085600000000 ] - [ -0.0003454600000000, -0.0003384200000000, -0.0002342600000000 ] - [ -0.0002252500000000, 0.0001914200000000, -0.0001454400000000 ] - [ -0.0001790700000000, 0.0003565300000000, -0.0000138200000000 ] - [ -0.0000201700000000, 0.0000751900000000, 0.0001502000000000 ] - [ 0.0000173900000000, -0.0000071200000000, -0.0000222900000000 ] - [ -0.0001138200000000, -0.0001172500000000, 0.0001665800000000 ] - [ 0.0001110100000000, -0.0002247100000000, -0.0000447500000000 ] - [ 0.0001138200000000, 0.0001172500000000, 0.0001665800000000 ] - [ -0.0001110100000000, 0.0002247100000000, -0.0000447500000000 ] - [ 0.0000201700000000, -0.0000751900000000, 0.0001502000000000 ] - [ -0.0000173900000000, 0.0000071200000000, -0.0000222900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.1002188900000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0023563200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020216200000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0020092100000000 ] - [ -0.0011869100000000, -0.0000977900000000, -0.0034642000000000 ] - [ 0.0011869100000000, 0.0000977900000000, -0.0034642000000000 ] - [ -0.0000001300000000, 0.0000009700000000, -0.0019887800000000 ] - [ 0.0000001300000000, -0.0000009700000000, -0.0019887800000000 ] - [ -0.0005528400000000, -0.0019593400000000, -0.0019447300000000 ] - [ -0.0004362000000000, -0.0018707800000000, -0.0005812700000000 ] - [ -0.0004344500000000, -0.0021838600000000, -0.0000037400000000 ] - [ -0.0004264200000000, -0.0021804600000000, -0.0000090300000000 ] - [ 0.0005528400000000, 0.0019593400000000, -0.0019447300000000 ] - [ 0.0004362000000000, 0.0018707800000000, -0.0005812700000000 ] - [ 0.0004344500000000, 0.0021838600000000, -0.0000037400000000 ] - [ 0.0004264200000000, 0.0021804600000000, -0.0000090300000000 ] - [ 0.0005530300000000, 0.0019026800000000, 0.0000488400000000 ] - [ -0.0022636300000000, 0.0024124600000000, 0.0001038000000000 ] - [ -0.0004279400000000, 0.0021777700000000, 0.0000052300000000 ] - [ -0.0004296600000000, 0.0021643500000000, 0.0000046600000000 ] - [ 0.0022636300000000, -0.0024124600000000, 0.0001038000000000 ] - [ -0.0005530300000000, -0.0019026800000000, 0.0000488400000000 ] - [ 0.0004296600000000, -0.0021643500000000, 0.0000046600000000 ] - [ 0.0004279400000000, -0.0021777700000000, 0.0000052300000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0151227400000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0022498100000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0020109500000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0019956900000000 ] - [ 0.0001973600000000, 0.0000189000000000, 0.0010057800000000 ] - [ -0.0001973600000000, -0.0000189000000000, 0.0010057800000000 ] - [ -0.0000009700000000, -0.0000009800000000, 0.0019787000000000 ] - [ 0.0000009700000000, 0.0000009800000000, 0.0019787000000000 ] - [ -0.0000629400000000, 0.0000838600000000, 0.0020968000000000 ] - [ 0.0003266400000000, -0.0002977900000000, 0.0025082500000000 ] - [ -0.0003266400000000, 0.0002977900000000, 0.0025082500000000 ] - [ 0.0000629400000000, -0.0000838600000000, 0.0020968000000000 ] - [ -0.0001550100000000, -0.0002410000000000, -0.0021799500000000 ] - [ 0.0000133900000000, -0.0000164500000000, -0.0019644300000000 ] - [ 0.0001550100000000, 0.0002410000000000, -0.0021799500000000 ] - [ -0.0000133900000000, 0.0000164500000000, -0.0019644300000000 ] - [ -0.0004615300000000, -0.0022419700000000, -0.0000461700000000 ] - [ -0.0003759800000000, -0.0023190500000000, -0.0003652100000000 ] - [ -0.0004755100000000, -0.0020958200000000, -0.0000218100000000 ] - [ -0.0003947400000000, -0.0021209300000000, -0.0000266000000000 ] - [ 0.0003947400000000, 0.0021209300000000, -0.0000266000000000 ] - [ 0.0004755100000000, 0.0020958200000000, -0.0000218100000000 ] - [ 0.0003759800000000, 0.0023190500000000, -0.0003652100000000 ] - [ 0.0004615300000000, 0.0022419700000000, -0.0000461700000000 ] - [ -0.0004299200000000, 0.0023095700000000, 0.0000203100000000 ] - [ -0.0003555200000000, 0.0022941100000000, 0.0000507200000000 ] - [ -0.0003072300000000, 0.0018385600000000, 0.0002184000000000 ] - [ -0.0005308700000000, 0.0017602700000000, 0.0000458100000000 ] - [ 0.0003072300000000, -0.0018385600000000, 0.0002184000000000 ] - [ 0.0005308700000000, -0.0017602700000000, 0.0000458100000000 ] - [ 0.0004299200000000, -0.0023095700000000, 0.0000203100000000 ] - [ 0.0003555200000000, -0.0022941100000000, 0.0000507200000000 ] - [ -0.0000536300000000, 0.0001182800000000, -0.0020410400000000 ] - [ -0.0000238800000000, 0.0002269500000000, -0.0019369800000000 ] - [ 0.0000238800000000, -0.0002269500000000, -0.0019369800000000 ] - [ 0.0000536300000000, -0.0001182800000000, -0.0020410400000000 ] - [ 0.0000043100000000, 0.0000108800000000, 0.0018496000000000 ] - [ 0.0000305400000000, -0.0000369600000000, 0.0019219200000000 ] - [ -0.0000043100000000, -0.0000108800000000, 0.0018496000000000 ] - [ -0.0000305400000000, 0.0000369600000000, 0.0019219200000000 ] - [ -0.0000639700000000, 0.0001441300000000, -0.0008451100000000 ] - [ -0.0002775300000000, -0.0001105800000000, -0.0005499000000000 ] - [ 0.0000347600000000, 0.0000292500000000, -0.0000986900000000 ] - [ -0.0000376700000000, 0.0000362400000000, -0.0000313300000000 ] - [ -0.0006449900000000, 0.0015450700000000, 0.0008316200000000 ] - [ 0.0001143800000000, 0.0001913100000000, 0.0005779700000000 ] - [ 0.0000039800000000, -0.0000169800000000, 0.0000714500000000 ] - [ 0.0000164900000000, -0.0000220900000000, 0.0000768200000000 ] - [ 0.0000639700000000, -0.0001441300000000, -0.0008451100000000 ] - [ 0.0002775300000000, 0.0001105800000000, -0.0005499000000000 ] - [ -0.0000347600000000, -0.0000292500000000, -0.0000986900000000 ] - [ 0.0000376700000000, -0.0000362400000000, -0.0000313300000000 ] - [ 0.0006449900000000, -0.0015450700000000, 0.0008316200000000 ] - [ -0.0001143800000000, -0.0001913100000000, 0.0005779700000000 ] - [ -0.0000039800000000, 0.0000169800000000, 0.0000714500000000 ] - [ -0.0000164900000000, 0.0000220900000000, 0.0000768200000000 ]- atom: 41 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0009602100000000, -0.0003973800000000, 0.0000000000000000 ] - [ -0.0005542900000000, -0.0002531700000000, 0.0000000000000000 ] - [ 0.0000777700000000, -0.0000134600000000, 0.0000000000000000 ] - [ 0.0000174700000000, -0.0000314200000000, 0.0000000000000000 ] - [ 0.0001451800000000, -0.0000425900000000, 0.0000000000000000 ] - [ -0.0008336200000000, -0.0001110800000000, 0.0000000000000000 ] - [ -0.0000344000000000, 0.0001092800000000, 0.0000000000000000 ] - [ -0.0000591600000000, 0.0001314800000000, 0.0000000000000000 ] - [ 0.0212450600000000, 0.0202754900000000, 0.0000000000000000 ] - [ -0.0030744800000000, -0.0002583100000000, 0.0000000000000000 ] - [ 0.0000292300000000, -0.0000207800000000, 0.0000000000000000 ] - [ -0.0000834500000000, -0.0000141600000000, 0.0000000000000000 ] - [ -0.0029508800000000, 0.0001094100000000, 0.0000000000000000 ] - [ 0.0257404700000000, -0.0252843400000000, 0.0000000000000000 ] - [ 0.0000295900000000, 0.0001310200000000, 0.0000000000000000 ] - [ 0.0000397500000000, 0.0001348500000000, 0.0000000000000000 ] - [ 0.0000353600000000, -0.0001043700000000, 0.0000000000000000 ] - [ 0.0000769300000000, 0.0000043700000000, 0.0000000000000000 ] - [ -0.0002559700000000, -0.0001752200000000, 0.0000000000000000 ] - [ 0.0002845700000000, 0.0001169800000000, 0.0000000000000000 ] - [ 0.0001151600000000, 0.0001554500000000, 0.0000000000000000 ] - [ -0.0002238200000000, 0.0000346300000000, 0.0000000000000000 ] - [ 0.0000939600000000, 0.0002424000000000, 0.0000000000000000 ] - [ -0.0001128800000000, 0.0000139200000000, 0.0000000000000000 ] - [ -0.0000122400000000, 0.0001258000000000, 0.0000000000000000 ] - [ -0.0000741700000000, -0.0000711600000000, 0.0000000000000000 ] - [ 0.0001385300000000, -0.0007228500000000, 0.0000000000000000 ] - [ -0.0005908600000000, 0.0007599000000000, 0.0000000000000000 ] - [ 0.0003659800000000, 0.0001723600000000, 0.0000000000000000 ] - [ -0.0002266400000000, 0.0001831100000000, 0.0000000000000000 ] - [ 0.0006198100000000, 0.0005083700000000, 0.0000000000000000 ] - [ -0.0004206100000000, -0.0003559600000000, 0.0000000000000000 ] - [ -0.0004597300000000, 0.0002317600000000, 0.0021205700000000 ] - [ 0.0007358400000000, -0.0000159300000000, 0.0020021900000000 ] - [ -0.0000011800000000, -0.0000298800000000, 0.0019969500000000 ] - [ 0.0000216400000000, -0.0000442600000000, 0.0019896600000000 ] - [ 0.0043014100000000, 0.0036039500000000, -0.0038470600000000 ] - [ 0.0038940400000000, -0.0026718900000000, -0.0010223300000000 ] - [ -0.0000160000000000, -0.0000610300000000, -0.0019917300000000 ] - [ -0.0000004100000000, -0.0000237900000000, -0.0019952800000000 ] - [ -0.0706504000000000, 0.0080530300000000, 0.0000000000000000 ] - [ 0.0007974700000000, -0.0020481300000000, 0.0000000000000000 ] - [ -0.0004048800000000, -0.0022308600000000, 0.0000000000000000 ] - [ -0.0003945700000000, -0.0022306600000000, 0.0000000000000000 ] - [ -0.0000021100000000, 0.0005826900000000, 0.0000000000000000 ] - [ 0.0026105000000000, 0.0021653100000000, 0.0000000000000000 ] - [ 0.0003358300000000, 0.0021460600000000, 0.0000000000000000 ] - [ 0.0004570300000000, 0.0021169500000000, 0.0000000000000000 ] - [ -0.0004161800000000, 0.0022032100000000, 0.0000000000000000 ] - [ -0.0004118900000000, 0.0022799200000000, 0.0000000000000000 ] - [ -0.0004325000000000, 0.0021059000000000, 0.0000000000000000 ] - [ -0.0004322700000000, 0.0021404600000000, 0.0000000000000000 ] - [ 0.0008687600000000, -0.0014356300000000, 0.0000000000000000 ] - [ 0.0006605000000000, -0.0022017300000000, 0.0000000000000000 ] - [ 0.0004077900000000, -0.0022306700000000, 0.0000000000000000 ] - [ 0.0004337600000000, -0.0022206500000000, 0.0000000000000000 ] - [ -0.0004597300000000, 0.0002317600000000, -0.0021205700000000 ] - [ 0.0007358400000000, -0.0000159300000000, -0.0020021900000000 ] - [ -0.0000011800000000, -0.0000298800000000, -0.0019969500000000 ] - [ 0.0000216400000000, -0.0000442600000000, -0.0019896600000000 ] - [ 0.0043014100000000, 0.0036039500000000, 0.0038470600000000 ] - [ 0.0038940400000000, -0.0026718900000000, 0.0010223300000000 ] - [ -0.0000160000000000, -0.0000610300000000, 0.0019917300000000 ] - [ -0.0000004100000000, -0.0000237900000000, 0.0019952800000000 ] - [ -0.0000622900000000, 0.0000441700000000, 0.0019559200000000 ] - [ 0.0000682800000000, -0.0000822700000000, 0.0020359500000000 ] - [ 0.0001604000000000, -0.0002132800000000, 0.0019450000000000 ] - [ -0.0000356300000000, 0.0000352300000000, 0.0020258200000000 ] - [ -0.0000902700000000, -0.0002015600000000, -0.0019945800000000 ] - [ 0.0000753300000000, 0.0000653600000000, -0.0019172300000000 ] - [ -0.0003665600000000, 0.0002370400000000, -0.0018667100000000 ] - [ 0.0007186400000000, -0.0000071300000000, -0.0021007300000000 ] - [ -0.0004417000000000, -0.0021762200000000, 0.0000000000000000 ] - [ -0.0005823500000000, -0.0022813300000000, 0.0000000000000000 ] - [ -0.0005875700000000, -0.0025385000000000, 0.0000000000000000 ] - [ -0.0004356500000000, -0.0020463100000000, 0.0000000000000000 ] - [ 0.0003371100000000, 0.0021962100000000, 0.0000000000000000 ] - [ 0.0005333600000000, 0.0020316400000000, 0.0000000000000000 ] - [ 0.0028328400000000, 0.0001293600000000, 0.0000000000000000 ] - [ 0.0010542800000000, 0.0029416700000000, 0.0000000000000000 ] - [ -0.0004916900000000, 0.0021211000000000, 0.0000000000000000 ] - [ -0.0003835500000000, 0.0021611400000000, 0.0000000000000000 ] - [ -0.0007875000000000, 0.0019213600000000, 0.0000000000000000 ] - [ -0.0002993700000000, 0.0022919500000000, 0.0000000000000000 ] - [ 0.0003640400000000, -0.0022748400000000, 0.0000000000000000 ] - [ 0.0005150100000000, -0.0021127800000000, 0.0000000000000000 ] - [ 0.0003626800000000, -0.0022588400000000, 0.0000000000000000 ] - [ 0.0005172200000000, -0.0021779700000000, 0.0000000000000000 ] - [ -0.0000622900000000, 0.0000441700000000, -0.0019559200000000 ] - [ 0.0000682800000000, -0.0000822700000000, -0.0020359500000000 ] - [ 0.0001604000000000, -0.0002132800000000, -0.0019450000000000 ] - [ -0.0000356300000000, 0.0000352300000000, -0.0020258200000000 ] - [ -0.0000902700000000, -0.0002015600000000, 0.0019945800000000 ] - [ 0.0000753300000000, 0.0000653600000000, 0.0019172300000000 ] - [ -0.0003665600000000, 0.0002370400000000, 0.0018667100000000 ] - [ 0.0007186400000000, -0.0000071300000000, 0.0021007300000000 ] - [ 0.0035406600000000, -0.0015905500000000, -0.0048031900000000 ] - [ -0.0006644100000000, -0.0007766000000000, -0.0003270000000000 ] - [ 0.0000596600000000, 0.0000915300000000, -0.0000271300000000 ] - [ -0.0000429000000000, 0.0000699900000000, -0.0000078500000000 ] - [ 0.0035406600000000, -0.0015905500000000, 0.0048031900000000 ] - [ -0.0006644100000000, -0.0007766000000000, 0.0003270000000000 ] - [ 0.0000596600000000, 0.0000915300000000, 0.0000271300000000 ] - [ -0.0000429000000000, 0.0000699900000000, 0.0000078500000000 ] - [ 0.0004846800000000, 0.0008304700000000, -0.0004655700000000 ] - [ -0.0005042400000000, -0.0009000800000000, 0.0001341600000000 ] - [ 0.0000036700000000, 0.0000283900000000, -0.0000403700000000 ] - [ -0.0000414200000000, 0.0001426500000000, 0.0000418300000000 ] - [ 0.0004846800000000, 0.0008304700000000, 0.0004655700000000 ] - [ -0.0005042400000000, -0.0009000800000000, -0.0001341600000000 ] - [ 0.0000036700000000, 0.0000283900000000, 0.0000403700000000 ] - [ -0.0000414200000000, 0.0001426500000000, -0.0000418300000000 ]- atom: 41 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0008650300000000, 0.0002556000000000, 0.0000000000000000 ] - [ 0.0006371800000000, 0.0001103000000000, 0.0000000000000000 ] - [ 0.0000068300000000, -0.0001274200000000, 0.0000000000000000 ] - [ 0.0000719700000000, -0.0001101600000000, 0.0000000000000000 ] - [ -0.0002384600000000, 0.0001827700000000, 0.0000000000000000 ] - [ 0.0007494900000000, 0.0002543500000000, 0.0000000000000000 ] - [ -0.0000516900000000, 0.0000330100000000, 0.0000000000000000 ] - [ -0.0000280800000000, 0.0000120700000000, 0.0000000000000000 ] - [ -0.0209445800000000, -0.0196153100000000, 0.0000000000000000 ] - [ 0.0029957600000000, 0.0001114300000000, 0.0000000000000000 ] - [ -0.0001169700000000, -0.0001197000000000, 0.0000000000000000 ] - [ -0.0000005900000000, -0.0001263600000000, 0.0000000000000000 ] - [ 0.0030358800000000, 0.0000302900000000, 0.0000000000000000 ] - [ -0.0263202800000000, 0.0264966800000000, 0.0000000000000000 ] - [ 0.0000572200000000, 0.0000120600000000, 0.0000000000000000 ] - [ 0.0000462800000000, 0.0000064100000000, 0.0000000000000000 ] - [ 0.0000513700000000, -0.0000393500000000, 0.0000000000000000 ] - [ 0.0000096500000000, -0.0001466400000000, 0.0000000000000000 ] - [ 0.0003433300000000, 0.0000341000000000, 0.0000000000000000 ] - [ -0.0001973400000000, -0.0002577000000000, 0.0000000000000000 ] - [ -0.0002027500000000, -0.0000116800000000, 0.0000000000000000 ] - [ 0.0001374000000000, 0.0001076700000000, 0.0000000000000000 ] - [ -0.0001792500000000, -0.0000984300000000, 0.0000000000000000 ] - [ 0.0000239700000000, 0.0001289000000000, 0.0000000000000000 ] - [ -0.0000773500000000, -0.0002659600000000, 0.0000000000000000 ] - [ -0.0000111400000000, -0.0000694100000000, 0.0000000000000000 ] - [ -0.0002414400000000, 0.0005804800000000, 0.0000000000000000 ] - [ 0.0005170000000000, -0.0008984400000000, 0.0000000000000000 ] - [ -0.0002787700000000, -0.0000284800000000, 0.0000000000000000 ] - [ 0.0003134800000000, -0.0000381500000000, 0.0000000000000000 ] - [ -0.0005247600000000, -0.0003775400000000, 0.0000000000000000 ] - [ 0.0004986000000000, 0.0005051200000000, 0.0000000000000000 ] - [ 0.0004601400000000, -0.0002309400000000, 0.0018660300000000 ] - [ -0.0007357700000000, 0.0000171300000000, 0.0019825600000000 ] - [ 0.0000018400000000, 0.0000293100000000, 0.0019854000000000 ] - [ -0.0000199800000000, 0.0000441000000000, 0.0019944400000000 ] - [ -0.0042652700000000, -0.0035735000000000, -0.0001773300000000 ] - [ -0.0039425700000000, 0.0027056800000000, -0.0029998300000000 ] - [ 0.0000153600000000, 0.0000602100000000, -0.0019930200000000 ] - [ 0.0000026500000000, 0.0000227600000000, -0.0019880300000000 ] - [ 0.0700073900000000, -0.0142642700000000, 0.0000000000000000 ] - [ -0.0016557200000000, -0.0023048700000000, 0.0000000000000000 ] - [ -0.0004534400000000, -0.0021192400000000, 0.0000000000000000 ] - [ -0.0004617100000000, -0.0021232200000000, 0.0000000000000000 ] - [ 0.0008715200000000, 0.0037357700000000, 0.0000000000000000 ] - [ -0.0017589300000000, 0.0021899000000000, 0.0000000000000000 ] - [ 0.0005215800000000, 0.0022024300000000, 0.0000000000000000 ] - [ 0.0003993400000000, 0.0022344600000000, 0.0000000000000000 ] - [ -0.0004429000000000, 0.0021487900000000, 0.0000000000000000 ] - [ -0.0004414800000000, 0.0020735200000000, 0.0000000000000000 ] - [ -0.0004256300000000, 0.0022443800000000, 0.0000000000000000 ] - [ -0.0004250700000000, 0.0022088300000000, 0.0000000000000000 ] - [ -0.0000150500000000, -0.0029175800000000, 0.0000000000000000 ] - [ 0.0001985900000000, -0.0021488600000000, 0.0000000000000000 ] - [ 0.0004475500000000, -0.0021212000000000, 0.0000000000000000 ] - [ 0.0004228400000000, -0.0021299300000000, 0.0000000000000000 ] - [ 0.0004601400000000, -0.0002309400000000, -0.0018660300000000 ] - [ -0.0007357700000000, 0.0000171300000000, -0.0019825600000000 ] - [ 0.0000018400000000, 0.0000293100000000, -0.0019854000000000 ] - [ -0.0000199800000000, 0.0000441000000000, -0.0019944400000000 ] - [ -0.0042652700000000, -0.0035735000000000, 0.0001773300000000 ] - [ -0.0039425700000000, 0.0027056800000000, 0.0029998300000000 ] - [ 0.0000153600000000, 0.0000602100000000, 0.0019930200000000 ] - [ 0.0000026500000000, 0.0000227600000000, 0.0019880300000000 ] - [ 0.0000643600000000, -0.0000434100000000, 0.0020247500000000 ] - [ -0.0000666600000000, 0.0000828800000000, 0.0019482800000000 ] - [ -0.0001601300000000, 0.0002158300000000, 0.0020395200000000 ] - [ 0.0000362000000000, -0.0000356300000000, 0.0019577800000000 ] - [ 0.0000928200000000, 0.0001988600000000, -0.0019880500000000 ] - [ -0.0000745600000000, -0.0000668600000000, -0.0020653300000000 ] - [ 0.0003703000000000, -0.0002225600000000, -0.0021118100000000 ] - [ -0.0007185200000000, 0.0000010400000000, -0.0018898900000000 ] - [ -0.0004182300000000, -0.0021756300000000, 0.0000000000000000 ] - [ -0.0002716600000000, -0.0020727800000000, 0.0000000000000000 ] - [ -0.0002766200000000, -0.0018150800000000, 0.0000000000000000 ] - [ -0.0004140800000000, -0.0023068600000000, 0.0000000000000000 ] - [ 0.0005183600000000, 0.0021526000000000, 0.0000000000000000 ] - [ 0.0003220100000000, 0.0023177700000000, 0.0000000000000000 ] - [ -0.0019163500000000, 0.0041844500000000, 0.0000000000000000 ] - [ -0.0002118800000000, 0.0013923300000000, 0.0000000000000000 ] - [ -0.0003650800000000, 0.0022285900000000, 0.0000000000000000 ] - [ -0.0004759600000000, 0.0021884900000000, 0.0000000000000000 ] - [ -0.0000731700000000, 0.0024290300000000, 0.0000000000000000 ] - [ -0.0005575200000000, 0.0020580000000000, 0.0000000000000000 ] - [ 0.0004934600000000, -0.0020753500000000, 0.0000000000000000 ] - [ 0.0003386600000000, -0.0022358800000000, 0.0000000000000000 ] - [ 0.0004930600000000, -0.0020938000000000, 0.0000000000000000 ] - [ 0.0003390100000000, -0.0021725400000000, 0.0000000000000000 ] - [ 0.0000643600000000, -0.0000434100000000, -0.0020247500000000 ] - [ -0.0000666600000000, 0.0000828800000000, -0.0019482800000000 ] - [ -0.0001601300000000, 0.0002158300000000, -0.0020395200000000 ] - [ 0.0000362000000000, -0.0000356300000000, -0.0019577800000000 ] - [ 0.0000928200000000, 0.0001988600000000, 0.0019880500000000 ] - [ -0.0000745600000000, -0.0000668600000000, 0.0020653300000000 ] - [ 0.0003703000000000, -0.0002225600000000, 0.0021118100000000 ] - [ -0.0007185200000000, 0.0000010400000000, 0.0018898900000000 ] - [ -0.0035265000000000, 0.0015592700000000, 0.0047180100000000 ] - [ 0.0006639700000000, 0.0007768900000000, 0.0003297400000000 ] - [ -0.0000603600000000, -0.0000897200000000, 0.0000270200000000 ] - [ 0.0000449400000000, -0.0000681800000000, 0.0000065200000000 ] - [ -0.0035265000000000, 0.0015592700000000, -0.0047180100000000 ] - [ 0.0006639700000000, 0.0007768900000000, -0.0003297400000000 ] - [ -0.0000603600000000, -0.0000897200000000, -0.0000270200000000 ] - [ 0.0000449400000000, -0.0000681800000000, -0.0000065200000000 ] - [ -0.0004909300000000, -0.0008315300000000, 0.0004607900000000 ] - [ 0.0005052400000000, 0.0008958300000000, -0.0001363200000000 ] - [ -0.0000048100000000, -0.0000315600000000, 0.0000407000000000 ] - [ 0.0000433300000000, -0.0001372900000000, -0.0000401300000000 ] - [ -0.0004909300000000, -0.0008315300000000, -0.0004607900000000 ] - [ 0.0005052400000000, 0.0008958300000000, 0.0001363200000000 ] - [ -0.0000048100000000, -0.0000315600000000, -0.0000407000000000 ] - [ 0.0000433300000000, -0.0001372900000000, 0.0000401300000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004437000000000, 0.0005637200000000, 0.0000000000000000 ] - [ -0.0001342100000000, 0.0002888400000000, 0.0000000000000000 ] - [ 0.0000498700000000, -0.0003787100000000, 0.0000000000000000 ] - [ 0.0000430600000000, -0.0003805100000000, 0.0000000000000000 ] - [ -0.0000255500000000, 0.0003845600000000, 0.0000000000000000 ] - [ 0.0007418800000000, 0.0008329400000000, 0.0000000000000000 ] - [ -0.0000641400000000, -0.0002368300000000, 0.0000000000000000 ] - [ -0.0000531800000000, -0.0002443900000000, 0.0000000000000000 ] - [ 0.0215503500000000, 0.0387732400000000, 0.0000000000000000 ] - [ 0.0003077300000000, 0.0005197700000000, 0.0000000000000000 ] - [ -0.0000036700000000, -0.0005610000000000, 0.0000000000000000 ] - [ -0.0000451300000000, -0.0004777300000000, 0.0000000000000000 ] - [ -0.0002686500000000, 0.0006882700000000, 0.0000000000000000 ] - [ -0.0301389500000000, 0.0412798700000000, 0.0000000000000000 ] - [ 0.0000568900000000, -0.0003400400000000, 0.0000000000000000 ] - [ 0.0000044000000000, -0.0004236800000000, 0.0000000000000000 ] - [ -0.0000828800000000, -0.0001891300000000, 0.0000000000000000 ] - [ -0.0000634700000000, -0.0002382400000000, 0.0000000000000000 ] - [ 0.0005811100000000, 0.0001340100000000, 0.0000000000000000 ] - [ -0.0001309900000000, -0.0002513200000000, 0.0000000000000000 ] - [ -0.0000262700000000, -0.0000946600000000, 0.0000000000000000 ] - [ 0.0001519200000000, -0.0000289400000000, 0.0000000000000000 ] - [ -0.0002050000000000, -0.0001000900000000, 0.0000000000000000 ] - [ -0.0002800200000000, 0.0002370900000000, 0.0000000000000000 ] - [ 0.0002538400000000, -0.0008918000000000, 0.0000000000000000 ] - [ -0.0001767900000000, -0.0005524700000000, 0.0000000000000000 ] - [ -0.0008686500000000, -0.0006187900000000, 0.0000000000000000 ] - [ 0.0006806100000000, -0.0010487600000000, 0.0000000000000000 ] - [ -0.0004565300000000, -0.0007342300000000, 0.0000000000000000 ] - [ 0.0003877700000000, -0.0006421000000000, 0.0000000000000000 ] - [ 0.0003151000000000, -0.0005308200000000, 0.0000000000000000 ] - [ -0.0000192800000000, -0.0004794200000000, 0.0000000000000000 ] - [ 0.0002945600000000, -0.0005239500000000, 0.0017673800000000 ] - [ -0.0000233300000000, -0.0003055300000000, 0.0016816400000000 ] - [ -0.0000643500000000, 0.0002567800000000, 0.0019951700000000 ] - [ -0.0000608200000000, 0.0002432600000000, 0.0019918300000000 ] - [ 0.0016132600000000, -0.0001759800000000, -0.0022198900000000 ] - [ -0.0012353100000000, -0.0005604800000000, -0.0017158900000000 ] - [ 0.0000608200000000, 0.0003245900000000, -0.0019771400000000 ] - [ 0.0000866000000000, 0.0003205600000000, -0.0019911700000000 ] - [ 0.0107935400000000, -0.1000180600000000, 0.0000000000000000 ] - [ -0.0003005100000000, -0.0029270500000000, 0.0000000000000000 ] - [ -0.0004829400000000, -0.0016568300000000, 0.0000000000000000 ] - [ -0.0004818800000000, -0.0017609400000000, 0.0000000000000000 ] - [ -0.0011598700000000, 0.0150161800000000, 0.0000000000000000 ] - [ 0.0004146100000000, 0.0020445400000000, 0.0000000000000000 ] - [ 0.0003987500000000, 0.0027390400000000, 0.0000000000000000 ] - [ 0.0003693500000000, 0.0025724300000000, 0.0000000000000000 ] - [ -0.0005307500000000, 0.0018108900000000, 0.0000000000000000 ] - [ -0.0004560400000000, 0.0018091800000000, 0.0000000000000000 ] - [ -0.0003924600000000, 0.0024913100000000, 0.0000000000000000 ] - [ -0.0003609000000000, 0.0024932900000000, 0.0000000000000000 ] - [ -0.0003113800000000, -0.0036265800000000, 0.0000000000000000 ] - [ 0.0004529600000000, -0.0027020500000000, 0.0000000000000000 ] - [ 0.0004852600000000, -0.0018289000000000, 0.0000000000000000 ] - [ 0.0004714700000000, -0.0018448500000000, 0.0000000000000000 ] - [ 0.0002945600000000, -0.0005239500000000, -0.0017673800000000 ] - [ -0.0000233300000000, -0.0003055300000000, -0.0016816400000000 ] - [ -0.0000643500000000, 0.0002567800000000, -0.0019951700000000 ] - [ -0.0000608200000000, 0.0002432600000000, -0.0019918300000000 ] - [ 0.0016132600000000, -0.0001759800000000, 0.0022198900000000 ] - [ -0.0012353100000000, -0.0005604800000000, 0.0017158900000000 ] - [ 0.0000608200000000, 0.0003245900000000, 0.0019771400000000 ] - [ 0.0000866000000000, 0.0003205600000000, 0.0019911700000000 ] - [ 0.0000004100000000, 0.0001092100000000, 0.0019321900000000 ] - [ -0.0000912600000000, 0.0001919700000000, 0.0019075500000000 ] - [ -0.0001745400000000, 0.0002307300000000, 0.0021312500000000 ] - [ 0.0001243100000000, -0.0000728900000000, 0.0020530000000000 ] - [ 0.0001204400000000, 0.0007379900000000, -0.0021252400000000 ] - [ -0.0000325000000000, 0.0002789700000000, -0.0021099100000000 ] - [ 0.0001764100000000, 0.0013652600000000, -0.0016549300000000 ] - [ -0.0002230500000000, 0.0002768800000000, -0.0015776100000000 ] - [ -0.0002952800000000, -0.0018156600000000, 0.0000000000000000 ] - [ -0.0007894300000000, -0.0014938600000000, 0.0000000000000000 ] - [ -0.0005353400000000, -0.0014953900000000, 0.0000000000000000 ] - [ -0.0004251000000000, -0.0018140300000000, 0.0000000000000000 ] - [ 0.0004513100000000, 0.0026285200000000, 0.0000000000000000 ] - [ 0.0002845800000000, 0.0026634300000000, 0.0000000000000000 ] - [ -0.0015902100000000, 0.0038019900000000, 0.0000000000000000 ] - [ 0.0011993500000000, 0.0025782500000000, 0.0000000000000000 ] - [ -0.0003754500000000, 0.0023898200000000, 0.0000000000000000 ] - [ -0.0004152900000000, 0.0023901000000000, 0.0000000000000000 ] - [ -0.0001740800000000, 0.0023877000000000, 0.0000000000000000 ] - [ -0.0005449800000000, 0.0018651000000000, 0.0000000000000000 ] - [ 0.0005087400000000, -0.0020213900000000, 0.0000000000000000 ] - [ 0.0004288400000000, -0.0021005200000000, 0.0000000000000000 ] - [ 0.0005272700000000, -0.0020190900000000, 0.0000000000000000 ] - [ 0.0003657400000000, -0.0020969900000000, 0.0000000000000000 ] - [ 0.0000004100000000, 0.0001092100000000, -0.0019321900000000 ] - [ -0.0000912600000000, 0.0001919700000000, -0.0019075500000000 ] - [ -0.0001745400000000, 0.0002307300000000, -0.0021312500000000 ] - [ 0.0001243100000000, -0.0000728900000000, -0.0020530000000000 ] - [ 0.0001204400000000, 0.0007379900000000, 0.0021252400000000 ] - [ -0.0000325000000000, 0.0002789700000000, 0.0021099100000000 ] - [ 0.0001764100000000, 0.0013652600000000, 0.0016549300000000 ] - [ -0.0002230500000000, 0.0002768800000000, 0.0015776100000000 ] - [ -0.0003880200000000, 0.0015393800000000, 0.0004828200000000 ] - [ -0.0001617300000000, 0.0011501900000000, -0.0001484900000000 ] - [ -0.0000883100000000, -0.0006280700000000, 0.0000999300000000 ] - [ 0.0000143200000000, -0.0005664700000000, 0.0000784300000000 ] - [ -0.0003880200000000, 0.0015393800000000, -0.0004828200000000 ] - [ -0.0001617300000000, 0.0011501900000000, 0.0001484900000000 ] - [ -0.0000883100000000, -0.0006280700000000, -0.0000999300000000 ] - [ 0.0000143200000000, -0.0005664700000000, -0.0000784300000000 ] - [ 0.0007042200000000, -0.0001820100000000, 0.0017455700000000 ] - [ -0.0001208600000000, -0.0001670200000000, 0.0003530500000000 ] - [ -0.0001721700000000, -0.0006103400000000, -0.0001797800000000 ] - [ 0.0000572200000000, -0.0005921200000000, -0.0001626700000000 ] - [ 0.0007042200000000, -0.0001820100000000, -0.0017455700000000 ] - [ -0.0001208600000000, -0.0001670200000000, -0.0003530500000000 ] - [ -0.0001721700000000, -0.0006103400000000, 0.0001797800000000 ] - [ 0.0000572200000000, -0.0005921200000000, 0.0001626700000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005392000000000, -0.0007107200000000, 0.0000000000000000 ] - [ 0.0002251300000000, -0.0004312800000000, 0.0000000000000000 ] - [ 0.0000374200000000, 0.0002392300000000, 0.0000000000000000 ] - [ 0.0000469500000000, 0.0002388400000000, 0.0000000000000000 ] - [ -0.0000675800000000, -0.0002440300000000, 0.0000000000000000 ] - [ -0.0008346900000000, -0.0006936600000000, 0.0000000000000000 ] - [ -0.0000227600000000, 0.0003801100000000, 0.0000000000000000 ] - [ -0.0000366000000000, 0.0003882200000000, 0.0000000000000000 ] - [ -0.0205609600000000, -0.0377145700000000, 0.0000000000000000 ] - [ -0.0004066000000000, -0.0006683600000000, 0.0000000000000000 ] - [ -0.0000860200000000, 0.0004218400000000, 0.0000000000000000 ] - [ -0.0000437300000000, 0.0003381800000000, 0.0000000000000000 ] - [ 0.0003744900000000, -0.0005521100000000, 0.0000000000000000 ] - [ 0.0290209600000000, -0.0401582400000000, 0.0000000000000000 ] - [ 0.0000330200000000, 0.0004851000000000, 0.0000000000000000 ] - [ 0.0000858000000000, 0.0005673200000000, 0.0000000000000000 ] - [ 0.0001695800000000, 0.0000499200000000, 0.0000000000000000 ] - [ 0.0001500400000000, 0.0000988200000000, 0.0000000000000000 ] - [ -0.0004952900000000, -0.0002767800000000, 0.0000000000000000 ] - [ 0.0002185300000000, 0.0001072300000000, 0.0000000000000000 ] - [ -0.0000610100000000, 0.0002396800000000, 0.0000000000000000 ] - [ -0.0002360200000000, 0.0001760600000000, 0.0000000000000000 ] - [ 0.0001181900000000, 0.0002392100000000, 0.0000000000000000 ] - [ 0.0001936100000000, -0.0000978400000000, 0.0000000000000000 ] - [ -0.0003388000000000, 0.0007464100000000, 0.0000000000000000 ] - [ 0.0000873300000000, 0.0004117400000000, 0.0000000000000000 ] - [ 0.0007794500000000, 0.0004795400000000, 0.0000000000000000 ] - [ -0.0007686600000000, 0.0009160200000000, 0.0000000000000000 ] - [ 0.0005379600000000, 0.0008747700000000, 0.0000000000000000 ] - [ -0.0002956800000000, 0.0007848900000000, 0.0000000000000000 ] - [ -0.0002218500000000, 0.0006706800000000, 0.0000000000000000 ] - [ 0.0001029800000000, 0.0006280600000000, 0.0000000000000000 ] - [ -0.0002969400000000, 0.0005268000000000, 0.0022072100000000 ] - [ 0.0000230400000000, 0.0003075100000000, 0.0022970300000000 ] - [ 0.0000669700000000, -0.0002569100000000, 0.0019784900000000 ] - [ 0.0000589300000000, -0.0002438200000000, 0.0019824000000000 ] - [ -0.0016236400000000, 0.0001579900000000, -0.0017401900000000 ] - [ 0.0012390900000000, 0.0005524500000000, -0.0022531300000000 ] - [ -0.0000626200000000, -0.0003254600000000, -0.0019990800000000 ] - [ -0.0000841400000000, -0.0003220900000000, -0.0019851400000000 ] - [ -0.0115159000000000, 0.0933539700000000, 0.0000000000000000 ] - [ -0.0005584300000000, -0.0014005200000000, 0.0000000000000000 ] - [ -0.0003727700000000, -0.0026825600000000, 0.0000000000000000 ] - [ -0.0003743300000000, -0.0025838100000000, 0.0000000000000000 ] - [ 0.0019945700000000, -0.0103996600000000, 0.0000000000000000 ] - [ 0.0004385600000000, 0.0022856800000000, 0.0000000000000000 ] - [ 0.0004569300000000, 0.0015961000000000, 0.0000000000000000 ] - [ 0.0004860500000000, 0.0017677300000000, 0.0000000000000000 ] - [ -0.0003247900000000, 0.0025295300000000, 0.0000000000000000 ] - [ -0.0004027000000000, 0.0025279600000000, 0.0000000000000000 ] - [ -0.0004644600000000, 0.0018443300000000, 0.0000000000000000 ] - [ -0.0004960000000000, 0.0018473300000000, 0.0000000000000000 ] - [ 0.0011721700000000, -0.0007059400000000, 0.0000000000000000 ] - [ 0.0004017200000000, -0.0016342400000000, 0.0000000000000000 ] - [ 0.0003703400000000, -0.0025089700000000, 0.0000000000000000 ] - [ 0.0003829000000000, -0.0024981700000000, 0.0000000000000000 ] - [ -0.0002969400000000, 0.0005268000000000, -0.0022072100000000 ] - [ 0.0000230400000000, 0.0003075100000000, -0.0022970300000000 ] - [ 0.0000669700000000, -0.0002569100000000, -0.0019784900000000 ] - [ 0.0000589300000000, -0.0002438200000000, -0.0019824000000000 ] - [ -0.0016236400000000, 0.0001579900000000, 0.0017401900000000 ] - [ 0.0012390900000000, 0.0005524500000000, 0.0022531300000000 ] - [ -0.0000626200000000, -0.0003254600000000, 0.0019990800000000 ] - [ -0.0000841400000000, -0.0003220900000000, 0.0019851400000000 ] - [ 0.0000041200000000, -0.0001108800000000, 0.0020422000000000 ] - [ 0.0000930200000000, -0.0001927200000000, 0.0020685000000000 ] - [ 0.0001735300000000, -0.0002255700000000, 0.0018432200000000 ] - [ -0.0001256700000000, 0.0000756700000000, 0.0019221000000000 ] - [ -0.0001182000000000, -0.0007365800000000, -0.0018524400000000 ] - [ 0.0000322800000000, -0.0002820400000000, -0.0018649400000000 ] - [ -0.0001761100000000, -0.0013882900000000, -0.0023331600000000 ] - [ 0.0002259600000000, -0.0002807400000000, -0.0024080500000000 ] - [ -0.0005583800000000, -0.0025281500000000, 0.0000000000000000 ] - [ -0.0000692700000000, -0.0028465200000000, 0.0000000000000000 ] - [ -0.0003229400000000, -0.0028506200000000, 0.0000000000000000 ] - [ -0.0004259100000000, -0.0025306100000000, 0.0000000000000000 ] - [ 0.0004059700000000, 0.0017100100000000, 0.0000000000000000 ] - [ 0.0005667800000000, 0.0016745700000000, 0.0000000000000000 ] - [ 0.0024682200000000, 0.0005209100000000, 0.0000000000000000 ] - [ -0.0003510600000000, 0.0017544000000000, 0.0000000000000000 ] - [ -0.0004826100000000, 0.0019480500000000, 0.0000000000000000 ] - [ -0.0004447700000000, 0.0019468300000000, 0.0000000000000000 ] - [ -0.0006820200000000, 0.0019557300000000, 0.0000000000000000 ] - [ -0.0003113600000000, 0.0024788400000000, 0.0000000000000000 ] - [ 0.0003454300000000, -0.0023217000000000, 0.0000000000000000 ] - [ 0.0004220800000000, -0.0022420200000000, 0.0000000000000000 ] - [ 0.0003278800000000, -0.0023201700000000, 0.0000000000000000 ] - [ 0.0004886500000000, -0.0022418700000000, 0.0000000000000000 ] - [ 0.0000041200000000, -0.0001108800000000, -0.0020422000000000 ] - [ 0.0000930200000000, -0.0001927200000000, -0.0020685000000000 ] - [ 0.0001735300000000, -0.0002255700000000, -0.0018432200000000 ] - [ -0.0001256700000000, 0.0000756700000000, -0.0019221000000000 ] - [ -0.0001182000000000, -0.0007365800000000, 0.0018524400000000 ] - [ 0.0000322800000000, -0.0002820400000000, 0.0018649400000000 ] - [ -0.0001761100000000, -0.0013882900000000, 0.0023331600000000 ] - [ 0.0002259600000000, -0.0002807400000000, 0.0024080500000000 ] - [ 0.0003856500000000, -0.0015588800000000, -0.0004691900000000 ] - [ 0.0001601700000000, -0.0011666700000000, 0.0001499100000000 ] - [ 0.0000866200000000, 0.0006303100000000, -0.0000987100000000 ] - [ -0.0000132900000000, 0.0005706700000000, -0.0000788600000000 ] - [ 0.0003856500000000, -0.0015588800000000, 0.0004691900000000 ] - [ 0.0001601700000000, -0.0011666700000000, -0.0001499100000000 ] - [ 0.0000866200000000, 0.0006303100000000, 0.0000987100000000 ] - [ -0.0000132900000000, 0.0005706700000000, 0.0000788600000000 ] - [ -0.0006964000000000, 0.0001931800000000, -0.0017341400000000 ] - [ 0.0001220400000000, 0.0001788200000000, -0.0003553700000000 ] - [ 0.0001751900000000, 0.0006109100000000, 0.0001835100000000 ] - [ -0.0000570600000000, 0.0005959900000000, 0.0001658000000000 ] - [ -0.0006964000000000, 0.0001931800000000, 0.0017341400000000 ] - [ 0.0001220400000000, 0.0001788200000000, 0.0003553700000000 ] - [ 0.0001751900000000, 0.0006109100000000, -0.0001835100000000 ] - [ -0.0000570600000000, 0.0005959900000000, -0.0001658000000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000391200000000, -0.0000700500000000, -0.0011603400000000 ] - [ 0.0000427200000000, -0.0000720600000000, -0.0005973400000000 ] - [ 0.0000420200000000, -0.0000695900000000, 0.0000138300000000 ] - [ 0.0000435400000000, -0.0000705400000000, 0.0000067300000000 ] - [ -0.0000365200000000, 0.0000726600000000, -0.0011019500000000 ] - [ -0.0000465300000000, 0.0000701100000000, -0.0004451600000000 ] - [ -0.0000423800000000, 0.0000721600000000, -0.0000117200000000 ] - [ -0.0000429300000000, 0.0000727000000000, -0.0000028700000000 ] - [ -0.0000830500000000, -0.0001507700000000, 0.0062590900000000 ] - [ -0.0000497000000000, -0.0000731200000000, 0.0023412300000000 ] - [ -0.0000430100000000, -0.0000692600000000, 0.0000136100000000 ] - [ -0.0000422400000000, -0.0000695400000000, 0.0000068000000000 ] - [ 0.0000474500000000, 0.0000685100000000, 0.0024905600000000 ] - [ 0.0001117300000000, -0.0000203900000000, 0.0055271300000000 ] - [ 0.0000425500000000, 0.0000731500000000, -0.0000053100000000 ] - [ 0.0000425600000000, 0.0000723400000000, -0.0000132900000000 ] - [ 0.0000422800000000, -0.0000706800000000, -0.0000065300000000 ] - [ 0.0000440700000000, -0.0000707000000000, 0.0000244500000000 ] - [ 0.0000390900000000, -0.0000723800000000, -0.0004137200000000 ] - [ 0.0000445200000000, -0.0000712600000000, 0.0000778500000000 ] - [ -0.0000430600000000, 0.0000718800000000, -0.0000199800000000 ] - [ -0.0000428900000000, 0.0000718500000000, -0.0000054800000000 ] - [ -0.0000402800000000, 0.0000716500000000, -0.0003881300000000 ] - [ -0.0000433500000000, 0.0000704100000000, -0.0000200600000000 ] - [ -0.0000437900000000, -0.0000687800000000, -0.0000638100000000 ] - [ -0.0000427100000000, -0.0000694100000000, 0.0000233200000000 ] - [ -0.0000406900000000, -0.0000659300000000, 0.0002050000000000 ] - [ -0.0000476400000000, -0.0000622200000000, 0.0000293900000000 ] - [ 0.0000440100000000, 0.0000741800000000, -0.0000910200000000 ] - [ 0.0000425700000000, 0.0000735300000000, 0.0000268300000000 ] - [ 0.0000448400000000, 0.0000779700000000, 0.0001677000000000 ] - [ 0.0000415100000000, 0.0000744000000000, 0.0000351600000000 ] - [ -0.0000606500000000, -0.0003227200000000, 0.0039349700000000 ] - [ 0.0000196100000000, 0.0000073100000000, 0.0025713600000000 ] - [ -0.0000007600000000, 0.0000025600000000, 0.0019868000000000 ] - [ -0.0000018700000000, 0.0000032800000000, 0.0019954000000000 ] - [ -0.0034716000000000, -0.0021898200000000, -0.0020786300000000 ] - [ 0.0028916800000000, -0.0015004800000000, -0.0020229100000000 ] - [ 0.0000025700000000, 0.0000042900000000, -0.0019908600000000 ] - [ 0.0000032100000000, -0.0000000900000000, -0.0019903700000000 ] - [ -0.0006654500000000, -0.0018542700000000, -0.0337284300000000 ] - [ -0.0004264100000000, -0.0021646200000000, -0.0004467200000000 ] - [ -0.0004281300000000, -0.0021706000000000, 0.0000056000000000 ] - [ -0.0004270900000000, -0.0021724800000000, 0.0000000800000000 ] - [ 0.0004308100000000, 0.0021373900000000, -0.0029331000000000 ] - [ 0.0004291300000000, 0.0021682400000000, -0.0008391600000000 ] - [ 0.0004262200000000, 0.0021673400000000, -0.0000175800000000 ] - [ 0.0004272800000000, 0.0021688400000000, -0.0000163600000000 ] - [ -0.0004257500000000, 0.0021691300000000, 0.0004104300000000 ] - [ -0.0004290900000000, 0.0021708200000000, 0.0004106500000000 ] - [ -0.0004286300000000, 0.0021666500000000, 0.0000099500000000 ] - [ -0.0004268300000000, 0.0021685100000000, 0.0000098400000000 ] - [ 0.0004265900000000, -0.0021643500000000, 0.0010508200000000 ] - [ 0.0004271600000000, -0.0021672000000000, 0.0002974800000000 ] - [ 0.0004251300000000, -0.0021698900000000, -0.0000024000000000 ] - [ 0.0004272900000000, -0.0021703900000000, 0.0000030100000000 ] - [ 0.0000611700000000, 0.0003270400000000, -0.0000234000000000 ] - [ -0.0000177900000000, -0.0000054900000000, -0.0014021500000000 ] - [ 0.0000035500000000, -0.0000041600000000, -0.0019794900000000 ] - [ 0.0000021100000000, -0.0000047700000000, -0.0019767300000000 ] - [ 0.0034730600000000, 0.0021897300000000, 0.0018839900000000 ] - [ -0.0028902200000000, 0.0014990400000000, 0.0019392800000000 ] - [ -0.0000039200000000, -0.0000068300000000, 0.0019810900000000 ] - [ -0.0000004400000000, -0.0000027400000000, 0.0019794000000000 ] - [ 0.0000193200000000, -0.0000182500000000, 0.0020107000000000 ] - [ 0.0000082800000000, -0.0000042200000000, 0.0020071100000000 ] - [ -0.0002560800000000, 0.0005449600000000, 0.0023479000000000 ] - [ -0.0000219100000000, 0.0000075200000000, 0.0020313200000000 ] - [ -0.0000051900000000, 0.0000534300000000, -0.0020041700000000 ] - [ -0.0000200600000000, -0.0000342400000000, -0.0020346300000000 ] - [ 0.0001082100000000, 0.0003077000000000, -0.0022050300000000 ] - [ 0.0000122700000000, 0.0000201500000000, -0.0020328300000000 ] - [ -0.0004271600000000, -0.0021703300000000, -0.0000444900000000 ] - [ -0.0004260900000000, -0.0021716400000000, -0.0000454600000000 ] - [ -0.0004278600000000, -0.0021732700000000, -0.0000456100000000 ] - [ -0.0004254500000000, -0.0021704000000000, -0.0000443900000000 ] - [ 0.0004276600000000, 0.0021660200000000, 0.0000070700000000 ] - [ 0.0004273700000000, 0.0021663500000000, -0.0000034200000000 ] - [ 0.0004359500000000, 0.0021594700000000, -0.0004503100000000 ] - [ 0.0004264700000000, 0.0021673700000000, -0.0000687500000000 ] - [ -0.0004269300000000, 0.0021674900000000, -0.0000007600000000 ] - [ -0.0004278500000000, 0.0021679400000000, 0.0000036000000000 ] - [ -0.0004279400000000, 0.0021703500000000, 0.0005166500000000 ] - [ -0.0004258700000000, 0.0021696900000000, 0.0000822700000000 ] - [ 0.0004274400000000, -0.0021690900000000, 0.0000321100000000 ] - [ 0.0004267000000000, -0.0021685200000000, 0.0000828300000000 ] - [ 0.0004253600000000, -0.0021699800000000, 0.0000326400000000 ] - [ 0.0004287800000000, -0.0021683400000000, 0.0000828600000000 ] - [ -0.0000190700000000, 0.0000176500000000, -0.0019562600000000 ] - [ -0.0000080900000000, 0.0000035600000000, -0.0019631600000000 ] - [ 0.0002604700000000, -0.0005491500000000, -0.0016198200000000 ] - [ 0.0000191300000000, -0.0000059600000000, -0.0019381400000000 ] - [ 0.0000054200000000, -0.0000593300000000, 0.0019641700000000 ] - [ 0.0000181800000000, 0.0000310100000000, 0.0019333000000000 ] - [ -0.0001112200000000, -0.0003083700000000, 0.0017674700000000 ] - [ -0.0000078700000000, -0.0000228900000000, 0.0019410800000000 ] - [ -0.0043688000000000, 0.0017398900000000, 0.0088307400000000 ] - [ -0.0001954100000000, -0.0003300600000000, -0.0000877300000000 ] - [ -0.0000109500000000, -0.0000035600000000, 0.0000022700000000 ] - [ 0.0000044800000000, 0.0000067700000000, -0.0000028200000000 ] - [ 0.0045610100000000, -0.0018600800000000, 0.0091079300000000 ] - [ 0.0001929700000000, 0.0003178400000000, -0.0000883700000000 ] - [ 0.0000106400000000, 0.0000084300000000, 0.0000037700000000 ] - [ -0.0000028700000000, -0.0000005100000000, -0.0000005200000000 ] - [ 0.0002003000000000, 0.0005244600000000, 0.0000471100000000 ] - [ 0.0001443600000000, 0.0005372400000000, -0.0001178000000000 ] - [ -0.0000260900000000, -0.0000279800000000, -0.0000168400000000 ] - [ 0.0000492100000000, -0.0000641100000000, 0.0000433000000000 ] - [ -0.0002017800000000, -0.0005213400000000, 0.0000592500000000 ] - [ -0.0001436300000000, -0.0005332700000000, -0.0001139000000000 ] - [ 0.0000282000000000, 0.0000286300000000, -0.0000182200000000 ] - [ -0.0000497600000000, 0.0000708900000000, 0.0000421300000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0039048700000000, 0.0018797500000000, 0.0018283300000000 ] - [ 0.0010140000000000, -0.0003640900000000, -0.0003640500000000 ] - [ -0.0001953300000000, -0.0001295100000000, 0.0000522300000000 ] - [ 0.0001873300000000, -0.0000437900000000, -0.0000175800000000 ] - [ 0.0014192500000000, -0.0002613200000000, 0.0015890100000000 ] - [ 0.0013009200000000, 0.0014368700000000, -0.0004416400000000 ] - [ -0.0000284700000000, 0.0001191700000000, 0.0000045400000000 ] - [ 0.0000418400000000, -0.0000362400000000, 0.0000061400000000 ] - [ -0.0039943700000000, -0.0020309700000000, 0.0018212400000000 ] - [ 0.0009245400000000, 0.0002244100000000, -0.0003604800000000 ] - [ -0.0002843800000000, -0.0000128400000000, 0.0000519600000000 ] - [ 0.0000983400000000, -0.0000993300000000, -0.0000176700000000 ] - [ 0.0015039400000000, 0.0004162000000000, 0.0015863100000000 ] - [ 0.0013956600000000, -0.0012983100000000, -0.0004293500000000 ] - [ 0.0000601200000000, 0.0000233200000000, 0.0000042300000000 ] - [ 0.0001307900000000, 0.0001790100000000, 0.0000060200000000 ] - [ 0.0000601200000000, -0.0000233200000000, -0.0000042300000000 ] - [ 0.0001307900000000, -0.0001790100000000, -0.0000060200000000 ] - [ 0.0015039400000000, -0.0004162000000000, -0.0015863100000000 ] - [ 0.0013956600000000, 0.0012983100000000, 0.0004293500000000 ] - [ -0.0002843800000000, 0.0000128400000000, -0.0000519600000000 ] - [ 0.0000983400000000, 0.0000993300000000, 0.0000176700000000 ] - [ -0.0039943700000000, 0.0020309700000000, -0.0018212400000000 ] - [ 0.0009245400000000, -0.0002244100000000, 0.0003604800000000 ] - [ -0.0000284700000000, -0.0001191700000000, -0.0000045400000000 ] - [ 0.0000418400000000, 0.0000362400000000, -0.0000061400000000 ] - [ 0.0014192500000000, 0.0002613200000000, -0.0015890100000000 ] - [ 0.0013009200000000, -0.0014368700000000, 0.0004416400000000 ] - [ -0.0001953300000000, 0.0001295100000000, -0.0000522300000000 ] - [ 0.0001873300000000, 0.0000437900000000, 0.0000175800000000 ] - [ -0.0039048700000000, -0.0018797500000000, -0.0018283300000000 ] - [ 0.0010140000000000, 0.0003640900000000, 0.0003640500000000 ] - [ 0.0030188100000000, -0.0042109700000000, 0.0020385900000000 ] - [ -0.0005753900000000, -0.0001263500000000, 0.0022749200000000 ] - [ 0.0000616000000000, -0.0000736900000000, 0.0019590300000000 ] - [ -0.0000734500000000, 0.0000775800000000, 0.0020313500000000 ] - [ 0.0030471200000000, 0.0042935700000000, -0.0019186700000000 ] - [ -0.0005751900000000, 0.0001236100000000, -0.0017184500000000 ] - [ 0.0000630300000000, 0.0000738700000000, -0.0020293700000000 ] - [ -0.0000727100000000, -0.0000775400000000, -0.0019572900000000 ] - [ 0.0030953100000000, -0.0025473100000000, -0.0044246300000000 ] - [ -0.0010917700000000, -0.0023392400000000, -0.0001956600000000 ] - [ -0.0003663700000000, -0.0022637900000000, -0.0000112500000000 ] - [ -0.0004707100000000, -0.0021616700000000, 0.0000037600000000 ] - [ 0.0009151600000000, 0.0028778300000000, -0.0002012400000000 ] - [ -0.0000769200000000, 0.0020543000000000, -0.0001432600000000 ] - [ 0.0004312700000000, 0.0020030400000000, 0.0000273000000000 ] - [ 0.0003848000000000, 0.0022324400000000, -0.0000496200000000 ] - [ 0.0000604400000000, 0.0014757900000000, -0.0001999800000000 ] - [ -0.0009348100000000, 0.0022989200000000, -0.0001448100000000 ] - [ -0.0004214000000000, 0.0023492200000000, 0.0000273500000000 ] - [ -0.0004685500000000, 0.0021198600000000, -0.0000498700000000 ] - [ 0.0039722500000000, -0.0017720700000000, -0.0045039000000000 ] - [ -0.0002383100000000, -0.0020186800000000, -0.0001932500000000 ] - [ 0.0004880800000000, -0.0020886400000000, -0.0000113100000000 ] - [ 0.0003840600000000, -0.0021899400000000, 0.0000036800000000 ] - [ 0.0007193600000000, -0.0003242300000000, -0.0026347600000000 ] - [ -0.0004520200000000, -0.0000529900000000, -0.0018797200000000 ] - [ 0.0000505700000000, -0.0000339500000000, -0.0019901900000000 ] - [ -0.0000675900000000, 0.0000499700000000, -0.0019775300000000 ] - [ 0.0007173800000000, 0.0003228400000000, 0.0013536300000000 ] - [ -0.0004570500000000, 0.0000536300000000, 0.0021086900000000 ] - [ 0.0000520700000000, 0.0000342100000000, 0.0019985200000000 ] - [ -0.0000668500000000, -0.0000499000000000, 0.0020115000000000 ] - [ 0.0000630300000000, -0.0000738700000000, 0.0020293700000000 ] - [ -0.0000727100000000, 0.0000775400000000, 0.0019572900000000 ] - [ 0.0030471200000000, -0.0042935700000000, 0.0019186700000000 ] - [ -0.0005751900000000, -0.0001236100000000, 0.0017184500000000 ] - [ 0.0000616000000000, 0.0000736900000000, -0.0019590300000000 ] - [ -0.0000734500000000, -0.0000775800000000, -0.0020313500000000 ] - [ 0.0030188100000000, 0.0042109700000000, -0.0020385900000000 ] - [ -0.0005753900000000, 0.0001263500000000, -0.0022749200000000 ] - [ -0.0004214000000000, -0.0023492200000000, -0.0000273500000000 ] - [ -0.0004685500000000, -0.0021198600000000, 0.0000498700000000 ] - [ 0.0000604400000000, -0.0014757900000000, 0.0001999800000000 ] - [ -0.0009348100000000, -0.0022989200000000, 0.0001448100000000 ] - [ 0.0004880800000000, 0.0020886400000000, 0.0000113100000000 ] - [ 0.0003840600000000, 0.0021899400000000, -0.0000036800000000 ] - [ 0.0039722500000000, 0.0017720700000000, 0.0045039000000000 ] - [ -0.0002383100000000, 0.0020186800000000, 0.0001932500000000 ] - [ -0.0003663700000000, 0.0022637900000000, 0.0000112500000000 ] - [ -0.0004707100000000, 0.0021616700000000, -0.0000037600000000 ] - [ 0.0030953100000000, 0.0025473100000000, 0.0044246300000000 ] - [ -0.0010917700000000, 0.0023392400000000, 0.0001956600000000 ] - [ 0.0004312700000000, -0.0020030400000000, -0.0000273000000000 ] - [ 0.0003848000000000, -0.0022324400000000, 0.0000496200000000 ] - [ 0.0009151600000000, -0.0028778300000000, 0.0002012400000000 ] - [ -0.0000769200000000, -0.0020543000000000, 0.0001432600000000 ] - [ 0.0000520700000000, -0.0000342100000000, -0.0019985200000000 ] - [ -0.0000668500000000, 0.0000499000000000, -0.0020115000000000 ] - [ 0.0007173800000000, -0.0003228400000000, -0.0013536300000000 ] - [ -0.0004570500000000, -0.0000536300000000, -0.0021086900000000 ] - [ 0.0000505700000000, 0.0000339500000000, 0.0019901900000000 ] - [ -0.0000675900000000, -0.0000499700000000, 0.0019775300000000 ] - [ 0.0007193600000000, 0.0003242300000000, 0.0026347600000000 ] - [ -0.0004520200000000, 0.0000529900000000, 0.0018797200000000 ] - [ -0.0236986100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0020131500000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000830900000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000667800000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0018010100000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0005321000000000, 0.0000000000000000, 0.0000000000000000 ] - [ -0.0000606800000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0000499600000000, 0.0000000000000000, 0.0000000000000000 ] - [ 0.0003294700000000, -0.0005713600000000, -0.0001913100000000 ] - [ 0.0003278000000000, 0.0005724900000000, -0.0001878100000000 ] - [ 0.0003294700000000, 0.0005713600000000, 0.0001913100000000 ] - [ 0.0003278000000000, -0.0005724900000000, 0.0001878100000000 ] - [ 0.0000556000000000, -0.0001321300000000, 0.0000344400000000 ] - [ 0.0000563000000000, 0.0001334700000000, 0.0000329000000000 ] - [ 0.0000556000000000, 0.0001321300000000, -0.0000344400000000 ] - [ 0.0000563000000000, -0.0001334700000000, -0.0000329000000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019020000000000, 0.0012489000000000, -0.0038222800000000 ] - [ 0.0001700900000000, -0.0007817000000000, -0.0001221500000000 ] - [ 0.0001082300000000, 0.0005050700000000, -0.0000040700000000 ] - [ 0.0000367100000000, 0.0005141600000000, -0.0000030900000000 ] - [ -0.0030557700000000, -0.0010811600000000, -0.0028689700000000 ] - [ 0.0007273300000000, 0.0003974700000000, -0.0003980400000000 ] - [ -0.0000093200000000, 0.0006412900000000, 0.0000187300000000 ] - [ -0.0000962400000000, 0.0006694900000000, -0.0000264500000000 ] - [ -0.0019020000000000, 0.0012489000000000, 0.0038222800000000 ] - [ -0.0001700900000000, -0.0007817000000000, 0.0001221500000000 ] - [ -0.0001082300000000, 0.0005050700000000, 0.0000040700000000 ] - [ -0.0000367100000000, 0.0005141600000000, 0.0000030900000000 ] - [ 0.0030557700000000, -0.0010811600000000, 0.0028689700000000 ] - [ -0.0007273300000000, 0.0003974700000000, 0.0003980400000000 ] - [ 0.0000093200000000, 0.0006412900000000, -0.0000187300000000 ] - [ 0.0000962400000000, 0.0006694900000000, 0.0000264500000000 ] - [ 0.0000796100000000, 0.0004990600000000, -0.0000185700000000 ] - [ -0.0000064600000000, 0.0005274100000000, 0.0000264400000000 ] - [ -0.0029574600000000, -0.0012355000000000, 0.0028563400000000 ] - [ 0.0008243200000000, 0.0002681200000000, 0.0003883700000000 ] - [ 0.0000188500000000, 0.0006466600000000, 0.0000040700000000 ] - [ -0.0000515700000000, 0.0006563800000000, 0.0000031700000000 ] - [ 0.0017925800000000, 0.0013888200000000, 0.0037856400000000 ] - [ 0.0000820700000000, -0.0006432800000000, 0.0001194800000000 ] - [ -0.0000796100000000, 0.0004990600000000, 0.0000185700000000 ] - [ 0.0000064600000000, 0.0005274100000000, -0.0000264400000000 ] - [ 0.0029574600000000, -0.0012355000000000, -0.0028563400000000 ] - [ -0.0008243200000000, 0.0002681200000000, -0.0003883700000000 ] - [ -0.0000188500000000, 0.0006466600000000, -0.0000040700000000 ] - [ 0.0000515700000000, 0.0006563800000000, -0.0000031700000000 ] - [ -0.0017925800000000, 0.0013888200000000, -0.0037856400000000 ] - [ -0.0000820700000000, -0.0006432800000000, -0.0001194800000000 ] - [ -0.0040570300000000, 0.0085530800000000, 0.0017996300000000 ] - [ -0.0003877500000000, 0.0003499600000000, 0.0020992300000000 ] - [ 0.0000983400000000, -0.0004389500000000, 0.0019575700000000 ] - [ 0.0001220900000000, -0.0004530100000000, 0.0019493000000000 ] - [ 0.0040570300000000, 0.0085530800000000, -0.0017996300000000 ] - [ 0.0003877500000000, 0.0003499600000000, -0.0020992300000000 ] - [ -0.0000983400000000, -0.0004389500000000, -0.0019575700000000 ] - [ -0.0001220900000000, -0.0004530100000000, -0.0019493000000000 ] - [ -0.0020065500000000, -0.0006175300000000, 0.0018089900000000 ] - [ -0.0012065300000000, -0.0010111200000000, -0.0003259000000000 ] - [ -0.0003386100000000, -0.0027988500000000, -0.0000067000000000 ] - [ -0.0003578000000000, -0.0027368600000000, 0.0000033600000000 ] - [ 0.0012609500000000, 0.0019850900000000, -0.0005236200000000 ] - [ -0.0004713200000000, 0.0019967200000000, -0.0005352700000000 ] - [ 0.0004541500000000, 0.0015587200000000, 0.0000286100000000 ] - [ 0.0005664700000000, 0.0015749900000000, 0.0000667600000000 ] - [ -0.0012609500000000, 0.0019850900000000, 0.0005236200000000 ] - [ 0.0004713200000000, 0.0019967200000000, 0.0005352700000000 ] - [ -0.0004541500000000, 0.0015587200000000, -0.0000286100000000 ] - [ -0.0005664700000000, 0.0015749900000000, -0.0000667600000000 ] - [ 0.0020065500000000, -0.0006175300000000, -0.0018089900000000 ] - [ 0.0012065300000000, -0.0010111200000000, 0.0003259000000000 ] - [ 0.0003386100000000, -0.0027988500000000, 0.0000067000000000 ] - [ 0.0003578000000000, -0.0027368600000000, -0.0000033600000000 ] - [ 0.0001718000000000, 0.0004725100000000, -0.0004396100000000 ] - [ -0.0003143800000000, 0.0003245100000000, -0.0017954400000000 ] - [ 0.0000748600000000, -0.0004124600000000, -0.0020038800000000 ] - [ 0.0001006600000000, -0.0004374300000000, -0.0020067300000000 ] - [ -0.0001718000000000, 0.0004725100000000, 0.0004396100000000 ] - [ 0.0003143800000000, 0.0003245100000000, 0.0017954400000000 ] - [ -0.0000748600000000, -0.0004124600000000, 0.0020038800000000 ] - [ -0.0001006600000000, -0.0004374300000000, 0.0020067300000000 ] - [ 0.0001016100000000, -0.0004394200000000, 0.0020139100000000 ] - [ 0.0001232800000000, -0.0004536000000000, 0.0020207400000000 ] - [ -0.0038695600000000, 0.0082857800000000, 0.0020737200000000 ] - [ -0.0003888200000000, 0.0003488600000000, 0.0018747200000000 ] - [ -0.0001016100000000, -0.0004394200000000, -0.0020139100000000 ] - [ -0.0001232800000000, -0.0004536000000000, -0.0020207400000000 ] - [ 0.0038695600000000, 0.0082857800000000, -0.0020737200000000 ] - [ 0.0003888200000000, 0.0003488600000000, -0.0018747200000000 ] - [ -0.0003967400000000, -0.0027796600000000, -0.0000285900000000 ] - [ -0.0002868700000000, -0.0027623400000000, -0.0000662600000000 ] - [ 0.0004020100000000, -0.0023572100000000, 0.0005205600000000 ] - [ -0.0013269700000000, -0.0023430000000000, 0.0005352800000000 ] - [ 0.0005184900000000, 0.0015394400000000, 0.0000067000000000 ] - [ 0.0004975900000000, 0.0016000900000000, -0.0000033400000000 ] - [ -0.0011428600000000, 0.0037131700000000, -0.0017899300000000 ] - [ -0.0003498000000000, 0.0033296900000000, 0.0003227900000000 ] - [ -0.0005184900000000, 0.0015394400000000, -0.0000067000000000 ] - [ -0.0004975900000000, 0.0016000900000000, 0.0000033400000000 ] - [ 0.0011428600000000, 0.0037131700000000, 0.0017899300000000 ] - [ 0.0003498000000000, 0.0033296900000000, -0.0003227900000000 ] - [ 0.0003967400000000, -0.0027796600000000, 0.0000285900000000 ] - [ 0.0002868700000000, -0.0027623400000000, 0.0000662600000000 ] - [ -0.0004020100000000, -0.0023572100000000, -0.0005205600000000 ] - [ 0.0013269700000000, -0.0023430000000000, -0.0005352800000000 ] - [ 0.0000781100000000, -0.0004130700000000, -0.0019676000000000 ] - [ 0.0001016600000000, -0.0004383000000000, -0.0019634800000000 ] - [ 0.0001701800000000, 0.0004716400000000, -0.0035198200000000 ] - [ -0.0003196800000000, 0.0003224300000000, -0.0021770300000000 ] - [ -0.0000781100000000, -0.0004130700000000, 0.0019676000000000 ] - [ -0.0001016600000000, -0.0004383000000000, 0.0019634800000000 ] - [ -0.0001701800000000, 0.0004716400000000, 0.0035198200000000 ] - [ 0.0003196800000000, 0.0003224300000000, 0.0021770300000000 ] - [ 0.0000000000000000, -0.0445208500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0019805600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009008300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009067500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0030599300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0018388300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0008883400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0009034100000000, 0.0000000000000000 ] - [ -0.0005724800000000, 0.0013618600000000, 0.0003360800000000 ] - [ 0.0005724800000000, 0.0013618600000000, -0.0003360800000000 ] - [ 0.0005713300000000, 0.0013574500000000, 0.0003390900000000 ] - [ -0.0005713300000000, 0.0013574500000000, -0.0003390900000000 ] - [ -0.0001327200000000, 0.0007141900000000, -0.0000141300000000 ] - [ 0.0001327200000000, 0.0007141900000000, 0.0000141300000000 ] - [ 0.0001317500000000, 0.0007118100000000, -0.0000142300000000 ] - [ -0.0001317500000000, 0.0007118100000000, 0.0000142300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0019093600000000, -0.0042029000000000, 0.0017571900000000 ] - [ 0.0000856700000000, -0.0003107300000000, -0.0001586700000000 ] - [ 0.0001157500000000, 0.0001328500000000, -0.0000223800000000 ] - [ 0.0001268700000000, 0.0000747700000000, 0.0000194000000000 ] - [ 0.0007893500000000, -0.0005722100000000, 0.0009467800000000 ] - [ -0.0030725200000000, -0.0027668500000000, -0.0005214500000000 ] - [ -0.0000811500000000, 0.0002213300000000, -0.0000101400000000 ] - [ -0.0001623900000000, 0.0002276900000000, -0.0000005100000000 ] - [ 0.0018473500000000, 0.0040986600000000, 0.0017565800000000 ] - [ -0.0000054200000000, 0.0001735700000000, -0.0001561300000000 ] - [ 0.0000270300000000, -0.0002746600000000, -0.0000222400000000 ] - [ 0.0000399900000000, -0.0002173300000000, 0.0000194200000000 ] - [ 0.0008692300000000, 0.0007243300000000, 0.0009341900000000 ] - [ -0.0029960900000000, 0.0029182700000000, -0.0005064000000000 ] - [ 0.0000068300000000, -0.0000793100000000, -0.0000103400000000 ] - [ -0.0000736900000000, -0.0000841500000000, -0.0000002300000000 ] - [ 0.0000811500000000, -0.0002213300000000, -0.0000101400000000 ] - [ 0.0001623900000000, -0.0002276900000000, -0.0000005100000000 ] - [ -0.0007893500000000, 0.0005722100000000, 0.0009467800000000 ] - [ 0.0030725200000000, 0.0027668500000000, -0.0005214500000000 ] - [ -0.0001157500000000, -0.0001328500000000, -0.0000223800000000 ] - [ -0.0001268700000000, -0.0000747700000000, 0.0000194000000000 ] - [ -0.0019093600000000, 0.0042029000000000, 0.0017571900000000 ] - [ -0.0000856700000000, 0.0003107300000000, -0.0001586700000000 ] - [ -0.0000068300000000, 0.0000793100000000, -0.0000103400000000 ] - [ 0.0000736900000000, 0.0000841500000000, -0.0000002300000000 ] - [ -0.0008692300000000, -0.0007243300000000, 0.0009341900000000 ] - [ 0.0029960900000000, -0.0029182700000000, -0.0005064000000000 ] - [ -0.0000270300000000, 0.0002746600000000, -0.0000222400000000 ] - [ -0.0000399900000000, 0.0002173300000000, 0.0000194200000000 ] - [ -0.0018473500000000, -0.0040986600000000, 0.0017565800000000 ] - [ 0.0000054200000000, -0.0001735700000000, -0.0001561300000000 ] - [ 0.0007796900000000, -0.0011455000000000, 0.0028298500000000 ] - [ 0.0005227100000000, 0.0003497500000000, 0.0025378400000000 ] - [ -0.0000137200000000, -0.0000949800000000, 0.0020824600000000 ] - [ 0.0000283800000000, -0.0000951900000000, 0.0020111000000000 ] - [ 0.0007898900000000, 0.0011637100000000, -0.0011225200000000 ] - [ 0.0005243900000000, -0.0003527900000000, -0.0014261000000000 ] - [ -0.0000102000000000, 0.0000954300000000, -0.0018827200000000 ] - [ 0.0000264500000000, 0.0000956800000000, -0.0019523100000000 ] - [ -0.0052869700000000, -0.0016299100000000, 0.0091190100000000 ] - [ -0.0007540700000000, -0.0023162600000000, -0.0000880500000000 ] - [ -0.0004522600000000, -0.0020702800000000, 0.0000039100000000 ] - [ -0.0004346700000000, -0.0020854200000000, -0.0000010800000000 ] - [ 0.0008896400000000, 0.0004175300000000, 0.0000532600000000 ] - [ 0.0002923600000000, 0.0018128100000000, -0.0001144600000000 ] - [ 0.0004654500000000, 0.0023505600000000, -0.0000175300000000 ] - [ 0.0003841000000000, 0.0023288600000000, 0.0000431100000000 ] - [ 0.0000347400000000, 0.0039010700000000, 0.0000534400000000 ] - [ -0.0005666300000000, 0.0025195500000000, -0.0001174700000000 ] - [ -0.0003834300000000, 0.0019838500000000, -0.0000177700000000 ] - [ -0.0004688700000000, 0.0020006800000000, 0.0000425500000000 ] - [ -0.0042418800000000, -0.0025874400000000, 0.0088207200000000 ] - [ 0.0000931300000000, -0.0020164100000000, -0.0000898300000000 ] - [ 0.0004011700000000, -0.0022644300000000, 0.0000037300000000 ] - [ 0.0004164300000000, -0.0022436600000000, -0.0000011800000000 ] - [ -0.0008554400000000, 0.0006846300000000, -0.0028224100000000 ] - [ 0.0008318100000000, 0.0004743900000000, -0.0025671100000000 ] - [ -0.0000002500000000, -0.0001175300000000, -0.0020555100000000 ] - [ 0.0000117200000000, -0.0000605500000000, -0.0020571800000000 ] - [ -0.0008646400000000, -0.0006890300000000, 0.0011429600000000 ] - [ 0.0008271400000000, -0.0004749300000000, 0.0013979800000000 ] - [ 0.0000033700000000, 0.0001183800000000, 0.0019098400000000 ] - [ 0.0000097300000000, 0.0000610900000000, 0.0019064900000000 ] - [ 0.0000137200000000, 0.0000949800000000, 0.0020824600000000 ] - [ -0.0000283800000000, 0.0000951900000000, 0.0020111000000000 ] - [ -0.0007796900000000, 0.0011455000000000, 0.0028298500000000 ] - [ -0.0005227100000000, -0.0003497500000000, 0.0025378400000000 ] - [ 0.0000102000000000, -0.0000954300000000, -0.0018827200000000 ] - [ -0.0000264500000000, -0.0000956800000000, -0.0019523100000000 ] - [ -0.0007898900000000, -0.0011637100000000, -0.0011225200000000 ] - [ -0.0005243900000000, 0.0003527900000000, -0.0014261000000000 ] - [ -0.0004654500000000, -0.0023505600000000, -0.0000175300000000 ] - [ -0.0003841000000000, -0.0023288600000000, 0.0000431100000000 ] - [ -0.0008896400000000, -0.0004175300000000, 0.0000532600000000 ] - [ -0.0002923600000000, -0.0018128100000000, -0.0001144600000000 ] - [ 0.0004522600000000, 0.0020702800000000, 0.0000039100000000 ] - [ 0.0004346700000000, 0.0020854200000000, -0.0000010800000000 ] - [ 0.0052869700000000, 0.0016299100000000, 0.0091190100000000 ] - [ 0.0007540700000000, 0.0023162600000000, -0.0000880500000000 ] - [ -0.0004011700000000, 0.0022644300000000, 0.0000037300000000 ] - [ -0.0004164300000000, 0.0022436600000000, -0.0000011800000000 ] - [ 0.0042418800000000, 0.0025874400000000, 0.0088207200000000 ] - [ -0.0000931300000000, 0.0020164100000000, -0.0000898300000000 ] - [ 0.0003834300000000, -0.0019838500000000, -0.0000177700000000 ] - [ 0.0004688700000000, -0.0020006800000000, 0.0000425500000000 ] - [ -0.0000347400000000, -0.0039010700000000, 0.0000534400000000 ] - [ 0.0005666300000000, -0.0025195500000000, -0.0001174700000000 ] - [ 0.0000002500000000, 0.0001175300000000, -0.0020555100000000 ] - [ -0.0000117200000000, 0.0000605500000000, -0.0020571800000000 ] - [ 0.0008554400000000, -0.0006846300000000, -0.0028224100000000 ] - [ -0.0008318100000000, -0.0004743900000000, -0.0025671100000000 ] - [ -0.0000033700000000, -0.0001183800000000, 0.0019098400000000 ] - [ -0.0000097300000000, -0.0000610900000000, 0.0019064900000000 ] - [ 0.0008646400000000, 0.0006890300000000, 0.0011429600000000 ] - [ -0.0008271400000000, 0.0004749300000000, 0.0013979800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0468088000000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0009539200000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001677800000000 ] - [ 0.0000000000000000, 0.0000000000000000, -0.0001734100000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0038645000000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0010129300000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001773700000000 ] - [ 0.0000000000000000, 0.0000000000000000, 0.0001608700000000 ] - [ 0.0001907200000000, -0.0003375100000000, -0.0008498100000000 ] - [ 0.0001881900000000, 0.0003376200000000, -0.0008416500000000 ] - [ -0.0001881900000000, -0.0003376200000000, -0.0008416500000000 ] - [ -0.0001907200000000, 0.0003375100000000, -0.0008498100000000 ] - [ 0.0000326400000000, -0.0000140200000000, 0.0007442400000000 ] - [ 0.0000345300000000, 0.0000161400000000, 0.0007412700000000 ] - [ -0.0000345300000000, -0.0000161400000000, 0.0007412700000000 ] - [ -0.0000326400000000, 0.0000140200000000, 0.0007442400000000 ]