# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/d3a43ece-7832-4f9c-b0b4-48d9a302291e/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 Dy2S3 / Pnma (62) / materials id 8850](https://mdr.nims.go.jp/datasets/badda7ac-3fdd-4fd0-9c74-3628c9901c01) ## 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: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 3, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 7.181982840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.838612360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.957298170000000 ] # c points: - symbol: S # 1 coordinates: [ 0.648972140000000, 0.250000000000000, 0.281662500000000 ] mass: 32.065000 - symbol: S # 2 coordinates: [ 0.351027860000000, 0.750000000000000, 0.718337500000000 ] mass: 32.065000 - symbol: S # 3 coordinates: [ 0.148972140000000, 0.250000000000000, 0.218337500000000 ] mass: 32.065000 - symbol: S # 4 coordinates: [ 0.851027860000000, 0.750000000000000, 0.781662500000000 ] mass: 32.065000 - symbol: S # 5 coordinates: [ 0.623527120000000, 0.750000000000000, 0.567293100000000 ] mass: 32.065000 - symbol: S # 6 coordinates: [ 0.376472880000000, 0.250000000000000, 0.432706900000000 ] mass: 32.065000 - symbol: S # 7 coordinates: [ 0.123527120000000, 0.750000000000000, 0.932706900000000 ] mass: 32.065000 - symbol: S # 8 coordinates: [ 0.876472880000000, 0.250000000000000, 0.067293100000000 ] mass: 32.065000 - symbol: S # 9 coordinates: [ 0.506339610000000, 0.250000000000000, 0.891067520000000 ] mass: 32.065000 - symbol: S # 10 coordinates: [ 0.493660390000000, 0.750000000000000, 0.108932480000000 ] mass: 32.065000 - symbol: S # 11 coordinates: [ 0.006339610000000, 0.250000000000000, 0.608932480000000 ] mass: 32.065000 - symbol: S # 12 coordinates: [ 0.993660390000000, 0.750000000000000, 0.391067520000000 ] mass: 32.065000 - symbol: Dy # 13 coordinates: [ 0.766726400000000, 0.250000000000000, 0.457074950000000 ] mass: 162.500000 - symbol: Dy # 14 coordinates: [ 0.233273600000000, 0.750000000000000, 0.542925050000000 ] mass: 162.500000 - symbol: Dy # 15 coordinates: [ 0.266726400000000, 0.250000000000000, 0.042925050000000 ] mass: 162.500000 - symbol: Dy # 16 coordinates: [ 0.733273600000000, 0.750000000000000, 0.957074950000000 ] mass: 162.500000 - symbol: Dy # 17 coordinates: [ 0.859410920000000, 0.750000000000000, 0.204173920000000 ] mass: 162.500000 - symbol: Dy # 18 coordinates: [ 0.140589080000000, 0.250000000000000, 0.795826080000000 ] mass: 162.500000 - symbol: Dy # 19 coordinates: [ 0.359410920000000, 0.750000000000000, 0.295826080000000 ] mass: 162.500000 - symbol: Dy # 20 coordinates: [ 0.640589080000000, 0.250000000000000, 0.704173920000000 ] mass: 162.500000 reciprocal_lattice: # without 2pi - [ 0.139237314022878, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.260510806045547, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.066856994400614 ] # c*unit_cell: lattice: - [ 7.181982840000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 3.838612360000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.957298170000000 ] # c points: - symbol: S # 1 coordinates: [ 0.648972140000000, 0.250000000000000, 0.281662500000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.351027860000000, 0.750000000000000, 0.718337500000000 ] mass: 32.065000 reduced_to: 2 - symbol: S # 3 coordinates: [ 0.148972140000000, 0.250000000000000, 0.218337500000000 ] mass: 32.065000 reduced_to: 3 - symbol: S # 4 coordinates: [ 0.851027860000000, 0.750000000000000, 0.781662500000000 ] mass: 32.065000 reduced_to: 4 - symbol: S # 5 coordinates: [ 0.623527120000000, 0.750000000000000, 0.567293100000000 ] mass: 32.065000 reduced_to: 5 - symbol: S # 6 coordinates: [ 0.376472880000000, 0.250000000000000, 0.432706900000000 ] mass: 32.065000 reduced_to: 6 - symbol: S # 7 coordinates: [ 0.123527120000000, 0.750000000000000, 0.932706900000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.876472880000000, 0.250000000000000, 0.067293100000000 ] mass: 32.065000 reduced_to: 8 - symbol: S # 9 coordinates: [ 0.506339610000000, 0.250000000000000, 0.891067520000000 ] mass: 32.065000 reduced_to: 9 - symbol: S # 10 coordinates: [ 0.493660390000000, 0.750000000000000, 0.108932480000000 ] mass: 32.065000 reduced_to: 10 - symbol: S # 11 coordinates: [ 0.006339610000000, 0.250000000000000, 0.608932480000000 ] mass: 32.065000 reduced_to: 11 - symbol: S # 12 coordinates: [ 0.993660390000000, 0.750000000000000, 0.391067520000000 ] mass: 32.065000 reduced_to: 12 - symbol: Dy # 13 coordinates: [ 0.766726400000000, 0.250000000000000, 0.457074950000000 ] mass: 162.500000 reduced_to: 13 - symbol: Dy # 14 coordinates: [ 0.233273600000000, 0.750000000000000, 0.542925050000000 ] mass: 162.500000 reduced_to: 14 - symbol: Dy # 15 coordinates: [ 0.266726400000000, 0.250000000000000, 0.042925050000000 ] mass: 162.500000 reduced_to: 15 - symbol: Dy # 16 coordinates: [ 0.733273600000000, 0.750000000000000, 0.957074950000000 ] mass: 162.500000 reduced_to: 16 - symbol: Dy # 17 coordinates: [ 0.859410920000000, 0.750000000000000, 0.204173920000000 ] mass: 162.500000 reduced_to: 17 - symbol: Dy # 18 coordinates: [ 0.140589080000000, 0.250000000000000, 0.795826080000000 ] mass: 162.500000 reduced_to: 18 - symbol: Dy # 19 coordinates: [ 0.359410920000000, 0.750000000000000, 0.295826080000000 ] mass: 162.500000 reduced_to: 19 - symbol: Dy # 20 coordinates: [ 0.640589080000000, 0.250000000000000, 0.704173920000000 ] mass: 162.500000 reduced_to: 20supercell: lattice: - [ 14.363965680000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.515837080000001, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 14.957298170000000 ] # c points: - symbol: S # 1 coordinates: [ 0.324486070000000, 0.083333333333333, 0.281662500000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 2 coordinates: [ 0.824486070000000, 0.083333333333333, 0.281662500000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 3 coordinates: [ 0.324486070000000, 0.416666666666667, 0.281662500000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 4 coordinates: [ 0.824486070000000, 0.416666666666667, 0.281662500000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 5 coordinates: [ 0.324486070000000, 0.750000000000000, 0.281662500000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 6 coordinates: [ 0.824486070000000, 0.750000000000000, 0.281662500000000 ] mass: 32.065000 reduced_to: 1 - symbol: S # 7 coordinates: [ 0.175513930000000, 0.250000000000000, 0.718337500000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 8 coordinates: [ 0.675513930000000, 0.250000000000000, 0.718337500000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 9 coordinates: [ 0.175513930000000, 0.583333333333333, 0.718337500000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 10 coordinates: [ 0.675513930000000, 0.583333333333333, 0.718337500000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 11 coordinates: [ 0.175513930000000, 0.916666666666667, 0.718337500000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 12 coordinates: [ 0.675513930000000, 0.916666666666667, 0.718337500000000 ] mass: 32.065000 reduced_to: 7 - symbol: S # 13 coordinates: [ 0.074486070000000, 0.083333333333333, 0.218337500000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 14 coordinates: [ 0.574486070000000, 0.083333333333333, 0.218337500000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 15 coordinates: [ 0.074486070000000, 0.416666666666667, 0.218337500000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 16 coordinates: [ 0.574486070000000, 0.416666666666667, 0.218337500000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 17 coordinates: [ 0.074486070000000, 0.750000000000000, 0.218337500000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 18 coordinates: [ 0.574486070000000, 0.750000000000000, 0.218337500000000 ] mass: 32.065000 reduced_to: 13 - symbol: S # 19 coordinates: [ 0.425513930000000, 0.250000000000000, 0.781662500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 20 coordinates: [ 0.925513930000000, 0.250000000000000, 0.781662500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 21 coordinates: [ 0.425513930000000, 0.583333333333333, 0.781662500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 22 coordinates: [ 0.925513930000000, 0.583333333333333, 0.781662500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 23 coordinates: [ 0.425513930000000, 0.916666666666667, 0.781662500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 24 coordinates: [ 0.925513930000000, 0.916666666666667, 0.781662500000000 ] mass: 32.065000 reduced_to: 19 - symbol: S # 25 coordinates: [ 0.311763560000000, 0.250000000000000, 0.567293100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 26 coordinates: [ 0.811763560000000, 0.250000000000000, 0.567293100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 27 coordinates: [ 0.311763560000000, 0.583333333333333, 0.567293100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 28 coordinates: [ 0.811763560000000, 0.583333333333333, 0.567293100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 29 coordinates: [ 0.311763560000000, 0.916666666666667, 0.567293100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 30 coordinates: [ 0.811763560000000, 0.916666666666667, 0.567293100000000 ] mass: 32.065000 reduced_to: 25 - symbol: S # 31 coordinates: [ 0.188236440000000, 0.083333333333333, 0.432706900000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 32 coordinates: [ 0.688236440000000, 0.083333333333333, 0.432706900000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 33 coordinates: [ 0.188236440000000, 0.416666666666667, 0.432706900000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 34 coordinates: [ 0.688236440000000, 0.416666666666667, 0.432706900000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 35 coordinates: [ 0.188236440000000, 0.750000000000000, 0.432706900000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 36 coordinates: [ 0.688236440000000, 0.750000000000000, 0.432706900000000 ] mass: 32.065000 reduced_to: 31 - symbol: S # 37 coordinates: [ 0.061763560000000, 0.250000000000000, 0.932706900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.561763560000000, 0.250000000000000, 0.932706900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 39 coordinates: [ 0.061763560000000, 0.583333333333333, 0.932706900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 40 coordinates: [ 0.561763560000000, 0.583333333333333, 0.932706900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 41 coordinates: [ 0.061763560000000, 0.916666666666667, 0.932706900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 42 coordinates: [ 0.561763560000000, 0.916666666666667, 0.932706900000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 43 coordinates: [ 0.438236440000000, 0.083333333333333, 0.067293100000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.938236440000000, 0.083333333333333, 0.067293100000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 45 coordinates: [ 0.438236440000000, 0.416666666666667, 0.067293100000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 46 coordinates: [ 0.938236440000000, 0.416666666666667, 0.067293100000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 47 coordinates: [ 0.438236440000000, 0.750000000000000, 0.067293100000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 48 coordinates: [ 0.938236440000000, 0.750000000000000, 0.067293100000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 49 coordinates: [ 0.253169805000000, 0.083333333333333, 0.891067520000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 50 coordinates: [ 0.753169805000000, 0.083333333333333, 0.891067520000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 51 coordinates: [ 0.253169805000000, 0.416666666666667, 0.891067520000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 52 coordinates: [ 0.753169805000000, 0.416666666666667, 0.891067520000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 53 coordinates: [ 0.253169805000000, 0.750000000000000, 0.891067520000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 54 coordinates: [ 0.753169805000000, 0.750000000000000, 0.891067520000000 ] mass: 32.065000 reduced_to: 49 - symbol: S # 55 coordinates: [ 0.246830195000000, 0.250000000000000, 0.108932480000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 56 coordinates: [ 0.746830195000000, 0.250000000000000, 0.108932480000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 57 coordinates: [ 0.246830195000000, 0.583333333333333, 0.108932480000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 58 coordinates: [ 0.746830195000000, 0.583333333333333, 0.108932480000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 59 coordinates: [ 0.246830195000000, 0.916666666666667, 0.108932480000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 60 coordinates: [ 0.746830195000000, 0.916666666666667, 0.108932480000000 ] mass: 32.065000 reduced_to: 55 - symbol: S # 61 coordinates: [ 0.003169805000000, 0.083333333333333, 0.608932480000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 62 coordinates: [ 0.503169805000000, 0.083333333333333, 0.608932480000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 63 coordinates: [ 0.003169805000000, 0.416666666666667, 0.608932480000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 64 coordinates: [ 0.503169805000000, 0.416666666666667, 0.608932480000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 65 coordinates: [ 0.003169805000000, 0.750000000000000, 0.608932480000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 66 coordinates: [ 0.503169805000000, 0.750000000000000, 0.608932480000000 ] mass: 32.065000 reduced_to: 61 - symbol: S # 67 coordinates: [ 0.496830195000000, 0.250000000000000, 0.391067520000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.996830195000000, 0.250000000000000, 0.391067520000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.496830195000000, 0.583333333333333, 0.391067520000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 70 coordinates: [ 0.996830195000000, 0.583333333333333, 0.391067520000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 71 coordinates: [ 0.496830195000000, 0.916666666666667, 0.391067520000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 72 coordinates: [ 0.996830195000000, 0.916666666666667, 0.391067520000000 ] mass: 32.065000 reduced_to: 67 - symbol: Dy # 73 coordinates: [ 0.383363200000000, 0.083333333333333, 0.457074950000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 74 coordinates: [ 0.883363200000000, 0.083333333333333, 0.457074950000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 75 coordinates: [ 0.383363200000000, 0.416666666666667, 0.457074950000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 76 coordinates: [ 0.883363200000000, 0.416666666666667, 0.457074950000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 77 coordinates: [ 0.383363200000000, 0.750000000000000, 0.457074950000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 78 coordinates: [ 0.883363200000000, 0.750000000000000, 0.457074950000000 ] mass: 162.500000 reduced_to: 73 - symbol: Dy # 79 coordinates: [ 0.116636800000000, 0.250000000000000, 0.542925050000000 ] mass: 162.500000 reduced_to: 79 - symbol: Dy # 80 coordinates: [ 0.616636800000000, 0.250000000000000, 0.542925050000000 ] mass: 162.500000 reduced_to: 79 - symbol: Dy # 81 coordinates: [ 0.116636800000000, 0.583333333333333, 0.542925050000000 ] mass: 162.500000 reduced_to: 79 - symbol: Dy # 82 coordinates: [ 0.616636800000000, 0.583333333333333, 0.542925050000000 ] mass: 162.500000 reduced_to: 79 - symbol: Dy # 83 coordinates: [ 0.116636800000000, 0.916666666666667, 0.542925050000000 ] mass: 162.500000 reduced_to: 79 - symbol: Dy # 84 coordinates: [ 0.616636800000000, 0.916666666666667, 0.542925050000000 ] mass: 162.500000 reduced_to: 79 - symbol: Dy # 85 coordinates: [ 0.133363200000000, 0.083333333333333, 0.042925050000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 86 coordinates: [ 0.633363200000000, 0.083333333333333, 0.042925050000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 87 coordinates: [ 0.133363200000000, 0.416666666666667, 0.042925050000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 88 coordinates: [ 0.633363200000000, 0.416666666666667, 0.042925050000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 89 coordinates: [ 0.133363200000000, 0.750000000000000, 0.042925050000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 90 coordinates: [ 0.633363200000000, 0.750000000000000, 0.042925050000000 ] mass: 162.500000 reduced_to: 85 - symbol: Dy # 91 coordinates: [ 0.366636800000000, 0.250000000000000, 0.957074950000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 92 coordinates: [ 0.866636800000000, 0.250000000000000, 0.957074950000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 93 coordinates: [ 0.366636800000000, 0.583333333333333, 0.957074950000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 94 coordinates: [ 0.866636800000000, 0.583333333333333, 0.957074950000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 95 coordinates: [ 0.366636800000000, 0.916666666666667, 0.957074950000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 96 coordinates: [ 0.866636800000000, 0.916666666666667, 0.957074950000000 ] mass: 162.500000 reduced_to: 91 - symbol: Dy # 97 coordinates: [ 0.429705460000000, 0.250000000000000, 0.204173920000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 98 coordinates: [ 0.929705460000000, 0.250000000000000, 0.204173920000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 99 coordinates: [ 0.429705460000000, 0.583333333333333, 0.204173920000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 100 coordinates: [ 0.929705460000000, 0.583333333333333, 0.204173920000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 101 coordinates: [ 0.429705460000000, 0.916666666666667, 0.204173920000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 102 coordinates: [ 0.929705460000000, 0.916666666666667, 0.204173920000000 ] mass: 162.500000 reduced_to: 97 - symbol: Dy # 103 coordinates: [ 0.070294540000000, 0.083333333333333, 0.795826080000000 ] mass: 162.500000 reduced_to: 103 - symbol: Dy # 104 coordinates: [ 0.570294540000000, 0.083333333333333, 0.795826080000000 ] mass: 162.500000 reduced_to: 103 - symbol: Dy # 105 coordinates: [ 0.070294540000000, 0.416666666666667, 0.795826080000000 ] mass: 162.500000 reduced_to: 103 - symbol: Dy # 106 coordinates: [ 0.570294540000000, 0.416666666666667, 0.795826080000000 ] mass: 162.500000 reduced_to: 103 - symbol: Dy # 107 coordinates: [ 0.070294540000000, 0.750000000000000, 0.795826080000000 ] mass: 162.500000 reduced_to: 103 - symbol: Dy # 108 coordinates: [ 0.570294540000000, 0.750000000000000, 0.795826080000000 ] mass: 162.500000 reduced_to: 103 - symbol: Dy # 109 coordinates: [ 0.179705460000000, 0.250000000000000, 0.295826080000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 110 coordinates: [ 0.679705460000000, 0.250000000000000, 0.295826080000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 111 coordinates: [ 0.179705460000000, 0.583333333333333, 0.295826080000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 112 coordinates: [ 0.679705460000000, 0.583333333333333, 0.295826080000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 113 coordinates: [ 0.179705460000000, 0.916666666666667, 0.295826080000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 114 coordinates: [ 0.679705460000000, 0.916666666666667, 0.295826080000000 ] mass: 162.500000 reduced_to: 109 - symbol: Dy # 115 coordinates: [ 0.320294540000000, 0.083333333333333, 0.704173920000000 ] mass: 162.500000 reduced_to: 115 - symbol: Dy # 116 coordinates: [ 0.820294540000000, 0.083333333333333, 0.704173920000000 ] mass: 162.500000 reduced_to: 115 - symbol: Dy # 117 coordinates: [ 0.320294540000000, 0.416666666666667, 0.704173920000000 ] mass: 162.500000 reduced_to: 115 - symbol: Dy # 118 coordinates: [ 0.820294540000000, 0.416666666666667, 0.704173920000000 ] mass: 162.500000 reduced_to: 115 - symbol: Dy # 119 coordinates: [ 0.320294540000000, 0.750000000000000, 0.704173920000000 ] mass: 162.500000 reduced_to: 115 - symbol: Dy # 120 coordinates: [ 0.820294540000000, 0.750000000000000, 0.704173920000000 ] mass: 162.500000 reduced_to: 115born_effective_charge:- # 1 (S) - [ -2.544025220000000, 0.000000000000000, 0.334064100000000 ] - [ 0.000000000000000, -3.086893860000000, 0.000000000000000 ] - [ 0.428318980000000, 0.000000000000000, -2.164700530000000 ]- # 2 (S) - [ -2.544025220000000, 0.000000000000000, 0.334064100000000 ] - [ 0.000000000000000, -3.086893860000000, 0.000000000000000 ] - [ 0.428318980000000, 0.000000000000000, -2.164700530000000 ]- # 3 (S) - [ -2.544025220000000, 0.000000000000000, -0.334064100000000 ] - [ 0.000000000000000, -3.086893860000000, 0.000000000000000 ] - [ -0.428318980000000, 0.000000000000000, -2.164700530000000 ]- # 4 (S) - [ -2.544025220000000, 0.000000000000000, -0.334064100000000 ] - [ 0.000000000000000, -3.086893860000000, 0.000000000000000 ] - [ -0.428318980000000, 0.000000000000000, -2.164700530000000 ]- # 5 (S) - [ -2.030314380000000, 0.000000000000000, 0.260712440000000 ] - [ 0.000000000000000, -3.043474590000000, 0.000000000000000 ] - [ 0.376548520000000, 0.000000000000000, -2.869589150000000 ]- # 6 (S) - [ -2.030314380000000, 0.000000000000000, 0.260712440000000 ] - [ 0.000000000000000, -3.043474590000000, 0.000000000000000 ] - [ 0.376548520000000, 0.000000000000000, -2.869589150000000 ]- # 7 (S) - [ -2.030314380000000, 0.000000000000000, -0.260712440000000 ] - [ 0.000000000000000, -3.043474590000000, 0.000000000000000 ] - [ -0.376548520000000, 0.000000000000000, -2.869589150000000 ]- # 8 (S) - [ -2.030314380000000, 0.000000000000000, -0.260712440000000 ] - [ 0.000000000000000, -3.043474590000000, 0.000000000000000 ] - [ -0.376548520000000, 0.000000000000000, -2.869589150000000 ]- # 9 (S) - [ -2.818701110000000, 0.000000000000000, 0.066347240000000 ] - [ 0.000000000000000, -2.220417150000000, 0.000000000000000 ] - [ -0.438959380000000, 0.000000000000000, -2.931141130000000 ]- # 10 (S) - [ -2.818701110000000, 0.000000000000000, 0.066347240000000 ] - [ 0.000000000000000, -2.220417150000000, 0.000000000000000 ] - [ -0.438959380000000, 0.000000000000000, -2.931141130000000 ]- # 11 (S) - [ -2.818701110000000, 0.000000000000000, -0.066347240000000 ] - [ 0.000000000000000, -2.220417150000000, 0.000000000000000 ] - [ 0.438959380000000, 0.000000000000000, -2.931141130000000 ]- # 12 (S) - [ -2.818701110000000, 0.000000000000000, -0.066347240000000 ] - [ 0.000000000000000, -2.220417150000000, 0.000000000000000 ] - [ 0.438959380000000, 0.000000000000000, -2.931141130000000 ]- # 13 (Dy) - [ 3.790612540000000, 0.000000000000000, 0.150670620000000 ] - [ 0.000000000000000, 3.852707640000000, 0.000000000000000 ] - [ -0.326581150000000, 0.000000000000000, 4.040468490000000 ]- # 14 (Dy) - [ 3.790612540000000, 0.000000000000000, 0.150670620000000 ] - [ 0.000000000000000, 3.852707640000000, 0.000000000000000 ] - [ -0.326581150000000, 0.000000000000000, 4.040468490000000 ]- # 15 (Dy) - [ 3.790612540000000, 0.000000000000000, -0.150670620000000 ] - [ 0.000000000000000, 3.852707640000000, 0.000000000000000 ] - [ 0.326581150000000, 0.000000000000000, 4.040468490000000 ]- # 16 (Dy) - [ 3.790612540000000, 0.000000000000000, -0.150670620000000 ] - [ 0.000000000000000, 3.852707640000000, 0.000000000000000 ] - [ 0.326581150000000, 0.000000000000000, 4.040468490000000 ]- # 17 (Dy) - [ 3.602428170000000, 0.000000000000000, 0.009364430000000 ] - [ 0.000000000000000, 4.498077950000000, 0.000000000000000 ] - [ 0.197014910000000, 0.000000000000000, 3.924962330000000 ]- # 18 (Dy) - [ 3.602428170000000, 0.000000000000000, 0.009364430000000 ] - [ 0.000000000000000, 4.498077950000000, 0.000000000000000 ] - [ 0.197014910000000, 0.000000000000000, 3.924962330000001 ]- # 19 (Dy) - [ 3.602428170000000, 0.000000000000000, -0.009364430000000 ] - [ 0.000000000000000, 4.498077950000000, 0.000000000000000 ] - [ -0.197014910000000, 0.000000000000000, 3.924962330000001 ]- # 20 (Dy) - [ 3.602428170000000, 0.000000000000000, -0.009364430000000 ] - [ 0.000000000000000, 4.498077950000000, 0.000000000000000 ] - [ -0.197014910000000, 0.000000000000000, 3.924962330000001 ]dielectric_constant: - [ 8.502695070000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 8.713746779999999, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 9.332781980000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0871530000000000, 0.0000000000000000, 0.0319296500000000 ] - [ -0.0050122900000000, 0.0000000000000000, 0.0132519400000000 ] - [ -0.0079718600000000, 0.0001670100000000, 0.0139176100000000 ] - [ -0.0054566800000000, -0.0000447800000000, 0.0130835500000000 ] - [ -0.0079718600000000, -0.0001670100000000, 0.0139176100000000 ] - [ -0.0054566800000000, 0.0000447800000000, 0.0130835500000000 ] - [ 0.0059239200000000, -0.0000880900000000, -0.0134797500000000 ] - [ 0.0064463800000000, 0.0001047000000000, -0.0130916000000000 ] - [ 0.0060899900000000, 0.0000000000000000, -0.0132836100000000 ] - [ 0.0063910500000000, 0.0000000000000000, -0.0132826200000000 ] - [ 0.0059239200000000, 0.0000880900000000, -0.0134797500000000 ] - [ 0.0064463800000000, -0.0001047000000000, -0.0130916000000000 ] - [ -0.0006175300000000, 0.0000000000000000, -0.0118921700000000 ] - [ -0.0005259600000000, 0.0000000000000000, -0.0144268900000000 ] - [ -0.0052239000000000, -0.0021838100000000, -0.0117780500000000 ] - [ -0.0052235700000000, 0.0012244700000000, -0.0130694400000000 ] - [ -0.0052239000000000, 0.0021838100000000, -0.0117780500000000 ] - [ -0.0052235700000000, -0.0012244700000000, -0.0130694400000000 ] - [ 0.0060303100000000, 0.0000303200000000, 0.0131893900000000 ] - [ 0.0062573400000000, -0.0001396700000000, 0.0131429200000000 ] - [ 0.0060580200000000, 0.0000000000000000, 0.0132027400000000 ] - [ 0.0062334100000000, 0.0000000000000000, 0.0131759400000000 ] - [ 0.0060303100000000, -0.0000303200000000, 0.0131893900000000 ] - [ 0.0062573400000000, 0.0001396700000000, 0.0131429200000000 ] - [ -0.0006282000000000, 0.0003644600000000, 0.0010696000000000 ] - [ 0.0004896100000000, -0.0000685900000000, 0.0006370200000000 ] - [ -0.0003045000000000, 0.0000000000000000, 0.0006931500000000 ] - [ 0.0003713700000000, 0.0000000000000000, 0.0007436900000000 ] - [ -0.0006282000000000, -0.0003644600000000, 0.0010696000000000 ] - [ 0.0004896100000000, 0.0000685900000000, 0.0006370200000000 ] - [ 0.0092899900000000, 0.0000000000000000, -0.0162489300000000 ] - [ 0.0003473700000000, 0.0000000000000000, -0.0006015300000000 ] - [ -0.0005168500000000, -0.0010882000000000, -0.0014015100000000 ] - [ 0.0006261000000000, 0.0003948200000000, -0.0005458300000000 ] - [ -0.0005168500000000, 0.0010882000000000, -0.0014015100000000 ] - [ 0.0006261000000000, -0.0003948200000000, -0.0005458300000000 ] - [ 0.0000671600000000, -0.0000041400000000, -0.0008026300000000 ] - [ 0.0000292200000000, 0.0002280700000000, -0.0009320400000000 ] - [ 0.0000570700000000, 0.0000000000000000, -0.0006834000000000 ] - [ 0.0001884800000000, 0.0000000000000000, -0.0010211600000000 ] - [ 0.0000671600000000, 0.0000041400000000, -0.0008026300000000 ] - [ 0.0000292200000000, -0.0002280700000000, -0.0009320400000000 ] - [ 0.0002975500000000, 0.0000000000000000, -0.0026879000000000 ] - [ 0.0005111600000000, 0.0000000000000000, 0.0016628100000000 ] - [ -0.0006260000000000, 0.0014579600000000, -0.0011012900000000 ] - [ 0.0004170100000000, 0.0000219500000000, 0.0011926100000000 ] - [ -0.0006260000000000, -0.0014579600000000, -0.0011012900000000 ] - [ 0.0004170100000000, -0.0000219500000000, 0.0011926100000000 ] - [ -0.0033920000000000, 0.0000000000000000, 0.0045691700000000 ] - [ -0.0022297800000000, 0.0000000000000000, 0.0045113700000000 ] - [ -0.0034427300000000, -0.0001276800000000, 0.0046609100000000 ] - [ -0.0023423900000000, -0.0000370100000000, 0.0045647800000000 ] - [ -0.0034427300000000, 0.0001276800000000, 0.0046609100000000 ] - [ -0.0023423900000000, 0.0000370100000000, 0.0045647800000000 ] - [ 0.0015738500000000, -0.0014807000000000, -0.0019846800000000 ] - [ 0.0035167800000000, 0.0002837300000000, -0.0048724500000000 ] - [ 0.0021787100000000, 0.0000000000000000, -0.0043982700000000 ] - [ 0.0033608000000000, 0.0000000000000000, -0.0046997600000000 ] - [ 0.0015738500000000, 0.0014807000000000, -0.0019846800000000 ] - [ 0.0035167800000000, -0.0002837300000000, -0.0048724500000000 ] - [ -0.0014765800000000, 0.0000000000000000, -0.0056986800000000 ] - [ -0.0023640900000000, 0.0000000000000000, -0.0037365100000000 ] - [ -0.0021666200000000, -0.0001367600000000, -0.0049707000000000 ] - [ -0.0030525100000000, 0.0001491900000000, -0.0042728900000000 ] - [ -0.0021666200000000, 0.0001367600000000, -0.0049707000000000 ] - [ -0.0030525100000000, -0.0001491900000000, -0.0042728900000000 ] - [ 0.0059744500000000, 0.0032973800000000, 0.0086214900000000 ] - [ 0.0036692500000000, -0.0000893700000000, 0.0042497300000000 ] - [ 0.0025543400000000, 0.0000000000000000, 0.0047461600000000 ] - [ 0.0032813000000000, 0.0000000000000000, 0.0044088300000000 ] - [ 0.0059744500000000, -0.0032973800000000, 0.0086214900000000 ] - [ 0.0036692500000000, 0.0000893700000000, 0.0042497300000000 ] - [ 0.0119207800000000, 0.0000000000000000, -0.0008517100000000 ] - [ 0.0025944300000000, 0.0000000000000000, -0.0066712000000000 ] - [ 0.0055839600000000, -0.0006759700000000, -0.0068595200000000 ] - [ 0.0029634000000000, 0.0002739100000000, -0.0064340100000000 ] - [ 0.0055839600000000, 0.0006759700000000, -0.0068595200000000 ] - [ 0.0029634000000000, -0.0002739100000000, -0.0064340100000000 ] - [ -0.0045185700000000, 0.0020149500000000, 0.0082854500000000 ] - [ -0.0048406400000000, -0.0001123400000000, 0.0054121500000000 ] - [ -0.0040374000000000, 0.0000000000000000, 0.0070304700000000 ] - [ -0.0039128200000000, 0.0000000000000000, 0.0062604000000000 ] - [ -0.0045185700000000, -0.0020149500000000, 0.0082854500000000 ] - [ -0.0048406400000000, 0.0001123400000000, 0.0054121500000000 ] - [ 0.0044242700000000, 0.0000000000000000, 0.0058333100000000 ] - [ 0.0030148500000000, 0.0000000000000000, 0.0080211500000000 ] - [ 0.0040904700000000, 0.0000944500000000, 0.0059629200000000 ] - [ 0.0033123700000000, -0.0001130200000000, 0.0069558500000000 ] - [ 0.0040904700000000, -0.0000944500000000, 0.0059629200000000 ] - [ 0.0033123700000000, 0.0001130200000000, 0.0069558500000000 ] - [ -0.0024745200000000, -0.0001883300000000, -0.0062292800000000 ] - [ -0.0044830900000000, 0.0001644000000000, -0.0067866600000000 ] - [ -0.0027486400000000, 0.0000000000000000, -0.0061496000000000 ] - [ -0.0042851700000000, 0.0000000000000000, -0.0067051900000000 ] - [ -0.0024745200000000, 0.0001883300000000, -0.0062292800000000 ] - [ -0.0044830900000000, -0.0001644000000000, -0.0067866600000000 ] - [ 0.0215242100000000, 0.0100916500000000, -0.0117286200000000 ] - [ 0.0057909200000000, 0.0008321200000000, -0.0052012100000000 ] - [ 0.0081809700000000, 0.0000000000000000, -0.0055480900000000 ] - [ 0.0062303300000000, 0.0000000000000000, -0.0049006000000000 ] - [ 0.0215242100000000, -0.0100916500000000, -0.0117286200000000 ] - [ 0.0057909200000000, -0.0008321200000000, -0.0052012100000000 ] - [ -0.0071409900000000, 0.0000000000000000, 0.0054826500000000 ] - [ -0.0075259300000000, 0.0000000000000000, 0.0049921100000000 ] - [ -0.0072905700000000, 0.0000683300000000, 0.0052494800000000 ] - [ -0.0074958500000000, -0.0000442600000000, 0.0051642900000000 ] - [ -0.0072905700000000, -0.0000683300000000, 0.0052494800000000 ] - [ -0.0074958500000000, 0.0000442600000000, 0.0051642900000000 ] - [ 0.0173455200000000, -0.0026401000000000, 0.0019387000000000 ] - [ 0.0054024100000000, -0.0008548200000000, 0.0045136900000000 ] - [ 0.0083766900000000, 0.0000000000000000, 0.0051374600000000 ] - [ 0.0067672000000000, 0.0000000000000000, 0.0048461000000000 ] - [ 0.0173455200000000, 0.0026401000000000, 0.0019387000000000 ] - [ 0.0054024100000000, 0.0008548200000000, 0.0045136900000000 ] - [ -0.0068581000000000, 0.0000000000000000, -0.0048490900000000 ] - [ -0.0080153700000000, 0.0000000000000000, -0.0047979700000000 ] - [ -0.0070930800000000, 0.0000184800000000, -0.0050316000000000 ] - [ -0.0077470100000000, 0.0000486700000000, -0.0049205200000000 ] - [ -0.0070930800000000, -0.0000184800000000, -0.0050316000000000 ] - [ -0.0077470100000000, -0.0000486700000000, -0.0049205200000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0752605000000000, 0.0000000000000000, -0.0052381000000000 ] - [ -0.0075267100000000, 0.0000000000000000, 0.0133026400000000 ] - [ -0.0045508800000000, -0.0001683100000000, 0.0126424300000000 ] - [ -0.0070719300000000, 0.0000599100000000, 0.0134778900000000 ] - [ -0.0045508800000000, 0.0001683100000000, 0.0126424300000000 ] - [ -0.0070719300000000, -0.0000599100000000, 0.0134778900000000 ] - [ 0.0066042600000000, 0.0000746100000000, -0.0130804400000000 ] - [ 0.0060760700000000, -0.0001211600000000, -0.0134689700000000 ] - [ 0.0064468300000000, 0.0000000000000000, -0.0132702500000000 ] - [ 0.0061435000000000, 0.0000000000000000, -0.0132707000000000 ] - [ 0.0066042600000000, -0.0000746100000000, -0.0130804400000000 ] - [ 0.0060760700000000, 0.0001211600000000, -0.0134689700000000 ] - [ -0.0120037100000000, 0.0000000000000000, -0.0146717500000000 ] - [ -0.0119128900000000, 0.0000000000000000, -0.0121486400000000 ] - [ -0.0073081000000000, 0.0022132600000000, -0.0147928600000000 ] - [ -0.0073081400000000, -0.0012100600000000, -0.0134898700000000 ] - [ -0.0073081000000000, -0.0022132600000000, -0.0147928600000000 ] - [ -0.0073081400000000, 0.0012100600000000, -0.0134898700000000 ] - [ 0.0064955100000000, -0.0000460700000000, 0.0133690600000000 ] - [ 0.0062679400000000, 0.0001264200000000, 0.0134167800000000 ] - [ 0.0064784600000000, 0.0000000000000000, 0.0133493200000000 ] - [ 0.0063027600000000, 0.0000000000000000, 0.0133766100000000 ] - [ 0.0064955100000000, 0.0000460700000000, 0.0133690600000000 ] - [ 0.0062679400000000, -0.0001264200000000, 0.0134167800000000 ] - [ 0.0008291500000000, -0.0003812800000000, 0.0004102400000000 ] - [ -0.0002938700000000, 0.0000616900000000, 0.0008525500000000 ] - [ 0.0005073900000000, 0.0000000000000000, 0.0007864200000000 ] - [ -0.0001709400000000, 0.0000000000000000, 0.0007349000000000 ] - [ 0.0008291500000000, 0.0003812800000000, 0.0004102400000000 ] - [ -0.0002938700000000, -0.0000616900000000, 0.0008525500000000 ] - [ -0.0095586500000000, 0.0000000000000000, 0.0149141500000000 ] - [ -0.0005548800000000, 0.0000000000000000, -0.0008743600000000 ] - [ 0.0003230400000000, 0.0010982000000000, -0.0000851600000000 ] - [ -0.0008284500000000, -0.0003898400000000, -0.0009409400000000 ] - [ 0.0003230400000000, -0.0010982000000000, -0.0000851600000000 ] - [ -0.0008284500000000, 0.0003898400000000, -0.0009409400000000 ] - [ 0.0001322600000000, -0.0000034500000000, -0.0006889900000000 ] - [ 0.0001674000000000, -0.0002381500000000, -0.0005577500000000 ] - [ 0.0001445700000000, 0.0000000000000000, -0.0007971300000000 ] - [ 0.0000129100000000, 0.0000000000000000, -0.0004595800000000 ] - [ 0.0001322600000000, 0.0000034500000000, -0.0006889900000000 ] - [ 0.0001674000000000, 0.0002381500000000, -0.0005577500000000 ] - [ -0.0005156100000000, 0.0000000000000000, 0.0041840200000000 ] - [ -0.0007138400000000, 0.0000000000000000, -0.0001861600000000 ] - [ 0.0004272700000000, -0.0014443500000000, 0.0025785200000000 ] - [ -0.0006158000000000, -0.0000139300000000, 0.0002947500000000 ] - [ 0.0004272700000000, 0.0014443500000000, 0.0025785200000000 ] - [ -0.0006158000000000, 0.0000139300000000, 0.0002947500000000 ] - [ -0.0023440400000000, 0.0000000000000000, 0.0045972500000000 ] - [ -0.0035112300000000, 0.0000000000000000, 0.0046548700000000 ] - [ -0.0023010700000000, 0.0001359600000000, 0.0044945700000000 ] - [ -0.0034048000000000, 0.0000447100000000, 0.0045896100000000 ] - [ -0.0023010700000000, -0.0001359600000000, 0.0044945700000000 ] - [ -0.0034048000000000, -0.0000447100000000, 0.0045896100000000 ] - [ 0.0041742500000000, 0.0014681900000000, -0.0071666500000000 ] - [ 0.0022268700000000, -0.0002895000000000, -0.0042851100000000 ] - [ 0.0035626300000000, 0.0000000000000000, -0.0047667800000000 ] - [ 0.0023757900000000, 0.0000000000000000, -0.0044670900000000 ] - [ 0.0041742500000000, -0.0014681900000000, -0.0071666500000000 ] - [ 0.0022268700000000, 0.0002895000000000, -0.0042851100000000 ] - [ -0.0042689200000000, 0.0000000000000000, -0.0034628600000000 ] - [ -0.0033974400000000, 0.0000000000000000, -0.0054609000000000 ] - [ -0.0035804300000000, 0.0001437900000000, -0.0041834000000000 ] - [ -0.0026931800000000, -0.0001422100000000, -0.0048837600000000 ] - [ -0.0035804300000000, -0.0001437900000000, -0.0041834000000000 ] - [ -0.0026931800000000, 0.0001422100000000, -0.0048837600000000 ] - [ -0.0002291200000000, -0.0032817000000000, 0.0005572800000000 ] - [ 0.0020773200000000, 0.0000803600000000, 0.0049072700000000 ] - [ 0.0031832100000000, 0.0000000000000000, 0.0044206500000000 ] - [ 0.0024566300000000, 0.0000000000000000, 0.0047594300000000 ] - [ -0.0002291200000000, 0.0032817000000000, 0.0005572800000000 ] - [ 0.0020773200000000, -0.0000803600000000, 0.0049072700000000 ] - [ -0.0043104300000000, 0.0000000000000000, -0.0121348500000000 ] - [ 0.0050498000000000, 0.0000000000000000, -0.0064227900000000 ] - [ 0.0020533300000000, 0.0006815400000000, -0.0062298800000000 ] - [ 0.0046791100000000, -0.0002750000000000, -0.0066614600000000 ] - [ 0.0020533300000000, -0.0006815400000000, -0.0062298800000000 ] - [ 0.0046791100000000, 0.0002750000000000, -0.0066614600000000 ] - [ -0.0031244700000000, -0.0020167800000000, 0.0048083900000000 ] - [ -0.0027892800000000, 0.0001204700000000, 0.0076864500000000 ] - [ -0.0036002600000000, 0.0000000000000000, 0.0060612200000000 ] - [ -0.0037260000000000, 0.0000000000000000, 0.0068346600000000 ] - [ -0.0031244700000000, 0.0020167800000000, 0.0048083900000000 ] - [ -0.0027892800000000, -0.0001204700000000, 0.0076864500000000 ] - [ 0.0032081200000000, 0.0000000000000000, 0.0072563600000000 ] - [ 0.0046307000000000, 0.0000000000000000, 0.0050857700000000 ] - [ 0.0035445800000000, -0.0000924500000000, 0.0071336700000000 ] - [ 0.0043286200000000, 0.0001107500000000, 0.0061394700000000 ] - [ 0.0035445800000000, 0.0000924500000000, 0.0071336700000000 ] - [ 0.0043286200000000, -0.0001107500000000, 0.0061394700000000 ] - [ -0.0051693300000000, 0.0001933700000000, -0.0068672500000000 ] - [ -0.0031557200000000, -0.0001650800000000, -0.0063061900000000 ] - [ -0.0048909500000000, 0.0000000000000000, -0.0069433000000000 ] - [ -0.0033536000000000, 0.0000000000000000, -0.0063874700000000 ] - [ -0.0051693300000000, -0.0001933700000000, -0.0068672500000000 ] - [ -0.0031557200000000, 0.0001650800000000, -0.0063061900000000 ] - [ -0.0064455300000000, -0.0097010900000000, 0.0013161200000000 ] - [ 0.0091119300000000, -0.0008429700000000, -0.0049700600000000 ] - [ 0.0067231500000000, 0.0000000000000000, -0.0046284500000000 ] - [ 0.0086734400000000, 0.0000000000000000, -0.0052740900000000 ] - [ -0.0064455300000000, 0.0097010900000000, 0.0013161200000000 ] - [ 0.0091119300000000, 0.0008429700000000, -0.0049700600000000 ] - [ -0.0077619500000000, 0.0000000000000000, 0.0046900700000000 ] - [ -0.0073699700000000, 0.0000000000000000, 0.0051870700000000 ] - [ -0.0076090900000000, -0.0000656700000000, 0.0049233900000000 ] - [ -0.0074009700000000, 0.0000486600000000, 0.0050083900000000 ] - [ -0.0076090900000000, 0.0000656700000000, 0.0049233900000000 ] - [ -0.0074009700000000, -0.0000486600000000, 0.0050083900000000 ] - [ -0.0028702200000000, 0.0030509000000000, 0.0083040100000000 ] - [ 0.0094933300000000, 0.0008389600000000, 0.0056422800000000 ] - [ 0.0065107900000000, 0.0000000000000000, 0.0050336200000000 ] - [ 0.0081322900000000, 0.0000000000000000, 0.0053242100000000 ] - [ -0.0028702200000000, -0.0030509000000000, 0.0083040100000000 ] - [ 0.0094933300000000, -0.0008389600000000, 0.0056422800000000 ] - [ -0.0080479100000000, 0.0000000000000000, -0.0053206000000000 ] - [ -0.0068791400000000, 0.0000000000000000, -0.0053757500000000 ] - [ -0.0078056900000000, -0.0000127800000000, -0.0051385900000000 ] - [ -0.0071483700000000, -0.0000462600000000, -0.0052516100000000 ] - [ -0.0078056900000000, 0.0000127800000000, -0.0051385900000000 ] - [ -0.0071483700000000, 0.0000462600000000, -0.0052516100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0064652100000000, -0.0707872000000000, 0.0137549700000000 ] - [ -0.0062702400000000, -0.0003059300000000, 0.0132758600000000 ] - [ -0.0064349400000000, 0.0073373700000000, 0.0134161500000000 ] - [ -0.0062165900000000, 0.0001660800000000, 0.0132614300000000 ] - [ -0.0060897900000000, 0.0072512400000000, 0.0131432000000000 ] - [ -0.0063107200000000, 0.0001553700000000, 0.0133004700000000 ] - [ 0.0061771300000000, -0.0000631500000000, -0.0131893800000000 ] - [ 0.0063695500000000, 0.0000344200000000, -0.0129483100000000 ] - [ 0.0062684800000000, 0.0001694100000000, -0.0132770500000000 ] - [ 0.0062675800000000, 0.0000882100000000, -0.0132767900000000 ] - [ 0.0063502000000000, -0.0000474700000000, -0.0133735600000000 ] - [ 0.0061540100000000, 0.0000519100000000, -0.0136107900000000 ] - [ -0.0062612100000000, -0.0023100000000000, -0.0132764100000000 ] - [ -0.0062903800000000, -0.0023097300000000, -0.0132694200000000 ] - [ -0.0074893200000000, 0.0026180900000000, -0.0144510100000000 ] - [ -0.0040618300000000, 0.0026191500000000, -0.0127951100000000 ] - [ -0.0050442500000000, 0.0025969300000000, -0.0121170700000000 ] - [ -0.0084487100000000, 0.0025961400000000, -0.0137594900000000 ] - [ 0.0062964200000000, -0.0001176100000000, 0.0131060100000000 ] - [ 0.0061244500000000, -0.0000348000000000, 0.0131487500000000 ] - [ 0.0062685500000000, 0.0001401700000000, 0.0132765200000000 ] - [ 0.0062674100000000, 0.0001094500000000, 0.0132771100000000 ] - [ 0.0062302000000000, -0.0001023400000000, 0.0134548000000000 ] - [ 0.0064007800000000, -0.0000193600000000, 0.0134114100000000 ] - [ 0.0001088300000000, -0.0004759400000000, 0.0008302600000000 ] - [ 0.0001429800000000, -0.0000825400000000, 0.0006996800000000 ] - [ 0.0001008600000000, 0.0006459700000000, 0.0007415300000000 ] - [ 0.0001000400000000, 0.0001849900000000, 0.0007416100000000 ] - [ 0.0000919300000000, -0.0004598900000000, 0.0006551700000000 ] - [ 0.0000518300000000, -0.0000746000000000, 0.0007941500000000 ] - [ -0.0000681500000000, -0.0059066900000000, -0.0007825100000000 ] - [ -0.0001012600000000, -0.0006939100000000, -0.0007398700000000 ] - [ -0.0005128100000000, 0.0007980100000000, 0.0005087200000000 ] - [ 0.0004455300000000, 0.0007043100000000, -0.0006182900000000 ] - [ 0.0003160500000000, 0.0007910400000000, -0.0019837900000000 ] - [ -0.0006454200000000, 0.0007002700000000, -0.0008709700000000 ] - [ -0.0002148600000000, -0.0002641400000000, -0.0009715900000000 ] - [ 0.0002180100000000, -0.0002241600000000, -0.0006771400000000 ] - [ 0.0001001200000000, 0.0004490300000000, -0.0007411100000000 ] - [ 0.0001009900000000, 0.0005246400000000, -0.0007415800000000 ] - [ 0.0004098200000000, -0.0002556300000000, -0.0005214700000000 ] - [ -0.0000228100000000, -0.0002068100000000, -0.0008126300000000 ] - [ -0.0001202900000000, -0.0026127300000000, 0.0007788500000000 ] - [ -0.0001007000000000, -0.0001134700000000, 0.0007396500000000 ] - [ -0.0004516800000000, 0.0022458700000000, -0.0012701500000000 ] - [ -0.0004245900000000, 0.0000051300000000, 0.0005087400000000 ] - [ 0.0002521000000000, 0.0022328700000000, 0.0027466700000000 ] - [ 0.0002269800000000, -0.0000008900000000, 0.0009801300000000 ] - [ -0.0028658200000000, -0.0002826700000000, 0.0045825800000000 ] - [ -0.0028700200000000, -0.0002259500000000, 0.0045842000000000 ] - [ -0.0026925500000000, 0.0004348000000000, 0.0040211900000000 ] - [ -0.0028523400000000, 0.0001358300000000, 0.0044854400000000 ] - [ -0.0030495900000000, 0.0004297900000000, 0.0051328500000000 ] - [ -0.0028924700000000, 0.0001307000000000, 0.0046687700000000 ] - [ -0.0002108900000000, 0.0020666300000000, -0.0109814900000000 ] - [ 0.0028464800000000, -0.0001403600000000, -0.0046486500000000 ] - [ 0.0028664100000000, 0.0006816600000000, -0.0045863500000000 ] - [ 0.0028684200000000, 0.0003974500000000, -0.0045850700000000 ] - [ 0.0059440000000000, 0.0020744600000000, 0.0017930600000000 ] - [ 0.0028940000000000, -0.0001268600000000, -0.0045070400000000 ] - [ -0.0028653100000000, -0.0001875900000000, -0.0045852900000000 ] - [ -0.0028779700000000, -0.0002792100000000, -0.0045945100000000 ] - [ -0.0028239000000000, 0.0000157700000000, -0.0045062700000000 ] - [ -0.0028213000000000, 0.0002405100000000, -0.0042661300000000 ] - [ -0.0029194800000000, 0.0000092200000000, -0.0046467200000000 ] - [ -0.0029208900000000, 0.0002339200000000, -0.0048889900000000 ] - [ 0.0075871200000000, 0.0016660100000000, 0.0084231300000000 ] - [ 0.0021525400000000, -0.0003385200000000, 0.0052063700000000 ] - [ 0.0028697500000000, 0.0006681700000000, 0.0045859200000000 ] - [ 0.0028662000000000, 0.0004085400000000, 0.0045847400000000 ] - [ -0.0018184300000000, 0.0016860600000000, 0.0007395800000000 ] - [ 0.0035787800000000, -0.0003290300000000, 0.0039569300000000 ] - [ 0.0038079200000000, 0.0055032500000000, -0.0065633900000000 ] - [ 0.0038219300000000, 0.0005971500000000, -0.0065484900000000 ] - [ 0.0038818000000000, -0.0012216300000000, -0.0082496900000000 ] - [ 0.0037126900000000, -0.0002513800000000, -0.0066641800000000 ] - [ 0.0037461200000000, -0.0012268100000000, -0.0048569900000000 ] - [ 0.0039334900000000, -0.0002500900000000, -0.0064342700000000 ] - [ -0.0035237700000000, 0.0003436400000000, 0.0060124100000000 ] - [ -0.0046781100000000, 0.0001687200000000, 0.0051474400000000 ] - [ -0.0038189600000000, -0.0008336400000000, 0.0065438400000000 ] - [ -0.0038209200000000, -0.0005737800000000, 0.0065456000000000 ] - [ -0.0041187600000000, 0.0003270100000000, 0.0070787800000000 ] - [ -0.0029554000000000, 0.0001624400000000, 0.0079473700000000 ] - [ 0.0038201200000000, 0.0028702400000000, 0.0065461500000000 ] - [ 0.0038282600000000, 0.0002473500000000, 0.0065433700000000 ] - [ 0.0046964600000000, -0.0011451400000000, 0.0073683900000000 ] - [ 0.0032357100000000, -0.0001368300000000, 0.0071809000000000 ] - [ 0.0029440900000000, -0.0011482700000000, 0.0057300500000000 ] - [ 0.0044028700000000, -0.0001421600000000, 0.0059211800000000 ] - [ -0.0048154200000000, 0.0006303400000000, -0.0052464200000000 ] - [ -0.0037433000000000, 0.0001586500000000, -0.0064916800000000 ] - [ -0.0038190600000000, -0.0014025200000000, -0.0065433900000000 ] - [ -0.0038196000000000, -0.0003502700000000, -0.0065456500000000 ] - [ -0.0028368000000000, 0.0006097600000000, -0.0078540800000000 ] - [ -0.0038954900000000, 0.0001565600000000, -0.0066030900000000 ] - [ 0.0185354000000000, 0.0162329500000000, -0.0133359000000000 ] - [ 0.0076261900000000, 0.0004189800000000, -0.0050418100000000 ] - [ 0.0074473500000000, -0.0041867500000000, -0.0050828000000000 ] - [ 0.0074565700000000, -0.0009919800000000, -0.0050866200000000 ] - [ -0.0030468500000000, 0.0156092000000000, 0.0027073700000000 ] - [ 0.0072842900000000, 0.0004160800000000, -0.0051312100000000 ] - [ -0.0074545700000000, 0.0003285400000000, 0.0050886900000000 ] - [ -0.0074515100000000, 0.0002516300000000, 0.0050882800000000 ] - [ -0.0073447100000000, -0.0001556400000000, 0.0051859100000000 ] - [ -0.0074275900000000, -0.0001290300000000, 0.0049937700000000 ] - [ -0.0075622300000000, -0.0001600300000000, 0.0049892800000000 ] - [ -0.0074775400000000, -0.0001350000000000, 0.0051787000000000 ] - [ 0.0046013900000000, 0.0079433300000000, 0.0066736100000000 ] - [ 0.0064729200000000, 0.0007774500000000, 0.0054096800000000 ] - [ 0.0074616800000000, -0.0031869700000000, 0.0050835700000000 ] - [ 0.0074511100000000, -0.0016923500000000, 0.0050847200000000 ] - [ 0.0099316600000000, 0.0076373300000000, 0.0035405500000000 ] - [ 0.0084411200000000, 0.0007626400000000, 0.0047681000000000 ] - [ -0.0074549800000000, 0.0002604600000000, -0.0050853600000000 ] - [ -0.0074531500000000, 0.0002917000000000, -0.0050874900000000 ] - [ -0.0074353100000000, -0.0000823400000000, -0.0049796900000000 ] - [ -0.0074709600000000, -0.0001629300000000, -0.0050573100000000 ] - [ -0.0074712300000000, -0.0000896400000000, -0.0051948200000000 ] - [ -0.0074327200000000, -0.0001666200000000, -0.0051180400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0119730400000000, 0.0000000000000000, -0.0662554100000000 ] - [ -0.0062905300000000, 0.0000000000000000, 0.0130015700000000 ] - [ -0.0056285800000000, -0.0001380000000000, 0.0125437500000000 ] - [ -0.0064585900000000, 0.0000233200000000, 0.0130910500000000 ] - [ -0.0056285800000000, 0.0001380000000000, 0.0125437500000000 ] - [ -0.0064585900000000, -0.0000233200000000, 0.0130910500000000 ] - [ 0.0060621900000000, 0.0000881900000000, -0.0126827600000000 ] - [ 0.0064531700000000, 0.0003290400000000, -0.0129653800000000 ] - [ 0.0062610700000000, 0.0000000000000000, -0.0130015800000000 ] - [ 0.0062627300000000, 0.0000000000000000, -0.0131630900000000 ] - [ 0.0060621900000000, -0.0000881900000000, -0.0126827600000000 ] - [ 0.0064531700000000, -0.0003290400000000, -0.0129653800000000 ] - [ -0.0051145100000000, 0.0000000000000000, -0.0134354200000000 ] - [ -0.0076572100000000, 0.0000000000000000, -0.0134374800000000 ] - [ -0.0064697300000000, 0.0004803600000000, -0.0138862500000000 ] - [ -0.0077683800000000, -0.0011610300000000, -0.0138897300000000 ] - [ -0.0064697300000000, -0.0004803600000000, -0.0138862500000000 ] - [ -0.0077683800000000, 0.0011610300000000, -0.0138897300000000 ] - [ 0.0063524900000000, 0.0001708500000000, 0.0138122500000000 ] - [ 0.0064009300000000, 0.0001278700000000, 0.0135888200000000 ] - [ 0.0063410800000000, 0.0000000000000000, 0.0135373600000000 ] - [ 0.0063692200000000, 0.0000000000000000, 0.0134764900000000 ] - [ 0.0063524900000000, -0.0001708500000000, 0.0138122500000000 ] - [ 0.0064009300000000, -0.0001278700000000, 0.0135888200000000 ] - [ -0.0003940600000000, 0.0011508700000000, 0.0018071600000000 ] - [ 0.0000932900000000, 0.0000714000000000, 0.0007656900000000 ] - [ 0.0001286300000000, 0.0000000000000000, 0.0008754600000000 ] - [ -0.0000005000000000, 0.0000000000000000, 0.0008389500000000 ] - [ -0.0003940600000000, -0.0011508700000000, 0.0018071600000000 ] - [ 0.0000932900000000, -0.0000714000000000, 0.0007656900000000 ] - [ -0.0138439600000000, 0.0000000000000000, 0.0136075300000000 ] - [ 0.0000213500000000, 0.0000000000000000, -0.0010858800000000 ] - [ -0.0000888000000000, 0.0004722200000000, -0.0011726500000000 ] - [ 0.0001711200000000, 0.0002859900000000, -0.0010833100000000 ] - [ -0.0000888000000000, -0.0004722200000000, -0.0011726500000000 ] - [ 0.0001711200000000, -0.0002859900000000, -0.0010833100000000 ] - [ 0.0004361100000000, 0.0000007100000000, -0.0002725000000000 ] - [ -0.0001313300000000, -0.0005706000000000, -0.0002469600000000 ] - [ 0.0002713400000000, 0.0000000000000000, -0.0002700900000000 ] - [ 0.0000282900000000, 0.0000000000000000, -0.0004136600000000 ] - [ 0.0004361100000000, -0.0000007100000000, -0.0002725000000000 ] - [ -0.0001313300000000, 0.0005706000000000, -0.0002469600000000 ] - [ -0.0033295900000000, 0.0000000000000000, 0.0075681800000000 ] - [ 0.0000192000000000, 0.0000000000000000, 0.0006990100000000 ] - [ -0.0000484800000000, -0.0008318200000000, 0.0012583100000000 ] - [ -0.0000060600000000, -0.0000044400000000, 0.0006316000000000 ] - [ -0.0000484800000000, 0.0008318200000000, 0.0012583100000000 ] - [ -0.0000060600000000, 0.0000044400000000, 0.0006316000000000 ] - [ -0.0025065900000000, 0.0000000000000000, 0.0051582900000000 ] - [ -0.0029473200000000, 0.0000000000000000, 0.0049606400000000 ] - [ -0.0026885700000000, -0.0002105900000000, 0.0054483100000000 ] - [ -0.0030584100000000, 0.0000102000000000, 0.0048614700000000 ] - [ -0.0026885700000000, 0.0002105900000000, 0.0054483100000000 ] - [ -0.0030584100000000, -0.0000102000000000, 0.0048614700000000 ] - [ 0.0059831600000000, -0.0037064700000000, 0.0006761300000000 ] - [ 0.0027001000000000, -0.0000800800000000, -0.0046196400000000 ] - [ 0.0030170800000000, 0.0000000000000000, -0.0048293800000000 ] - [ 0.0026405800000000, 0.0000000000000000, -0.0044678000000000 ] - [ 0.0059831600000000, 0.0037064700000000, 0.0006761300000000 ] - [ 0.0027001000000000, 0.0000800800000000, -0.0046196400000000 ] - [ -0.0040922800000000, 0.0000000000000000, -0.0034813300000000 ] - [ -0.0000014700000000, 0.0000000000000000, -0.0013241100000000 ] - [ -0.0033394600000000, 0.0002345400000000, -0.0042950000000000 ] - [ -0.0027831800000000, 0.0001359000000000, -0.0044705600000000 ] - [ -0.0033394600000000, -0.0002345400000000, -0.0042950000000000 ] - [ -0.0027831800000000, -0.0001359000000000, -0.0044705600000000 ] - [ 0.0053090400000000, 0.0022577600000000, 0.0037070200000000 ] - [ 0.0028255700000000, 0.0001260800000000, 0.0040889000000000 ] - [ 0.0030086000000000, 0.0000000000000000, 0.0042228800000000 ] - [ 0.0028218700000000, 0.0000000000000000, 0.0043680800000000 ] - [ 0.0053090400000000, -0.0022577600000000, 0.0037070200000000 ] - [ 0.0028255700000000, -0.0001260800000000, 0.0040889000000000 ] - [ 0.0088268800000000, 0.0000000000000000, 0.0200054600000000 ] - [ 0.0042478400000000, 0.0000000000000000, -0.0062039900000000 ] - [ 0.0036729600000000, -0.0008022700000000, -0.0062575800000000 ] - [ 0.0039297200000000, -0.0001277900000000, -0.0063039400000000 ] - [ 0.0036729600000000, 0.0008022700000000, -0.0062575800000000 ] - [ 0.0039297200000000, 0.0001277900000000, -0.0063039400000000 ] - [ -0.0028266300000000, -0.0020286700000000, 0.0053980300000000 ] - [ -0.0045609000000000, -0.0007140400000000, 0.0065772500000000 ] - [ -0.0037312000000000, 0.0000000000000000, 0.0063924000000000 ] - [ -0.0038188400000000, 0.0000000000000000, 0.0065996200000000 ] - [ -0.0028266300000000, 0.0020286700000000, 0.0053980300000000 ] - [ -0.0045609000000000, 0.0007140400000000, 0.0065772500000000 ] - [ 0.0027488500000000, 0.0000000000000000, 0.0062400600000000 ] - [ 0.0050892800000000, 0.0000000000000000, 0.0063639200000000 ] - [ 0.0029058100000000, 0.0007008800000000, 0.0065132400000000 ] - [ 0.0041980300000000, 0.0001497500000000, 0.0062911300000000 ] - [ 0.0029058100000000, -0.0007008800000000, 0.0065132400000000 ] - [ 0.0041980300000000, -0.0001497500000000, 0.0062911300000000 ] - [ -0.0038264700000000, 0.0009446100000000, -0.0085848000000000 ] - [ -0.0038822800000000, 0.0000061600000000, -0.0067579800000000 ] - [ -0.0040541000000000, 0.0000000000000000, -0.0069798600000000 ] - [ -0.0038358200000000, 0.0000000000000000, -0.0066968500000000 ] - [ -0.0038264700000000, -0.0009446100000000, -0.0085848000000000 ] - [ -0.0038822800000000, -0.0000061600000000, -0.0067579800000000 ] - [ 0.0016662900000000, -0.0063737300000000, 0.0027716500000000 ] - [ 0.0074810600000000, 0.0002135400000000, -0.0047343100000000 ] - [ 0.0071940700000000, 0.0000000000000000, -0.0044916300000000 ] - [ 0.0077065800000000, 0.0000000000000000, -0.0049363700000000 ] - [ 0.0016662900000000, 0.0063737300000000, 0.0027716500000000 ] - [ 0.0074810600000000, -0.0002135400000000, -0.0047343100000000 ] - [ -0.0075602800000000, 0.0000000000000000, 0.0041694000000000 ] - [ -0.0075145100000000, 0.0000000000000000, 0.0037062900000000 ] - [ -0.0075625300000000, -0.0001994700000000, 0.0045197300000000 ] - [ -0.0074489800000000, -0.0000784500000000, 0.0045183500000000 ] - [ -0.0075625300000000, 0.0001994700000000, 0.0045197300000000 ] - [ -0.0074489800000000, 0.0000784500000000, 0.0045183500000000 ] - [ 0.0052220800000000, 0.0010321900000000, 0.0092257200000000 ] - [ 0.0074565500000000, 0.0000525500000000, 0.0060235400000000 ] - [ 0.0072385900000000, 0.0000000000000000, 0.0054733100000000 ] - [ 0.0077951600000000, 0.0000000000000000, 0.0058402200000000 ] - [ 0.0052220800000000, -0.0010321900000000, 0.0092257200000000 ] - [ 0.0074565500000000, -0.0000525500000000, 0.0060235400000000 ] - [ -0.0072543700000000, 0.0000000000000000, -0.0063779700000000 ] - [ -0.0071834800000000, 0.0000000000000000, -0.0055001300000000 ] - [ -0.0075339500000000, -0.0004857800000000, -0.0058880800000000 ] - [ -0.0074516800000000, -0.0000829400000000, -0.0053842000000000 ] - [ -0.0075339500000000, 0.0004857800000000, -0.0058880800000000 ] - [ -0.0074516800000000, 0.0000829400000000, -0.0053842000000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0251802000000000, 0.0000000000000000, 0.0914078400000000 ] - [ -0.0062397500000000, 0.0000000000000000, 0.0135506300000000 ] - [ -0.0069035600000000, 0.0001414000000000, 0.0140146400000000 ] - [ -0.0060642200000000, -0.0000089700000000, 0.0134678300000000 ] - [ -0.0069035600000000, -0.0001414000000000, 0.0140146400000000 ] - [ -0.0060642200000000, 0.0000089700000000, 0.0134678300000000 ] - [ 0.0064613200000000, -0.0001022700000000, -0.0138740600000000 ] - [ 0.0060756900000000, -0.0003397400000000, -0.0135938200000000 ] - [ 0.0062741600000000, 0.0000000000000000, -0.0135513800000000 ] - [ 0.0062744900000000, 0.0000000000000000, -0.0133911300000000 ] - [ 0.0064613200000000, 0.0001022700000000, -0.0138740600000000 ] - [ 0.0060756900000000, 0.0003397400000000, -0.0135938200000000 ] - [ -0.0073928600000000, 0.0000000000000000, -0.0131101600000000 ] - [ -0.0048779600000000, 0.0000000000000000, -0.0131121600000000 ] - [ -0.0060494600000000, -0.0004772900000000, -0.0126671400000000 ] - [ -0.0047538600000000, 0.0011794400000000, -0.0126705100000000 ] - [ -0.0060494600000000, 0.0004772900000000, -0.0126671400000000 ] - [ -0.0047538600000000, -0.0011794400000000, -0.0126705100000000 ] - [ 0.0061727800000000, -0.0001844700000000, 0.0127485600000000 ] - [ 0.0061267600000000, -0.0001414100000000, 0.0129726900000000 ] - [ 0.0061945700000000, 0.0000000000000000, 0.0130164700000000 ] - [ 0.0061684500000000, 0.0000000000000000, 0.0130768000000000 ] - [ 0.0061727800000000, 0.0001844700000000, 0.0127485600000000 ] - [ 0.0061267600000000, 0.0001414100000000, 0.0129726900000000 ] - [ 0.0005818500000000, -0.0011540500000000, -0.0003163900000000 ] - [ 0.0001069700000000, -0.0000785300000000, 0.0007221000000000 ] - [ 0.0000720500000000, 0.0000000000000000, 0.0006031900000000 ] - [ 0.0002030900000000, 0.0000000000000000, 0.0006397800000000 ] - [ 0.0005818500000000, 0.0011540500000000, -0.0003163900000000 ] - [ 0.0001069700000000, 0.0000785300000000, 0.0007221000000000 ] - [ 0.0134554200000000, 0.0000000000000000, -0.0149516200000000 ] - [ -0.0002206300000000, 0.0000000000000000, -0.0003955800000000 ] - [ -0.0001088300000000, -0.0004719200000000, -0.0003268200000000 ] - [ -0.0003685100000000, -0.0002775200000000, -0.0004079800000000 ] - [ -0.0001088300000000, 0.0004719200000000, -0.0003268200000000 ] - [ -0.0003685100000000, 0.0002775200000000, -0.0004079800000000 ] - [ -0.0002359700000000, -0.0000095300000000, -0.0012117600000000 ] - [ 0.0003304000000000, 0.0005715900000000, -0.0012410000000000 ] - [ -0.0000683600000000, 0.0000000000000000, -0.0012074000000000 ] - [ 0.0001734900000000, 0.0000000000000000, -0.0010659200000000 ] - [ -0.0002359700000000, 0.0000095300000000, -0.0012117600000000 ] - [ 0.0003304000000000, -0.0005715900000000, -0.0012410000000000 ] - [ 0.0031837000000000, 0.0000000000000000, -0.0061975200000000 ] - [ -0.0002159900000000, 0.0000000000000000, 0.0007895100000000 ] - [ -0.0001520000000000, 0.0008441400000000, 0.0002329800000000 ] - [ -0.0001899300000000, 0.0000111900000000, 0.0008623100000000 ] - [ -0.0001520000000000, -0.0008441400000000, 0.0002329800000000 ] - [ -0.0001899300000000, -0.0000111900000000, 0.0008623100000000 ] - [ -0.0032360800000000, 0.0000000000000000, 0.0040154600000000 ] - [ -0.0027856500000000, 0.0000000000000000, 0.0042086800000000 ] - [ -0.0030580800000000, 0.0002188300000000, 0.0037097000000000 ] - [ -0.0026816500000000, -0.0000017800000000, 0.0042961200000000 ] - [ -0.0030580800000000, -0.0002188300000000, 0.0037097000000000 ] - [ -0.0026816500000000, 0.0000017800000000, 0.0042961200000000 ] - [ -0.0002617000000000, 0.0037423000000000, -0.0098658600000000 ] - [ 0.0030475400000000, 0.0000727100000000, -0.0045357100000000 ] - [ 0.0027177800000000, 0.0000000000000000, -0.0043348100000000 ] - [ 0.0030991600000000, 0.0000000000000000, -0.0046980500000000 ] - [ -0.0002617000000000, -0.0037423000000000, -0.0098658600000000 ] - [ 0.0030475400000000, -0.0000727100000000, -0.0045357100000000 ] - [ -0.0016518000000000, 0.0000000000000000, -0.0056812000000000 ] - [ -0.0057003500000000, 0.0000000000000000, -0.0078047000000000 ] - [ -0.0024055600000000, -0.0002262000000000, -0.0048626600000000 ] - [ -0.0029608400000000, -0.0001259600000000, -0.0046864000000000 ] - [ -0.0024055600000000, 0.0002262000000000, -0.0048626600000000 ] - [ -0.0029608400000000, 0.0001259600000000, -0.0046864000000000 ] - [ 0.0004342700000000, -0.0022553500000000, 0.0054399000000000 ] - [ 0.0029297000000000, -0.0001349000000000, 0.0050584100000000 ] - [ 0.0027289400000000, 0.0000000000000000, 0.0049422500000000 ] - [ 0.0029185800000000, 0.0000000000000000, 0.0047969100000000 ] - [ 0.0004342700000000, 0.0022553500000000, 0.0054399000000000 ] - [ 0.0029297000000000, 0.0001349000000000, 0.0050584100000000 ] - [ -0.0007015500000000, 0.0000000000000000, -0.0317517300000000 ] - [ 0.0033898200000000, 0.0000000000000000, -0.0068835800000000 ] - [ 0.0039688400000000, 0.0007926700000000, -0.0068337700000000 ] - [ 0.0037072200000000, 0.0001282000000000, -0.0067844800000000 ] - [ 0.0039688400000000, -0.0007926700000000, -0.0068337700000000 ] - [ 0.0037072200000000, -0.0001282000000000, -0.0067844800000000 ] - [ -0.0048124500000000, 0.0020270800000000, 0.0077033000000000 ] - [ -0.0030851100000000, 0.0007081000000000, 0.0065256400000000 ] - [ -0.0039092600000000, 0.0000000000000000, 0.0067058900000000 ] - [ -0.0038232900000000, 0.0000000000000000, 0.0064957800000000 ] - [ -0.0048124500000000, -0.0020270800000000, 0.0077033000000000 ] - [ -0.0030851100000000, -0.0007081000000000, 0.0065256400000000 ] - [ 0.0048733000000000, 0.0000000000000000, 0.0068225500000000 ] - [ 0.0025392300000000, 0.0000000000000000, 0.0067268500000000 ] - [ 0.0047277800000000, -0.0006911100000000, 0.0065686600000000 ] - [ 0.0034401500000000, -0.0001538400000000, 0.0068015100000000 ] - [ 0.0047277800000000, 0.0006911100000000, 0.0065686600000000 ] - [ 0.0034401500000000, 0.0001538400000000, 0.0068015100000000 ] - [ -0.0038010700000000, -0.0009555500000000, -0.0045065300000000 ] - [ -0.0037629900000000, -0.0000037800000000, -0.0063413500000000 ] - [ -0.0035816100000000, 0.0000000000000000, -0.0061135900000000 ] - [ -0.0038073500000000, 0.0000000000000000, -0.0064002000000000 ] - [ -0.0038010700000000, 0.0009555500000000, -0.0045065300000000 ] - [ -0.0037629900000000, 0.0000037800000000, -0.0063413500000000 ] - [ 0.0133859100000000, 0.0065206500000000, -0.0129187400000000 ] - [ 0.0074049100000000, -0.0002100400000000, -0.0054386000000000 ] - [ 0.0077093300000000, 0.0000000000000000, -0.0056867200000000 ] - [ 0.0071858000000000, 0.0000000000000000, -0.0052366600000000 ] - [ 0.0133859100000000, -0.0065206500000000, -0.0129187400000000 ] - [ 0.0074049100000000, 0.0002100400000000, -0.0054386000000000 ] - [ -0.0073386000000000, 0.0000000000000000, 0.0059993600000000 ] - [ -0.0073870300000000, 0.0000000000000000, 0.0064595000000000 ] - [ -0.0073341200000000, 0.0002018500000000, 0.0056507900000000 ] - [ -0.0074481400000000, 0.0000787600000000, 0.0056542600000000 ] - [ -0.0073341200000000, -0.0002018500000000, 0.0056507900000000 ] - [ -0.0074481400000000, -0.0000787600000000, 0.0056542600000000 ] - [ 0.0096864400000000, -0.0010211700000000, 0.0009613100000000 ] - [ 0.0074342400000000, -0.0000585600000000, 0.0041473700000000 ] - [ 0.0076625300000000, 0.0000000000000000, 0.0046998800000000 ] - [ 0.0071023400000000, 0.0000000000000000, 0.0043330000000000 ] - [ 0.0096864400000000, 0.0010211700000000, 0.0009613100000000 ] - [ 0.0074342400000000, 0.0000585600000000, 0.0041473700000000 ] - [ -0.0076381300000000, 0.0000000000000000, -0.0038035400000000 ] - [ -0.0077159000000000, 0.0000000000000000, -0.0046736600000000 ] - [ -0.0073637600000000, 0.0004856300000000, -0.0042863000000000 ] - [ -0.0074478900000000, 0.0000853100000000, -0.0047876700000000 ] - [ -0.0073637600000000, -0.0004856300000000, -0.0042863000000000 ] - [ -0.0074478900000000, -0.0000853100000000, -0.0047876700000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0069959100000000, -0.0000036400000000, 0.0127888400000000 ] - [ -0.0058774500000000, 0.0000323600000000, 0.0132695800000000 ] - [ -0.0069959100000000, 0.0000036400000000, 0.0127888400000000 ] - [ -0.0058774500000000, -0.0000323600000000, 0.0132695800000000 ] - [ -0.0066636500000000, 0.0000000000000000, 0.0133110900000000 ] - [ -0.0059872000000000, 0.0000000000000000, 0.0131814300000000 ] - [ 0.0156585900000000, 0.0000000000000000, -0.0268659800000000 ] - [ 0.0067068400000000, 0.0000000000000000, -0.0131613100000000 ] - [ 0.0058527200000000, -0.0004301300000000, -0.0132675200000000 ] - [ 0.0069953800000000, 0.0005329600000000, -0.0130057100000000 ] - [ 0.0058527200000000, 0.0004301300000000, -0.0132675200000000 ] - [ 0.0069953800000000, -0.0005329600000000, -0.0130057100000000 ] - [ -0.0063364000000000, 0.0001074600000000, -0.0130456300000000 ] - [ -0.0063007700000000, -0.0003265400000000, -0.0136141400000000 ] - [ -0.0063364000000000, -0.0001074600000000, -0.0130456300000000 ] - [ -0.0063007700000000, 0.0003265400000000, -0.0136141400000000 ] - [ -0.0061702800000000, 0.0000000000000000, -0.0132114100000000 ] - [ -0.0063015200000000, 0.0000000000000000, -0.0134528100000000 ] - [ 0.0066562600000000, 0.0000000000000000, 0.0165367400000000 ] - [ 0.0068700400000000, 0.0000000000000000, 0.0131667100000000 ] - [ 0.0057381000000000, -0.0003692200000000, 0.0132231600000000 ] - [ 0.0067842000000000, -0.0003373000000000, 0.0131858400000000 ] - [ 0.0057381000000000, 0.0003692200000000, 0.0132231600000000 ] - [ 0.0067842000000000, 0.0003373000000000, 0.0131858400000000 ] - [ -0.0635114300000000, 0.0000000000000000, 0.0151322400000000 ] - [ 0.0005989800000000, 0.0000000000000000, 0.0007141500000000 ] - [ -0.0004710400000000, 0.0001345900000000, 0.0013587700000000 ] - [ 0.0005644500000000, -0.0001543400000000, 0.0007507400000000 ] - [ -0.0004710400000000, -0.0001345900000000, 0.0013587700000000 ] - [ 0.0005644500000000, 0.0001543400000000, 0.0007507400000000 ] - [ -0.0000739100000000, 0.0039936400000000, 0.0032784200000000 ] - [ 0.0002882500000000, -0.0000864900000000, -0.0009147800000000 ] - [ -0.0000739100000000, -0.0039936400000000, 0.0032784200000000 ] - [ 0.0002882500000000, 0.0000864900000000, -0.0009147800000000 ] - [ -0.0003431500000000, 0.0000000000000000, -0.0007283800000000 ] - [ 0.0005214600000000, 0.0000000000000000, -0.0011078800000000 ] - [ 0.0004816100000000, 0.0000000000000000, -0.0019099100000000 ] - [ 0.0004781800000000, 0.0000000000000000, -0.0002227100000000 ] - [ 0.0000867200000000, -0.0001669200000000, -0.0009685600000000 ] - [ 0.0000853800000000, 0.0000717900000000, -0.0006746300000000 ] - [ 0.0000867200000000, 0.0001669200000000, -0.0009685600000000 ] - [ 0.0000853800000000, -0.0000717900000000, -0.0006746300000000 ] - [ -0.0002249800000000, -0.0000717200000000, 0.0006273500000000 ] - [ 0.0000151500000000, 0.0001891700000000, 0.0007340500000000 ] - [ -0.0002249800000000, 0.0000717200000000, 0.0006273500000000 ] - [ 0.0000151500000000, -0.0001891700000000, 0.0007340500000000 ] - [ -0.0002166800000000, 0.0000000000000000, 0.0005996700000000 ] - [ 0.0000213400000000, 0.0000000000000000, 0.0007135500000000 ] - [ -0.0034563800000000, -0.0000354100000000, 0.0046534500000000 ] - [ -0.0025486000000000, 0.0000185500000000, 0.0045595600000000 ] - [ -0.0034563800000000, 0.0000354100000000, 0.0046534500000000 ] - [ -0.0025486000000000, -0.0000185500000000, 0.0045595600000000 ] - [ -0.0031138400000000, 0.0000000000000000, 0.0045211500000000 ] - [ -0.0025922800000000, 0.0000000000000000, 0.0046624300000000 ] - [ 0.0024498800000000, 0.0000000000000000, -0.0046045500000000 ] - [ 0.0032963300000000, 0.0000000000000000, -0.0046706400000000 ] - [ 0.0025640500000000, -0.0000312300000000, -0.0046358600000000 ] - [ 0.0031831700000000, 0.0000228700000000, -0.0046550700000000 ] - [ 0.0025640500000000, 0.0000312300000000, -0.0046358600000000 ] - [ 0.0031831700000000, -0.0000228700000000, -0.0046550700000000 ] - [ -0.0016908500000000, 0.0018185100000000, -0.0052484000000000 ] - [ 0.0041604400000000, -0.0049237400000000, -0.0028827500000000 ] - [ -0.0016908500000000, -0.0018185100000000, -0.0052484000000000 ] - [ 0.0041604400000000, 0.0049237400000000, -0.0028827500000000 ] - [ -0.0026273300000000, 0.0000000000000000, -0.0045837000000000 ] - [ -0.0032465500000000, 0.0000000000000000, -0.0043549400000000 ] - [ 0.0059783900000000, 0.0000000000000000, 0.0006779500000000 ] - [ 0.0038944800000000, 0.0000000000000000, 0.0062911800000000 ] - [ 0.0038467300000000, 0.0009947900000000, 0.0039838500000000 ] - [ 0.0032011700000000, -0.0001913400000000, 0.0046771800000000 ] - [ 0.0038467300000000, -0.0009947900000000, 0.0039838500000000 ] - [ 0.0032011700000000, 0.0001913400000000, 0.0046771800000000 ] - [ 0.0088384600000000, -0.0044279300000000, -0.0108247900000000 ] - [ 0.0027863800000000, -0.0002293600000000, -0.0067946800000000 ] - [ 0.0088384600000000, 0.0044279300000000, -0.0108247900000000 ] - [ 0.0027863800000000, 0.0002293600000000, -0.0067946800000000 ] - [ 0.0046592300000000, 0.0000000000000000, -0.0067825900000000 ] - [ 0.0032282800000000, 0.0000000000000000, -0.0065253900000000 ] - [ 0.0154055800000000, 0.0000000000000000, 0.0069099900000000 ] - [ -0.0053375800000000, 0.0000000000000000, 0.0066782000000000 ] - [ -0.0034292600000000, 0.0009402000000000, 0.0065698400000000 ] - [ -0.0048034100000000, -0.0011430000000000, 0.0071093700000000 ] - [ -0.0034292600000000, -0.0009402000000000, 0.0065698400000000 ] - [ -0.0048034100000000, 0.0011430000000000, 0.0071093700000000 ] - [ 0.0042315600000000, -0.0001880700000000, 0.0067597400000000 ] - [ 0.0035815200000000, 0.0001503000000000, 0.0066320100000000 ] - [ 0.0042315600000000, 0.0001880700000000, 0.0067597400000000 ] - [ 0.0035815200000000, -0.0001503000000000, 0.0066320100000000 ] - [ 0.0039764200000000, 0.0000000000000000, 0.0066233200000000 ] - [ 0.0037347600000000, 0.0000000000000000, 0.0066199200000000 ] - [ -0.0031528200000000, 0.0000000000000000, -0.0069184600000000 ] - [ -0.0044222000000000, 0.0000000000000000, -0.0062820200000000 ] - [ -0.0035356400000000, 0.0000088600000000, -0.0064745200000000 ] - [ -0.0041289300000000, 0.0000730500000000, -0.0064090900000000 ] - [ -0.0035356400000000, -0.0000088600000000, -0.0064745200000000 ] - [ -0.0041289300000000, -0.0000730500000000, -0.0064090900000000 ] - [ 0.0081447100000000, 0.0000000000000000, -0.0042263300000000 ] - [ 0.0070471600000000, 0.0000000000000000, -0.0054915500000000 ] - [ 0.0078167800000000, -0.0001417400000000, -0.0047636400000000 ] - [ 0.0071788800000000, 0.0000911300000000, -0.0051050900000000 ] - [ 0.0078167800000000, 0.0001417400000000, -0.0047636400000000 ] - [ 0.0071788800000000, -0.0000911300000000, -0.0051050900000000 ] - [ -0.0083950300000000, -0.0019449300000000, 0.0060563300000000 ] - [ -0.0079521700000000, 0.0002008600000000, 0.0039427300000000 ] - [ -0.0083950300000000, 0.0019449300000000, 0.0060563300000000 ] - [ -0.0079521700000000, -0.0002008600000000, 0.0039427300000000 ] - [ -0.0074449100000000, 0.0000000000000000, 0.0052079100000000 ] - [ -0.0071840400000000, 0.0000000000000000, 0.0047824800000000 ] - [ 0.0080224300000000, 0.0000000000000000, 0.0044698000000000 ] - [ 0.0062185700000000, 0.0000000000000000, 0.0056036300000000 ] - [ 0.0078979500000000, 0.0003909500000000, 0.0045548500000000 ] - [ 0.0070511100000000, -0.0000032400000000, 0.0054681800000000 ] - [ 0.0078979500000000, -0.0003909500000000, 0.0045548500000000 ] - [ 0.0070511100000000, 0.0000032400000000, 0.0054681800000000 ] - [ -0.0032862200000000, -0.0002897500000000, -0.0063232600000000 ] - [ -0.0084840300000000, -0.0001332900000000, -0.0050050000000000 ] - [ -0.0032862200000000, 0.0002897500000000, -0.0063232600000000 ] - [ -0.0084840300000000, 0.0001332900000000, -0.0050050000000000 ] - [ -0.0071295700000000, 0.0000000000000000, -0.0052931400000000 ] - [ -0.0081195100000000, 0.0000000000000000, -0.0051512900000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0055405300000000, -0.0000242600000000, 0.0137645800000000 ] - [ -0.0066629100000000, -0.0000629000000000, 0.0132832800000000 ] - [ -0.0055405300000000, 0.0000242600000000, 0.0137645800000000 ] - [ -0.0066629100000000, 0.0000629000000000, 0.0132832800000000 ] - [ -0.0058537400000000, 0.0000000000000000, 0.0132544600000000 ] - [ -0.0065315000000000, 0.0000000000000000, 0.0133848200000000 ] - [ -0.0031889500000000, 0.0000000000000000, 0.0004334000000000 ] - [ 0.0058061400000000, 0.0000000000000000, -0.0134029500000000 ] - [ 0.0066939700000000, 0.0003950300000000, -0.0132871100000000 ] - [ 0.0055423700000000, -0.0005620600000000, -0.0135450500000000 ] - [ 0.0066939700000000, -0.0003950300000000, -0.0132871100000000 ] - [ 0.0055423700000000, 0.0005620600000000, -0.0135450500000000 ] - [ -0.0061997700000000, -0.0001371100000000, -0.0135069800000000 ] - [ -0.0062375200000000, 0.0002943400000000, -0.0129417400000000 ] - [ -0.0061997700000000, 0.0001371100000000, -0.0135069800000000 ] - [ -0.0062375200000000, -0.0002943400000000, -0.0129417400000000 ] - [ -0.0063474000000000, 0.0000000000000000, -0.0133561500000000 ] - [ -0.0062158000000000, 0.0000000000000000, -0.0131128400000000 ] - [ 0.0058448100000000, 0.0000000000000000, 0.0100236000000000 ] - [ 0.0056466500000000, 0.0000000000000000, 0.0134015800000000 ] - [ 0.0067929900000000, 0.0003307600000000, 0.0133261300000000 ] - [ 0.0057532800000000, 0.0003101900000000, 0.0133693100000000 ] - [ 0.0067929900000000, -0.0003307600000000, 0.0133261300000000 ] - [ 0.0057532800000000, -0.0003101900000000, 0.0133693100000000 ] - [ 0.0650379400000000, 0.0000000000000000, -0.0133532800000000 ] - [ -0.0004099600000000, 0.0000000000000000, 0.0007842900000000 ] - [ 0.0006763200000000, -0.0001518100000000, 0.0001239600000000 ] - [ -0.0003640600000000, 0.0001405800000000, 0.0007288800000000 ] - [ 0.0006763200000000, 0.0001518100000000, 0.0001239600000000 ] - [ -0.0003640600000000, -0.0001405800000000, 0.0007288800000000 ] - [ -0.0001329000000000, -0.0040303900000000, -0.0047670100000000 ] - [ -0.0004940300000000, 0.0000729900000000, -0.0005610700000000 ] - [ -0.0001329000000000, 0.0040303900000000, -0.0047670100000000 ] - [ -0.0004940300000000, -0.0000729900000000, -0.0005610700000000 ] - [ 0.0001500600000000, 0.0000000000000000, -0.0007701100000000 ] - [ -0.0007189800000000, 0.0000000000000000, -0.0003887900000000 ] - [ -0.0002873800000000, 0.0000000000000000, 0.0004167600000000 ] - [ -0.0002909400000000, 0.0000000000000000, -0.0012845300000000 ] - [ 0.0001167600000000, 0.0001525300000000, -0.0005102300000000 ] - [ 0.0001153000000000, -0.0000872900000000, -0.0008068700000000 ] - [ 0.0001167600000000, -0.0001525300000000, -0.0005102300000000 ] - [ 0.0001153000000000, 0.0000872900000000, -0.0008068700000000 ] - [ 0.0000226200000000, 0.0000576500000000, 0.0008493200000000 ] - [ -0.0002169800000000, -0.0002048700000000, 0.0007448900000000 ] - [ 0.0000226200000000, -0.0000576500000000, 0.0008493200000000 ] - [ -0.0002169800000000, 0.0002048700000000, 0.0007448900000000 ] - [ 0.0000220100000000, 0.0000000000000000, 0.0008960900000000 ] - [ -0.0002162700000000, 0.0000000000000000, 0.0007832100000000 ] - [ -0.0022800200000000, 0.0000201900000000, 0.0045013900000000 ] - [ -0.0031946300000000, -0.0000350000000000, 0.0046063900000000 ] - [ -0.0022800200000000, -0.0000201900000000, 0.0045013900000000 ] - [ -0.0031946300000000, 0.0000350000000000, 0.0046063900000000 ] - [ -0.0026375000000000, 0.0000000000000000, 0.0046200700000000 ] - [ -0.0031627300000000, 0.0000000000000000, 0.0044815200000000 ] - [ 0.0033032700000000, 0.0000000000000000, -0.0045425300000000 ] - [ 0.0024546100000000, 0.0000000000000000, -0.0044761800000000 ] - [ 0.0031786700000000, 0.0000147500000000, -0.0045319300000000 ] - [ 0.0025561500000000, -0.0000397000000000, -0.0045119300000000 ] - [ 0.0031786700000000, -0.0000147500000000, -0.0045319300000000 ] - [ 0.0025561500000000, 0.0000397000000000, -0.0045119300000000 ] - [ -0.0040559700000000, -0.0018514400000000, -0.0039035800000000 ] - [ -0.0098372300000000, 0.0048331800000000, -0.0062496700000000 ] - [ -0.0040559700000000, 0.0018514400000000, -0.0039035800000000 ] - [ -0.0098372300000000, -0.0048331800000000, -0.0062496700000000 ] - [ -0.0031254100000000, 0.0000000000000000, -0.0045586000000000 ] - [ -0.0025078200000000, 0.0000000000000000, -0.0047871400000000 ] - [ -0.0001993900000000, 0.0000000000000000, 0.0084245200000000 ] - [ 0.0018480400000000, 0.0000000000000000, 0.0028291900000000 ] - [ 0.0018854800000000, -0.0010173300000000, 0.0051871400000000 ] - [ 0.0025380300000000, 0.0001771300000000, 0.0044875000000000 ] - [ 0.0018854800000000, 0.0010173300000000, 0.0051871400000000 ] - [ 0.0025380300000000, -0.0001771300000000, 0.0044875000000000 ] - [ -0.0012579200000000, 0.0043701000000000, -0.0023528500000000 ] - [ 0.0048608100000000, 0.0002334300000000, -0.0062984500000000 ] - [ -0.0012579200000000, -0.0043701000000000, -0.0023528500000000 ] - [ 0.0048608100000000, -0.0002334300000000, -0.0062984500000000 ] - [ 0.0029805000000000, 0.0000000000000000, -0.0063143600000000 ] - [ 0.0044153300000000, 0.0000000000000000, -0.0065702600000000 ] - [ -0.0242995900000000, 0.0000000000000000, 0.0059990600000000 ] - [ -0.0022801200000000, 0.0000000000000000, 0.0064016600000000 ] - [ -0.0042129300000000, -0.0009480400000000, 0.0065231100000000 ] - [ -0.0028269500000000, 0.0011518100000000, 0.0059839100000000 ] - [ -0.0042129300000000, 0.0009480400000000, 0.0065231100000000 ] - [ -0.0028269500000000, -0.0011518100000000, 0.0059839100000000 ] - [ 0.0034042800000000, 0.0001909700000000, 0.0063357300000000 ] - [ 0.0040617800000000, -0.0001507300000000, 0.0064659800000000 ] - [ 0.0034042800000000, -0.0001909700000000, 0.0063357300000000 ] - [ 0.0040617800000000, 0.0001507300000000, 0.0064659800000000 ] - [ 0.0036627600000000, 0.0000000000000000, 0.0064752500000000 ] - [ 0.0039084900000000, 0.0000000000000000, 0.0064768800000000 ] - [ -0.0044891600000000, 0.0000000000000000, -0.0061654000000000 ] - [ -0.0032154100000000, 0.0000000000000000, -0.0068161900000000 ] - [ -0.0041032100000000, -0.0000066400000000, -0.0066141200000000 ] - [ -0.0035096100000000, -0.0000717000000000, -0.0066854400000000 ] - [ -0.0041032100000000, 0.0000066400000000, -0.0066141200000000 ] - [ -0.0035096100000000, 0.0000717000000000, -0.0066854400000000 ] - [ 0.0067571000000000, 0.0000000000000000, -0.0059399700000000 ] - [ 0.0078515900000000, 0.0000000000000000, -0.0046741600000000 ] - [ 0.0070818000000000, 0.0001350200000000, -0.0054091000000000 ] - [ 0.0077217000000000, -0.0000972500000000, -0.0050675100000000 ] - [ 0.0070818000000000, -0.0001350200000000, -0.0054091000000000 ] - [ 0.0077217000000000, 0.0000972500000000, -0.0050675100000000 ] - [ -0.0065079700000000, 0.0019386500000000, 0.0041151200000000 ] - [ -0.0069356800000000, -0.0002138800000000, 0.0062301400000000 ] - [ -0.0065079700000000, -0.0019386500000000, 0.0041151200000000 ] - [ -0.0069356800000000, 0.0002138800000000, 0.0062301400000000 ] - [ -0.0074571500000000, 0.0000000000000000, 0.0049644500000000 ] - [ -0.0077071500000000, 0.0000000000000000, 0.0053880600000000 ] - [ 0.0068733600000000, 0.0000000000000000, 0.0057005500000000 ] - [ 0.0086757200000000, 0.0000000000000000, 0.0045687000000000 ] - [ 0.0070021100000000, -0.0003933300000000, 0.0056222800000000 ] - [ 0.0078505100000000, -0.0000049300000000, 0.0047038000000000 ] - [ 0.0070021100000000, 0.0003933300000000, 0.0056222800000000 ] - [ 0.0078505100000000, 0.0000049300000000, 0.0047038000000000 ] - [ -0.0116502000000000, 0.0002892700000000, -0.0038763100000000 ] - [ -0.0064094800000000, 0.0001266500000000, -0.0051704300000000 ] - [ -0.0116502000000000, -0.0002892700000000, -0.0038763100000000 ] - [ -0.0064094800000000, -0.0001266500000000, -0.0051704300000000 ] - [ -0.0077685800000000, 0.0000000000000000, -0.0048856300000000 ] - [ -0.0067762900000000, 0.0000000000000000, -0.0050199400000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0058978900000000, -0.0004823700000000, 0.0144303900000000 ] - [ -0.0063332200000000, -0.0000958700000000, 0.0133515800000000 ] - [ -0.0066432100000000, -0.0004604200000000, 0.0121253900000000 ] - [ -0.0062032600000000, -0.0000681300000000, 0.0132016300000000 ] - [ -0.0062580400000000, 0.0006535800000000, 0.0132825100000000 ] - [ -0.0062576900000000, 0.0001924500000000, 0.0132827700000000 ] - [ 0.0062704600000000, -0.0058990900000000, -0.0133051400000000 ] - [ 0.0062587000000000, -0.0006862300000000, -0.0132835300000000 ] - [ 0.0051670800000000, 0.0007785800000000, -0.0128042100000000 ] - [ 0.0066612400000000, 0.0006841200000000, -0.0129950900000000 ] - [ 0.0073540200000000, 0.0008036900000000, -0.0137486600000000 ] - [ 0.0058767200000000, 0.0007132900000000, -0.0135584100000000 ] - [ -0.0060358000000000, -0.0002329700000000, -0.0127052100000000 ] - [ -0.0062681900000000, -0.0002736700000000, -0.0132785000000000 ] - [ -0.0065022300000000, -0.0002050400000000, -0.0138472600000000 ] - [ -0.0062674200000000, -0.0002526600000000, -0.0132684000000000 ] - [ -0.0062588900000000, 0.0005324400000000, -0.0132828400000000 ] - [ -0.0062566700000000, 0.0004564600000000, -0.0132824000000000 ] - [ 0.0062622700000000, -0.0026053800000000, 0.0132811400000000 ] - [ 0.0062559500000000, -0.0001061000000000, 0.0132822000000000 ] - [ 0.0077225100000000, 0.0022249000000000, 0.0141175500000000 ] - [ 0.0062838200000000, -0.0000170100000000, 0.0132832300000000 ] - [ 0.0048199900000000, 0.0022474500000000, 0.0124414600000000 ] - [ 0.0062477700000000, 0.0000144400000000, 0.0132675900000000 ] - [ -0.0002959900000000, -0.0766304700000000, 0.0009502800000000 ] - [ 0.0000974100000000, -0.0000299000000000, 0.0007485300000000 ] - [ -0.0000416000000000, 0.0066283800000000, 0.0009784900000000 ] - [ 0.0002490000000000, 0.0000956600000000, 0.0006579100000000 ] - [ 0.0002444700000000, 0.0065727100000000, 0.0005006900000000 ] - [ -0.0000457400000000, 0.0001117400000000, 0.0008195600000000 ] - [ 0.0038991500000000, 0.0039020500000000, 0.0058597500000000 ] - [ -0.0001806300000000, -0.0002922200000000, -0.0005642900000000 ] - [ -0.0041246900000000, 0.0039002800000000, -0.0073876000000000 ] - [ -0.0000211400000000, -0.0002820100000000, -0.0009199300000000 ] - [ -0.0000993200000000, 0.0010422300000000, -0.0007516900000000 ] - [ -0.0000948800000000, 0.0012719400000000, -0.0007498900000000 ] - [ 0.0000970600000000, -0.0002549400000000, -0.0007488300000000 ] - [ 0.0000993000000000, -0.0002547200000000, -0.0007467100000000 ] - [ 0.0000209400000000, 0.0000467600000000, -0.0006873200000000 ] - [ 0.0002616400000000, 0.0000462700000000, -0.0004707000000000 ] - [ 0.0001800500000000, 0.0000615100000000, -0.0007897200000000 ] - [ -0.0000578800000000, 0.0000615600000000, -0.0010068800000000 ] - [ -0.0001650700000000, -0.0000897900000000, 0.0008331900000000 ] - [ 0.0000958500000000, -0.0000343800000000, 0.0010074100000000 ] - [ -0.0000354700000000, -0.0000763100000000, 0.0006520600000000 ] - [ -0.0002983400000000, -0.0000194500000000, 0.0004742000000000 ] - [ -0.0000965100000000, 0.0004562200000000, 0.0007506300000000 ] - [ -0.0000976500000000, 0.0001639400000000, 0.0007495400000000 ] - [ -0.0023972100000000, -0.0003282100000000, 0.0033790000000000 ] - [ -0.0029018200000000, -0.0000415900000000, 0.0046135200000000 ] - [ -0.0033444900000000, -0.0003134200000000, 0.0058013700000000 ] - [ -0.0028371000000000, -0.0000246400000000, 0.0045535000000000 ] - [ -0.0028753200000000, 0.0004075300000000, 0.0045740400000000 ] - [ -0.0028743700000000, 0.0001253400000000, 0.0045724200000000 ] - [ 0.0028745600000000, -0.0003223100000000, -0.0045703500000000 ] - [ 0.0028759400000000, -0.0001630400000000, -0.0045693200000000 ] - [ 0.0027985600000000, 0.0001026200000000, -0.0047356200000000 ] - [ 0.0028841900000000, 0.0000408200000000, -0.0045836400000000 ] - [ 0.0029391900000000, 0.0001192700000000, -0.0044272700000000 ] - [ 0.0028545600000000, 0.0000598800000000, -0.0045792500000000 ] - [ -0.0027296300000000, -0.0005530500000000, -0.0045975500000000 ] - [ -0.0097359700000000, 0.0019161000000000, -0.0057618000000000 ] - [ -0.0029999600000000, -0.0005483600000000, -0.0045794700000000 ] - [ 0.0040281400000000, 0.0019254900000000, -0.0034091200000000 ] - [ -0.0028749700000000, 0.0005100800000000, -0.0045744600000000 ] - [ -0.0028712300000000, 0.0006678700000000, -0.0045740800000000 ] - [ 0.0028375300000000, -0.0021568100000000, 0.0046040200000000 ] - [ 0.0028797600000000, -0.0001918700000000, 0.0045783800000000 ] - [ 0.0061680400000000, 0.0038831600000000, 0.0031687100000000 ] - [ 0.0024308200000000, 0.0002609900000000, 0.0045705800000000 ] - [ -0.0004208000000000, 0.0038801000000000, 0.0060001100000000 ] - [ 0.0033128500000000, 0.0002817700000000, 0.0045970200000000 ] - [ 0.0001777400000000, 0.0149974400000000, 0.0040576600000000 ] - [ 0.0037272100000000, 0.0001576700000000, -0.0065208200000000 ] - [ 0.0078178100000000, 0.0155798300000000, -0.0177401400000000 ] - [ 0.0039091400000000, 0.0001578900000000, -0.0065703600000000 ] - [ 0.0038193500000000, -0.0042269100000000, -0.0065415200000000 ] - [ 0.0038194400000000, -0.0003483200000000, -0.0065455700000000 ] - [ -0.0038149000000000, 0.0056405600000000, 0.0065630000000000 ] - [ -0.0038128700000000, 0.0026343700000000, 0.0065572100000000 ] - [ -0.0024426100000000, -0.0009736900000000, 0.0062209100000000 ] - [ -0.0051483500000000, -0.0014530400000000, 0.0069269800000000 ] - [ -0.0051923900000000, -0.0009881400000000, 0.0068906000000000 ] - [ -0.0024962000000000, -0.0014593200000000, 0.0061668700000000 ] - [ 0.0037071600000000, 0.0001616600000000, 0.0065109000000000 ] - [ 0.0039233300000000, 0.0001683000000000, 0.0065868300000000 ] - [ 0.0039337400000000, 0.0001606800000000, 0.0065767200000000 ] - [ 0.0037134000000000, 0.0001663100000000, 0.0064991600000000 ] - [ 0.0038202900000000, -0.0002673000000000, 0.0065465900000000 ] - [ 0.0038185400000000, -0.0002280300000000, 0.0065457800000000 ] - [ -0.0038207500000000, 0.0005589000000000, -0.0065513000000000 ] - [ -0.0038192700000000, 0.0002029900000000, -0.0065484600000000 ] - [ -0.0038173100000000, -0.0003551400000000, -0.0069227200000000 ] - [ -0.0037610400000000, -0.0001271000000000, -0.0064884600000000 ] - [ -0.0038242900000000, -0.0003553000000000, -0.0061753700000000 ] - [ -0.0038765100000000, -0.0001286800000000, -0.0066052400000000 ] - [ 0.0074429400000000, 0.0010046700000000, -0.0050945700000000 ] - [ 0.0074488600000000, 0.0003812500000000, -0.0050879800000000 ] - [ 0.0073540300000000, -0.0005221600000000, -0.0043999300000000 ] - [ 0.0076169100000000, -0.0002393000000000, -0.0049099700000000 ] - [ 0.0075429000000000, -0.0005210300000000, -0.0057735800000000 ] - [ 0.0072831200000000, -0.0002345000000000, -0.0052655300000000 ] - [ -0.0078723800000000, 0.0005154600000000, 0.0054309000000000 ] - [ -0.0071224900000000, 0.0005962900000000, 0.0061875100000000 ] - [ -0.0070142200000000, 0.0005252700000000, 0.0047382200000000 ] - [ -0.0077830800000000, 0.0006003300000000, 0.0039872100000000 ] - [ -0.0074445700000000, -0.0009009200000000, 0.0050839300000000 ] - [ -0.0074509300000000, -0.0011992200000000, 0.0050855200000000 ] - [ 0.0074438100000000, 0.0030592800000000, 0.0050751400000000 ] - [ 0.0074589900000000, 0.0002885400000000, 0.0050797700000000 ] - [ 0.0075605900000000, -0.0015481200000000, 0.0061184600000000 ] - [ 0.0068259900000000, -0.0000582500000000, 0.0055005100000000 ] - [ 0.0073410200000000, -0.0015497100000000, 0.0040476000000000 ] - [ 0.0080728800000000, -0.0000564700000000, 0.0046725900000000 ] - [ -0.0065002200000000, 0.0096328700000000, -0.0092450400000000 ] - [ -0.0073957500000000, 0.0001470500000000, -0.0050266200000000 ] - [ -0.0083759500000000, 0.0099469100000000, -0.0005236400000000 ] - [ -0.0075067500000000, 0.0001530500000000, -0.0051407300000000 ] - [ -0.0074473800000000, -0.0031722400000000, -0.0050923100000000 ] - [ -0.0074482100000000, -0.0003758800000000, -0.0050839300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0059429100000000, 0.0000680700000000, 0.0143362200000000 ] - [ -0.0063762300000000, -0.0000653900000000, 0.0132983600000000 ] - [ -0.0059429100000000, -0.0000680700000000, 0.0143362200000000 ] - [ -0.0063762300000000, 0.0000653900000000, 0.0132983600000000 ] - [ -0.0063074000000000, 0.0000000000000000, 0.0134197300000000 ] - [ -0.0062547500000000, 0.0000000000000000, 0.0133820200000000 ] - [ -0.0094221500000000, 0.0000000000000000, 0.0010742700000000 ] - [ 0.0063954800000000, 0.0000000000000000, -0.0136283700000000 ] - [ 0.0056104400000000, 0.0012263200000000, -0.0137002600000000 ] - [ 0.0064670000000000, 0.0001086200000000, -0.0136140300000000 ] - [ 0.0056104400000000, -0.0012263200000000, -0.0137002600000000 ] - [ 0.0064670000000000, -0.0001086200000000, -0.0136140300000000 ] - [ -0.0060813600000000, -0.0000858800000000, -0.0127758600000000 ] - [ -0.0062136900000000, 0.0002060900000000, -0.0128066700000000 ] - [ -0.0060813600000000, 0.0000858800000000, -0.0127758600000000 ] - [ -0.0062136900000000, -0.0002060900000000, -0.0128066700000000 ] - [ -0.0059774100000000, 0.0000000000000000, -0.0129559800000000 ] - [ -0.0063159500000000, 0.0000000000000000, -0.0128143000000000 ] - [ 0.0097157800000000, 0.0000000000000000, 0.0202003900000000 ] - [ 0.0053327900000000, 0.0000000000000000, 0.0132366700000000 ] - [ 0.0081157700000000, 0.0019945600000000, 0.0137901400000000 ] - [ 0.0058206700000000, 0.0002154500000000, 0.0131602000000000 ] - [ 0.0081157700000000, -0.0019945600000000, 0.0137901400000000 ] - [ 0.0058206700000000, -0.0002154500000000, 0.0131602000000000 ] - [ 0.0142060700000000, 0.0000000000000000, -0.0861378700000000 ] - [ 0.0000632500000000, 0.0000000000000000, 0.0003880200000000 ] - [ 0.0007156900000000, -0.0002547200000000, -0.0013274200000000 ] - [ 0.0001131500000000, 0.0000724700000000, 0.0002260000000000 ] - [ 0.0007156900000000, 0.0002547200000000, -0.0013274200000000 ] - [ 0.0001131500000000, -0.0000724700000000, 0.0002260000000000 ] - [ 0.0038957300000000, 0.0065839500000000, 0.0030608900000000 ] - [ -0.0002768100000000, 0.0001689200000000, -0.0009355700000000 ] - [ 0.0038957300000000, -0.0065839500000000, 0.0030608900000000 ] - [ -0.0002768100000000, -0.0001689200000000, -0.0009355700000000 ] - [ -0.0000762200000000, 0.0000000000000000, -0.0009300000000000 ] - [ -0.0004562100000000, 0.0000000000000000, -0.0009353100000000 ] - [ -0.0004329300000000, 0.0000000000000000, 0.0008807900000000 ] - [ 0.0012615000000000, 0.0000000000000000, 0.0008773700000000 ] - [ 0.0000346500000000, 0.0002602500000000, -0.0003155100000000 ] - [ 0.0003298400000000, 0.0000441900000000, -0.0003162200000000 ] - [ 0.0000346500000000, -0.0002602500000000, -0.0003155100000000 ] - [ 0.0003298400000000, -0.0000441900000000, -0.0003162200000000 ] - [ 0.0000094300000000, -0.0000977800000000, 0.0014967700000000 ] - [ -0.0000949900000000, -0.0002747200000000, 0.0010528500000000 ] - [ 0.0000094300000000, 0.0000977800000000, 0.0014967700000000 ] - [ -0.0000949900000000, 0.0002747200000000, 0.0010528500000000 ] - [ 0.0000508700000000, 0.0000000000000000, 0.0013452600000000 ] - [ -0.0000618600000000, 0.0000000000000000, 0.0010758800000000 ] - [ -0.0031413200000000, -0.0001882000000000, 0.0058662800000000 ] - [ -0.0028896500000000, -0.0001531100000000, 0.0046867700000000 ] - [ -0.0031413200000000, 0.0001882000000000, 0.0058662800000000 ] - [ -0.0028896500000000, 0.0001531100000000, 0.0046867700000000 ] - [ -0.0028454100000000, 0.0000000000000000, 0.0050264000000000 ] - [ -0.0028781100000000, 0.0000000000000000, 0.0046850000000000 ] - [ 0.0029955600000000, 0.0000000000000000, -0.0034645100000000 ] - [ 0.0031141800000000, 0.0000000000000000, -0.0038373400000000 ] - [ 0.0030099500000000, 0.0000050000000000, -0.0037895200000000 ] - [ 0.0029303400000000, 0.0000473300000000, -0.0040869600000000 ] - [ 0.0030099500000000, -0.0000050000000000, -0.0037895200000000 ] - [ 0.0029303400000000, -0.0000473300000000, -0.0040869600000000 ] - [ -0.0028565800000000, 0.0001270500000000, -0.0056004000000000 ] - [ -0.0019025700000000, -0.0002660700000000, -0.0067675700000000 ] - [ -0.0028565800000000, -0.0001270500000000, -0.0056004000000000 ] - [ -0.0019025700000000, 0.0002660700000000, -0.0067675700000000 ] - [ -0.0028145000000000, 0.0000000000000000, -0.0052048500000000 ] - [ -0.0027967400000000, 0.0000000000000000, -0.0053367200000000 ] - [ -0.0021362700000000, 0.0000000000000000, 0.0072768900000000 ] - [ 0.0030672200000000, 0.0000000000000000, 0.0044381300000000 ] - [ 0.0000703600000000, -0.0022652900000000, 0.0056403800000000 ] - [ 0.0037147700000000, -0.0002803500000000, 0.0044425000000000 ] - [ 0.0000703600000000, 0.0022652900000000, 0.0056403800000000 ] - [ 0.0037147700000000, 0.0002803500000000, 0.0044425000000000 ] - [ 0.0004348900000000, 0.0086593700000000, 0.0055245700000000 ] - [ 0.0037865000000000, 0.0001397400000000, -0.0060274100000000 ] - [ 0.0004348900000000, -0.0086593700000000, 0.0055245700000000 ] - [ 0.0037865000000000, -0.0001397400000000, -0.0060274100000000 ] - [ 0.0030416200000000, 0.0000000000000000, -0.0057461200000000 ] - [ 0.0036997500000000, 0.0000000000000000, -0.0058743200000000 ] - [ -0.0007375600000000, 0.0000000000000000, 0.0131277400000000 ] - [ -0.0035348300000000, 0.0000000000000000, 0.0081549700000000 ] - [ -0.0041674700000000, 0.0005760900000000, 0.0085632600000000 ] - [ -0.0035638400000000, -0.0000714200000000, 0.0076548900000000 ] - [ -0.0041674700000000, -0.0005760900000000, 0.0085632600000000 ] - [ -0.0035638400000000, 0.0000714200000000, 0.0076548900000000 ] - [ 0.0037025300000000, 0.0003934300000000, 0.0053604200000000 ] - [ 0.0034435200000000, 0.0003938100000000, 0.0055663800000000 ] - [ 0.0037025300000000, -0.0003934300000000, 0.0053604200000000 ] - [ 0.0034435200000000, -0.0003938100000000, 0.0055663800000000 ] - [ 0.0036400900000000, 0.0000000000000000, 0.0058466500000000 ] - [ 0.0036782800000000, 0.0000000000000000, 0.0058847400000000 ] - [ -0.0033616300000000, 0.0000000000000000, -0.0087320000000000 ] - [ -0.0033788700000000, 0.0000000000000000, -0.0069816000000000 ] - [ -0.0040806200000000, -0.0002700600000000, -0.0075577900000000 ] - [ -0.0037060500000000, -0.0001069800000000, -0.0068274200000000 ] - [ -0.0040806200000000, 0.0002700600000000, -0.0075577900000000 ] - [ -0.0037060500000000, 0.0001069800000000, -0.0068274200000000 ] - [ 0.0073246700000000, 0.0000000000000000, -0.0067423400000000 ] - [ 0.0073492700000000, 0.0000000000000000, -0.0055177200000000 ] - [ 0.0073919800000000, 0.0002898800000000, -0.0060915900000000 ] - [ 0.0072984000000000, -0.0000786600000000, -0.0056262400000000 ] - [ 0.0073919800000000, -0.0002898800000000, -0.0060915900000000 ] - [ 0.0072984000000000, 0.0000786600000000, -0.0056262400000000 ] - [ -0.0056139800000000, 0.0025398300000000, 0.0044351800000000 ] - [ -0.0087610100000000, 0.0007243800000000, 0.0055173800000000 ] - [ -0.0056139800000000, -0.0025398300000000, 0.0044351800000000 ] - [ -0.0087610100000000, -0.0007243800000000, 0.0055173800000000 ] - [ -0.0070126000000000, 0.0000000000000000, 0.0049588400000000 ] - [ -0.0082160200000000, 0.0000000000000000, 0.0054324800000000 ] - [ 0.0067905900000000, 0.0000000000000000, 0.0037631500000000 ] - [ 0.0086893900000000, 0.0000000000000000, 0.0041673500000000 ] - [ 0.0074295400000000, 0.0006874400000000, 0.0038483900000000 ] - [ 0.0080774300000000, -0.0001225600000000, 0.0045690800000000 ] - [ 0.0074295400000000, -0.0006874400000000, 0.0038483900000000 ] - [ 0.0080774300000000, 0.0001225600000000, 0.0045690800000000 ] - [ -0.0097147900000000, -0.0040454500000000, 0.0080894600000000 ] - [ -0.0073312500000000, 0.0002227500000000, -0.0045857600000000 ] - [ -0.0097147900000000, 0.0040454500000000, 0.0080894600000000 ] - [ -0.0073312500000000, -0.0002227500000000, -0.0045857600000000 ] - [ -0.0072770500000000, 0.0000000000000000, -0.0040159100000000 ] - [ -0.0074968200000000, 0.0000000000000000, -0.0046557800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0066000800000000, -0.0000978000000000, 0.0122130500000000 ] - [ -0.0061586000000000, 0.0000382600000000, 0.0132550900000000 ] - [ -0.0066000800000000, 0.0000978000000000, 0.0122130500000000 ] - [ -0.0061586000000000, -0.0000382600000000, 0.0132550900000000 ] - [ -0.0062121300000000, 0.0000000000000000, 0.0131478400000000 ] - [ -0.0062615200000000, 0.0000000000000000, 0.0131830900000000 ] - [ 0.0217399700000000, 0.0000000000000000, -0.0274851900000000 ] - [ 0.0061210500000000, 0.0000000000000000, -0.0129381600000000 ] - [ 0.0069249800000000, -0.0012565300000000, -0.0128546900000000 ] - [ 0.0060700600000000, -0.0001349000000000, -0.0129389700000000 ] - [ 0.0069249800000000, 0.0012565300000000, -0.0128546900000000 ] - [ 0.0060700600000000, 0.0001349000000000, -0.0129389700000000 ] - [ -0.0064536100000000, 0.0000589300000000, -0.0137699900000000 ] - [ -0.0063254600000000, -0.0002346600000000, -0.0137461000000000 ] - [ -0.0064536100000000, -0.0000589300000000, -0.0137699900000000 ] - [ -0.0063254600000000, 0.0002346600000000, -0.0137461000000000 ] - [ -0.0065369800000000, 0.0000000000000000, -0.0136082100000000 ] - [ -0.0062003800000000, 0.0000000000000000, -0.0137516900000000 ] - [ 0.0028418300000000, 0.0000000000000000, 0.0064354400000000 ] - [ 0.0071797300000000, 0.0000000000000000, 0.0133275100000000 ] - [ 0.0044341100000000, -0.0020129700000000, 0.0127653400000000 ] - [ 0.0067163800000000, -0.0002466900000000, 0.0133913800000000 ] - [ 0.0044341100000000, 0.0020129700000000, 0.0127653400000000 ] - [ 0.0067163800000000, 0.0002466900000000, 0.0133913800000000 ] - [ -0.0142891900000000, 0.0000000000000000, 0.0868279300000000 ] - [ 0.0001338500000000, 0.0000000000000000, 0.0011088300000000 ] - [ -0.0005187400000000, 0.0002234100000000, 0.0028073000000000 ] - [ 0.0000915600000000, -0.0000890000000000, 0.0012535200000000 ] - [ -0.0005187400000000, -0.0002234100000000, 0.0028073000000000 ] - [ 0.0000915600000000, 0.0000890000000000, 0.0012535200000000 ] - [ -0.0041499800000000, -0.0066638800000000, -0.0045264900000000 ] - [ 0.0000767200000000, -0.0001864200000000, -0.0005445400000000 ] - [ -0.0041499800000000, 0.0066638800000000, -0.0045264900000000 ] - [ 0.0000767200000000, 0.0001864200000000, -0.0005445400000000 ] - [ -0.0001180800000000, 0.0000000000000000, -0.0005660500000000 ] - [ 0.0002628300000000, 0.0000000000000000, -0.0005621900000000 ] - [ 0.0006292900000000, 0.0000000000000000, -0.0023694600000000 ] - [ -0.0010647800000000, 0.0000000000000000, -0.0023728600000000 ] - [ 0.0001672500000000, -0.0002758200000000, -0.0011617400000000 ] - [ -0.0001283100000000, -0.0000582100000000, -0.0011624700000000 ] - [ 0.0001672500000000, 0.0002758200000000, -0.0011617400000000 ] - [ -0.0001283100000000, 0.0000582100000000, -0.0011624700000000 ] - [ -0.0002127700000000, 0.0000834700000000, -0.0000190500000000 ] - [ -0.0001060900000000, 0.0002585500000000, 0.0004274400000000 ] - [ -0.0002127700000000, -0.0000834700000000, -0.0000190500000000 ] - [ -0.0001060900000000, -0.0002585500000000, 0.0004274400000000 ] - [ -0.0002458300000000, 0.0000000000000000, 0.0001526200000000 ] - [ -0.0001316700000000, 0.0000000000000000, 0.0004223000000000 ] - [ -0.0025992700000000, 0.0001735800000000, 0.0032917700000000 ] - [ -0.0028499800000000, 0.0001363200000000, 0.0044793800000000 ] - [ -0.0025992700000000, -0.0001735800000000, 0.0032917700000000 ] - [ -0.0028499800000000, -0.0001363200000000, 0.0044793800000000 ] - [ -0.0029086500000000, 0.0000000000000000, 0.0041161800000000 ] - [ -0.0028715600000000, 0.0000000000000000, 0.0044588900000000 ] - [ 0.0027577000000000, 0.0000000000000000, -0.0056794600000000 ] - [ 0.0026409400000000, 0.0000000000000000, -0.0053052000000000 ] - [ 0.0027307800000000, -0.0000217500000000, -0.0053760500000000 ] - [ 0.0028104400000000, -0.0000646300000000, -0.0050776600000000 ] - [ 0.0027307800000000, 0.0000217500000000, -0.0053760500000000 ] - [ 0.0028104400000000, 0.0000646300000000, -0.0050776600000000 ] - [ -0.0028702700000000, -0.0001283800000000, -0.0035737300000000 ] - [ -0.0038423600000000, 0.0002584600000000, -0.0023973500000000 ] - [ -0.0028702700000000, 0.0001283800000000, -0.0035737300000000 ] - [ -0.0038423600000000, -0.0002584600000000, -0.0023973500000000 ] - [ -0.0029378900000000, 0.0000000000000000, -0.0039391100000000 ] - [ -0.0029588000000000, 0.0000000000000000, -0.0038065400000000 ] - [ 0.0079226500000000, 0.0000000000000000, 0.0018576300000000 ] - [ 0.0026979700000000, 0.0000000000000000, 0.0047261200000000 ] - [ 0.0056811600000000, 0.0022626100000000, 0.0035166400000000 ] - [ 0.0020208600000000, 0.0002634500000000, 0.0047240400000000 ] - [ 0.0056811600000000, -0.0022626100000000, 0.0035166400000000 ] - [ 0.0020208600000000, -0.0002634500000000, 0.0047240400000000 ] - [ 0.0074435300000000, -0.0090387300000000, -0.0188340500000000 ] - [ 0.0038461300000000, -0.0001432800000000, -0.0070685700000000 ] - [ 0.0074435300000000, 0.0090387300000000, -0.0188340500000000 ] - [ 0.0038461300000000, 0.0001432800000000, -0.0070685700000000 ] - [ 0.0046066700000000, 0.0000000000000000, -0.0073571000000000 ] - [ 0.0039424200000000, 0.0000000000000000, -0.0072234300000000 ] - [ -0.0069304000000000, 0.0000000000000000, -0.0000138100000000 ] - [ -0.0041073600000000, 0.0000000000000000, 0.0049445900000000 ] - [ -0.0034739300000000, -0.0005678700000000, 0.0045254500000000 ] - [ -0.0040776000000000, 0.0000715300000000, 0.0054384400000000 ] - [ -0.0034739300000000, 0.0005678700000000, 0.0045254500000000 ] - [ -0.0040776000000000, -0.0000715300000000, 0.0054384400000000 ] - [ 0.0039334400000000, -0.0003905600000000, 0.0077314200000000 ] - [ 0.0041943600000000, -0.0003906100000000, 0.0075264300000000 ] - [ 0.0039334400000000, 0.0003905600000000, 0.0077314200000000 ] - [ 0.0041943600000000, 0.0003906100000000, 0.0075264300000000 ] - [ 0.0040001100000000, 0.0000000000000000, 0.0072492200000000 ] - [ 0.0039617800000000, 0.0000000000000000, 0.0072116000000000 ] - [ -0.0042726800000000, 0.0000000000000000, -0.0043573600000000 ] - [ -0.0042599200000000, 0.0000000000000000, -0.0061171700000000 ] - [ -0.0035565900000000, 0.0002721900000000, -0.0055355900000000 ] - [ -0.0039341000000000, 0.0001076800000000, -0.0062659100000000 ] - [ -0.0035565900000000, -0.0002721900000000, -0.0055355900000000 ] - [ -0.0039341000000000, -0.0001076800000000, -0.0062659100000000 ] - [ 0.0075703800000000, 0.0000000000000000, -0.0034244300000000 ] - [ 0.0075424000000000, 0.0000000000000000, -0.0046612100000000 ] - [ 0.0075071900000000, -0.0002975300000000, -0.0040807400000000 ] - [ 0.0075979100000000, 0.0000741800000000, -0.0045466200000000 ] - [ 0.0075071900000000, 0.0002975300000000, -0.0040807400000000 ] - [ 0.0075979100000000, -0.0000741800000000, -0.0045466200000000 ] - [ -0.0092833300000000, -0.0025453800000000, 0.0057452100000000 ] - [ -0.0061395600000000, -0.0007310400000000, 0.0046568300000000 ] - [ -0.0092833300000000, 0.0025453800000000, 0.0057452100000000 ] - [ -0.0061395600000000, 0.0007310400000000, 0.0046568300000000 ] - [ -0.0078827900000000, 0.0000000000000000, 0.0052131600000000 ] - [ -0.0066803300000000, 0.0000000000000000, 0.0047404000000000 ] - [ 0.0081241300000000, 0.0000000000000000, 0.0064037200000000 ] - [ 0.0062053600000000, 0.0000000000000000, 0.0060078300000000 ] - [ 0.0074680000000000, -0.0006837100000000, 0.0063222500000000 ] - [ 0.0068203500000000, 0.0001168700000000, 0.0056047700000000 ] - [ 0.0074680000000000, 0.0006837100000000, 0.0063222500000000 ] - [ 0.0068203500000000, -0.0001168700000000, 0.0056047700000000 ] - [ -0.0051793900000000, 0.0035421000000000, -0.0177808400000000 ] - [ -0.0075722100000000, -0.0002264700000000, -0.0055820200000000 ] - [ -0.0051793900000000, -0.0035421000000000, -0.0177808400000000 ] - [ -0.0075722100000000, 0.0002264700000000, -0.0055820200000000 ] - [ -0.0076146000000000, 0.0000000000000000, -0.0061472900000000 ] - [ -0.0074015300000000, 0.0000000000000000, -0.0055141900000000 ]- atom: 49 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0067936900000000, 0.0000000000000000, 0.0136422700000000 ] - [ -0.0056275700000000, 0.0000000000000000, 0.0131956600000000 ] - [ -0.0068355100000000, -0.0001692400000000, 0.0134634200000000 ] - [ -0.0057326600000000, -0.0000100300000000, 0.0130924900000000 ] - [ -0.0068355100000000, 0.0001692400000000, 0.0134634200000000 ] - [ -0.0057326600000000, 0.0000100300000000, 0.0130924900000000 ] - [ 0.0049739800000000, -0.0030965200000000, -0.0101493800000000 ] - [ 0.0069072000000000, -0.0000345000000000, -0.0134532900000000 ] - [ 0.0055774600000000, 0.0000000000000000, -0.0131273300000000 ] - [ 0.0067609100000000, 0.0000000000000000, -0.0135054700000000 ] - [ 0.0049739800000000, 0.0030965200000000, -0.0101493800000000 ] - [ 0.0069072000000000, 0.0000345000000000, -0.0134532900000000 ] - [ -0.0057524300000000, 0.0000000000000000, -0.0161145000000000 ] - [ -0.0048715800000000, 0.0000000000000000, -0.0120561200000000 ] - [ -0.0064421400000000, -0.0000397200000000, -0.0133680100000000 ] - [ -0.0055563100000000, -0.0000368500000000, -0.0128118000000000 ] - [ -0.0064421400000000, 0.0000397200000000, -0.0133680100000000 ] - [ -0.0055563100000000, 0.0000368500000000, -0.0128118000000000 ] - [ 0.0093692500000000, 0.0047109400000000, 0.0108285900000000 ] - [ 0.0070576100000000, -0.0007184900000000, 0.0133330600000000 ] - [ 0.0059543100000000, 0.0000000000000000, 0.0131368100000000 ] - [ 0.0066806300000000, 0.0000000000000000, 0.0133244100000000 ] - [ 0.0093692500000000, -0.0047109400000000, 0.0108285900000000 ] - [ 0.0070576100000000, 0.0007184900000000, 0.0133330600000000 ] - [ -0.0004899000000000, 0.0004681200000000, 0.0004770900000000 ] - [ 0.0004205000000000, -0.0000357400000000, 0.0007255900000000 ] - [ -0.0001381100000000, 0.0000000000000000, 0.0007730300000000 ] - [ 0.0003851500000000, 0.0000000000000000, 0.0007377600000000 ] - [ -0.0004899000000000, -0.0004681200000000, 0.0004770900000000 ] - [ 0.0004205000000000, 0.0000357400000000, 0.0007255900000000 ] - [ -0.0005256200000000, 0.0000000000000000, -0.0006221100000000 ] - [ 0.0003205200000000, 0.0000000000000000, -0.0005021500000000 ] - [ -0.0004047900000000, -0.0000667400000000, -0.0006055600000000 ] - [ 0.0002153900000000, 0.0000188500000000, -0.0006845100000000 ] - [ -0.0004047900000000, 0.0000667400000000, -0.0006055600000000 ] - [ 0.0002153900000000, -0.0000188500000000, -0.0006845100000000 ] - [ 0.0070612400000000, -0.0068495600000000, -0.0017149500000000 ] - [ 0.0012767600000000, 0.0001331400000000, -0.0007531600000000 ] - [ -0.0002687100000000, 0.0000000000000000, -0.0008223200000000 ] - [ 0.0003483600000000, 0.0000000000000000, -0.0008026900000000 ] - [ 0.0070612400000000, 0.0068495600000000, -0.0017149500000000 ] - [ 0.0012767600000000, -0.0001331400000000, -0.0007531600000000 ] - [ 0.0029905300000000, 0.0000000000000000, 0.0057962300000000 ] - [ 0.0009261300000000, 0.0000000000000000, 0.0005560900000000 ] - [ 0.0008881500000000, 0.0033002800000000, 0.0035544300000000 ] - [ 0.0002337600000000, -0.0004376100000000, -0.0000990400000000 ] - [ 0.0008881500000000, -0.0033002800000000, 0.0035544300000000 ] - [ 0.0002337600000000, 0.0004376100000000, -0.0000990400000000 ] - [ -0.0713603200000000, 0.0000000000000000, -0.0030705900000000 ] - [ -0.0017616000000000, 0.0000000000000000, 0.0047239700000000 ] - [ -0.0047146800000000, 0.0003689300000000, 0.0040959800000000 ] - [ -0.0020320100000000, -0.0001430900000000, 0.0045581300000000 ] - [ -0.0047146800000000, -0.0003689300000000, 0.0040959800000000 ] - [ -0.0020320100000000, 0.0001430900000000, 0.0045581300000000 ] - [ 0.0002459000000000, -0.0007794500000000, -0.0052307800000000 ] - [ 0.0037121500000000, 0.0000236400000000, -0.0046798500000000 ] - [ 0.0019349100000000, 0.0000000000000000, -0.0047541600000000 ] - [ 0.0034708900000000, 0.0000000000000000, -0.0045555900000000 ] - [ 0.0002459000000000, 0.0007794500000000, -0.0052307800000000 ] - [ 0.0037121500000000, -0.0000236400000000, -0.0046798500000000 ] - [ -0.0026267800000000, 0.0000000000000000, -0.0027829900000000 ] - [ -0.0026326700000000, 0.0000000000000000, -0.0050694300000000 ] - [ -0.0026117300000000, -0.0001430600000000, -0.0042366100000000 ] - [ -0.0026144200000000, 0.0002496400000000, -0.0052324100000000 ] - [ -0.0026117300000000, 0.0001430600000000, -0.0042366100000000 ] - [ -0.0026144200000000, -0.0002496400000000, -0.0052324100000000 ] - [ 0.0027468500000000, -0.0000147800000000, 0.0046937900000000 ] - [ 0.0031019400000000, -0.0001892700000000, 0.0046189700000000 ] - [ 0.0027107100000000, 0.0000000000000000, 0.0045842300000000 ] - [ 0.0029168200000000, 0.0000000000000000, 0.0045835300000000 ] - [ 0.0027468500000000, 0.0000147800000000, 0.0046937900000000 ] - [ 0.0031019400000000, 0.0001892700000000, 0.0046189700000000 ] - [ 0.0042521900000000, 0.0000000000000000, -0.0066008200000000 ] - [ 0.0030164800000000, 0.0000000000000000, -0.0068582200000000 ] - [ 0.0042471800000000, 0.0000138100000000, -0.0064742500000000 ] - [ 0.0034048000000000, 0.0001055900000000, -0.0066777100000000 ] - [ 0.0042471800000000, -0.0000138100000000, -0.0064742500000000 ] - [ 0.0034048000000000, -0.0001055900000000, -0.0066777100000000 ] - [ -0.0033140100000000, 0.0002700700000000, 0.0057380300000000 ] - [ -0.0042501200000000, -0.0000042000000000, 0.0066662300000000 ] - [ -0.0034791800000000, 0.0000000000000000, 0.0062544400000000 ] - [ -0.0043346400000000, 0.0000000000000000, 0.0067198200000000 ] - [ -0.0033140100000000, -0.0002700700000000, 0.0057380300000000 ] - [ -0.0042501200000000, 0.0000042000000000, 0.0066662300000000 ] - [ 0.0095221100000000, 0.0000000000000000, 0.0067051500000000 ] - [ 0.0018933400000000, 0.0000000000000000, 0.0065849400000000 ] - [ 0.0053626200000000, 0.0011341000000000, 0.0075925500000000 ] - [ 0.0026497200000000, -0.0002254300000000, 0.0064834400000000 ] - [ 0.0053626200000000, -0.0011341000000000, 0.0075925500000000 ] - [ 0.0026497200000000, 0.0002254300000000, 0.0064834400000000 ] - [ 0.0124875800000000, 0.0095484200000000, -0.0025670000000000 ] - [ -0.0058562000000000, -0.0002367800000000, -0.0062607500000000 ] - [ -0.0027404400000000, 0.0000000000000000, -0.0057485400000000 ] - [ -0.0044999300000000, 0.0000000000000000, -0.0065968100000000 ] - [ 0.0124875800000000, -0.0095484200000000, -0.0025670000000000 ] - [ -0.0058562000000000, 0.0002367800000000, -0.0062607500000000 ] - [ 0.0083627300000000, -0.0007682000000000, -0.0065081300000000 ] - [ 0.0068214800000000, 0.0003084100000000, -0.0046534000000000 ] - [ 0.0084241400000000, 0.0000000000000000, -0.0061584900000000 ] - [ 0.0071754200000000, 0.0000000000000000, -0.0045476100000000 ] - [ 0.0083627300000000, 0.0007682000000000, -0.0065081300000000 ] - [ 0.0068214800000000, -0.0003084100000000, -0.0046534000000000 ] - [ -0.0056337600000000, 0.0000000000000000, 0.0021256200000000 ] - [ -0.0091306400000000, 0.0000000000000000, 0.0055575200000000 ] - [ -0.0068773000000000, 0.0018518800000000, 0.0041443100000000 ] - [ -0.0086537900000000, -0.0008411500000000, 0.0051329300000000 ] - [ -0.0068773000000000, -0.0018518800000000, 0.0041443100000000 ] - [ -0.0086537900000000, 0.0008411500000000, 0.0051329300000000 ] - [ 0.0080625700000000, 0.0004102900000000, 0.0053365500000000 ] - [ 0.0066214100000000, -0.0002653100000000, 0.0047563800000000 ] - [ 0.0077767600000000, 0.0000000000000000, 0.0051123000000000 ] - [ 0.0068101200000000, 0.0000000000000000, 0.0049183300000000 ] - [ 0.0080625700000000, -0.0004102900000000, 0.0053365500000000 ] - [ 0.0066214100000000, 0.0002653100000000, 0.0047563800000000 ] - [ -0.0018485800000000, 0.0000000000000000, -0.0059543300000000 ] - [ -0.0084987900000000, 0.0000000000000000, -0.0053057000000000 ] - [ -0.0053171000000000, -0.0002293500000000, -0.0045147200000000 ] - [ -0.0081895200000000, 0.0002755700000000, -0.0053547300000000 ] - [ -0.0053171000000000, 0.0002293500000000, -0.0045147200000000 ] - [ -0.0081895200000000, -0.0002755700000000, -0.0053547300000000 ]- atom: 49 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0057450500000000, 0.0000000000000000, 0.0129124900000000 ] - [ -0.0069084000000000, 0.0000000000000000, 0.0133570900000000 ] - [ -0.0056933900000000, 0.0001819000000000, 0.0130937800000000 ] - [ -0.0067944300000000, 0.0000244000000000, 0.0134691000000000 ] - [ -0.0056933900000000, -0.0001819000000000, 0.0130937800000000 ] - [ -0.0067944300000000, -0.0000244000000000, 0.0134691000000000 ] - [ 0.0075739200000000, 0.0030645000000000, -0.0163938900000000 ] - [ 0.0056166500000000, 0.0000193300000000, -0.0131057300000000 ] - [ 0.0069606400000000, 0.0000000000000000, -0.0134262200000000 ] - [ 0.0057754700000000, 0.0000000000000000, -0.0130468000000000 ] - [ 0.0075739200000000, -0.0030645000000000, -0.0163938900000000 ] - [ 0.0056166500000000, -0.0000193300000000, -0.0131057300000000 ] - [ -0.0067851500000000, 0.0000000000000000, -0.0104161700000000 ] - [ -0.0076634700000000, 0.0000000000000000, -0.0144970900000000 ] - [ -0.0060821800000000, 0.0000532200000000, -0.0131909100000000 ] - [ -0.0069695600000000, 0.0000525600000000, -0.0137463500000000 ] - [ -0.0060821800000000, -0.0000532200000000, -0.0131909100000000 ] - [ -0.0069695600000000, -0.0000525600000000, -0.0137463500000000 ] - [ 0.0031653700000000, -0.0046890300000000, 0.0157036500000000 ] - [ 0.0054652100000000, 0.0007134700000000, 0.0132291400000000 ] - [ 0.0065824300000000, 0.0000000000000000, 0.0134165800000000 ] - [ 0.0058557400000000, 0.0000000000000000, 0.0132278500000000 ] - [ 0.0031653700000000, 0.0046890300000000, 0.0157036500000000 ] - [ 0.0054652100000000, -0.0007134700000000, 0.0132291400000000 ] - [ 0.0006891800000000, -0.0004790500000000, 0.0010167100000000 ] - [ -0.0002230000000000, 0.0000292900000000, 0.0007627900000000 ] - [ 0.0003407900000000, 0.0000000000000000, 0.0007071600000000 ] - [ -0.0001825300000000, 0.0000000000000000, 0.0007417000000000 ] - [ 0.0006891800000000, 0.0004790500000000, 0.0010167100000000 ] - [ -0.0002230000000000, -0.0000292900000000, 0.0007627900000000 ] - [ 0.0003256600000000, 0.0000000000000000, -0.0008576900000000 ] - [ -0.0005232800000000, 0.0000000000000000, -0.0009733200000000 ] - [ 0.0002077000000000, 0.0000737300000000, -0.0008825600000000 ] - [ -0.0004137000000000, -0.0000109100000000, -0.0008023400000000 ] - [ 0.0002077000000000, -0.0000737300000000, -0.0008825600000000 ] - [ -0.0004137000000000, 0.0000109100000000, -0.0008023400000000 ] - [ -0.0069336300000000, 0.0069139600000000, 0.0002268100000000 ] - [ -0.0010858600000000, -0.0001374300000000, -0.0007370800000000 ] - [ 0.0004728600000000, 0.0000000000000000, -0.0006581100000000 ] - [ -0.0001471400000000, 0.0000000000000000, -0.0006766200000000 ] - [ -0.0069336300000000, -0.0069139600000000, 0.0002268100000000 ] - [ -0.0010858600000000, 0.0001374300000000, -0.0007370800000000 ] - [ -0.0031893100000000, 0.0000000000000000, -0.0042653100000000 ] - [ -0.0011226300000000, 0.0000000000000000, 0.0009227800000000 ] - [ -0.0010753900000000, -0.0032886700000000, -0.0020588400000000 ] - [ -0.0004318600000000, 0.0004441700000000, 0.0015925700000000 ] - [ -0.0010753900000000, 0.0032886700000000, -0.0020588400000000 ] - [ -0.0004318600000000, -0.0004441700000000, 0.0015925700000000 ] - [ 0.0657790700000000, 0.0000000000000000, 0.0117595400000000 ] - [ -0.0039797000000000, 0.0000000000000000, 0.0044411700000000 ] - [ -0.0010339100000000, -0.0003687600000000, 0.0050595300000000 ] - [ -0.0037164100000000, 0.0001508200000000, 0.0045975500000000 ] - [ -0.0010339100000000, 0.0003687600000000, 0.0050595300000000 ] - [ -0.0037164100000000, -0.0001508200000000, 0.0045975500000000 ] - [ 0.0055120500000000, 0.0007613500000000, -0.0039486100000000 ] - [ 0.0020333500000000, -0.0000320800000000, -0.0044745900000000 ] - [ 0.0038046100000000, 0.0000000000000000, -0.0044125200000000 ] - [ 0.0022685700000000, 0.0000000000000000, -0.0046106900000000 ] - [ 0.0055120500000000, -0.0007613500000000, -0.0039486100000000 ] - [ 0.0020333500000000, 0.0000320800000000, -0.0044745900000000 ] - [ -0.0031120900000000, 0.0000000000000000, -0.0063992500000000 ] - [ -0.0031180700000000, 0.0000000000000000, -0.0040924000000000 ] - [ -0.0031296200000000, 0.0001511200000000, -0.0049166000000000 ] - [ -0.0031323500000000, -0.0002409500000000, -0.0039250900000000 ] - [ -0.0031296200000000, -0.0001511200000000, -0.0049166000000000 ] - [ -0.0031323500000000, 0.0002409500000000, -0.0039250900000000 ] - [ 0.0029978200000000, 0.0000058300000000, 0.0044625200000000 ] - [ 0.0026440100000000, 0.0001825900000000, 0.0045371100000000 ] - [ 0.0030273600000000, 0.0000000000000000, 0.0045818400000000 ] - [ 0.0028234700000000, 0.0000000000000000, 0.0045840700000000 ] - [ 0.0029978200000000, -0.0000058300000000, 0.0044625200000000 ] - [ 0.0026440100000000, -0.0001825900000000, 0.0045371100000000 ] - [ 0.0033869600000000, 0.0000000000000000, -0.0064950900000000 ] - [ 0.0046246000000000, 0.0000000000000000, -0.0062337300000000 ] - [ 0.0033952000000000, -0.0000127700000000, -0.0066203500000000 ] - [ 0.0042344400000000, -0.0001070900000000, -0.0064175400000000 ] - [ 0.0033952000000000, 0.0000127700000000, -0.0066203500000000 ] - [ 0.0042344400000000, 0.0001070900000000, -0.0064175400000000 ] - [ -0.0043292800000000, -0.0002739500000000, 0.0073485400000000 ] - [ -0.0033868400000000, 0.0000079800000000, 0.0064269400000000 ] - [ -0.0041588700000000, 0.0000000000000000, 0.0068385100000000 ] - [ -0.0033045800000000, 0.0000000000000000, 0.0063733600000000 ] - [ -0.0043292800000000, 0.0002739500000000, 0.0073485400000000 ] - [ -0.0033868400000000, -0.0000079800000000, 0.0064269400000000 ] - [ -0.0020877000000000, 0.0000000000000000, 0.0066838800000000 ] - [ 0.0057500300000000, 0.0000000000000000, 0.0065097100000000 ] - [ 0.0022673000000000, -0.0011320900000000, 0.0054986600000000 ] - [ 0.0049933900000000, 0.0002259300000000, 0.0066121800000000 ] - [ 0.0022673000000000, 0.0011320900000000, 0.0054986600000000 ] - [ 0.0049933900000000, -0.0002259300000000, 0.0066121800000000 ] - [ -0.0198611600000000, -0.0090699500000000, -0.0102776800000000 ] - [ -0.0017853500000000, 0.0002425800000000, -0.0068366800000000 ] - [ -0.0048950800000000, 0.0000000000000000, -0.0073423800000000 ] - [ -0.0031381400000000, 0.0000000000000000, -0.0064975800000000 ] - [ -0.0198611600000000, 0.0090699500000000, -0.0102776800000000 ] - [ -0.0017853500000000, -0.0002425800000000, -0.0068366800000000 ] - [ 0.0065407000000000, 0.0007600900000000, -0.0036675300000000 ] - [ 0.0080773900000000, -0.0003109400000000, -0.0055190000000000 ] - [ 0.0064797600000000, 0.0000000000000000, -0.0040120300000000 ] - [ 0.0077242800000000, 0.0000000000000000, -0.0056283600000000 ] - [ 0.0065407000000000, -0.0007600900000000, -0.0036675300000000 ] - [ 0.0080773900000000, 0.0003109400000000, -0.0055190000000000 ] - [ -0.0097297200000000, 0.0000000000000000, 0.0078243100000000 ] - [ -0.0057684200000000, 0.0000000000000000, 0.0046226700000000 ] - [ -0.0080336100000000, -0.0018442400000000, 0.0060379500000000 ] - [ -0.0062416800000000, 0.0008483500000000, 0.0050359200000000 ] - [ -0.0080336100000000, 0.0018442400000000, 0.0060379500000000 ] - [ -0.0062416800000000, -0.0008483500000000, 0.0050359200000000 ] - [ 0.0068310500000000, -0.0004168500000000, 0.0048398000000000 ] - [ 0.0082757500000000, 0.0002622400000000, 0.0054126600000000 ] - [ 0.0071210400000000, 0.0000000000000000, 0.0050600200000000 ] - [ 0.0080890700000000, 0.0000000000000000, 0.0052536400000000 ] - [ 0.0068310500000000, 0.0004168500000000, 0.0048398000000000 ] - [ 0.0082757500000000, -0.0002622400000000, 0.0054126600000000 ] - [ -0.0130139900000000, 0.0000000000000000, -0.0043484500000000 ] - [ -0.0063924200000000, 0.0000000000000000, -0.0048627600000000 ] - [ -0.0095749700000000, 0.0002372100000000, -0.0056617200000000 ] - [ -0.0067056100000000, -0.0002743900000000, -0.0048137600000000 ] - [ -0.0095749700000000, -0.0002372100000000, -0.0056617200000000 ] - [ -0.0067056100000000, 0.0002743900000000, -0.0048137600000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0062717300000000, -0.0002887900000000, 0.0132793400000000 ] - [ -0.0062663200000000, -0.0002322900000000, 0.0132763700000000 ] - [ -0.0061388700000000, 0.0004424100000000, 0.0134925700000000 ] - [ -0.0062257400000000, 0.0001439300000000, 0.0132702700000000 ] - [ -0.0063924500000000, 0.0004283800000000, 0.0130694000000000 ] - [ -0.0062970100000000, 0.0001290400000000, 0.0132889100000000 ] - [ 0.0047798400000000, 0.0020603500000000, -0.0170128500000000 ] - [ 0.0065473700000000, -0.0001376600000000, -0.0133603500000000 ] - [ 0.0062673500000000, 0.0006755500000000, -0.0132763700000000 ] - [ 0.0062707100000000, 0.0003914500000000, -0.0132775700000000 ] - [ 0.0077390100000000, 0.0020872000000000, -0.0095584300000000 ] - [ 0.0059844500000000, -0.0001235500000000, -0.0132015200000000 ] - [ -0.0062679900000000, -0.0002853000000000, -0.0132848500000000 ] - [ -0.0062590500000000, -0.0001934900000000, -0.0132698600000000 ] - [ -0.0064147600000000, 0.0002473700000000, -0.0131456700000000 ] - [ -0.0061263600000000, 0.0000241000000000, -0.0130448900000000 ] - [ -0.0061129900000000, 0.0002334100000000, -0.0134138600000000 ] - [ -0.0063966500000000, 0.0000074700000000, -0.0135121800000000 ] - [ 0.0095528800000000, 0.0016736100000000, 0.0110152700000000 ] - [ 0.0061774100000000, -0.0003401300000000, 0.0131531000000000 ] - [ 0.0062682700000000, 0.0006622600000000, 0.0132750200000000 ] - [ 0.0062695500000000, 0.0004025000000000, 0.0132762300000000 ] - [ 0.0029839700000000, 0.0016851900000000, 0.0155217200000000 ] - [ 0.0063571000000000, -0.0003212800000000, 0.0134074400000000 ] - [ 0.0000672900000000, -0.0003230700000000, 0.0005722700000000 ] - [ 0.0001250200000000, -0.0000331300000000, 0.0006034400000000 ] - [ 0.0001003400000000, 0.0003999500000000, 0.0007402200000000 ] - [ 0.0001019800000000, 0.0001178700000000, 0.0007390700000000 ] - [ 0.0001268500000000, -0.0003115000000000, 0.0009251100000000 ] - [ 0.0000753500000000, -0.0000262000000000, 0.0008838100000000 ] - [ -0.0001027500000000, -0.0003297900000000, -0.0007378900000000 ] - [ -0.0000999600000000, -0.0001708000000000, -0.0007366000000000 ] - [ -0.0001245700000000, 0.0001172600000000, -0.0007252000000000 ] - [ -0.0000688600000000, 0.0000578200000000, -0.0006829600000000 ] - [ -0.0000748300000000, 0.0001116400000000, -0.0007614100000000 ] - [ -0.0001274400000000, 0.0000501400000000, -0.0008041000000000 ] - [ -0.0047836100000000, 0.0019118100000000, -0.0004887800000000 ] - [ 0.0019401600000000, -0.0005510200000000, -0.0008813800000000 ] - [ 0.0000995300000000, 0.0006602900000000, -0.0007416300000000 ] - [ 0.0001028400000000, 0.0005024200000000, -0.0007424000000000 ] - [ 0.0049769500000000, 0.0019371100000000, -0.0010039000000000 ] - [ -0.0017259100000000, -0.0005432400000000, -0.0006167300000000 ] - [ -0.0000900300000000, -0.0021639700000000, 0.0007677200000000 ] - [ -0.0000969500000000, -0.0001994200000000, 0.0007383000000000 ] - [ 0.0009083000000000, 0.0038931000000000, 0.0030091200000000 ] - [ -0.0002839800000000, 0.0002765100000000, 0.0010091900000000 ] - [ -0.0010999600000000, 0.0038768500000000, -0.0015096500000000 ] - [ 0.0000883700000000, 0.0002733100000000, 0.0004745600000000 ] - [ -0.0034512400000000, -0.0611242300000000, 0.0042603100000000 ] - [ -0.0028655000000000, -0.0006587700000000, 0.0045825700000000 ] - [ -0.0032433300000000, 0.0040258000000000, 0.0043836800000000 ] - [ -0.0027201200000000, 0.0002594900000000, 0.0045039200000000 ] - [ -0.0025116200000000, 0.0039503400000000, 0.0047716500000000 ] - [ -0.0030198400000000, 0.0002514400000000, 0.0046508300000000 ] - [ 0.0020984600000000, 0.0002682000000000, -0.0013861100000000 ] - [ 0.0029068700000000, -0.0001283900000000, -0.0043932300000000 ] - [ 0.0028656700000000, 0.0004231800000000, -0.0045829100000000 ] - [ 0.0028717000000000, 0.0002356700000000, -0.0045830900000000 ] - [ 0.0036334500000000, 0.0002827300000000, -0.0077679800000000 ] - [ 0.0028447200000000, -0.0001208900000000, -0.0047632300000000 ] - [ -0.0028671100000000, -0.0003353400000000, -0.0045777000000000 ] - [ -0.0028739200000000, -0.0003354700000000, -0.0045830700000000 ] - [ -0.0031132300000000, 0.0002675900000000, -0.0047275000000000 ] - [ -0.0027224700000000, 0.0002687900000000, -0.0049245500000000 ] - [ -0.0026291000000000, 0.0002618200000000, -0.0044243800000000 ] - [ -0.0030233800000000, 0.0002608000000000, -0.0042330000000000 ] - [ 0.0028633300000000, -0.0000356300000000, 0.0046014900000000 ] - [ 0.0026910400000000, -0.0000586600000000, 0.0045350900000000 ] - [ 0.0028685700000000, 0.0001713900000000, 0.0045844100000000 ] - [ 0.0028700000000000, 0.0001305100000000, 0.0045839600000000 ] - [ 0.0028785300000000, -0.0000268400000000, 0.0045581500000000 ] - [ 0.0030569900000000, -0.0000505900000000, 0.0046217000000000 ] - [ 0.0038212200000000, 0.0001936500000000, -0.0065496300000000 ] - [ 0.0038161500000000, 0.0002535500000000, -0.0065480300000000 ] - [ 0.0038215100000000, -0.0001547000000000, -0.0064595800000000 ] - [ 0.0038729800000000, -0.0001281800000000, -0.0064675500000000 ] - [ 0.0038210800000000, -0.0001561900000000, -0.0066380500000000 ] - [ 0.0037627700000000, -0.0001276700000000, -0.0066277200000000 ] - [ -0.0035505000000000, 0.0002568300000000, 0.0071867300000000 ] - [ -0.0038855800000000, 0.0001449700000000, 0.0066825600000000 ] - [ -0.0038180000000000, -0.0003053800000000, 0.0065455500000000 ] - [ -0.0038202200000000, -0.0003421400000000, 0.0065466400000000 ] - [ -0.0040892800000000, 0.0002546000000000, 0.0058941500000000 ] - [ -0.0037525300000000, 0.0001425400000000, 0.0064109200000000 ] - [ 0.0038277900000000, 0.0038216200000000, 0.0065616900000000 ] - [ 0.0038115900000000, 0.0009605500000000, 0.0065479300000000 ] - [ 0.0044720800000000, -0.0008353500000000, 0.0059243800000000 ] - [ 0.0031587900000000, -0.0005340700000000, 0.0063119400000000 ] - [ 0.0031793300000000, -0.0008503600000000, 0.0071758000000000 ] - [ 0.0044737300000000, -0.0005299000000000, 0.0067798100000000 ] - [ 0.0080443800000000, 0.0154003200000000, -0.0006710200000000 ] - [ -0.0031789600000000, 0.0004784000000000, -0.0067144800000000 ] - [ -0.0038243100000000, -0.0037362300000000, -0.0065459500000000 ] - [ -0.0038220300000000, -0.0004088700000000, -0.0065471600000000 ] - [ -0.0151394900000000, 0.0150225200000000, -0.0120866100000000 ] - [ -0.0044791300000000, 0.0004772700000000, -0.0063770500000000 ] - [ 0.0069452900000000, 0.0004854900000000, -0.0055738800000000 ] - [ 0.0074784400000000, 0.0001966700000000, -0.0051328800000000 ] - [ 0.0074514100000000, -0.0013593200000000, -0.0050901900000000 ] - [ 0.0074495000000000, -0.0004605100000000, -0.0050852600000000 ] - [ 0.0079613600000000, 0.0005015200000000, -0.0046187100000000 ] - [ 0.0074156000000000, 0.0001974500000000, -0.0050360300000000 ] - [ -0.0074552400000000, 0.0036800700000000, 0.0050848100000000 ] - [ -0.0074544700000000, 0.0021461700000000, 0.0050928500000000 ] - [ -0.0067296000000000, -0.0010512700000000, 0.0054458300000000 ] - [ -0.0081111100000000, -0.0010586500000000, 0.0052399000000000 ] - [ -0.0081696100000000, -0.0010758100000000, 0.0047254900000000 ] - [ -0.0067915100000000, -0.0010600400000000, 0.0049383400000000 ] - [ 0.0077095500000000, 0.0002548000000000, 0.0043610100000000 ] - [ 0.0074030200000000, 0.0001706400000000, 0.0050036300000000 ] - [ 0.0074507500000000, -0.0004198300000000, 0.0050852900000000 ] - [ 0.0074473900000000, -0.0003157800000000, 0.0050849700000000 ] - [ 0.0071922900000000, 0.0002549400000000, 0.0058105400000000 ] - [ 0.0074873900000000, 0.0001782800000000, 0.0051623700000000 ] - [ -0.0074294700000000, 0.0044266600000000, -0.0050953400000000 ] - [ -0.0074531300000000, 0.0004401700000000, -0.0050861600000000 ] - [ -0.0075566100000000, -0.0010202900000000, -0.0042115900000000 ] - [ -0.0073805000000000, -0.0002291400000000, -0.0050035500000000 ] - [ -0.0073323300000000, -0.0010344200000000, -0.0059569500000000 ] - [ -0.0075223700000000, -0.0002342300000000, -0.0051682200000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0062820600000000, 0.0000000000000000, 0.0138453200000000 ] - [ -0.0063402600000000, 0.0000000000000000, 0.0136520000000000 ] - [ -0.0061786100000000, 0.0005701900000000, 0.0141487100000000 ] - [ -0.0062759100000000, 0.0001048700000000, 0.0135613900000000 ] - [ -0.0061786100000000, -0.0005701900000000, 0.0141487100000000 ] - [ -0.0062759100000000, -0.0001048700000000, 0.0135613900000000 ] - [ 0.0088411600000000, -0.0063670200000000, -0.0080311500000000 ] - [ 0.0059691700000000, -0.0000834100000000, -0.0133208600000000 ] - [ 0.0064529700000000, 0.0000000000000000, -0.0135227400000000 ] - [ 0.0061516100000000, 0.0000000000000000, -0.0131612300000000 ] - [ 0.0088411600000000, 0.0063670200000000, -0.0080311500000000 ] - [ 0.0059691700000000, 0.0000834100000000, -0.0133208600000000 ] - [ -0.0071297100000000, 0.0000000000000000, -0.0100313400000000 ] - [ -0.0051505600000000, 0.0000000000000000, -0.0121762300000000 ] - [ -0.0065684700000000, 0.0003243500000000, -0.0131732600000000 ] - [ -0.0058706500000000, 0.0000839200000000, -0.0129974200000000 ] - [ -0.0065684700000000, -0.0003243500000000, -0.0131732600000000 ] - [ -0.0058706500000000, -0.0000839200000000, -0.0129974200000000 ] - [ 0.0022369300000000, -0.0038576700000000, 0.0124243400000000 ] - [ 0.0065912500000000, -0.0006343500000000, 0.0127955900000000 ] - [ 0.0061055500000000, 0.0000000000000000, 0.0129182100000000 ] - [ 0.0064436000000000, 0.0000000000000000, 0.0130626700000000 ] - [ 0.0022369300000000, 0.0038576700000000, 0.0124243400000000 ] - [ 0.0065912500000000, 0.0006343500000000, 0.0127955900000000 ] - [ 0.0001735900000000, -0.0012029600000000, 0.0020265200000000 ] - [ 0.0000748300000000, 0.0000265200000000, 0.0008494100000000 ] - [ 0.0000512800000000, 0.0000000000000000, 0.0011960600000000 ] - [ 0.0001901000000000, 0.0000000000000000, 0.0008543200000000 ] - [ 0.0001735900000000, 0.0012029600000000, 0.0020265200000000 ] - [ 0.0000748300000000, -0.0000265200000000, 0.0008494100000000 ] - [ -0.0001305800000000, 0.0000000000000000, 0.0003652000000000 ] - [ -0.0001966500000000, 0.0000000000000000, -0.0000081200000000 ] - [ -0.0001506400000000, -0.0001496000000000, 0.0000458700000000 ] - [ -0.0001697600000000, 0.0000021600000000, -0.0002509800000000 ] - [ -0.0001506400000000, 0.0001496000000000, 0.0000458700000000 ] - [ -0.0001697600000000, -0.0000021600000000, -0.0002509800000000 ] - [ -0.0015675500000000, 0.0011620300000000, -0.0029308200000000 ] - [ 0.0007663300000000, 0.0000054800000000, -0.0017579800000000 ] - [ -0.0001147900000000, 0.0000000000000000, -0.0015041000000000 ] - [ 0.0001118300000000, 0.0000000000000000, -0.0013726100000000 ] - [ -0.0015675500000000, -0.0011620300000000, -0.0029308200000000 ] - [ 0.0007663300000000, -0.0000054800000000, -0.0017579800000000 ] - [ 0.0037912300000000, 0.0000000000000000, 0.0034537900000000 ] - [ -0.0018397400000000, 0.0000000000000000, 0.0005949600000000 ] - [ 0.0004990200000000, 0.0014060100000000, 0.0017986400000000 ] - [ -0.0001926300000000, 0.0000167700000000, 0.0006019300000000 ] - [ 0.0004990200000000, -0.0014060100000000, 0.0017986400000000 ] - [ -0.0001926300000000, -0.0000167700000000, 0.0006019300000000 ] - [ -0.0102243700000000, 0.0000000000000000, -0.0512720900000000 ] - [ -0.0027280400000000, 0.0000000000000000, 0.0040209100000000 ] - [ -0.0033511100000000, 0.0001965300000000, 0.0034146700000000 ] - [ -0.0028924400000000, 0.0000828000000000, 0.0041541800000000 ] - [ -0.0033511100000000, -0.0001965300000000, 0.0034146700000000 ] - [ -0.0028924400000000, -0.0000828000000000, 0.0041541800000000 ] - [ 0.0022307600000000, 0.0031965000000000, -0.0002103300000000 ] - [ 0.0027683100000000, 0.0001756100000000, -0.0047100500000000 ] - [ 0.0026993300000000, 0.0000000000000000, -0.0048027600000000 ] - [ 0.0028958500000000, 0.0000000000000000, -0.0046527200000000 ] - [ 0.0022307600000000, -0.0031965000000000, -0.0002103300000000 ] - [ 0.0027683100000000, -0.0001756100000000, -0.0047100500000000 ] - [ -0.0023809700000000, 0.0000000000000000, -0.0037209900000000 ] - [ -0.0046645200000000, 0.0000000000000000, -0.0037264300000000 ] - [ -0.0022208700000000, -0.0003353300000000, -0.0040847900000000 ] - [ -0.0032120300000000, -0.0001424400000000, -0.0040817600000000 ] - [ -0.0022208700000000, 0.0003353300000000, -0.0040847900000000 ] - [ -0.0032120300000000, 0.0001424400000000, -0.0040817600000000 ] - [ 0.0027572100000000, -0.0000313600000000, 0.0051892900000000 ] - [ 0.0028304800000000, 0.0000337200000000, 0.0053850700000000 ] - [ 0.0028694900000000, 0.0000000000000000, 0.0052205300000000 ] - [ 0.0028689900000000, 0.0000000000000000, 0.0049970000000000 ] - [ 0.0027572100000000, 0.0000313600000000, 0.0051892900000000 ] - [ 0.0028304800000000, -0.0000337200000000, 0.0053850700000000 ] - [ 0.0040275300000000, 0.0000000000000000, -0.0079288800000000 ] - [ 0.0036314300000000, 0.0000000000000000, -0.0071862100000000 ] - [ 0.0041238900000000, 0.0003207100000000, -0.0076669100000000 ] - [ 0.0037273300000000, -0.0000542100000000, -0.0071296900000000 ] - [ 0.0041238900000000, -0.0003207100000000, -0.0076669100000000 ] - [ 0.0037273300000000, 0.0000542100000000, -0.0071296900000000 ] - [ -0.0043680000000000, -0.0001982400000000, 0.0044826000000000 ] - [ -0.0033221500000000, 0.0002707800000000, 0.0058771200000000 ] - [ -0.0036974500000000, 0.0000000000000000, 0.0059344900000000 ] - [ -0.0036067700000000, 0.0000000000000000, 0.0059880100000000 ] - [ -0.0043680000000000, 0.0001982400000000, 0.0044826000000000 ] - [ -0.0033221500000000, -0.0002707800000000, 0.0058771200000000 ] - [ 0.0018179900000000, 0.0000000000000000, 0.0164168900000000 ] - [ 0.0028308400000000, 0.0000000000000000, 0.0072580000000000 ] - [ 0.0048688200000000, -0.0010091800000000, 0.0077117000000000 ] - [ 0.0034910600000000, -0.0001273500000000, 0.0069082800000000 ] - [ 0.0048688200000000, 0.0010091800000000, 0.0077117000000000 ] - [ 0.0034910600000000, 0.0001273500000000, 0.0069082800000000 ] - [ 0.0021684900000000, 0.0061517900000000, 0.0026440100000000 ] - [ -0.0035999500000000, -0.0002390500000000, -0.0057970500000000 ] - [ -0.0034903800000000, 0.0000000000000000, -0.0054739400000000 ] - [ -0.0037202800000000, 0.0000000000000000, -0.0061582700000000 ] - [ 0.0021684900000000, -0.0061517900000000, 0.0026440100000000 ] - [ -0.0035999500000000, 0.0002390500000000, -0.0057970500000000 ] - [ 0.0067162200000000, -0.0006108400000000, -0.0065381000000000 ] - [ 0.0080187100000000, -0.0006086400000000, -0.0054367900000000 ] - [ 0.0073447200000000, 0.0000000000000000, -0.0056265100000000 ] - [ 0.0077276300000000, 0.0000000000000000, -0.0052247300000000 ] - [ 0.0067162200000000, 0.0006108400000000, -0.0065381000000000 ] - [ 0.0080187100000000, 0.0006086400000000, -0.0054367900000000 ] - [ -0.0097075300000000, 0.0000000000000000, 0.0079213900000000 ] - [ -0.0063995100000000, 0.0000000000000000, 0.0061283200000000 ] - [ -0.0083650400000000, 0.0010392300000000, 0.0069664000000000 ] - [ -0.0065887200000000, 0.0005671600000000, 0.0057675700000000 ] - [ -0.0083650400000000, -0.0010392300000000, 0.0069664000000000 ] - [ -0.0065887200000000, -0.0005671600000000, 0.0057675700000000 ] - [ 0.0077010600000000, -0.0003071500000000, 0.0031397200000000 ] - [ 0.0071275500000000, -0.0003386100000000, 0.0044653300000000 ] - [ 0.0077157200000000, 0.0000000000000000, 0.0044685700000000 ] - [ 0.0072626100000000, 0.0000000000000000, 0.0046891700000000 ] - [ 0.0077010600000000, 0.0003071500000000, 0.0031397200000000 ] - [ 0.0071275500000000, 0.0003386100000000, 0.0044653300000000 ] - [ -0.0063848500000000, 0.0000000000000000, -0.0032567700000000 ] - [ -0.0075287000000000, 0.0000000000000000, -0.0048379500000000 ] - [ -0.0068898500000000, 0.0016595400000000, -0.0049574600000000 ] - [ -0.0075340800000000, 0.0000530900000000, -0.0049535400000000 ] - [ -0.0068898500000000, -0.0016595400000000, -0.0049574600000000 ] - [ -0.0075340800000000, -0.0000530900000000, -0.0049535400000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0062540500000000, 0.0000000000000000, 0.0127028300000000 ] - [ -0.0061964600000000, 0.0000000000000000, 0.0129005500000000 ] - [ -0.0063450400000000, -0.0005528000000000, 0.0124102500000000 ] - [ -0.0062509500000000, -0.0000897400000000, 0.0129964700000000 ] - [ -0.0063450400000000, 0.0005528000000000, 0.0124102500000000 ] - [ -0.0062509500000000, 0.0000897400000000, 0.0129964700000000 ] - [ 0.0036594100000000, 0.0064190200000000, -0.0185730700000000 ] - [ 0.0065565500000000, 0.0000693200000000, -0.0132368500000000 ] - [ 0.0060844800000000, 0.0000000000000000, -0.0130281900000000 ] - [ 0.0063842000000000, 0.0000000000000000, -0.0133914700000000 ] - [ 0.0036594100000000, -0.0064190200000000, -0.0185730700000000 ] - [ 0.0065565500000000, -0.0000693200000000, -0.0132368500000000 ] - [ -0.0054056300000000, 0.0000000000000000, -0.0165118000000000 ] - [ -0.0073865200000000, 0.0000000000000000, -0.0143764100000000 ] - [ -0.0059577500000000, -0.0003096600000000, -0.0133890500000000 ] - [ -0.0066581300000000, -0.0000676300000000, -0.0135652200000000 ] - [ -0.0059577500000000, 0.0003096600000000, -0.0133890500000000 ] - [ -0.0066581300000000, 0.0000676300000000, -0.0135652200000000 ] - [ 0.0103007300000000, 0.0038368400000000, 0.0141578000000000 ] - [ 0.0059335700000000, 0.0006261200000000, 0.0137651900000000 ] - [ 0.0064307100000000, 0.0000000000000000, 0.0136379900000000 ] - [ 0.0060927900000000, 0.0000000000000000, 0.0134918900000000 ] - [ 0.0103007300000000, -0.0038368400000000, 0.0141578000000000 ] - [ 0.0059335700000000, -0.0006261200000000, 0.0137651900000000 ] - [ 0.0000220800000000, 0.0012189900000000, -0.0005494700000000 ] - [ 0.0001224100000000, -0.0000334700000000, 0.0006409300000000 ] - [ 0.0001509500000000, 0.0000000000000000, 0.0002846800000000 ] - [ 0.0000099200000000, 0.0000000000000000, 0.0006270300000000 ] - [ 0.0000220800000000, -0.0012189900000000, -0.0005494700000000 ] - [ 0.0001224100000000, 0.0000334700000000, 0.0006409300000000 ] - [ -0.0000694200000000, 0.0000000000000000, -0.0018486700000000 ] - [ -0.0000031000000000, 0.0000000000000000, -0.0014749100000000 ] - [ -0.0000474400000000, 0.0001586200000000, -0.0015398200000000 ] - [ -0.0000274400000000, 0.0000067700000000, -0.0012406600000000 ] - [ -0.0000474400000000, -0.0001586200000000, -0.0015398200000000 ] - [ -0.0000274400000000, -0.0000067700000000, -0.0012406600000000 ] - [ 0.0018000100000000, -0.0011908000000000, 0.0014403900000000 ] - [ -0.0005774900000000, -0.0000128200000000, 0.0002698500000000 ] - [ 0.0003183000000000, 0.0000000000000000, 0.0000271900000000 ] - [ 0.0000875600000000, 0.0000000000000000, -0.0001057500000000 ] - [ 0.0018000100000000, 0.0011908000000000, 0.0014403900000000 ] - [ -0.0005774900000000, 0.0000128200000000, 0.0002698500000000 ] - [ -0.0039564200000000, 0.0000000000000000, -0.0019666800000000 ] - [ 0.0016212700000000, 0.0000000000000000, 0.0008819000000000 ] - [ -0.0007052600000000, -0.0014251000000000, -0.0003263600000000 ] - [ -0.0000038100000000, -0.0000101700000000, 0.0008822200000000 ] - [ -0.0007052600000000, 0.0014251000000000, -0.0003263600000000 ] - [ -0.0000038100000000, 0.0000101700000000, 0.0008822200000000 ] - [ 0.0045903000000000, 0.0000000000000000, 0.0606087700000000 ] - [ -0.0030113400000000, 0.0000000000000000, 0.0051462600000000 ] - [ -0.0023882400000000, -0.0002029600000000, 0.0057438200000000 ] - [ -0.0028537600000000, -0.0000753700000000, 0.0050030800000000 ] - [ -0.0023882400000000, 0.0002029600000000, 0.0057438200000000 ] - [ -0.0028537600000000, 0.0000753700000000, 0.0050030800000000 ] - [ 0.0035141700000000, -0.0031745800000000, -0.0089119100000000 ] - [ 0.0029742400000000, -0.0001835100000000, -0.0044477300000000 ] - [ 0.0030419200000000, 0.0000000000000000, -0.0043671300000000 ] - [ 0.0028412500000000, 0.0000000000000000, -0.0045141600000000 ] - [ 0.0035141700000000, 0.0031745800000000, -0.0089119100000000 ] - [ 0.0029742400000000, 0.0001835100000000, -0.0044477300000000 ] - [ -0.0033586300000000, 0.0000000000000000, -0.0054426900000000 ] - [ -0.0010486900000000, 0.0000000000000000, -0.0054481100000000 ] - [ -0.0035288600000000, 0.0003450900000000, -0.0050717600000000 ] - [ -0.0025325500000000, 0.0001494800000000, -0.0050686500000000 ] - [ -0.0035288600000000, -0.0003450900000000, -0.0050717600000000 ] - [ -0.0025325500000000, -0.0001494800000000, -0.0050686500000000 ] - [ 0.0029888300000000, 0.0000232000000000, 0.0039635500000000 ] - [ 0.0029125800000000, -0.0000421400000000, 0.0037689200000000 ] - [ 0.0028722700000000, 0.0000000000000000, 0.0039440000000000 ] - [ 0.0028687100000000, 0.0000000000000000, 0.0041683600000000 ] - [ 0.0029888300000000, -0.0000232000000000, 0.0039635500000000 ] - [ 0.0029125800000000, 0.0000421400000000, 0.0037689200000000 ] - [ 0.0036070400000000, 0.0000000000000000, -0.0051523000000000 ] - [ 0.0040075700000000, 0.0000000000000000, -0.0059067200000000 ] - [ 0.0035078700000000, -0.0003247800000000, -0.0054242000000000 ] - [ 0.0039132500000000, 0.0000533700000000, -0.0059625000000000 ] - [ 0.0035078700000000, 0.0003247800000000, -0.0054242000000000 ] - [ 0.0039132500000000, -0.0000533700000000, -0.0059625000000000 ] - [ -0.0032665700000000, 0.0002023800000000, 0.0086146700000000 ] - [ -0.0043194400000000, -0.0002760800000000, 0.0072204600000000 ] - [ -0.0039397800000000, 0.0000000000000000, 0.0071587000000000 ] - [ -0.0040311900000000, 0.0000000000000000, 0.0071057400000000 ] - [ -0.0032665700000000, -0.0002023800000000, 0.0086146700000000 ] - [ -0.0043194400000000, 0.0002760800000000, 0.0072204600000000 ] - [ 0.0053687700000000, 0.0000000000000000, -0.0027854000000000 ] - [ 0.0048104300000000, 0.0000000000000000, 0.0058394000000000 ] - [ 0.0027681000000000, 0.0010113200000000, 0.0053924400000000 ] - [ 0.0041535700000000, 0.0001261400000000, 0.0061856600000000 ] - [ 0.0027681000000000, -0.0010113200000000, 0.0053924400000000 ] - [ 0.0041535700000000, -0.0001261400000000, 0.0061856600000000 ] - [ -0.0096786700000000, -0.0059722400000000, -0.0157302500000000 ] - [ -0.0040442600000000, 0.0002358500000000, -0.0072953500000000 ] - [ -0.0041460200000000, 0.0000000000000000, -0.0076220600000000 ] - [ -0.0039186100000000, 0.0000000000000000, -0.0069371200000000 ] - [ -0.0096786700000000, 0.0059722400000000, -0.0157302500000000 ] - [ -0.0040442600000000, -0.0002358500000000, -0.0072953500000000 ] - [ 0.0081783900000000, 0.0006059400000000, -0.0036302400000000 ] - [ 0.0068805600000000, 0.0006022100000000, -0.0047351800000000 ] - [ 0.0075480100000000, 0.0000000000000000, -0.0045351000000000 ] - [ 0.0071727500000000, 0.0000000000000000, -0.0049454900000000 ] - [ 0.0081783900000000, -0.0006059400000000, -0.0036302400000000 ] - [ 0.0068805600000000, -0.0006022100000000, -0.0047351800000000 ] - [ -0.0053144500000000, 0.0000000000000000, 0.0021739200000000 ] - [ -0.0084910500000000, 0.0000000000000000, 0.0040343000000000 ] - [ -0.0065327800000000, -0.0010394700000000, 0.0031883300000000 ] - [ -0.0083038000000000, -0.0005625500000000, 0.0044026800000000 ] - [ -0.0065327800000000, 0.0010394700000000, 0.0031883300000000 ] - [ -0.0083038000000000, 0.0005625500000000, 0.0044026800000000 ] - [ 0.0071958700000000, 0.0003043500000000, 0.0070350900000000 ] - [ 0.0077703500000000, 0.0003333700000000, 0.0057093400000000 ] - [ 0.0071833000000000, 0.0000000000000000, 0.0057094100000000 ] - [ 0.0076375000000000, 0.0000000000000000, 0.0054873400000000 ] - [ 0.0071958700000000, -0.0003043500000000, 0.0070350900000000 ] - [ 0.0077703500000000, -0.0003333700000000, 0.0057093400000000 ] - [ -0.0083293700000000, 0.0000000000000000, -0.0075166000000000 ] - [ -0.0073684400000000, 0.0000000000000000, -0.0053372900000000 ] - [ -0.0080186500000000, -0.0016563200000000, -0.0052296600000000 ] - [ -0.0073620600000000, -0.0000509500000000, -0.0052213400000000 ] - [ -0.0080186500000000, 0.0016563200000000, -0.0052296600000000 ] - [ -0.0073620600000000, 0.0000509500000000, -0.0052213400000000 ]- atom: 73 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0018266200000000, 0.0000000000000000, 0.0179849400000000 ] - [ -0.0074983400000000, 0.0000000000000000, 0.0137093700000000 ] - [ -0.0044949400000000, -0.0000642800000000, 0.0131337300000000 ] - [ -0.0071210700000000, 0.0001171100000000, 0.0133917000000000 ] - [ -0.0044949400000000, 0.0000642800000000, 0.0131337300000000 ] - [ -0.0071210700000000, -0.0001171100000000, 0.0133917000000000 ] - [ 0.0055612400000000, 0.0002903400000000, -0.0122846700000000 ] - [ 0.0052360500000000, -0.0008690600000000, -0.0140218100000000 ] - [ 0.0060487200000000, 0.0000000000000000, -0.0131878400000000 ] - [ 0.0061749200000000, 0.0000000000000000, -0.0132753000000000 ] - [ 0.0055612400000000, -0.0002903400000000, -0.0122846700000000 ] - [ 0.0052360500000000, 0.0008690600000000, -0.0140218100000000 ] - [ -0.0070756600000000, 0.0000000000000000, -0.0145457500000000 ] - [ -0.0056580300000000, 0.0000000000000000, -0.0122151400000000 ] - [ -0.0067706000000000, 0.0005908000000000, -0.0136589900000000 ] - [ -0.0059880700000000, -0.0008680600000000, -0.0123693800000000 ] - [ -0.0067706000000000, -0.0005908000000000, -0.0136589900000000 ] - [ -0.0059880700000000, 0.0008680600000000, -0.0123693800000000 ] - [ 0.0076120400000000, -0.0009983400000000, 0.0132869600000000 ] - [ 0.0055981400000000, 0.0000685800000000, 0.0133387300000000 ] - [ 0.0073408600000000, 0.0000000000000000, 0.0135128900000000 ] - [ 0.0058012100000000, 0.0000000000000000, 0.0132891100000000 ] - [ 0.0076120400000000, 0.0009983400000000, 0.0132869600000000 ] - [ 0.0055981400000000, -0.0000685800000000, 0.0133387300000000 ] - [ 0.0051298600000000, -0.0037835400000000, -0.0027237600000000 ] - [ -0.0009377600000000, -0.0000963800000000, 0.0007136400000000 ] - [ 0.0009414100000000, 0.0000000000000000, -0.0000456900000000 ] - [ -0.0004928900000000, 0.0000000000000000, 0.0006164000000000 ] - [ 0.0051298600000000, 0.0037835400000000, -0.0027237600000000 ] - [ -0.0009377600000000, 0.0000963800000000, 0.0007136400000000 ] - [ 0.0191404800000000, 0.0000000000000000, 0.0022793600000000 ] - [ -0.0016338400000000, 0.0000000000000000, -0.0004514700000000 ] - [ 0.0002915700000000, 0.0013745500000000, -0.0010941800000000 ] - [ -0.0010918600000000, -0.0013286800000000, -0.0004858400000000 ] - [ 0.0002915700000000, -0.0013745500000000, -0.0010941800000000 ] - [ -0.0010918600000000, 0.0013286800000000, -0.0004858400000000 ] - [ -0.0001417500000000, 0.0001012000000000, -0.0003686800000000 ] - [ 0.0005125200000000, -0.0001158600000000, -0.0006303000000000 ] - [ 0.0000140500000000, 0.0000000000000000, -0.0005988300000000 ] - [ 0.0002587200000000, 0.0000000000000000, -0.0005608800000000 ] - [ -0.0001417500000000, -0.0001012000000000, -0.0003686800000000 ] - [ 0.0005125200000000, 0.0001158600000000, -0.0006303000000000 ] - [ 0.0005678100000000, 0.0000000000000000, 0.0002859500000000 ] - [ -0.0007036100000000, 0.0000000000000000, 0.0003019100000000 ] - [ 0.0001849400000000, 0.0000077100000000, 0.0010067100000000 ] - [ -0.0004093800000000, 0.0000611300000000, 0.0006307700000000 ] - [ 0.0001849400000000, -0.0000077100000000, 0.0010067100000000 ] - [ -0.0004093800000000, -0.0000611300000000, 0.0006307700000000 ] - [ -0.0024358200000000, 0.0000000000000000, 0.0047936100000000 ] - [ -0.0036710000000000, 0.0000000000000000, 0.0043959500000000 ] - [ -0.0024450200000000, 0.0000044100000000, 0.0048849600000000 ] - [ -0.0032857700000000, -0.0000517300000000, 0.0044844200000000 ] - [ -0.0024450200000000, -0.0000044100000000, 0.0048849600000000 ] - [ -0.0032857700000000, 0.0000517300000000, 0.0044844200000000 ] - [ 0.0033752200000000, 0.0002682600000000, -0.0051327000000000 ] - [ 0.0024399700000000, -0.0000711900000000, -0.0040787200000000 ] - [ 0.0032080000000000, 0.0000000000000000, -0.0044615100000000 ] - [ 0.0023540100000000, 0.0000000000000000, -0.0043712800000000 ] - [ 0.0033752200000000, -0.0002682600000000, -0.0051327000000000 ] - [ 0.0024399700000000, 0.0000711900000000, -0.0040787200000000 ] - [ -0.0047931600000000, 0.0000000000000000, -0.0035993200000000 ] - [ 0.0030285100000000, 0.0000000000000000, -0.0026777600000000 ] - [ -0.0040409900000000, 0.0006597300000000, -0.0042486300000000 ] - [ -0.0013240400000000, -0.0006463600000000, -0.0056305900000000 ] - [ -0.0040409900000000, -0.0006597300000000, -0.0042486300000000 ] - [ -0.0013240400000000, 0.0006463600000000, -0.0056305900000000 ] - [ 0.0191862300000000, 0.0118315600000000, -0.0014614000000000 ] - [ 0.0008359200000000, 0.0006465500000000, 0.0043562500000000 ] - [ 0.0039475100000000, 0.0000000000000000, 0.0042573200000000 ] - [ 0.0021884100000000, 0.0000000000000000, 0.0044857800000000 ] - [ 0.0191862300000000, -0.0118315600000000, -0.0014614000000000 ] - [ 0.0008359200000000, -0.0006465500000000, 0.0043562500000000 ] - [ -0.0745326300000000, 0.0000000000000000, 0.0001373300000000 ] - [ 0.0067239800000000, 0.0000000000000000, -0.0066082400000000 ] - [ -0.0033036700000000, 0.0011029200000000, -0.0022753700000000 ] - [ 0.0054095700000000, -0.0004029600000000, -0.0067897800000000 ] - [ -0.0033036700000000, -0.0011029200000000, -0.0022753700000000 ] - [ 0.0054095700000000, 0.0004029600000000, -0.0067897800000000 ] - [ -0.0007820800000000, -0.0038341900000000, 0.0037851800000000 ] - [ 0.0030090300000000, 0.0053643000000000, 0.0095877300000000 ] - [ -0.0036168300000000, 0.0000000000000000, 0.0063038500000000 ] - [ -0.0038115000000000, 0.0000000000000000, 0.0075391300000000 ] - [ -0.0007820800000000, 0.0038341900000000, 0.0037851800000000 ] - [ 0.0030090300000000, -0.0053643000000000, 0.0095877300000000 ] - [ 0.0037073800000000, 0.0000000000000000, 0.0068917200000000 ] - [ 0.0037037400000000, 0.0000000000000000, 0.0056941000000000 ] - [ 0.0038488800000000, -0.0002315600000000, 0.0065699600000000 ] - [ 0.0038457600000000, -0.0000070000000000, 0.0059456400000000 ] - [ 0.0038488800000000, 0.0002315600000000, 0.0065699600000000 ] - [ 0.0038457600000000, 0.0000070000000000, 0.0059456400000000 ] - [ -0.0045083600000000, -0.0002754300000000, -0.0062527700000000 ] - [ -0.0030670500000000, -0.0000508700000000, -0.0066058700000000 ] - [ -0.0043226100000000, 0.0000000000000000, -0.0068323600000000 ] - [ -0.0032975000000000, 0.0000000000000000, -0.0066536600000000 ] - [ -0.0045083600000000, 0.0002754300000000, -0.0062527700000000 ] - [ -0.0030670500000000, 0.0000508700000000, -0.0066058700000000 ] - [ 0.0032063700000000, -0.0021295800000000, -0.0081812100000000 ] - [ 0.0085863100000000, -0.0001150600000000, -0.0047481000000000 ] - [ 0.0063000800000000, 0.0000000000000000, -0.0053542400000000 ] - [ 0.0081658200000000, 0.0000000000000000, -0.0050712200000000 ] - [ 0.0032063700000000, 0.0021295800000000, -0.0081812100000000 ] - [ 0.0085863100000000, 0.0001150600000000, -0.0047481000000000 ] - [ -0.0065531200000000, 0.0000000000000000, 0.0038958400000000 ] - [ -0.0066264900000000, 0.0000000000000000, 0.0087161700000000 ] - [ -0.0069001800000000, -0.0005239600000000, 0.0045173800000000 ] - [ -0.0077265500000000, 0.0005589800000000, 0.0054409100000000 ] - [ -0.0069001800000000, 0.0005239600000000, 0.0045173800000000 ] - [ -0.0077265500000000, -0.0005589800000000, 0.0054409100000000 ] - [ 0.0091080400000000, -0.0042579300000000, 0.0100797400000000 ] - [ 0.0106272600000000, 0.0010908800000000, 0.0029798700000000 ] - [ 0.0069006300000000, 0.0000000000000000, 0.0058694500000000 ] - [ 0.0079279800000000, 0.0000000000000000, 0.0047531600000000 ] - [ 0.0091080400000000, 0.0042579300000000, 0.0100797400000000 ] - [ 0.0106272600000000, -0.0010908800000000, 0.0029798700000000 ] - [ -0.0117062400000000, 0.0000000000000000, -0.0100702200000000 ] - [ -0.0059397400000000, 0.0000000000000000, -0.0050895100000000 ] - [ -0.0086860400000000, -0.0018652900000000, -0.0070897200000000 ] - [ -0.0065307000000000, 0.0003483400000000, -0.0050233400000000 ] - [ -0.0086860400000000, 0.0018652900000000, -0.0070897200000000 ] - [ -0.0065307000000000, -0.0003483400000000, -0.0050233400000000 ]- atom: 73 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0144057500000000, 0.0000000000000000, 0.0084631800000000 ] - [ -0.0050441000000000, 0.0000000000000000, 0.0128517500000000 ] - [ -0.0080269700000000, 0.0000723200000000, 0.0134295100000000 ] - [ -0.0054061000000000, -0.0001030600000000, 0.0131690900000000 ] - [ -0.0080269700000000, -0.0000723200000000, 0.0134295100000000 ] - [ -0.0054061000000000, 0.0001030600000000, 0.0131690900000000 ] - [ 0.0069562400000000, -0.0003045900000000, -0.0142704100000000 ] - [ 0.0072877600000000, 0.0008535400000000, -0.0125454600000000 ] - [ 0.0064871800000000, 0.0000000000000000, -0.0133657000000000 ] - [ 0.0063615000000000, 0.0000000000000000, -0.0132797100000000 ] - [ 0.0069562400000000, 0.0003045900000000, -0.0142704100000000 ] - [ 0.0072877600000000, -0.0008535400000000, -0.0125454600000000 ] - [ -0.0054605400000000, 0.0000000000000000, -0.0119949700000000 ] - [ -0.0068757600000000, 0.0000000000000000, -0.0143397800000000 ] - [ -0.0057559500000000, -0.0005760300000000, -0.0129010300000000 ] - [ -0.0065351000000000, 0.0008849100000000, -0.0141915900000000 ] - [ -0.0057559500000000, 0.0005760300000000, -0.0129010300000000 ] - [ -0.0065351000000000, -0.0008849100000000, -0.0141915900000000 ] - [ 0.0049179900000000, 0.0009802700000000, 0.0132612500000000 ] - [ 0.0069260300000000, -0.0000839900000000, 0.0132187400000000 ] - [ 0.0051991100000000, 0.0000000000000000, 0.0130403000000000 ] - [ 0.0067333700000000, 0.0000000000000000, 0.0132605000000000 ] - [ 0.0049179900000000, -0.0009802700000000, 0.0132612500000000 ] - [ 0.0069260300000000, 0.0000839900000000, 0.0132187400000000 ] - [ -0.0049671300000000, 0.0038532500000000, 0.0042825300000000 ] - [ 0.0011366400000000, 0.0000856400000000, 0.0007725000000000 ] - [ -0.0007378700000000, 0.0000000000000000, 0.0015189600000000 ] - [ 0.0006943900000000, 0.0000000000000000, 0.0008590500000000 ] - [ -0.0049671300000000, -0.0038532500000000, 0.0042825300000000 ] - [ 0.0011366400000000, -0.0000856400000000, 0.0007725000000000 ] - [ -0.0205629700000000, 0.0000000000000000, -0.0039154700000000 ] - [ 0.0014238000000000, 0.0000000000000000, -0.0010237500000000 ] - [ -0.0004920600000000, -0.0013749000000000, -0.0004004200000000 ] - [ 0.0008845300000000, 0.0013240100000000, -0.0009994900000000 ] - [ -0.0004920600000000, 0.0013749000000000, -0.0004004200000000 ] - [ 0.0008845300000000, -0.0013240100000000, -0.0009994900000000 ] - [ 0.0003381100000000, -0.0001086800000000, -0.0011190400000000 ] - [ -0.0003155600000000, 0.0001107600000000, -0.0008602200000000 ] - [ 0.0001871500000000, 0.0000000000000000, -0.0008817700000000 ] - [ -0.0000562600000000, 0.0000000000000000, -0.0009200900000000 ] - [ 0.0003381100000000, 0.0001086800000000, -0.0011190400000000 ] - [ -0.0003155600000000, -0.0001107600000000, -0.0008602200000000 ] - [ -0.0007686500000000, 0.0000000000000000, 0.0011963700000000 ] - [ 0.0005031500000000, 0.0000000000000000, 0.0011831700000000 ] - [ -0.0003822400000000, 0.0000006500000000, 0.0004821400000000 ] - [ 0.0002099200000000, -0.0000542500000000, 0.0008589000000000 ] - [ -0.0003822400000000, -0.0000006500000000, 0.0004821400000000 ] - [ 0.0002099200000000, 0.0000542500000000, 0.0008589000000000 ] - [ -0.0033026900000000, 0.0000000000000000, 0.0043730700000000 ] - [ -0.0020652900000000, 0.0000000000000000, 0.0047719600000000 ] - [ -0.0032996600000000, 0.0000047800000000, 0.0042687500000000 ] - [ -0.0024579900000000, 0.0000593200000000, 0.0046699300000000 ] - [ -0.0032996600000000, -0.0000047800000000, 0.0042687500000000 ] - [ -0.0024579900000000, -0.0000593200000000, 0.0046699300000000 ] - [ 0.0023623400000000, -0.0002702900000000, -0.0040302400000000 ] - [ 0.0033052200000000, 0.0000613100000000, -0.0050757700000000 ] - [ 0.0025306000000000, 0.0000000000000000, -0.0047024800000000 ] - [ 0.0033858300000000, 0.0000000000000000, -0.0047954100000000 ] - [ 0.0023623400000000, 0.0002702900000000, -0.0040302400000000 ] - [ 0.0033052200000000, -0.0000613100000000, -0.0050757700000000 ] - [ -0.0009378700000000, 0.0000000000000000, -0.0055787500000000 ] - [ -0.0085826700000000, 0.0000000000000000, -0.0062233600000000 ] - [ -0.0017002000000000, -0.0006545400000000, -0.0049106000000000 ] - [ -0.0044217100000000, 0.0006471000000000, -0.0035292900000000 ] - [ -0.0017002000000000, 0.0006545400000000, -0.0049106000000000 ] - [ -0.0044217100000000, -0.0006471000000000, -0.0035292900000000 ] - [ -0.0131612100000000, -0.0113502100000000, 0.0103863600000000 ] - [ 0.0049087800000000, -0.0006541500000000, 0.0047995400000000 ] - [ 0.0017938600000000, 0.0000000000000000, 0.0049120300000000 ] - [ 0.0035512600000000, 0.0000000000000000, 0.0046827300000000 ] - [ -0.0131612100000000, 0.0113502100000000, 0.0103863600000000 ] - [ 0.0049087800000000, 0.0006541500000000, 0.0047995400000000 ] - [ 0.0826795400000000, 0.0000000000000000, -0.0128586800000000 ] - [ 0.0009245500000000, 0.0000000000000000, -0.0064847900000000 ] - [ 0.0109396400000000, -0.0011528000000000, -0.0108143100000000 ] - [ 0.0022333500000000, 0.0004016300000000, -0.0063041400000000 ] - [ 0.0109396400000000, 0.0011528000000000, -0.0108143100000000 ] - [ 0.0022333500000000, -0.0004016300000000, -0.0063041400000000 ] - [ -0.0068639800000000, 0.0038514600000000, 0.0093318900000000 ] - [ -0.0105717900000000, -0.0052903000000000, 0.0035501600000000 ] - [ -0.0040189600000000, 0.0000000000000000, 0.0067939000000000 ] - [ -0.0038316000000000, 0.0000000000000000, 0.0055546600000000 ] - [ -0.0068639800000000, -0.0038514600000000, 0.0093318900000000 ] - [ -0.0105717900000000, 0.0052903000000000, 0.0035501600000000 ] - [ 0.0039393200000000, 0.0000000000000000, 0.0062001200000000 ] - [ 0.0039356400000000, 0.0000000000000000, 0.0073961900000000 ] - [ 0.0037950600000000, 0.0002266700000000, 0.0065247600000000 ] - [ 0.0037920000000000, 0.0000069200000000, 0.0071500900000000 ] - [ 0.0037950600000000, -0.0002266700000000, 0.0065247600000000 ] - [ 0.0037920000000000, -0.0000069200000000, 0.0071500900000000 ] - [ -0.0031341300000000, 0.0002736600000000, -0.0068340800000000 ] - [ -0.0045730200000000, 0.0000526100000000, -0.0064908600000000 ] - [ -0.0033165300000000, 0.0000000000000000, -0.0062604400000000 ] - [ -0.0043416900000000, 0.0000000000000000, -0.0064388100000000 ] - [ -0.0031341300000000, -0.0002736600000000, -0.0068340800000000 ] - [ -0.0045730200000000, -0.0000526100000000, -0.0064908600000000 ] - [ 0.0116707900000000, 0.0021089900000000, -0.0019969400000000 ] - [ 0.0063133300000000, 0.0001152300000000, -0.0054253500000000 ] - [ 0.0086028700000000, 0.0000000000000000, -0.0048201400000000 ] - [ 0.0067346100000000, 0.0000000000000000, -0.0051040700000000 ] - [ 0.0116707900000000, -0.0021089900000000, -0.0019969400000000 ] - [ 0.0063133300000000, -0.0001152300000000, -0.0054253500000000 ] - [ -0.0083393100000000, 0.0000000000000000, 0.0062777900000000 ] - [ -0.0082624500000000, 0.0000000000000000, 0.0014576300000000 ] - [ -0.0079935900000000, 0.0005248000000000, 0.0056553800000000 ] - [ -0.0071714000000000, -0.0005554000000000, 0.0047347400000000 ] - [ -0.0079935900000000, -0.0005248000000000, 0.0056553800000000 ] - [ -0.0071714000000000, 0.0005554000000000, 0.0047347400000000 ] - [ 0.0057963700000000, 0.0042682800000000, 0.0000478000000000 ] - [ 0.0042688000000000, -0.0010794600000000, 0.0071790900000000 ] - [ 0.0079989600000000, 0.0000000000000000, 0.0043019300000000 ] - [ 0.0069653800000000, 0.0000000000000000, 0.0054114200000000 ] - [ 0.0057963700000000, -0.0042682800000000, 0.0000478000000000 ] - [ 0.0042688000000000, 0.0010794600000000, 0.0071790900000000 ] - [ -0.0031981700000000, 0.0000000000000000, -0.0001178900000000 ] - [ -0.0089616900000000, 0.0000000000000000, -0.0050793400000000 ] - [ -0.0062270400000000, 0.0018708800000000, -0.0030899100000000 ] - [ -0.0083667400000000, -0.0003455300000000, -0.0051446400000000 ] - [ -0.0062270400000000, -0.0018708800000000, -0.0030899100000000 ] - [ -0.0083667400000000, 0.0003455300000000, -0.0051446400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0062461400000000, 0.0054877600000000, 0.0133137000000000 ] - [ -0.0062686400000000, 0.0005821200000000, 0.0132759900000000 ] - [ -0.0055867000000000, -0.0012114800000000, 0.0140782800000000 ] - [ -0.0065445800000000, -0.0002345600000000, 0.0134051800000000 ] - [ -0.0069337200000000, -0.0012209100000000, 0.0124899900000000 ] - [ -0.0059852700000000, -0.0002506100000000, 0.0131556400000000 ] - [ 0.0082744800000000, 0.0003306200000000, -0.0153112500000000 ] - [ 0.0061393800000000, 0.0001653200000000, -0.0139958400000000 ] - [ 0.0062701200000000, -0.0008489200000000, -0.0132789400000000 ] - [ 0.0062673100000000, -0.0005886900000000, -0.0132766600000000 ] - [ 0.0042536400000000, 0.0003555200000000, -0.0112494300000000 ] - [ 0.0063825300000000, 0.0001816000000000, -0.0125677700000000 ] - [ -0.0062715600000000, 0.0002319400000000, -0.0132795400000000 ] - [ -0.0062720000000000, 0.0028550900000000, -0.0132634700000000 ] - [ -0.0061570000000000, -0.0001208300000000, -0.0131250000000000 ] - [ -0.0063613300000000, -0.0011288900000000, -0.0125809800000000 ] - [ -0.0063704500000000, -0.0001425400000000, -0.0134350900000000 ] - [ -0.0061639900000000, -0.0011482600000000, -0.0139795900000000 ] - [ 0.0060655700000000, 0.0006195600000000, 0.0123297000000000 ] - [ 0.0064217800000000, 0.0001588500000000, 0.0132778400000000 ] - [ 0.0062705700000000, -0.0014176700000000, 0.0132759500000000 ] - [ 0.0062683200000000, -0.0003652300000000, 0.0132758300000000 ] - [ 0.0064575600000000, 0.0006367600000000, 0.0142234300000000 ] - [ 0.0061022300000000, 0.0001723300000000, 0.0132812200000000 ] - [ -0.0044333800000000, 0.0155497900000000, 0.0098355900000000 ] - [ -0.0001349300000000, 0.0001567700000000, 0.0008908400000000 ] - [ 0.0001053400000000, -0.0042333300000000, 0.0007342400000000 ] - [ 0.0000998900000000, -0.0003556400000000, 0.0007410800000000 ] - [ 0.0043719800000000, 0.0150351400000000, -0.0078733000000000 ] - [ 0.0003312600000000, 0.0001653500000000, 0.0005987200000000 ] - [ -0.0001172800000000, 0.0056327800000000, -0.0007368000000000 ] - [ -0.0001131000000000, 0.0026270700000000, -0.0007431300000000 ] - [ 0.0008461100000000, -0.0009726000000000, -0.0001684100000000 ] - [ -0.0012511700000000, -0.0014477400000000, -0.0008119700000000 ] - [ -0.0010384900000000, -0.0009817600000000, -0.0013217300000000 ] - [ 0.0010483500000000, -0.0014554700000000, -0.0006785300000000 ] - [ 0.0002474600000000, 0.0001683900000000, -0.0011416000000000 ] - [ -0.0000925500000000, 0.0001618200000000, -0.0011432200000000 ] - [ 0.0001013900000000, -0.0002352300000000, -0.0007413100000000 ] - [ 0.0001008900000000, -0.0002751200000000, -0.0007411800000000 ] - [ -0.0000496400000000, 0.0001745900000000, -0.0003477800000000 ] - [ 0.0002899600000000, 0.0001674200000000, -0.0003497000000000 ] - [ -0.0000988000000000, 0.0005519000000000, 0.0007378300000000 ] - [ -0.0001028200000000, 0.0001951000000000, 0.0007384100000000 ] - [ -0.0000930200000000, -0.0003466700000000, 0.0010113200000000 ] - [ -0.0000291600000000, -0.0001207400000000, 0.0008474400000000 ] - [ -0.0001051600000000, -0.0003568700000000, 0.0004783500000000 ] - [ -0.0001701700000000, -0.0001282500000000, 0.0006419800000000 ] - [ -0.0028678800000000, 0.0001845800000000, 0.0045806900000000 ] - [ -0.0028702200000000, 0.0002444500000000, 0.0045835200000000 ] - [ -0.0028824300000000, -0.0001458600000000, 0.0042597900000000 ] - [ -0.0029761400000000, -0.0001195400000000, 0.0046364500000000 ] - [ -0.0028621700000000, -0.0001547100000000, 0.0048937600000000 ] - [ -0.0027692600000000, -0.0001274200000000, 0.0045174000000000 ] - [ 0.0031471500000000, 0.0002590700000000, -0.0047764100000000 ] - [ 0.0028678000000000, 0.0001438400000000, -0.0042979600000000 ] - [ 0.0028708300000000, -0.0003150200000000, -0.0045806700000000 ] - [ 0.0028688100000000, -0.0003510600000000, -0.0045834300000000 ] - [ 0.0025971500000000, 0.0002620100000000, -0.0043869600000000 ] - [ 0.0028733200000000, 0.0001534300000000, -0.0048562400000000 ] - [ -0.0028728200000000, 0.0009511600000000, -0.0045788100000000 ] - [ -0.0029142900000000, 0.0038125300000000, -0.0046423300000000 ] - [ -0.0026443700000000, -0.0005215200000000, -0.0047092100000000 ] - [ -0.0040036400000000, -0.0008330700000000, -0.0055961700000000 ] - [ -0.0031016900000000, -0.0005329500000000, -0.0044447600000000 ] - [ -0.0017442300000000, -0.0008430000000000, -0.0035647900000000 ] - [ 0.0124458500000000, 0.0154459900000000, -0.0016511400000000 ] - [ 0.0026290700000000, 0.0004825500000000, 0.0048100200000000 ] - [ 0.0028661600000000, -0.0037450800000000, 0.0045836800000000 ] - [ 0.0028711700000000, -0.0004183200000000, 0.0045839800000000 ] - [ -0.0061804600000000, 0.0149868500000000, 0.0104876900000000 ] - [ 0.0031024400000000, 0.0004818400000000, 0.0043458500000000 ] - [ 0.0036311400000000, -0.0987295700000000, -0.0066484800000000 ] - [ 0.0038273800000000, 0.0000627200000000, -0.0065483600000000 ] - [ 0.0026803700000000, 0.0181976900000000, -0.0060189800000000 ] - [ 0.0042243300000000, -0.0001024800000000, -0.0066028300000000 ] - [ 0.0049366600000000, 0.0179263300000000, -0.0070609300000000 ] - [ 0.0034206200000000, -0.0000968900000000, -0.0064945700000000 ] - [ -0.0076659200000000, -0.0009714300000000, 0.0049350700000000 ] - [ 0.0015223400000000, -0.0002920700000000, 0.0118088900000000 ] - [ -0.0038218600000000, 0.0014986400000000, 0.0065484200000000 ] - [ -0.0038156200000000, 0.0020068700000000, 0.0065473300000000 ] - [ 0.0000193400000000, -0.0009406400000000, 0.0081284400000000 ] - [ -0.0091313500000000, -0.0002974400000000, 0.0013136900000000 ] - [ 0.0038198300000000, -0.0003541500000000, 0.0065497100000000 ] - [ 0.0038205500000000, -0.0003537800000000, 0.0065434900000000 ] - [ 0.0038273300000000, 0.0001609600000000, 0.0066232600000000 ] - [ 0.0040486700000000, 0.0001637500000000, 0.0062132100000000 ] - [ 0.0038140200000000, 0.0001669100000000, 0.0064733500000000 ] - [ 0.0035912300000000, 0.0001638000000000, 0.0068821300000000 ] - [ -0.0040962900000000, -0.0000704800000000, -0.0063443900000000 ] - [ -0.0038707400000000, -0.0001194700000000, -0.0065374800000000 ] - [ -0.0038193700000000, 0.0005186900000000, -0.0065464200000000 ] - [ -0.0038193700000000, 0.0002316600000000, -0.0065462500000000 ] - [ -0.0035469100000000, -0.0000692000000000, -0.0067433100000000 ] - [ -0.0037665300000000, -0.0001186300000000, -0.0065577700000000 ] - [ 0.0055123300000000, -0.0012592300000000, -0.0096177600000000 ] - [ 0.0075426100000000, -0.0001795200000000, -0.0051046400000000 ] - [ 0.0074528500000000, 0.0018813900000000, -0.0050898400000000 ] - [ 0.0074502700000000, 0.0004167500000000, -0.0050869600000000 ] - [ 0.0093565700000000, -0.0012262900000000, -0.0005734900000000 ] - [ 0.0073597100000000, -0.0001730200000000, -0.0050633500000000 ] - [ -0.0074487100000000, -0.0021312100000000, 0.0050846500000000 ] - [ -0.0074495100000000, -0.0002158100000000, 0.0050867500000000 ] - [ -0.0080387300000000, 0.0010341100000000, 0.0055322400000000 ] - [ -0.0071982500000000, 0.0003588600000000, 0.0057254200000000 ] - [ -0.0068595500000000, 0.0010329400000000, 0.0046397100000000 ] - [ -0.0076982100000000, 0.0003536300000000, 0.0044491800000000 ] - [ 0.0051263000000000, -0.0008569500000000, 0.0032542900000000 ] - [ 0.0114489600000000, -0.0007691600000000, 0.0026192700000000 ] - [ 0.0074453600000000, 0.0018896900000000, 0.0050850600000000 ] - [ 0.0074522000000000, 0.0016014700000000, 0.0050836200000000 ] - [ 0.0097640600000000, -0.0008136900000000, 0.0069183000000000 ] - [ 0.0034664500000000, -0.0007862000000000, 0.0075437100000000 ] - [ -0.0074343100000000, -0.0089145300000000, -0.0050983400000000 ] - [ -0.0074464500000000, -0.0003366900000000, -0.0050862400000000 ] - [ -0.0069906000000000, 0.0040060900000000, -0.0020334200000000 ] - [ -0.0075197600000000, 0.0002157000000000, -0.0050807300000000 ] - [ -0.0079231500000000, 0.0040013900000000, -0.0081249800000000 ] - [ -0.0073755300000000, 0.0002121300000000, -0.0050899400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0008422300000000, 0.0000000000000000, 0.0385008600000000 ] - [ -0.0063940400000000, 0.0000000000000000, 0.0136164200000000 ] - [ -0.0065791000000000, 0.0016999700000000, 0.0135678100000000 ] - [ -0.0061511000000000, 0.0001244300000000, 0.0135197800000000 ] - [ -0.0065791000000000, -0.0016999700000000, 0.0135678100000000 ] - [ -0.0061511000000000, -0.0001244300000000, 0.0135197800000000 ] - [ 0.0080042100000000, -0.0005432300000000, -0.0144321000000000 ] - [ 0.0051247700000000, -0.0014071700000000, -0.0132558300000000 ] - [ 0.0067529000000000, 0.0000000000000000, -0.0134332400000000 ] - [ 0.0059807000000000, 0.0000000000000000, -0.0132243500000000 ] - [ 0.0080042100000000, 0.0005432300000000, -0.0144321000000000 ] - [ 0.0051247700000000, 0.0014071700000000, -0.0132558300000000 ] - [ -0.0077298200000000, 0.0000000000000000, -0.0134608900000000 ] - [ -0.0055611500000000, 0.0000000000000000, -0.0135743500000000 ] - [ -0.0066715800000000, 0.0006366300000000, -0.0135343800000000 ] - [ -0.0056805000000000, 0.0008248600000000, -0.0133079300000000 ] - [ -0.0066715800000000, -0.0006366300000000, -0.0135343800000000 ] - [ -0.0056805000000000, -0.0008248600000000, -0.0133079300000000 ] - [ 0.0059458400000000, -0.0013155900000000, 0.0112329800000000 ] - [ 0.0065044800000000, -0.0000634700000000, 0.0130721700000000 ] - [ 0.0058735100000000, 0.0000000000000000, 0.0128439500000000 ] - [ 0.0064270400000000, 0.0000000000000000, 0.0131283400000000 ] - [ 0.0059458400000000, 0.0013155900000000, 0.0112329800000000 ] - [ 0.0065044800000000, 0.0000634700000000, 0.0130721700000000 ] - [ -0.0042312200000000, 0.0110792800000000, 0.0130448400000000 ] - [ -0.0001505200000000, 0.0000212600000000, 0.0012656500000000 ] - [ -0.0001328900000000, 0.0000000000000000, 0.0015453100000000 ] - [ 0.0001211800000000, 0.0000000000000000, 0.0014146600000000 ] - [ -0.0042312200000000, -0.0110792800000000, 0.0130448400000000 ] - [ -0.0001505200000000, -0.0000212600000000, 0.0012656500000000 ] - [ 0.0003166300000000, 0.0000000000000000, 0.0058387000000000 ] - [ 0.0000369200000000, 0.0000000000000000, 0.0008682200000000 ] - [ -0.0000733700000000, -0.0003355400000000, 0.0012758300000000 ] - [ 0.0004605200000000, 0.0003805400000000, 0.0003650400000000 ] - [ -0.0000733700000000, 0.0003355400000000, 0.0012758300000000 ] - [ 0.0004605200000000, -0.0003805400000000, 0.0003650400000000 ] - [ 0.0000161900000000, -0.0000474000000000, -0.0017235900000000 ] - [ -0.0001148000000000, 0.0000308800000000, -0.0019301900000000 ] - [ 0.0000297700000000, 0.0000000000000000, -0.0014023200000000 ] - [ 0.0000264100000000, 0.0000000000000000, -0.0014410200000000 ] - [ 0.0000161900000000, 0.0000474000000000, -0.0017235900000000 ] - [ -0.0001148000000000, -0.0000308800000000, -0.0019301900000000 ] - [ 0.0002728200000000, 0.0000000000000000, -0.0014428100000000 ] - [ -0.0003688600000000, 0.0000000000000000, 0.0003079600000000 ] - [ -0.0001683100000000, 0.0003771900000000, -0.0002657200000000 ] - [ -0.0002376200000000, -0.0000543000000000, 0.0004641800000000 ] - [ -0.0001683100000000, -0.0003771900000000, -0.0002657200000000 ] - [ -0.0002376200000000, 0.0000543000000000, 0.0004641800000000 ] - [ -0.0029213500000000, 0.0000000000000000, 0.0031953800000000 ] - [ -0.0031812300000000, 0.0000000000000000, 0.0039437200000000 ] - [ -0.0027987900000000, -0.0000853800000000, 0.0034570900000000 ] - [ -0.0030030500000000, -0.0000755800000000, 0.0039946100000000 ] - [ -0.0027987900000000, 0.0000853800000000, 0.0034570900000000 ] - [ -0.0030030500000000, 0.0000755800000000, 0.0039946100000000 ] - [ 0.0020692300000000, 0.0006417500000000, -0.0066416800000000 ] - [ 0.0029920500000000, 0.0001308300000000, -0.0052499700000000 ] - [ 0.0025775300000000, 0.0000000000000000, -0.0051942800000000 ] - [ 0.0030414400000000, 0.0000000000000000, -0.0051417700000000 ] - [ 0.0020692300000000, -0.0006417500000000, -0.0066416800000000 ] - [ 0.0029920500000000, -0.0001308300000000, -0.0052499700000000 ] - [ -0.0029082400000000, 0.0000000000000000, -0.0038713600000000 ] - [ -0.0027156500000000, 0.0000000000000000, 0.0053065400000000 ] - [ -0.0028093400000000, -0.0002279100000000, -0.0042159700000000 ] - [ -0.0039197400000000, -0.0006246100000000, -0.0034189200000000 ] - [ -0.0028093400000000, 0.0002279100000000, -0.0042159700000000 ] - [ -0.0039197400000000, 0.0006246100000000, -0.0034189200000000 ] - [ -0.0009501100000000, -0.0056552200000000, 0.0137501000000000 ] - [ 0.0025770300000000, 0.0001685700000000, 0.0053252300000000 ] - [ 0.0020709300000000, 0.0000000000000000, 0.0056577100000000 ] - [ 0.0029207200000000, 0.0000000000000000, 0.0049725000000000 ] - [ -0.0009501100000000, 0.0056552200000000, 0.0137501000000000 ] - [ 0.0025770300000000, -0.0001685700000000, 0.0053252300000000 ] - [ 0.0105776600000000, 0.0000000000000000, -0.0926602800000000 ] - [ 0.0037627400000000, 0.0000000000000000, -0.0072505400000000 ] - [ 0.0080921100000000, -0.0005443100000000, -0.0127224600000000 ] - [ 0.0035811500000000, 0.0000518600000000, -0.0073472200000000 ] - [ 0.0080921100000000, 0.0005443100000000, -0.0127224600000000 ] - [ 0.0035811500000000, -0.0000518600000000, -0.0073472200000000 ] - [ -0.0065955000000000, -0.0016104900000000, 0.0038542300000000 ] - [ -0.0007919200000000, 0.0052599900000000, -0.0006189900000000 ] - [ -0.0040636800000000, 0.0000000000000000, 0.0059287800000000 ] - [ -0.0028261100000000, 0.0000000000000000, 0.0051338500000000 ] - [ -0.0065955000000000, 0.0016104900000000, 0.0038542300000000 ] - [ -0.0007919200000000, -0.0052599900000000, -0.0006189900000000 ] - [ 0.0046686600000000, 0.0000000000000000, 0.0080901800000000 ] - [ 0.0034762300000000, 0.0000000000000000, 0.0080892100000000 ] - [ 0.0044210900000000, -0.0003342300000000, 0.0075980100000000 ] - [ 0.0037979700000000, 0.0000750600000000, 0.0075980100000000 ] - [ 0.0044210900000000, 0.0003342300000000, 0.0075980100000000 ] - [ 0.0037979700000000, -0.0000750600000000, 0.0075980100000000 ] - [ -0.0041114800000000, -0.0001993900000000, -0.0041512600000000 ] - [ -0.0037623500000000, -0.0000107800000000, -0.0058775000000000 ] - [ -0.0035333600000000, 0.0000000000000000, -0.0053703100000000 ] - [ -0.0037118900000000, 0.0000000000000000, -0.0060023100000000 ] - [ -0.0041114800000000, 0.0001993900000000, -0.0041512600000000 ] - [ -0.0037623500000000, 0.0000107800000000, -0.0058775000000000 ] - [ 0.0044030000000000, -0.0051939500000000, -0.0005148000000000 ] - [ 0.0077344700000000, -0.0002827800000000, -0.0050493500000000 ] - [ 0.0071892300000000, 0.0000000000000000, -0.0046777700000000 ] - [ 0.0076236700000000, 0.0000000000000000, -0.0050649100000000 ] - [ 0.0044030000000000, 0.0051939500000000, -0.0005148000000000 ] - [ 0.0077344700000000, 0.0002827800000000, -0.0050493500000000 ] - [ -0.0088838500000000, 0.0000000000000000, 0.0062546400000000 ] - [ -0.0061419100000000, 0.0000000000000000, 0.0093089600000000 ] - [ -0.0081103000000000, 0.0006537000000000, 0.0058132700000000 ] - [ -0.0069993700000000, 0.0007679600000000, 0.0057017400000000 ] - [ -0.0081103000000000, -0.0006537000000000, 0.0058132700000000 ] - [ -0.0069993700000000, -0.0007679600000000, 0.0057017400000000 ] - [ 0.0131094100000000, -0.0042877200000000, 0.0048996600000000 ] - [ 0.0051825500000000, -0.0003786700000000, 0.0059557300000000 ] - [ 0.0082347500000000, 0.0000000000000000, 0.0041544200000000 ] - [ 0.0069920600000000, 0.0000000000000000, 0.0047983400000000 ] - [ 0.0131094100000000, 0.0042877200000000, 0.0048996600000000 ] - [ 0.0051825500000000, 0.0003786700000000, 0.0059557300000000 ] - [ -0.0114438200000000, 0.0000000000000000, 0.0080400500000000 ] - [ -0.0068572400000000, 0.0000000000000000, -0.0051986400000000 ] - [ -0.0074382800000000, 0.0026553400000000, -0.0024191500000000 ] - [ -0.0070458200000000, 0.0003914000000000, -0.0053427300000000 ] - [ -0.0074382800000000, -0.0026553400000000, -0.0024191500000000 ] - [ -0.0070458200000000, -0.0003914000000000, -0.0053427300000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0121338800000000, 0.0000000000000000, -0.0132542500000000 ] - [ -0.0061463200000000, 0.0000000000000000, 0.0129375200000000 ] - [ -0.0059504100000000, -0.0016939000000000, 0.0129912800000000 ] - [ -0.0063792900000000, -0.0001067300000000, 0.0130399400000000 ] - [ -0.0059504100000000, 0.0016939000000000, 0.0129912800000000 ] - [ -0.0063792900000000, 0.0001067300000000, 0.0130399400000000 ] - [ 0.0045277600000000, 0.0005246600000000, -0.0121268200000000 ] - [ 0.0074001900000000, 0.0013942400000000, -0.0133078800000000 ] - [ 0.0057844000000000, 0.0000000000000000, -0.0131190000000000 ] - [ 0.0065558100000000, 0.0000000000000000, -0.0133287000000000 ] - [ 0.0045277600000000, -0.0005246600000000, -0.0121268200000000 ] - [ 0.0074001900000000, -0.0013942400000000, -0.0133078800000000 ] - [ -0.0047946000000000, 0.0000000000000000, -0.0130972600000000 ] - [ -0.0069857000000000, 0.0000000000000000, -0.0129910800000000 ] - [ -0.0058555500000000, -0.0006244600000000, -0.0130237500000000 ] - [ -0.0068524800000000, -0.0008151000000000, -0.0132518000000000 ] - [ -0.0058555500000000, 0.0006244600000000, -0.0130237500000000 ] - [ -0.0068524800000000, 0.0008151000000000, -0.0132518000000000 ] - [ 0.0065845100000000, 0.0012934100000000, 0.0153107900000000 ] - [ 0.0060244200000000, 0.0000492900000000, 0.0134883900000000 ] - [ 0.0066682300000000, 0.0000000000000000, 0.0137095500000000 ] - [ 0.0061104900000000, 0.0000000000000000, 0.0134253800000000 ] - [ 0.0065845100000000, -0.0012934100000000, 0.0153107900000000 ] - [ 0.0060244200000000, -0.0000492900000000, 0.0134883900000000 ] - [ 0.0042431800000000, -0.0107157300000000, -0.0113153300000000 ] - [ 0.0003458600000000, -0.0000281700000000, 0.0002236000000000 ] - [ 0.0003360000000000, 0.0000000000000000, -0.0000675000000000 ] - [ 0.0000768100000000, 0.0000000000000000, 0.0000649700000000 ] - [ 0.0042431800000000, 0.0107157300000000, -0.0113153300000000 ] - [ 0.0003458600000000, 0.0000281700000000, 0.0002236000000000 ] - [ -0.0005904100000000, 0.0000000000000000, -0.0073019100000000 ] - [ -0.0002391800000000, 0.0000000000000000, -0.0023413700000000 ] - [ -0.0001203500000000, 0.0003336900000000, -0.0027620000000000 ] - [ -0.0006651400000000, -0.0003799500000000, -0.0018506200000000 ] - [ -0.0001203500000000, -0.0003336900000000, -0.0027620000000000 ] - [ -0.0006651400000000, 0.0003799500000000, -0.0018506200000000 ] - [ 0.0001828900000000, 0.0000396600000000, 0.0002367700000000 ] - [ 0.0003101700000000, -0.0000350500000000, 0.0004422200000000 ] - [ 0.0001735000000000, 0.0000000000000000, -0.0000750200000000 ] - [ 0.0001750700000000, 0.0000000000000000, -0.0000374900000000 ] - [ 0.0001828900000000, -0.0000396600000000, 0.0002367700000000 ] - [ 0.0003101700000000, 0.0000350500000000, 0.0004422200000000 ] - [ -0.0004805100000000, 0.0000000000000000, 0.0029311700000000 ] - [ 0.0001658300000000, 0.0000000000000000, 0.0011722700000000 ] - [ -0.0000294500000000, -0.0003705800000000, 0.0017556700000000 ] - [ 0.0000389500000000, 0.0000623600000000, 0.0010242100000000 ] - [ -0.0000294500000000, 0.0003705800000000, 0.0017556700000000 ] - [ 0.0000389500000000, -0.0000623600000000, 0.0010242100000000 ] - [ -0.0028166200000000, 0.0000000000000000, 0.0059719700000000 ] - [ -0.0025571300000000, 0.0000000000000000, 0.0052233200000000 ] - [ -0.0029458200000000, 0.0000919200000000, 0.0056993000000000 ] - [ -0.0027435800000000, 0.0000832800000000, 0.0051610400000000 ] - [ -0.0029458200000000, -0.0000919200000000, 0.0056993000000000 ] - [ -0.0027435800000000, -0.0000832800000000, 0.0051610400000000 ] - [ 0.0036809900000000, -0.0006499300000000, -0.0025092500000000 ] - [ 0.0027536100000000, -0.0001402200000000, -0.0039059600000000 ] - [ 0.0031631300000000, 0.0000000000000000, -0.0039699000000000 ] - [ 0.0026960100000000, 0.0000000000000000, -0.0040231000000000 ] - [ 0.0036809900000000, 0.0006499300000000, -0.0025092500000000 ] - [ 0.0027536100000000, 0.0001402200000000, -0.0039059600000000 ] - [ -0.0028343700000000, 0.0000000000000000, -0.0052891700000000 ] - [ -0.0026987700000000, 0.0000000000000000, -0.0138958000000000 ] - [ -0.0029392000000000, 0.0002386600000000, -0.0049381200000000 ] - [ -0.0018272800000000, 0.0006247700000000, -0.0057381800000000 ] - [ -0.0029392000000000, -0.0002386600000000, -0.0049381200000000 ] - [ -0.0018272800000000, -0.0006247700000000, -0.0057381800000000 ] - [ 0.0067599400000000, 0.0057584800000000, -0.0046256600000000 ] - [ 0.0031542800000000, -0.0001676500000000, 0.0038265700000000 ] - [ 0.0036656200000000, 0.0000000000000000, 0.0035087700000000 ] - [ 0.0028222400000000, 0.0000000000000000, 0.0041932400000000 ] - [ 0.0067599400000000, -0.0057584800000000, -0.0046256600000000 ] - [ 0.0031542800000000, 0.0001676500000000, 0.0038265700000000 ] - [ -0.0024141800000000, 0.0000000000000000, 0.0797631000000000 ] - [ 0.0038854900000000, 0.0000000000000000, -0.0058458500000000 ] - [ -0.0004472100000000, 0.0004960800000000, -0.0003716800000000 ] - [ 0.0040662300000000, -0.0000576200000000, -0.0057473400000000 ] - [ -0.0004472100000000, -0.0004960800000000, -0.0003716800000000 ] - [ 0.0040662300000000, 0.0000576200000000, -0.0057473400000000 ] - [ -0.0010490800000000, 0.0015841300000000, 0.0092186400000000 ] - [ -0.0068288900000000, -0.0052344100000000, 0.0136903800000000 ] - [ -0.0035734500000000, 0.0000000000000000, 0.0071693100000000 ] - [ -0.0048103600000000, 0.0000000000000000, 0.0079598500000000 ] - [ -0.0010490800000000, -0.0015841300000000, 0.0092186400000000 ] - [ -0.0068288900000000, 0.0052344100000000, 0.0136903800000000 ] - [ 0.0029663100000000, 0.0000000000000000, 0.0050013400000000 ] - [ 0.0041674500000000, 0.0000000000000000, 0.0050003900000000 ] - [ 0.0032163500000000, 0.0003338400000000, 0.0054947000000000 ] - [ 0.0038428400000000, -0.0000761900000000, 0.0054944200000000 ] - [ 0.0032163500000000, -0.0003338400000000, 0.0054947000000000 ] - [ 0.0038428400000000, 0.0000761900000000, 0.0054944200000000 ] - [ -0.0035302400000000, 0.0002006000000000, -0.0089402300000000 ] - [ -0.0038772600000000, 0.0000107100000000, -0.0072182000000000 ] - [ -0.0041052300000000, 0.0000000000000000, -0.0077231700000000 ] - [ -0.0039266900000000, 0.0000000000000000, -0.0070921100000000 ] - [ -0.0035302400000000, -0.0002006000000000, -0.0089402300000000 ] - [ -0.0038772600000000, -0.0000107100000000, -0.0072182000000000 ] - [ 0.0105268000000000, 0.0052371400000000, -0.0096982100000000 ] - [ 0.0071641000000000, 0.0002818700000000, -0.0051178100000000 ] - [ 0.0077123000000000, 0.0000000000000000, -0.0054969600000000 ] - [ 0.0072747100000000, 0.0000000000000000, -0.0051073300000000 ] - [ 0.0105268000000000, -0.0052371400000000, -0.0096982100000000 ] - [ 0.0071641000000000, -0.0002818700000000, -0.0051178100000000 ] - [ -0.0060190600000000, 0.0000000000000000, 0.0039175500000000 ] - [ -0.0087514700000000, 0.0000000000000000, 0.0008627900000000 ] - [ -0.0067873100000000, -0.0006498400000000, 0.0043568600000000 ] - [ -0.0078960600000000, -0.0007640600000000, 0.0044721100000000 ] - [ -0.0067873100000000, 0.0006498400000000, 0.0043568600000000 ] - [ -0.0078960600000000, 0.0007640600000000, 0.0044721100000000 ] - [ 0.0017522700000000, 0.0043000900000000, 0.0052970100000000 ] - [ 0.0097108900000000, 0.0003778200000000, 0.0042248100000000 ] - [ 0.0066642400000000, 0.0000000000000000, 0.0060203300000000 ] - [ 0.0079068600000000, 0.0000000000000000, 0.0053746100000000 ] - [ 0.0017522700000000, -0.0043000900000000, 0.0052970100000000 ] - [ 0.0097108900000000, -0.0003778200000000, 0.0042248100000000 ] - [ -0.0035233200000000, 0.0000000000000000, -0.0180049200000000 ] - [ -0.0080399400000000, 0.0000000000000000, -0.0049755400000000 ] - [ -0.0074753300000000, -0.0026388000000000, -0.0077545200000000 ] - [ -0.0078509600000000, -0.0003882300000000, -0.0048303700000000 ] - [ -0.0074753300000000, 0.0026388000000000, -0.0077545200000000 ] - [ -0.0078509600000000, 0.0003882300000000, -0.0048303700000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0076042600000000, 0.0105762300000000, 0.0075236600000000 ] - [ -0.0079300700000000, 0.0001584700000000, 0.0133142900000000 ] - [ 0.0076042600000000, -0.0105762300000000, 0.0075236600000000 ] - [ -0.0079300700000000, -0.0001584700000000, 0.0133142900000000 ] - [ -0.0055268200000000, 0.0000000000000000, 0.0130237400000000 ] - [ -0.0074783900000000, 0.0000000000000000, 0.0135437100000000 ] - [ 0.0065693000000000, 0.0000000000000000, -0.0133953900000000 ] - [ 0.0061817400000000, 0.0000000000000000, -0.0133448200000000 ] - [ 0.0064284100000000, 0.0000943700000000, -0.0133913500000000 ] - [ 0.0062217200000000, 0.0000106500000000, -0.0132784400000000 ] - [ 0.0064284100000000, -0.0000943700000000, -0.0133913500000000 ] - [ 0.0062217200000000, -0.0000106500000000, -0.0132784400000000 ] - [ -0.0083060300000000, -0.0009929400000000, -0.0132886200000000 ] - [ 0.0040420800000000, -0.0028589100000000, -0.0109972800000000 ] - [ -0.0083060300000000, 0.0009929400000000, -0.0132886200000000 ] - [ 0.0040420800000000, 0.0028589100000000, -0.0109972800000000 ] - [ -0.0069425100000000, 0.0000000000000000, -0.0136319500000000 ] - [ -0.0053247100000000, 0.0000000000000000, -0.0130699000000000 ] - [ 0.0068529400000000, 0.0000000000000000, 0.0130902800000000 ] - [ 0.0056907000000000, 0.0000000000000000, 0.0130172800000000 ] - [ 0.0066233800000000, 0.0000039700000000, 0.0133597900000000 ] - [ 0.0059688100000000, -0.0000328800000000, 0.0132778700000000 ] - [ 0.0066233800000000, -0.0000039700000000, 0.0133597900000000 ] - [ 0.0059688100000000, 0.0000328800000000, 0.0132778700000000 ] - [ 0.0007921400000000, 0.0000000000000000, 0.0006245300000000 ] - [ -0.0003030100000000, 0.0000000000000000, 0.0006520900000000 ] - [ 0.0004695700000000, 0.0000867800000000, 0.0006812500000000 ] - [ -0.0001701100000000, -0.0001754100000000, 0.0005895500000000 ] - [ 0.0004695700000000, -0.0000867800000000, 0.0006812500000000 ] - [ -0.0001701100000000, 0.0001754100000000, 0.0005895500000000 ] - [ -0.0010443100000000, -0.0004324700000000, 0.0010909400000000 ] - [ -0.0006149600000000, 0.0003242700000000, -0.0020593400000000 ] - [ -0.0010443100000000, 0.0004324700000000, 0.0010909400000000 ] - [ -0.0006149600000000, -0.0003242700000000, -0.0020593400000000 ] - [ -0.0000913800000000, 0.0000000000000000, -0.0003133600000000 ] - [ 0.0001620900000000, 0.0000000000000000, -0.0015155600000000 ] - [ -0.0011298900000000, 0.0000000000000000, -0.0019937200000000 ] - [ 0.0006703100000000, 0.0000000000000000, -0.0000787200000000 ] - [ -0.0002981500000000, 0.0006137700000000, -0.0013686600000000 ] - [ 0.0005530700000000, -0.0001121400000000, -0.0007242000000000 ] - [ -0.0002981500000000, -0.0006137700000000, -0.0013686600000000 ] - [ 0.0005530700000000, 0.0001121400000000, -0.0007242000000000 ] - [ 0.0040806500000000, 0.0009222500000000, 0.0029942400000000 ] - [ -0.0011386900000000, 0.0000495900000000, 0.0006211100000000 ] - [ 0.0040806500000000, -0.0009222500000000, 0.0029942400000000 ] - [ -0.0011386900000000, -0.0000495900000000, 0.0006211100000000 ] - [ 0.0002242800000000, 0.0000000000000000, 0.0005844700000000 ] - [ -0.0007698400000000, 0.0000000000000000, 0.0007975500000000 ] - [ -0.0019651800000000, -0.0005136500000000, 0.0038548200000000 ] - [ -0.0034956500000000, 0.0000244000000000, 0.0051529100000000 ] - [ -0.0019651800000000, 0.0005136500000000, 0.0038548200000000 ] - [ -0.0034956500000000, -0.0000244000000000, 0.0051529100000000 ] - [ -0.0019093700000000, 0.0000000000000000, 0.0044673500000000 ] - [ -0.0031463000000000, 0.0000000000000000, 0.0048488400000000 ] - [ 0.0047176500000000, 0.0000000000000000, -0.0068490000000000 ] - [ 0.0011896200000000, 0.0000000000000000, -0.0035234600000000 ] - [ 0.0034428900000000, 0.0007109100000000, -0.0054977200000000 ] - [ 0.0016636300000000, -0.0006685200000000, -0.0037244400000000 ] - [ 0.0034428900000000, -0.0007109100000000, -0.0054977200000000 ] - [ 0.0016636300000000, 0.0006685200000000, -0.0037244400000000 ] - [ -0.0036957200000000, -0.0000497700000000, -0.0042628500000000 ] - [ -0.0022545000000000, 0.0002492400000000, -0.0048362500000000 ] - [ -0.0036957200000000, 0.0000497700000000, -0.0042628500000000 ] - [ -0.0022545000000000, -0.0002492400000000, -0.0048362500000000 ] - [ -0.0035154000000000, 0.0000000000000000, -0.0043847500000000 ] - [ -0.0025479600000000, 0.0000000000000000, -0.0048412000000000 ] - [ 0.0084825400000000, 0.0000000000000000, 0.0036294000000000 ] - [ 0.0018222000000000, 0.0000000000000000, 0.0046512000000000 ] - [ 0.0049998000000000, -0.0001243400000000, 0.0040110400000000 ] - [ 0.0021262300000000, 0.0000624700000000, 0.0046691900000000 ] - [ 0.0049998000000000, 0.0001243400000000, 0.0040110400000000 ] - [ 0.0021262300000000, -0.0000624700000000, 0.0046691900000000 ] - [ -0.0004104400000000, -0.0019161900000000, -0.0096046200000000 ] - [ 0.0049576200000000, 0.0000918000000000, -0.0062611900000000 ] - [ -0.0004104400000000, 0.0019161900000000, -0.0096046200000000 ] - [ 0.0049576200000000, -0.0000918000000000, -0.0062611900000000 ] - [ 0.0026632600000000, 0.0000000000000000, -0.0068090400000000 ] - [ 0.0045364100000000, 0.0000000000000000, -0.0063738500000000 ] - [ -0.0029291700000000, 0.0000000000000000, 0.0051185200000000 ] - [ -0.0030087100000000, 0.0000000000000000, 0.0078501100000000 ] - [ -0.0032728700000000, -0.0005873700000000, 0.0058848000000000 ] - [ -0.0040978200000000, 0.0002522300000000, 0.0069986000000000 ] - [ -0.0032728700000000, 0.0005873700000000, 0.0058848000000000 ] - [ -0.0040978200000000, -0.0002522300000000, 0.0069986000000000 ] - [ 0.0069864300000000, 0.0039824200000000, 0.0088020200000000 ] - [ 0.0054752100000000, -0.0023325900000000, 0.0008425700000000 ] - [ 0.0069864300000000, -0.0039824200000000, 0.0088020200000000 ] - [ 0.0054752100000000, 0.0023325900000000, 0.0008425700000000 ] - [ 0.0043029400000000, 0.0000000000000000, 0.0070072400000000 ] - [ 0.0032672700000000, 0.0000000000000000, 0.0057574700000000 ] - [ -0.0080346900000000, 0.0000000000000000, -0.0025752100000000 ] - [ -0.0023093800000000, 0.0000000000000000, -0.0071438200000000 ] - [ -0.0050359400000000, 0.0004583100000000, -0.0065572500000000 ] - [ -0.0029027400000000, -0.0000693400000000, -0.0069509300000000 ] - [ -0.0050359400000000, -0.0004583100000000, -0.0065572500000000 ] - [ -0.0029027400000000, 0.0000693400000000, -0.0069509300000000 ] - [ -0.0685276700000000, 0.0000000000000000, 0.0056551600000000 ] - [ 0.0096646500000000, 0.0000000000000000, -0.0052109000000000 ] - [ 0.0005415500000000, -0.0004265100000000, -0.0032663600000000 ] - [ 0.0090435800000000, -0.0003625500000000, -0.0052356000000000 ] - [ 0.0005415500000000, 0.0004265100000000, -0.0032663600000000 ] - [ 0.0090435800000000, 0.0003625500000000, -0.0052356000000000 ] - [ -0.0075162700000000, 0.0002809000000000, 0.0054950000000000 ] - [ -0.0075400000000000, -0.0001522800000000, 0.0048567300000000 ] - [ -0.0075162700000000, -0.0002809000000000, 0.0054950000000000 ] - [ -0.0075400000000000, 0.0001522800000000, 0.0048567300000000 ] - [ -0.0075545100000000, 0.0000000000000000, 0.0052358000000000 ] - [ -0.0075224500000000, 0.0000000000000000, 0.0050099000000000 ] - [ 0.0181567200000000, 0.0000000000000000, -0.0000518900000000 ] - [ 0.0183348900000000, 0.0000000000000000, 0.0112193400000000 ] - [ 0.0099864900000000, -0.0021715800000000, 0.0048597600000000 ] - [ 0.0099939200000000, 0.0031902500000000, 0.0071852300000000 ] - [ 0.0099864900000000, 0.0021715800000000, 0.0048597600000000 ] - [ 0.0099939200000000, -0.0031902500000000, 0.0071852300000000 ] - [ -0.0079118900000000, 0.0000066600000000, -0.0048770400000000 ] - [ -0.0069462500000000, 0.0000711900000000, -0.0051000500000000 ] - [ -0.0079118900000000, -0.0000066600000000, -0.0048770400000000 ] - [ -0.0069462500000000, -0.0000711900000000, -0.0051000500000000 ] - [ -0.0078327900000000, 0.0000000000000000, -0.0051836400000000 ] - [ -0.0072001300000000, 0.0000000000000000, -0.0050601800000000 ]- atom: 97 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0203661400000000, -0.0110031600000000, 0.0192448400000000 ] - [ -0.0046088800000000, -0.0001846000000000, 0.0132380800000000 ] - [ -0.0203661400000000, 0.0110031600000000, 0.0192448400000000 ] - [ -0.0046088800000000, 0.0001846000000000, 0.0132380800000000 ] - [ -0.0069858700000000, 0.0000000000000000, 0.0135391800000000 ] - [ -0.0050362000000000, 0.0000000000000000, 0.0130226500000000 ] - [ 0.0059485600000000, 0.0000000000000000, -0.0131737500000000 ] - [ 0.0063377200000000, 0.0000000000000000, -0.0132174100000000 ] - [ 0.0061099100000000, -0.0001242700000000, -0.0131631600000000 ] - [ 0.0063165400000000, -0.0000404600000000, -0.0132773300000000 ] - [ 0.0061099100000000, 0.0001242700000000, -0.0131631600000000 ] - [ 0.0063165400000000, 0.0000404600000000, -0.0132773300000000 ] - [ -0.0042145800000000, 0.0009741600000000, -0.0132664400000000 ] - [ -0.0161740300000000, 0.0024701400000000, -0.0154630200000000 ] - [ -0.0042145800000000, -0.0009741600000000, -0.0132664400000000 ] - [ -0.0161740300000000, -0.0024701400000000, -0.0154630200000000 ] - [ -0.0055783600000000, 0.0000000000000000, -0.0129393300000000 ] - [ -0.0071907800000000, 0.0000000000000000, -0.0134941500000000 ] - [ 0.0056630100000000, 0.0000000000000000, 0.0134744100000000 ] - [ 0.0068264600000000, 0.0000000000000000, 0.0135500200000000 ] - [ 0.0059115000000000, -0.0000332600000000, 0.0131899200000000 ] - [ 0.0065672500000000, 0.0000037900000000, 0.0132744600000000 ] - [ 0.0059115000000000, 0.0000332600000000, 0.0131899200000000 ] - [ 0.0065672500000000, -0.0000037900000000, 0.0132744600000000 ] - [ -0.0005954100000000, 0.0000000000000000, 0.0008701300000000 ] - [ 0.0005003100000000, 0.0000000000000000, 0.0008453900000000 ] - [ -0.0002664000000000, -0.0001021200000000, 0.0007962900000000 ] - [ 0.0003725000000000, 0.0001581300000000, 0.0008895500000000 ] - [ -0.0002664000000000, 0.0001021200000000, 0.0007962900000000 ] - [ 0.0003725000000000, -0.0001581300000000, 0.0008895500000000 ] - [ 0.0008440000000000, 0.0004256700000000, -0.0025787800000000 ] - [ 0.0004027800000000, -0.0003360700000000, 0.0005623400000000 ] - [ 0.0008440000000000, -0.0004256700000000, -0.0025787800000000 ] - [ 0.0004027800000000, 0.0003360700000000, 0.0005623400000000 ] - [ -0.0001022100000000, 0.0000000000000000, -0.0011840200000000 ] - [ -0.0003601200000000, 0.0000000000000000, 0.0000205500000000 ] - [ 0.0013258400000000, 0.0000000000000000, 0.0004902400000000 ] - [ -0.0004793600000000, 0.0000000000000000, -0.0014128500000000 ] - [ 0.0004998100000000, -0.0006332100000000, -0.0001120500000000 ] - [ -0.0003435800000000, 0.0001073500000000, -0.0007633500000000 ] - [ 0.0004998100000000, 0.0006332100000000, -0.0001120500000000 ] - [ -0.0003435800000000, -0.0001073500000000, -0.0007633500000000 ] - [ -0.0042819000000000, -0.0009531200000000, -0.0015408900000000 ] - [ 0.0009370800000000, -0.0000611500000000, 0.0008621900000000 ] - [ -0.0042819000000000, 0.0009531200000000, -0.0015408900000000 ] - [ 0.0009370800000000, 0.0000611500000000, 0.0008621900000000 ] - [ -0.0004150200000000, 0.0000000000000000, 0.0009220300000000 ] - [ 0.0005743500000000, 0.0000000000000000, 0.0007021500000000 ] - [ -0.0037875300000000, 0.0005013200000000, 0.0053174900000000 ] - [ -0.0022402200000000, -0.0000393800000000, 0.0040147100000000 ] - [ -0.0037875300000000, -0.0005013200000000, 0.0053174900000000 ] - [ -0.0022402200000000, 0.0000393800000000, 0.0040147100000000 ] - [ -0.0038539100000000, 0.0000000000000000, 0.0046708600000000 ] - [ -0.0025981600000000, 0.0000000000000000, 0.0042944900000000 ] - [ 0.0006223700000000, 0.0000000000000000, -0.0024578500000000 ] - [ 0.0045520200000000, 0.0000000000000000, -0.0056147900000000 ] - [ 0.0022868500000000, -0.0007300100000000, -0.0036657300000000 ] - [ 0.0040758500000000, 0.0006502300000000, -0.0054400800000000 ] - [ 0.0022868500000000, 0.0007300100000000, -0.0036657300000000 ] - [ 0.0040758500000000, -0.0006502300000000, -0.0054400800000000 ] - [ -0.0020417500000000, 0.0000330300000000, -0.0049058600000000 ] - [ -0.0034862000000000, -0.0002696400000000, -0.0043310000000000 ] - [ -0.0020417500000000, -0.0000330300000000, -0.0049058600000000 ] - [ -0.0034862000000000, 0.0002696400000000, -0.0043310000000000 ] - [ -0.0022365800000000, 0.0000000000000000, -0.0047605200000000 ] - [ -0.0032031200000000, 0.0000000000000000, -0.0043083800000000 ] - [ -0.0026827000000000, 0.0000000000000000, 0.0055779200000000 ] - [ 0.0039286100000000, 0.0000000000000000, 0.0044914300000000 ] - [ 0.0007414000000000, 0.0000980800000000, 0.0051399000000000 ] - [ 0.0036104600000000, -0.0000808400000000, 0.0044973600000000 ] - [ 0.0007414000000000, -0.0000980800000000, 0.0051399000000000 ] - [ 0.0036104600000000, 0.0000808400000000, 0.0044973600000000 ] - [ 0.0080535900000000, 0.0019271900000000, -0.0034812600000000 ] - [ 0.0026839400000000, -0.0000923300000000, -0.0068315300000000 ] - [ 0.0080535900000000, -0.0019271900000000, -0.0034812600000000 ] - [ 0.0026839400000000, 0.0000923300000000, -0.0068315300000000 ] - [ 0.0049653100000000, 0.0000000000000000, -0.0062862100000000 ] - [ 0.0031046000000000, 0.0000000000000000, -0.0067227300000000 ] - [ -0.0047147500000000, 0.0000000000000000, 0.0079834300000000 ] - [ -0.0046439300000000, 0.0000000000000000, 0.0052407800000000 ] - [ -0.0043655900000000, 0.0005909000000000, 0.0072078200000000 ] - [ -0.0035416400000000, -0.0002488100000000, 0.0061021800000000 ] - [ -0.0043655900000000, -0.0005909000000000, 0.0072078200000000 ] - [ -0.0035416400000000, 0.0002488100000000, 0.0061021800000000 ] - [ 0.0006265700000000, -0.0040017000000000, 0.0042736000000000 ] - [ 0.0021628800000000, 0.0023042800000000, 0.0121998900000000 ] - [ 0.0006265700000000, 0.0040017000000000, 0.0042736000000000 ] - [ 0.0021628800000000, -0.0023042800000000, 0.0121998900000000 ] - [ 0.0033394100000000, 0.0000000000000000, 0.0060925500000000 ] - [ 0.0043651100000000, 0.0000000000000000, 0.0073281900000000 ] - [ 0.0004748400000000, 0.0000000000000000, -0.0104950500000000 ] - [ -0.0053307300000000, 0.0000000000000000, -0.0059612100000000 ] - [ -0.0025756900000000, -0.0004757200000000, -0.0065197900000000 ] - [ -0.0047381700000000, 0.0000735200000000, -0.0061458600000000 ] - [ -0.0025756900000000, 0.0004757200000000, -0.0065197900000000 ] - [ -0.0047381700000000, -0.0000735200000000, -0.0061458600000000 ] - [ 0.0833523000000000, 0.0000000000000000, -0.0163445200000000 ] - [ 0.0052352300000000, 0.0000000000000000, -0.0049606900000000 ] - [ 0.0143325400000000, 0.0003949700000000, -0.0069264100000000 ] - [ 0.0058541400000000, 0.0003644400000000, -0.0049387200000000 ] - [ 0.0143325400000000, -0.0003949700000000, -0.0069264100000000 ] - [ 0.0058541400000000, -0.0003644400000000, -0.0049387200000000 ] - [ -0.0073834300000000, -0.0002866100000000, 0.0046820100000000 ] - [ -0.0073582800000000, 0.0001437800000000, 0.0053220400000000 ] - [ -0.0073834300000000, 0.0002866100000000, 0.0046820100000000 ] - [ -0.0073582800000000, -0.0001437800000000, 0.0053220400000000 ] - [ -0.0073391900000000, 0.0000000000000000, 0.0049386900000000 ] - [ -0.0073739800000000, 0.0000000000000000, 0.0051700700000000 ] - [ -0.0034316700000000, 0.0000000000000000, 0.0103216400000000 ] - [ -0.0032541800000000, 0.0000000000000000, -0.0009376500000000 ] - [ 0.0049205600000000, 0.0021725800000000, 0.0053236400000000 ] - [ 0.0049278400000000, -0.0031793600000000, 0.0029845200000000 ] - [ 0.0049205600000000, -0.0021725800000000, 0.0053236400000000 ] - [ 0.0049278400000000, 0.0031793600000000, 0.0029845200000000 ] - [ -0.0069842500000000, -0.0000137200000000, -0.0052944000000000 ] - [ -0.0079544000000000, -0.0000766000000000, -0.0050699400000000 ] - [ -0.0069842500000000, 0.0000137200000000, -0.0052944000000000 ] - [ -0.0079544000000000, 0.0000766000000000, -0.0050699400000000 ] - [ -0.0070627200000000, 0.0000000000000000, -0.0049825100000000 ] - [ -0.0076977800000000, 0.0000000000000000, -0.0051076900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0033996500000000, 0.0156262800000000, 0.0069824100000000 ] - [ -0.0054301700000000, 0.0004023700000000, 0.0134872100000000 ] - [ -0.0163954800000000, 0.0162140700000000, 0.0198798800000000 ] - [ -0.0071054000000000, 0.0004297800000000, 0.0130636600000000 ] - [ -0.0062555500000000, -0.0041829800000000, 0.0132808500000000 ] - [ -0.0062567700000000, -0.0009890900000000, 0.0132828600000000 ] - [ 0.0062577400000000, 0.0003314300000000, -0.0132834900000000 ] - [ 0.0062582900000000, 0.0002546000000000, -0.0132791800000000 ] - [ 0.0063354300000000, -0.0001736900000000, -0.0134778200000000 ] - [ 0.0062214000000000, -0.0001483700000000, -0.0133550900000000 ] - [ 0.0062015800000000, -0.0001447800000000, -0.0130769800000000 ] - [ 0.0063144900000000, -0.0001185900000000, -0.0131981000000000 ] - [ -0.0071104800000000, 0.0007538000000000, -0.0133285500000000 ] - [ -0.0089397100000000, 0.0076029200000000, -0.0142750700000000 ] - [ -0.0054170600000000, 0.0007822900000000, -0.0132174000000000 ] - [ -0.0032494700000000, 0.0079767900000000, -0.0122209300000000 ] - [ -0.0062566400000000, -0.0016893000000000, -0.0132840300000000 ] - [ -0.0062599200000000, -0.0031839100000000, -0.0132827700000000 ] - [ 0.0062581400000000, 0.0002633600000000, 0.0132820600000000 ] - [ 0.0062557700000000, 0.0002940800000000, 0.0132817300000000 ] - [ 0.0062837000000000, -0.0001009200000000, 0.0137627600000000 ] - [ 0.0063151200000000, -0.0001808900000000, 0.0133600100000000 ] - [ 0.0062522300000000, -0.0000726900000000, 0.0127911800000000 ] - [ 0.0062200800000000, -0.0001519200000000, 0.0131916300000000 ] - [ 0.0000962900000000, 0.0010045900000000, 0.0007486700000000 ] - [ 0.0000991300000000, 0.0003810100000000, 0.0007487900000000 ] - [ 0.0002393100000000, -0.0005282900000000, 0.0004454000000000 ] - [ 0.0000068800000000, -0.0002440900000000, 0.0008165200000000 ] - [ -0.0000379400000000, -0.0005147200000000, 0.0010331300000000 ] - [ 0.0001954100000000, -0.0002296900000000, 0.0006637400000000 ] - [ -0.0020363200000000, 0.0005169900000000, 0.0017932200000000 ] - [ 0.0001062400000000, 0.0005896300000000, -0.0000154200000000 ] - [ 0.0018471800000000, 0.0005229900000000, -0.0032917800000000 ] - [ -0.0003085100000000, 0.0006075700000000, -0.0014712500000000 ] - [ -0.0000961600000000, -0.0009006300000000, -0.0007509000000000 ] - [ -0.0000986400000000, -0.0011994400000000, -0.0007468500000000 ] - [ 0.0000935300000000, 0.0002887300000000, -0.0007554200000000 ] - [ 0.0000930900000000, 0.0030594200000000, -0.0007398700000000 ] - [ 0.0001000600000000, -0.0000629300000000, -0.0008611300000000 ] - [ -0.0002891900000000, -0.0015541400000000, -0.0000567200000000 ] - [ 0.0001015700000000, -0.0000516400000000, -0.0006216200000000 ] - [ 0.0004951400000000, -0.0015436500000000, -0.0014279200000000 ] - [ -0.0003935300000000, 0.0096001200000000, 0.0043461700000000 ] - [ -0.0002319600000000, 0.0001430300000000, 0.0005163600000000 ] - [ 0.0001861000000000, 0.0099802400000000, -0.0032405000000000 ] - [ 0.0000279600000000, 0.0001566300000000, 0.0009658800000000 ] - [ -0.0000978400000000, -0.0031722200000000, 0.0007517600000000 ] - [ -0.0000964500000000, -0.0003761200000000, 0.0007495700000000 ] - [ -0.0036291600000000, 0.0004835200000000, 0.0039757700000000 ] - [ -0.0025613200000000, 0.0001885600000000, 0.0039801200000000 ] - [ -0.0021011800000000, 0.0005006300000000, 0.0051931900000000 ] - [ -0.0031809100000000, 0.0002029400000000, 0.0051911300000000 ] - [ -0.0028780300000000, -0.0013564600000000, 0.0045725100000000 ] - [ -0.0028741200000000, -0.0004571300000000, 0.0045720000000000 ] - [ 0.0028433100000000, 0.0036825100000000, -0.0045883000000000 ] - [ 0.0028690000000000, 0.0021495400000000, -0.0045670300000000 ] - [ 0.0047229600000000, -0.0010726400000000, -0.0035388600000000 ] - [ 0.0020260800000000, -0.0010683600000000, -0.0040215300000000 ] - [ 0.0010272900000000, -0.0010571800000000, -0.0056176500000000 ] - [ 0.0037159700000000, -0.0010522500000000, -0.0051515200000000 ] - [ -0.0031310800000000, 0.0001649600000000, -0.0042484900000000 ] - [ -0.0024579800000000, 0.0002424000000000, -0.0042772400000000 ] - [ -0.0026038900000000, 0.0001820200000000, -0.0049203600000000 ] - [ -0.0032852100000000, 0.0002645600000000, -0.0048886400000000 ] - [ -0.0028732800000000, -0.0003118200000000, -0.0045730100000000 ] - [ -0.0028762500000000, -0.0004171500000000, -0.0045733300000000 ] - [ 0.0028867400000000, 0.0044286500000000, 0.0046008900000000 ] - [ 0.0028772300000000, 0.0004433500000000, 0.0045717700000000 ] - [ 0.0026353200000000, -0.0010366900000000, 0.0029221900000000 ] - [ 0.0031444500000000, -0.0002416300000000, 0.0045321300000000 ] - [ 0.0031016400000000, -0.0010198900000000, 0.0062380800000000 ] - [ 0.0025947100000000, -0.0002240900000000, 0.0046360400000000 ] - [ 0.0017150700000000, -0.0012314400000000, -0.0117466600000000 ] - [ 0.0037030500000000, -0.0001769700000000, -0.0068287700000000 ] - [ 0.0059542400000000, -0.0012565300000000, -0.0013161100000000 ] - [ 0.0039331700000000, -0.0001782300000000, -0.0062640100000000 ] - [ 0.0038193200000000, 0.0018839600000000, -0.0065465700000000 ] - [ 0.0038196000000000, 0.0004197300000000, -0.0065480900000000 ] - [ -0.0038203500000000, -0.0021282700000000, 0.0065507700000000 ] - [ -0.0038312400000000, -0.0002126500000000, 0.0065381200000000 ] - [ -0.0043457300000000, 0.0010347100000000, 0.0072005100000000 ] - [ -0.0032620800000000, 0.0003552600000000, 0.0073136900000000 ] - [ -0.0032975200000000, 0.0010295600000000, 0.0058969000000000 ] - [ -0.0043762600000000, 0.0003541700000000, 0.0057816900000000 ] - [ 0.0049103000000000, -0.0007607400000000, 0.0069274900000000 ] - [ -0.0004406300000000, -0.0008367300000000, 0.0108409400000000 ] - [ 0.0027397800000000, -0.0007978100000000, 0.0061711000000000 ] - [ 0.0080851100000000, -0.0008367700000000, 0.0022535800000000 ] - [ 0.0038182400000000, 0.0016047400000000, 0.0065458900000000 ] - [ 0.0038219100000000, 0.0018928700000000, 0.0065466200000000 ] - [ -0.0038300800000000, -0.0089121100000000, -0.0065245700000000 ] - [ -0.0038169400000000, -0.0003338400000000, -0.0065510700000000 ] - [ -0.0056827800000000, 0.0040095200000000, -0.0092011100000000 ] - [ -0.0034729000000000, 0.0002144900000000, -0.0069361000000000 ] - [ -0.0019467700000000, 0.0039958400000000, -0.0039070900000000 ] - [ -0.0041669100000000, 0.0002105100000000, -0.0061564500000000 ] - [ 0.0075606500000000, -0.0908778500000000, -0.0051008800000000 ] - [ 0.0074491100000000, -0.0012168000000000, -0.0050853300000000 ] - [ 0.0078608400000000, 0.0163218300000000, -0.0054252100000000 ] - [ 0.0078114400000000, 0.0006177300000000, -0.0051786700000000 ] - [ 0.0070395400000000, 0.0160821200000000, -0.0047493800000000 ] - [ 0.0070843400000000, 0.0006205700000000, -0.0049943700000000 ] - [ -0.0071669400000000, -0.0001255500000000, 0.0051483200000000 ] - [ -0.0075981200000000, -0.0004702900000000, 0.0052843600000000 ] - [ -0.0077345300000000, -0.0001226500000000, 0.0050281000000000 ] - [ -0.0073020900000000, -0.0004607100000000, 0.0048830200000000 ] - [ -0.0074484900000000, 0.0002454400000000, 0.0050868800000000 ] - [ -0.0074479900000000, 0.0009705000000000, 0.0050865600000000 ] - [ 0.0074462700000000, -0.0088044400000000, 0.0050670800000000 ] - [ 0.0074240000000000, -0.0088045000000000, 0.0050887800000000 ] - [ 0.0042575600000000, 0.0041860700000000, 0.0051697500000000 ] - [ 0.0096264600000000, 0.0041832600000000, 0.0071502300000000 ] - [ 0.0106269300000000, 0.0041764300000000, 0.0050123100000000 ] - [ 0.0052825600000000, 0.0041794800000000, 0.0030156400000000 ] - [ -0.0074379900000000, -0.0003705100000000, -0.0049702700000000 ] - [ -0.0073753600000000, -0.0001030800000000, -0.0050032100000000 ] - [ -0.0074588900000000, -0.0003649000000000, -0.0052018000000000 ] - [ -0.0075232800000000, -0.0000995400000000, -0.0051695200000000 ] - [ -0.0074478900000000, 0.0007653600000000, -0.0050846800000000 ] - [ -0.0074482800000000, 0.0002423300000000, -0.0050849100000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0128696800000000, -0.0081283400000000, 0.0211360800000000 ] - [ -0.0063791900000000, 0.0000300800000000, 0.0136299500000000 ] - [ -0.0128696800000000, 0.0081283400000000, 0.0211360800000000 ] - [ -0.0063791900000000, -0.0000300800000000, 0.0136299500000000 ] - [ -0.0067156000000000, 0.0000000000000000, 0.0138802300000000 ] - [ -0.0060687900000000, 0.0000000000000000, 0.0134331800000000 ] - [ 0.0066569300000000, 0.0000000000000000, -0.0141998100000000 ] - [ 0.0061597900000000, 0.0000000000000000, -0.0146594600000000 ] - [ 0.0064320600000000, 0.0000826700000000, -0.0138429400000000 ] - [ 0.0063452900000000, -0.0001081600000000, -0.0138450000000000 ] - [ 0.0064320600000000, -0.0000826700000000, -0.0138429400000000 ] - [ 0.0063452900000000, 0.0001081600000000, -0.0138450000000000 ] - [ -0.0057015600000000, -0.0003345100000000, -0.0123389100000000 ] - [ -0.0030698600000000, -0.0015890500000000, -0.0091486800000000 ] - [ -0.0057015600000000, 0.0003345100000000, -0.0123389100000000 ] - [ -0.0030698600000000, 0.0015890500000000, -0.0091486800000000 ] - [ -0.0060191900000000, 0.0000000000000000, -0.0125319300000000 ] - [ -0.0063114200000000, 0.0000000000000000, -0.0128973800000000 ] - [ 0.0060229200000000, 0.0000000000000000, 0.0119959200000000 ] - [ 0.0059680500000000, 0.0000000000000000, 0.0128675300000000 ] - [ 0.0062150700000000, -0.0001235600000000, 0.0124745500000000 ] - [ 0.0061028100000000, -0.0000451800000000, 0.0129774200000000 ] - [ 0.0062150700000000, 0.0001235600000000, 0.0124745500000000 ] - [ 0.0061028100000000, 0.0000451800000000, 0.0129774200000000 ] - [ 0.0009590900000000, 0.0000000000000000, -0.0009141900000000 ] - [ -0.0003129000000000, 0.0000000000000000, 0.0003209700000000 ] - [ 0.0004243600000000, -0.0006971600000000, -0.0002666200000000 ] - [ 0.0000816700000000, -0.0001859700000000, 0.0001994100000000 ] - [ 0.0004243600000000, 0.0006971600000000, -0.0002666200000000 ] - [ 0.0000816700000000, 0.0001859700000000, 0.0001994100000000 ] - [ 0.0008732800000000, 0.0003395800000000, -0.0013950200000000 ] - [ -0.0012551900000000, 0.0010998200000000, -0.0003069400000000 ] - [ 0.0008732800000000, -0.0003395800000000, -0.0013950200000000 ] - [ -0.0012551900000000, -0.0010998200000000, -0.0003069400000000 ] - [ 0.0000247900000000, 0.0000000000000000, -0.0008747200000000 ] - [ -0.0004007600000000, 0.0000000000000000, -0.0003982000000000 ] - [ -0.0004228100000000, 0.0000000000000000, -0.0016744200000000 ] - [ 0.0007121900000000, 0.0000000000000000, -0.0020673500000000 ] - [ -0.0002813000000000, 0.0004068900000000, -0.0012584500000000 ] - [ 0.0006358000000000, 0.0010269800000000, -0.0019775100000000 ] - [ -0.0002813000000000, -0.0004068900000000, -0.0012584500000000 ] - [ 0.0006358000000000, -0.0010269800000000, -0.0019775100000000 ] - [ 0.0011043400000000, 0.0041340700000000, 0.0134309200000000 ] - [ -0.0001832200000000, -0.0000644200000000, 0.0012380400000000 ] - [ 0.0011043400000000, -0.0041340700000000, 0.0134309200000000 ] - [ -0.0001832200000000, 0.0000644200000000, 0.0012380400000000 ] - [ 0.0001057100000000, 0.0000000000000000, 0.0018149200000000 ] - [ -0.0000298200000000, 0.0000000000000000, 0.0011774000000000 ] - [ -0.0042831900000000, -0.0004842600000000, 0.0031353900000000 ] - [ -0.0024367800000000, -0.0000567900000000, 0.0042310200000000 ] - [ -0.0042831900000000, 0.0004842600000000, 0.0031353900000000 ] - [ -0.0024367800000000, 0.0000567900000000, 0.0042310200000000 ] - [ -0.0039544600000000, 0.0000000000000000, 0.0040246400000000 ] - [ -0.0023356300000000, 0.0000000000000000, 0.0044312700000000 ] - [ -0.0000376000000000, 0.0000000000000000, -0.0017480200000000 ] - [ 0.0033426300000000, 0.0000000000000000, -0.0035292400000000 ] - [ 0.0019299700000000, 0.0003466500000000, -0.0026907800000000 ] - [ 0.0029204000000000, 0.0001435200000000, -0.0039058000000000 ] - [ 0.0019299700000000, -0.0003466500000000, -0.0026907800000000 ] - [ 0.0029204000000000, -0.0001435200000000, -0.0039058000000000 ] - [ -0.0025408500000000, 0.0000707000000000, -0.0052049300000000 ] - [ -0.0031209600000000, 0.0007178200000000, -0.0065359100000000 ] - [ -0.0025408500000000, -0.0000707000000000, -0.0052049300000000 ] - [ -0.0031209600000000, -0.0007178200000000, -0.0065359100000000 ] - [ -0.0027078400000000, 0.0000000000000000, -0.0049707100000000 ] - [ -0.0029025600000000, 0.0000000000000000, -0.0051915200000000 ] - [ 0.0037722500000000, 0.0000000000000000, 0.0069541800000000 ] - [ 0.0030981400000000, 0.0000000000000000, 0.0048237300000000 ] - [ 0.0022944600000000, -0.0008830700000000, 0.0047243100000000 ] - [ 0.0031401100000000, -0.0000915100000000, 0.0047180500000000 ] - [ 0.0022944600000000, 0.0008830700000000, 0.0047243100000000 ] - [ 0.0031401100000000, 0.0000915100000000, 0.0047180500000000 ] - [ 0.0007078100000000, -0.0045480000000000, -0.0019311300000000 ] - [ 0.0041593100000000, -0.0000199300000000, -0.0065149000000000 ] - [ 0.0007078100000000, 0.0045480000000000, -0.0019311300000000 ] - [ 0.0041593100000000, 0.0000199300000000, -0.0065149000000000 ] - [ 0.0035521500000000, 0.0000000000000000, -0.0061419300000000 ] - [ 0.0038362900000000, 0.0000000000000000, -0.0065286200000000 ] - [ -0.0050123500000000, 0.0000000000000000, 0.0077155400000000 ] - [ -0.0001783500000000, 0.0000000000000000, 0.0107901700000000 ] - [ -0.0043891100000000, 0.0004479000000000, 0.0072740300000000 ] - [ -0.0034659700000000, 0.0006419100000000, 0.0071609400000000 ] - [ -0.0043891100000000, -0.0004479000000000, 0.0072740300000000 ] - [ -0.0034659700000000, -0.0006419100000000, 0.0071609400000000 ] - [ 0.0059178800000000, 0.0024698800000000, 0.0074119400000000 ] - [ -0.0011778900000000, 0.0018263400000000, 0.0063596100000000 ] - [ 0.0059178800000000, -0.0024698800000000, 0.0074119400000000 ] - [ -0.0011778900000000, -0.0018263400000000, 0.0063596100000000 ] - [ 0.0041463100000000, 0.0000000000000000, 0.0062586100000000 ] - [ 0.0030391200000000, 0.0000000000000000, 0.0056179000000000 ] - [ 0.0011141200000000, 0.0000000000000000, 0.0063633600000000 ] - [ -0.0038151700000000, 0.0000000000000000, -0.0066590200000000 ] - [ -0.0018131100000000, -0.0030370100000000, -0.0038883500000000 ] - [ -0.0038808400000000, -0.0000039600000000, -0.0068010700000000 ] - [ -0.0018131100000000, 0.0030370100000000, -0.0038883500000000 ] - [ -0.0038808400000000, 0.0000039600000000, -0.0068010700000000 ] - [ 0.0185740000000000, 0.0000000000000000, -0.0724970800000000 ] - [ 0.0073212400000000, 0.0000000000000000, -0.0057807100000000 ] - [ 0.0092822300000000, 0.0003186000000000, -0.0115770000000000 ] - [ 0.0072991300000000, 0.0000897200000000, -0.0054958000000000 ] - [ 0.0092822300000000, -0.0003186000000000, -0.0115770000000000 ] - [ 0.0072991300000000, -0.0000897200000000, -0.0054958000000000 ] - [ -0.0070463200000000, 0.0000570500000000, 0.0061159800000000 ] - [ -0.0076811000000000, 0.0001950000000000, 0.0070663500000000 ] - [ -0.0070463200000000, -0.0000570500000000, 0.0061159800000000 ] - [ -0.0076811000000000, -0.0001950000000000, 0.0070663500000000 ] - [ -0.0072999300000000, 0.0000000000000000, 0.0057656000000000 ] - [ -0.0075279000000000, 0.0000000000000000, 0.0064529500000000 ] - [ 0.0013662500000000, 0.0000000000000000, 0.0027128300000000 ] - [ 0.0126389500000000, 0.0000000000000000, 0.0026826000000000 ] - [ 0.0053535600000000, 0.0020637700000000, 0.0045913700000000 ] - [ 0.0076768300000000, 0.0000688200000000, 0.0045720100000000 ] - [ 0.0053535600000000, -0.0020637700000000, 0.0045913700000000 ] - [ 0.0076768300000000, -0.0000688200000000, 0.0045720100000000 ] - [ -0.0076575600000000, -0.0001211300000000, -0.0033437700000000 ] - [ -0.0074326900000000, -0.0000857300000000, -0.0043851100000000 ] - [ -0.0076575600000000, 0.0001211300000000, -0.0033437700000000 ] - [ -0.0074326900000000, 0.0000857300000000, -0.0043851100000000 ] - [ -0.0073469700000000, 0.0000000000000000, -0.0039751000000000 ] - [ -0.0074708000000000, 0.0000000000000000, -0.0044296300000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0001746500000000, 0.0079110600000000, 0.0054458300000000 ] - [ -0.0061474400000000, -0.0000585200000000, 0.0129255700000000 ] - [ 0.0001746500000000, -0.0079110600000000, 0.0054458300000000 ] - [ -0.0061474400000000, 0.0000585200000000, 0.0129255700000000 ] - [ -0.0057951000000000, 0.0000000000000000, 0.0126844400000000 ] - [ -0.0064418300000000, 0.0000000000000000, 0.0131328600000000 ] - [ 0.0058633300000000, 0.0000000000000000, -0.0123692200000000 ] - [ 0.0063536700000000, 0.0000000000000000, -0.0119055800000000 ] - [ 0.0061049900000000, -0.0001130600000000, -0.0127103300000000 ] - [ 0.0061887400000000, 0.0000775600000000, -0.0127078000000000 ] - [ 0.0061049900000000, 0.0001130600000000, -0.0127103300000000 ] - [ 0.0061887400000000, -0.0000775600000000, -0.0127078000000000 ] - [ -0.0068294300000000, 0.0003080500000000, -0.0142147700000000 ] - [ -0.0094327500000000, 0.0015438500000000, -0.0174130600000000 ] - [ -0.0068294300000000, -0.0003080500000000, -0.0142147700000000 ] - [ -0.0094327500000000, -0.0015438500000000, -0.0174130600000000 ] - [ -0.0064964300000000, 0.0000000000000000, -0.0140387700000000 ] - [ -0.0062069900000000, 0.0000000000000000, -0.0136701900000000 ] - [ 0.0064932600000000, 0.0000000000000000, 0.0145705900000000 ] - [ 0.0065447900000000, 0.0000000000000000, 0.0136947900000000 ] - [ 0.0063210000000000, 0.0000925200000000, 0.0140764300000000 ] - [ 0.0064328700000000, 0.0000163200000000, 0.0135734900000000 ] - [ 0.0063210000000000, -0.0000925200000000, 0.0140764300000000 ] - [ 0.0064328700000000, -0.0000163200000000, 0.0135734900000000 ] - [ -0.0007542900000000, 0.0000000000000000, 0.0024050300000000 ] - [ 0.0005048500000000, 0.0000000000000000, 0.0011785300000000 ] - [ -0.0002209800000000, 0.0006763200000000, 0.0017450200000000 ] - [ 0.0001197300000000, 0.0001696600000000, 0.0012797800000000 ] - [ -0.0002209800000000, -0.0006763200000000, 0.0017450200000000 ] - [ 0.0001197300000000, -0.0001696600000000, 0.0012797800000000 ] - [ -0.0010686500000000, -0.0003526600000000, -0.0000855200000000 ] - [ 0.0010321100000000, -0.0011004800000000, -0.0011679500000000 ] - [ -0.0010686500000000, 0.0003526600000000, -0.0000855200000000 ] - [ 0.0010321100000000, 0.0011004800000000, -0.0011679500000000 ] - [ -0.0002194500000000, 0.0000000000000000, -0.0006209300000000 ] - [ 0.0002047100000000, 0.0000000000000000, -0.0010909100000000 ] - [ 0.0006125800000000, 0.0000000000000000, 0.0001643500000000 ] - [ -0.0005188000000000, 0.0000000000000000, 0.0005726300000000 ] - [ 0.0004832600000000, -0.0004208900000000, -0.0002236700000000 ] - [ -0.0004316000000000, -0.0010441000000000, 0.0004966300000000 ] - [ 0.0004832600000000, 0.0004208900000000, -0.0002236700000000 ] - [ -0.0004316000000000, 0.0010441000000000, 0.0004966300000000 ] - [ -0.0013425000000000, -0.0045878000000000, -0.0124380600000000 ] - [ -0.0000181800000000, 0.0000502700000000, 0.0002424700000000 ] - [ -0.0013425000000000, 0.0045878000000000, -0.0124380600000000 ] - [ -0.0000181800000000, -0.0000502700000000, 0.0002424700000000 ] - [ -0.0003020200000000, 0.0000000000000000, -0.0003169700000000 ] - [ -0.0001613600000000, 0.0000000000000000, 0.0003200900000000 ] - [ -0.0014410400000000, 0.0004720900000000, 0.0060439300000000 ] - [ -0.0033012900000000, 0.0000410000000000, 0.0049330100000000 ] - [ -0.0014410400000000, -0.0004720900000000, 0.0060439300000000 ] - [ -0.0033012900000000, -0.0000410000000000, 0.0049330100000000 ] - [ -0.0018067300000000, 0.0000000000000000, 0.0051165500000000 ] - [ -0.0034147400000000, 0.0000000000000000, 0.0047105600000000 ] - [ 0.0056636900000000, 0.0000000000000000, -0.0074957900000000 ] - [ 0.0024070500000000, 0.0000000000000000, -0.0056236300000000 ] - [ 0.0038220400000000, -0.0003733200000000, -0.0064692000000000 ] - [ 0.0028220700000000, -0.0001571100000000, -0.0052713500000000 ] - [ 0.0038220400000000, 0.0003733200000000, -0.0064692000000000 ] - [ 0.0028220700000000, 0.0001571100000000, -0.0052713500000000 ] - [ -0.0031956600000000, -0.0000873000000000, -0.0039617900000000 ] - [ -0.0026223300000000, -0.0007307700000000, -0.0026417200000000 ] - [ -0.0031956600000000, 0.0000873000000000, -0.0039617900000000 ] - [ -0.0026223300000000, 0.0007307700000000, -0.0026417200000000 ] - [ -0.0030421200000000, 0.0000000000000000, -0.0041732000000000 ] - [ -0.0028480900000000, 0.0000000000000000, -0.0039518700000000 ] - [ 0.0021623400000000, 0.0000000000000000, 0.0026973700000000 ] - [ 0.0026538800000000, 0.0000000000000000, 0.0043249300000000 ] - [ 0.0034398000000000, 0.0008628600000000, 0.0044520800000000 ] - [ 0.0025974600000000, 0.0000739700000000, 0.0044510800000000 ] - [ 0.0034398000000000, -0.0008628600000000, 0.0044520800000000 ] - [ 0.0025974600000000, -0.0000739700000000, 0.0044510800000000 ] - [ 0.0068932300000000, 0.0044974800000000, -0.0111145700000000 ] - [ 0.0034828000000000, 0.0000222100000000, -0.0065832700000000 ] - [ 0.0068932300000000, -0.0044974800000000, -0.0111145700000000 ] - [ 0.0034828000000000, -0.0000222100000000, -0.0065832700000000 ] - [ 0.0040871900000000, 0.0000000000000000, -0.0069608100000000 ] - [ 0.0038039500000000, 0.0000000000000000, -0.0065706800000000 ] - [ -0.0026313400000000, 0.0000000000000000, 0.0053781800000000 ] - [ -0.0074379400000000, 0.0000000000000000, 0.0023435400000000 ] - [ -0.0032515400000000, -0.0004440100000000, 0.0058175100000000 ] - [ -0.0041727300000000, -0.0006333400000000, 0.0059312000000000 ] - [ -0.0032515400000000, 0.0004440100000000, 0.0058175100000000 ] - [ -0.0041727300000000, 0.0006333400000000, 0.0059312000000000 ] - [ 0.0017195300000000, -0.0024539700000000, 0.0056809600000000 ] - [ 0.0088546800000000, -0.0018365100000000, 0.0067575200000000 ] - [ 0.0017195300000000, 0.0024539700000000, 0.0056809600000000 ] - [ 0.0088546800000000, 0.0018365100000000, 0.0067575200000000 ] - [ 0.0034890000000000, 0.0000000000000000, 0.0068344800000000 ] - [ 0.0046075700000000, 0.0000000000000000, 0.0074839300000000 ] - [ -0.0088396000000000, 0.0000000000000000, -0.0196819600000000 ] - [ -0.0038260400000000, 0.0000000000000000, -0.0064357000000000 ] - [ -0.0058136400000000, 0.0030557600000000, -0.0092237200000000 ] - [ -0.0037601600000000, 0.0000058900000000, -0.0062885800000000 ] - [ -0.0058136400000000, -0.0030557600000000, -0.0092237200000000 ] - [ -0.0037601600000000, -0.0000058900000000, -0.0062885800000000 ] - [ -0.0034263800000000, 0.0000000000000000, 0.0629933500000000 ] - [ 0.0075713100000000, 0.0000000000000000, -0.0043901000000000 ] - [ 0.0056220200000000, -0.0003575000000000, 0.0014288800000000 ] - [ 0.0075957900000000, -0.0000946800000000, -0.0046775600000000 ] - [ 0.0056220200000000, 0.0003575000000000, 0.0014288800000000 ] - [ 0.0075957900000000, 0.0000946800000000, -0.0046775600000000 ] - [ -0.0078591900000000, -0.0000627300000000, 0.0040600900000000 ] - [ -0.0072155300000000, -0.0002062900000000, 0.0031074400000000 ] - [ -0.0078591900000000, 0.0000627300000000, 0.0040600900000000 ] - [ -0.0072155300000000, 0.0002062900000000, 0.0031074400000000 ] - [ -0.0075962100000000, 0.0000000000000000, 0.0044083500000000 ] - [ -0.0073674700000000, 0.0000000000000000, 0.0037179000000000 ] - [ 0.0135220900000000, 0.0000000000000000, 0.0074527400000000 ] - [ 0.0022662300000000, 0.0000000000000000, 0.0074224100000000 ] - [ 0.0095542700000000, -0.0020707300000000, 0.0055947900000000 ] - [ 0.0072131400000000, -0.0000888300000000, 0.0055754100000000 ] - [ 0.0095542700000000, 0.0020707300000000, 0.0055947900000000 ] - [ 0.0072131400000000, 0.0000888300000000, 0.0055754100000000 ] - [ -0.0072401400000000, 0.0001102600000000, -0.0068281600000000 ] - [ -0.0074628700000000, 0.0000809000000000, -0.0057863300000000 ] - [ -0.0072401400000000, -0.0001102600000000, -0.0068281600000000 ] - [ -0.0074628700000000, -0.0000809000000000, -0.0057863300000000 ] - [ -0.0075481200000000, 0.0000000000000000, -0.0061945600000000 ] - [ -0.0074234300000000, 0.0000000000000000, -0.0057402400000000 ]