# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/b30fbb1a-cbac-4d96-b4e6-cbd72387e549/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 BaSiN2 / Cmce (64) / materials id 3777](https://mdr.nims.go.jp/datasets/4ef54ffd-159a-480a-8571-85c0730c38bf) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Cmce" number: 64 Hall_symbol: "-C 2bc 2"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 2.807355875000000, -5.692224670000000, 0.000000000000000 ] # a - [ 2.807355875000000, 5.692224670000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.581490290000000 ] # c points: - symbol: N # 1 coordinates: [ 0.151720790000000, 0.348279210000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 2 coordinates: [ 0.348279210000000, 0.151720790000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 3 coordinates: [ 0.848279210000000, 0.651720790000000, 0.750000000000000 ] mass: 14.006700 - symbol: N # 4 coordinates: [ 0.651720790000000, 0.848279210000000, 0.250000000000000 ] mass: 14.006700 - symbol: N # 5 coordinates: [ 0.101895530000000, 0.898104470000000, 0.418745980000000 ] mass: 14.006700 - symbol: N # 6 coordinates: [ 0.601895530000000, 0.398104470000000, 0.081254020000000 ] mass: 14.006700 - symbol: N # 7 coordinates: [ 0.398104470000000, 0.601895530000000, 0.918745980000000 ] mass: 14.006700 - symbol: N # 8 coordinates: [ 0.898104470000000, 0.101895530000000, 0.581254020000000 ] mass: 14.006700 - symbol: Si # 9 coordinates: [ 0.950530920000000, 0.049469080000000, 0.359571610000000 ] mass: 28.085500 - symbol: Si # 10 coordinates: [ 0.549469080000000, 0.450530920000000, 0.859571610000000 ] mass: 28.085500 - symbol: Si # 11 coordinates: [ 0.049469080000000, 0.950530920000000, 0.640428390000000 ] mass: 28.085500 - symbol: Si # 12 coordinates: [ 0.450530920000000, 0.549469080000000, 0.140428390000000 ] mass: 28.085500 - symbol: Ba # 13 coordinates: [ 0.164815970000000, 0.835184030000000, 0.064443230000000 ] mass: 137.327000 - symbol: Ba # 14 coordinates: [ 0.835184030000000, 0.164815970000000, 0.935556770000000 ] mass: 137.327000 - symbol: Ba # 15 coordinates: [ 0.335184030000000, 0.664815970000000, 0.564443230000000 ] mass: 137.327000 - symbol: Ba # 16 coordinates: [ 0.664815970000000, 0.335184030000000, 0.435556770000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.178103533097670, -0.087839118971388, 0.000000000000000 ] # a* - [ 0.178103533097670, 0.087839118971388, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.131900188716063 ] # c*unit_cell: lattice: - [ 5.614711750000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.384449340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 7.581490290000000 ] # c points: - symbol: N # 1 coordinates: [ 0.250000000000000, 0.098279210000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.750000000000000, 0.401720790000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 3 coordinates: [ 0.250000000000000, 0.401720790000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 4 coordinates: [ 0.750000000000000, 0.098279210000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 5 coordinates: [ 0.500000000000000, 0.398104470000000, 0.418745980000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.000000000000000, 0.398104470000000, 0.081254020000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 7 coordinates: [ 0.500000000000000, 0.101895530000000, 0.918745980000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 8 coordinates: [ 0.000000000000000, 0.101895530000000, 0.581254020000000 ] mass: 14.006700 reduced_to: 8 - symbol: N # 9 coordinates: [ 0.750000000000000, 0.598279210000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 10 coordinates: [ 0.250000000000000, 0.901720790000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 2 - symbol: N # 11 coordinates: [ 0.750000000000000, 0.901720790000000, 0.750000000000000 ] mass: 14.006700 reduced_to: 3 - symbol: N # 12 coordinates: [ 0.250000000000000, 0.598279210000000, 0.250000000000000 ] mass: 14.006700 reduced_to: 4 - symbol: N # 13 coordinates: [ 0.000000000000000, 0.898104470000000, 0.418745980000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 14 coordinates: [ 0.500000000000000, 0.898104470000000, 0.081254020000000 ] mass: 14.006700 reduced_to: 6 - symbol: N # 15 coordinates: [ 0.000000000000000, 0.601895530000000, 0.918745980000000 ] mass: 14.006700 reduced_to: 7 - symbol: N # 16 coordinates: [ 0.500000000000000, 0.601895530000000, 0.581254020000000 ] mass: 14.006700 reduced_to: 8 - symbol: Si # 17 coordinates: [ 0.000000000000000, 0.049469080000000, 0.359571610000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.000000000000000, 0.450530920000000, 0.859571610000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 19 coordinates: [ 0.500000000000000, 0.450530920000000, 0.640428390000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 20 coordinates: [ 0.500000000000000, 0.049469080000000, 0.140428390000000 ] mass: 28.085500 reduced_to: 20 - symbol: Si # 21 coordinates: [ 0.500000000000000, 0.549469080000000, 0.359571610000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 22 coordinates: [ 0.500000000000000, 0.950530920000000, 0.859571610000000 ] mass: 28.085500 reduced_to: 18 - symbol: Si # 23 coordinates: [ 0.000000000000000, 0.950530920000000, 0.640428390000000 ] mass: 28.085500 reduced_to: 19 - symbol: Si # 24 coordinates: [ 0.000000000000000, 0.549469080000000, 0.140428390000000 ] mass: 28.085500 reduced_to: 20 - symbol: Ba # 25 coordinates: [ 0.500000000000000, 0.335184030000000, 0.064443230000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 26 coordinates: [ 0.000000000000000, 0.164815970000000, 0.935556770000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 27 coordinates: [ 0.500000000000000, 0.164815970000000, 0.564443230000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 28 coordinates: [ 0.000000000000000, 0.335184030000000, 0.435556770000000 ] mass: 137.327000 reduced_to: 28 - symbol: Ba # 29 coordinates: [ 0.000000000000000, 0.835184030000000, 0.064443230000000 ] mass: 137.327000 reduced_to: 25 - symbol: Ba # 30 coordinates: [ 0.500000000000000, 0.664815970000000, 0.935556770000000 ] mass: 137.327000 reduced_to: 26 - symbol: Ba # 31 coordinates: [ 0.000000000000000, 0.664815970000000, 0.564443230000000 ] mass: 137.327000 reduced_to: 27 - symbol: Ba # 32 coordinates: [ 0.500000000000000, 0.835184030000000, 0.435556770000000 ] mass: 137.327000 reduced_to: 28supercell: lattice: - [ 11.229423499999999, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 11.384449340000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 15.162980579999999 ] # c points: - symbol: N # 1 coordinates: [ 0.125000000000000, 0.098279210000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 2 coordinates: [ 0.625000000000000, 0.098279210000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 3 coordinates: [ 0.125000000000000, 0.098279210000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 4 coordinates: [ 0.625000000000000, 0.098279210000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 5 coordinates: [ 0.375000000000000, 0.401720790000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 6 coordinates: [ 0.875000000000000, 0.401720790000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 7 coordinates: [ 0.375000000000000, 0.401720790000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 8 coordinates: [ 0.875000000000000, 0.401720790000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 9 coordinates: [ 0.125000000000000, 0.401720790000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 10 coordinates: [ 0.625000000000000, 0.401720790000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 11 coordinates: [ 0.125000000000000, 0.401720790000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 12 coordinates: [ 0.625000000000000, 0.401720790000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 13 coordinates: [ 0.375000000000000, 0.098279210000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 14 coordinates: [ 0.875000000000000, 0.098279210000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 15 coordinates: [ 0.375000000000000, 0.098279210000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 16 coordinates: [ 0.875000000000000, 0.098279210000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 17 coordinates: [ 0.250000000000000, 0.398104470000000, 0.209372990000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 18 coordinates: [ 0.750000000000000, 0.398104470000000, 0.209372990000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 19 coordinates: [ 0.250000000000000, 0.398104470000000, 0.709372990000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 20 coordinates: [ 0.750000000000000, 0.398104470000000, 0.709372990000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 21 coordinates: [ 0.000000000000000, 0.398104470000000, 0.040627010000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 22 coordinates: [ 0.500000000000000, 0.398104470000000, 0.040627010000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 23 coordinates: [ 0.000000000000000, 0.398104470000000, 0.540627010000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 24 coordinates: [ 0.500000000000000, 0.398104470000000, 0.540627010000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 25 coordinates: [ 0.250000000000000, 0.101895530000000, 0.459372990000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 26 coordinates: [ 0.750000000000000, 0.101895530000000, 0.459372990000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 27 coordinates: [ 0.250000000000000, 0.101895530000000, 0.959372990000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 28 coordinates: [ 0.750000000000000, 0.101895530000000, 0.959372990000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 29 coordinates: [ 0.000000000000000, 0.101895530000000, 0.290627010000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 30 coordinates: [ 0.500000000000000, 0.101895530000000, 0.290627010000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 31 coordinates: [ 0.000000000000000, 0.101895530000000, 0.790627010000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 32 coordinates: [ 0.500000000000000, 0.101895530000000, 0.790627010000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 33 coordinates: [ 0.375000000000000, 0.598279210000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 34 coordinates: [ 0.875000000000000, 0.598279210000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 35 coordinates: [ 0.375000000000000, 0.598279210000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 36 coordinates: [ 0.875000000000000, 0.598279210000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 1 - symbol: N # 37 coordinates: [ 0.125000000000000, 0.901720790000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 38 coordinates: [ 0.625000000000000, 0.901720790000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 39 coordinates: [ 0.125000000000000, 0.901720790000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 40 coordinates: [ 0.625000000000000, 0.901720790000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 5 - symbol: N # 41 coordinates: [ 0.375000000000000, 0.901720790000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 42 coordinates: [ 0.875000000000000, 0.901720790000000, 0.375000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 43 coordinates: [ 0.375000000000000, 0.901720790000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 44 coordinates: [ 0.875000000000000, 0.901720790000000, 0.875000000000000 ] mass: 14.006700 reduced_to: 9 - symbol: N # 45 coordinates: [ 0.125000000000000, 0.598279210000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 46 coordinates: [ 0.625000000000000, 0.598279210000000, 0.125000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 47 coordinates: [ 0.125000000000000, 0.598279210000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 48 coordinates: [ 0.625000000000000, 0.598279210000000, 0.625000000000000 ] mass: 14.006700 reduced_to: 13 - symbol: N # 49 coordinates: [ 0.000000000000000, 0.898104470000000, 0.209372990000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 50 coordinates: [ 0.500000000000000, 0.898104470000000, 0.209372990000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 51 coordinates: [ 0.000000000000000, 0.898104470000000, 0.709372990000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 52 coordinates: [ 0.500000000000000, 0.898104470000000, 0.709372990000000 ] mass: 14.006700 reduced_to: 17 - symbol: N # 53 coordinates: [ 0.250000000000000, 0.898104470000000, 0.040627010000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 54 coordinates: [ 0.750000000000000, 0.898104470000000, 0.040627010000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 55 coordinates: [ 0.250000000000000, 0.898104470000000, 0.540627010000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 56 coordinates: [ 0.750000000000000, 0.898104470000000, 0.540627010000000 ] mass: 14.006700 reduced_to: 21 - symbol: N # 57 coordinates: [ 0.000000000000000, 0.601895530000000, 0.459372990000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 58 coordinates: [ 0.500000000000000, 0.601895530000000, 0.459372990000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 59 coordinates: [ 0.000000000000000, 0.601895530000000, 0.959372990000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 60 coordinates: [ 0.500000000000000, 0.601895530000000, 0.959372990000000 ] mass: 14.006700 reduced_to: 25 - symbol: N # 61 coordinates: [ 0.250000000000000, 0.601895530000000, 0.290627010000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 62 coordinates: [ 0.750000000000000, 0.601895530000000, 0.290627010000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 63 coordinates: [ 0.250000000000000, 0.601895530000000, 0.790627010000000 ] mass: 14.006700 reduced_to: 29 - symbol: N # 64 coordinates: [ 0.750000000000000, 0.601895530000000, 0.790627010000000 ] mass: 14.006700 reduced_to: 29 - symbol: Si # 65 coordinates: [ 0.000000000000000, 0.049469080000000, 0.179785805000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 66 coordinates: [ 0.500000000000000, 0.049469080000000, 0.179785805000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 67 coordinates: [ 0.000000000000000, 0.049469080000000, 0.679785805000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 68 coordinates: [ 0.500000000000000, 0.049469080000000, 0.679785805000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 69 coordinates: [ 0.000000000000000, 0.450530920000000, 0.429785805000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 70 coordinates: [ 0.500000000000000, 0.450530920000000, 0.429785805000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 71 coordinates: [ 0.000000000000000, 0.450530920000000, 0.929785805000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 72 coordinates: [ 0.500000000000000, 0.450530920000000, 0.929785805000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 73 coordinates: [ 0.250000000000000, 0.450530920000000, 0.320214195000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 74 coordinates: [ 0.750000000000000, 0.450530920000000, 0.320214195000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 75 coordinates: [ 0.250000000000000, 0.450530920000000, 0.820214195000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 76 coordinates: [ 0.750000000000000, 0.450530920000000, 0.820214195000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 77 coordinates: [ 0.250000000000000, 0.049469080000000, 0.070214195000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 78 coordinates: [ 0.750000000000000, 0.049469080000000, 0.070214195000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 79 coordinates: [ 0.250000000000000, 0.049469080000000, 0.570214195000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 80 coordinates: [ 0.750000000000000, 0.049469080000000, 0.570214195000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 81 coordinates: [ 0.250000000000000, 0.549469080000000, 0.179785805000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 82 coordinates: [ 0.750000000000000, 0.549469080000000, 0.179785805000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 83 coordinates: [ 0.250000000000000, 0.549469080000000, 0.679785805000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 84 coordinates: [ 0.750000000000000, 0.549469080000000, 0.679785805000000 ] mass: 28.085500 reduced_to: 65 - symbol: Si # 85 coordinates: [ 0.250000000000000, 0.950530920000000, 0.429785805000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 86 coordinates: [ 0.750000000000000, 0.950530920000000, 0.429785805000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 87 coordinates: [ 0.250000000000000, 0.950530920000000, 0.929785805000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 88 coordinates: [ 0.750000000000000, 0.950530920000000, 0.929785805000000 ] mass: 28.085500 reduced_to: 69 - symbol: Si # 89 coordinates: [ 0.000000000000000, 0.950530920000000, 0.320214195000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 90 coordinates: [ 0.500000000000000, 0.950530920000000, 0.320214195000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 91 coordinates: [ 0.000000000000000, 0.950530920000000, 0.820214195000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 92 coordinates: [ 0.500000000000000, 0.950530920000000, 0.820214195000000 ] mass: 28.085500 reduced_to: 73 - symbol: Si # 93 coordinates: [ 0.000000000000000, 0.549469080000000, 0.070214195000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 94 coordinates: [ 0.500000000000000, 0.549469080000000, 0.070214195000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 95 coordinates: [ 0.000000000000000, 0.549469080000000, 0.570214195000000 ] mass: 28.085500 reduced_to: 77 - symbol: Si # 96 coordinates: [ 0.500000000000000, 0.549469080000000, 0.570214195000000 ] mass: 28.085500 reduced_to: 77 - symbol: Ba # 97 coordinates: [ 0.250000000000000, 0.335184030000000, 0.032221615000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 98 coordinates: [ 0.750000000000000, 0.335184030000000, 0.032221615000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 99 coordinates: [ 0.250000000000000, 0.335184030000000, 0.532221615000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 100 coordinates: [ 0.750000000000000, 0.335184030000000, 0.532221615000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 101 coordinates: [ 0.000000000000000, 0.164815970000000, 0.467778385000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 102 coordinates: [ 0.500000000000000, 0.164815970000000, 0.467778385000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 103 coordinates: [ 0.000000000000000, 0.164815970000000, 0.967778385000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 104 coordinates: [ 0.500000000000000, 0.164815970000000, 0.967778385000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 105 coordinates: [ 0.250000000000000, 0.164815970000000, 0.282221615000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 106 coordinates: [ 0.750000000000000, 0.164815970000000, 0.282221615000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 107 coordinates: [ 0.250000000000000, 0.164815970000000, 0.782221615000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 108 coordinates: [ 0.750000000000000, 0.164815970000000, 0.782221615000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 109 coordinates: [ 0.000000000000000, 0.335184030000000, 0.217778385000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 110 coordinates: [ 0.500000000000000, 0.335184030000000, 0.217778385000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 111 coordinates: [ 0.000000000000000, 0.335184030000000, 0.717778385000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 112 coordinates: [ 0.500000000000000, 0.335184030000000, 0.717778385000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 113 coordinates: [ 0.000000000000000, 0.835184030000000, 0.032221615000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 114 coordinates: [ 0.500000000000000, 0.835184030000000, 0.032221615000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 115 coordinates: [ 0.000000000000000, 0.835184030000000, 0.532221615000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 116 coordinates: [ 0.500000000000000, 0.835184030000000, 0.532221615000000 ] mass: 137.327000 reduced_to: 97 - symbol: Ba # 117 coordinates: [ 0.250000000000000, 0.664815970000000, 0.467778385000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 118 coordinates: [ 0.750000000000000, 0.664815970000000, 0.467778385000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 119 coordinates: [ 0.250000000000000, 0.664815970000000, 0.967778385000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 120 coordinates: [ 0.750000000000000, 0.664815970000000, 0.967778385000000 ] mass: 137.327000 reduced_to: 101 - symbol: Ba # 121 coordinates: [ 0.000000000000000, 0.664815970000000, 0.282221615000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 122 coordinates: [ 0.500000000000000, 0.664815970000000, 0.282221615000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 123 coordinates: [ 0.000000000000000, 0.664815970000000, 0.782221615000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 124 coordinates: [ 0.500000000000000, 0.664815970000000, 0.782221615000000 ] mass: 137.327000 reduced_to: 105 - symbol: Ba # 125 coordinates: [ 0.250000000000000, 0.835184030000000, 0.217778385000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 126 coordinates: [ 0.750000000000000, 0.835184030000000, 0.217778385000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 127 coordinates: [ 0.250000000000000, 0.835184030000000, 0.717778385000000 ] mass: 137.327000 reduced_to: 109 - symbol: Ba # 128 coordinates: [ 0.750000000000000, 0.835184030000000, 0.717778385000000 ] mass: 137.327000 reduced_to: 109displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.3432921000000000, 0.0012624500000000, 0.1660134800000000 ] - [ 0.0141191600000000, -0.0016582300000000, -0.0002194700000000 ] - [ -0.0011459100000000, -0.0016608700000000, -0.0003034600000000 ] - [ 0.0009523600000000, -0.0016606400000000, -0.0005792500000000 ] - [ 0.0003941700000000, 0.0023956800000000, 0.0006823100000000 ] - [ 0.0004000400000000, 0.0011209300000000, -0.0010334400000000 ] - [ 0.0003937800000000, 0.0022002800000000, -0.0010308300000000 ] - [ 0.0003989800000000, 0.0009272300000000, 0.0006834300000000 ] - [ -0.0016758300000000, 0.0016177000000000, -0.0000300500000000 ] - [ 0.0012030100000000, 0.0016283300000000, -0.0000836000000000 ] - [ -0.0016760300000000, 0.0016999500000000, -0.0000263400000000 ] - [ 0.0012029000000000, 0.0016941900000000, -0.0000874200000000 ] - [ 0.0362714000000000, -0.0049690000000000, 0.0022442400000000 ] - [ 0.0356884000000000, 0.0016408000000000, 0.0022902600000000 ] - [ 0.0000263900000000, -0.0018715300000000, -0.0004656900000000 ] - [ 0.0000292200000000, -0.0014475600000000, -0.0004653300000000 ] - [ -0.0009652900000000, 0.0042861900000000, -0.0006048500000000 ] - [ 0.0011503300000000, 0.0017905200000000, -0.0014651000000000 ] - [ -0.0002519200000000, 0.0028299600000000, -0.0019258300000000 ] - [ 0.0002553600000000, 0.0025197200000000, -0.0015336800000000 ] - [ -0.0009541900000000, 0.0007921300000000, 0.0023598800000000 ] - [ 0.0011446400000000, 0.0033046500000000, 0.0014907900000000 ] - [ -0.0002511800000000, 0.0022602400000000, 0.0010320600000000 ] - [ 0.0002544400000000, 0.0025722900000000, 0.0014242600000000 ] - [ -0.0009273100000000, -0.0034538500000000, 0.0002115000000000 ] - [ 0.0008186300000000, -0.0025494800000000, -0.0026363400000000 ] - [ 0.0038990000000000, -0.0058822000000000, -0.0173465700000000 ] - [ 0.0030796700000000, -0.0022970800000000, 0.0009868900000000 ] - [ 0.0039512200000000, 0.0007810000000000, -0.0143169600000000 ] - [ 0.0030801800000000, -0.0027939400000000, 0.0039661100000000 ] - [ -0.0009253500000000, -0.0016352900000000, 0.0031709800000000 ] - [ 0.0008150600000000, -0.0025439700000000, 0.0003171500000000 ] - [ 0.0001774900000000, -0.0017274400000000, 0.0003719400000000 ] - [ 0.0001837400000000, -0.0015964100000000, 0.0003705900000000 ] - [ 0.0000823000000000, -0.0016850000000000, -0.0002943600000000 ] - [ 0.0000842900000000, -0.0016367900000000, -0.0002950600000000 ] - [ -0.0032995100000000, 0.0026210900000000, -0.0017088300000000 ] - [ 0.0019402600000000, 0.0013637500000000, 0.0006481200000000 ] - [ -0.0032975200000000, 0.0006992000000000, -0.0017056100000000 ] - [ 0.0019338500000000, 0.0019575200000000, 0.0006424700000000 ] - [ -0.0004078900000000, 0.0013742700000000, 0.0008191400000000 ] - [ 0.0026955300000000, 0.0032875000000000, -0.0029251100000000 ] - [ 0.0026856000000000, 0.0000397600000000, -0.0029112800000000 ] - [ -0.0004021900000000, 0.0019446300000000, 0.0008145800000000 ] - [ -0.0015412600000000, -0.0016630100000000, 0.0001932100000000 ] - [ 0.0012528600000000, -0.0016594900000000, 0.0005647300000000 ] - [ -0.0005478100000000, -0.0016615800000000, -0.0004463600000000 ] - [ 0.0003984800000000, -0.0016601600000000, -0.0001508600000000 ] - [ 0.0019220100000000, 0.0118121300000000, -0.0084867600000000 ] - [ 0.0024266500000000, 0.0001773100000000, 0.0007511000000000 ] - [ -0.0004558200000000, 0.0030625400000000, -0.0018044400000000 ] - [ 0.0005966900000000, 0.0023719600000000, -0.0022255300000000 ] - [ 0.0018590200000000, -0.0067379700000000, -0.0055406000000000 ] - [ 0.0024189700000000, 0.0048903600000000, 0.0036877000000000 ] - [ -0.0004573500000000, 0.0020248000000000, 0.0011556900000000 ] - [ 0.0005994900000000, 0.0027134100000000, 0.0007319400000000 ] - [ -0.0003103200000000, -0.0025055000000000, -0.0019819400000000 ] - [ 0.0003324400000000, -0.0024325300000000, -0.0013839600000000 ] - [ -0.0005901400000000, -0.0028415500000000, -0.0007169300000000 ] - [ 0.0005382200000000, -0.0025760300000000, -0.0016252200000000 ] - [ -0.0005910200000000, -0.0022537000000000, 0.0022378800000000 ] - [ 0.0005406200000000, -0.0025125400000000, 0.0013348700000000 ] - [ -0.0003111700000000, -0.0025867700000000, 0.0009748200000000 ] - [ 0.0003334600000000, -0.0026567900000000, 0.0015728500000000 ] - [ 0.1203819800000000, 0.0345168200000000, -0.0606825900000000 ] - [ -0.0120160400000000, 0.0023930300000000, -0.0102911900000000 ] - [ 0.0004129300000000, -0.0014838800000000, -0.0030504300000000 ] - [ -0.0004708100000000, -0.0013886500000000, -0.0018326600000000 ] - [ 0.0009667200000000, 0.0013984800000000, -0.0023427700000000 ] - [ -0.0010069500000000, 0.0012711700000000, -0.0027967600000000 ] - [ 0.0009717000000000, 0.0015962100000000, -0.0039258800000000 ] - [ -0.0009093900000000, 0.0011893800000000, -0.0023015600000000 ] - [ 0.0009743000000000, 0.0009975600000000, 0.0014615900000000 ] - [ -0.0009134700000000, 0.0014032200000000, 0.0030744500000000 ] - [ 0.0009694700000000, 0.0011958700000000, 0.0030354500000000 ] - [ -0.0010105000000000, 0.0013219900000000, 0.0025837900000000 ] - [ 0.1264815900000000, -0.0399858300000000, -0.0597271200000000 ] - [ -0.0120047600000000, -0.0049717600000000, -0.0048781400000000 ] - [ 0.0004138200000000, -0.0011093800000000, 0.0023314500000000 ] - [ -0.0004713800000000, -0.0012031500000000, 0.0035451100000000 ] - [ 0.0009070500000000, -0.0021568100000000, -0.0025179800000000 ] - [ -0.0008992800000000, -0.0008308900000000, -0.0032086500000000 ] - [ 0.0002308600000000, -0.0014662300000000, -0.0021380800000000 ] - [ -0.0002258100000000, -0.0012903200000000, -0.0026654300000000 ] - [ 0.0019698500000000, 0.0024048400000000, -0.0021237900000000 ] - [ -0.0025897800000000, 0.0013714600000000, -0.0018373400000000 ] - [ 0.0020054700000000, 0.0053704300000000, 0.0021945400000000 ] - [ -0.0006260200000000, 0.0004677300000000, -0.0045078400000000 ] - [ 0.0020224100000000, -0.0027881300000000, 0.0076054100000000 ] - [ -0.0006247700000000, 0.0021283500000000, 0.0008597000000000 ] - [ 0.0019632000000000, 0.0001875000000000, 0.0032558000000000 ] - [ -0.0025782300000000, 0.0012268500000000, 0.0035415800000000 ] - [ 0.0009047300000000, -0.0004284000000000, 0.0028650100000000 ] - [ -0.0008966200000000, -0.0017642800000000, 0.0021694300000000 ] - [ 0.0002304800000000, -0.0011259300000000, 0.0032428300000000 ] - [ -0.0002255000000000, -0.0013031000000000, 0.0027135100000000 ] - [ 0.0020609700000000, -0.0072704100000000, -0.0019205900000000 ] - [ -0.0021430300000000, -0.0016421600000000, -0.0053302000000000 ] - [ 0.0004220300000000, -0.0030186500000000, -0.0041743900000000 ] - [ -0.0004000700000000, -0.0027481200000000, -0.0037582900000000 ] - [ 0.0008333900000000, 0.0035137200000000, 0.0064735700000000 ] - [ -0.0008676900000000, 0.0028415200000000, 0.0035982800000000 ] - [ 0.0079393800000000, 0.0027235900000000, 0.0004994000000000 ] - [ -0.0035824500000000, 0.0019744900000000, 0.0065886200000000 ] - [ 0.0080300900000000, 0.0031121500000000, -0.0077956500000000 ] - [ -0.0035846500000000, 0.0038304000000000, -0.0018141600000000 ] - [ 0.0008343700000000, 0.0022972900000000, -0.0019139000000000 ] - [ -0.0008701500000000, 0.0029684700000000, -0.0047754300000000 ] - [ 0.0020141300000000, 0.0014475400000000, 0.0064642300000000 ] - [ -0.0021406500000000, -0.0041808800000000, 0.0030392900000000 ] - [ 0.0004208900000000, -0.0027924300000000, 0.0042041200000000 ] - [ -0.0003987000000000, -0.0030632300000000, 0.0046211300000000 ] - [ 0.0022469800000000, -0.0062532400000000, -0.0076075000000000 ] - [ -0.0030080100000000, -0.0014913000000000, -0.0038374400000000 ] - [ 0.0003918100000000, -0.0030566600000000, -0.0033065600000000 ] - [ -0.0003181000000000, -0.0028622300000000, -0.0040220200000000 ] - [ 0.0004563700000000, 0.0027860200000000, 0.0041852400000000 ] - [ -0.0005022900000000, 0.0027325000000000, 0.0046573100000000 ] - [ 0.0007923000000000, 0.0042375300000000, 0.0045352000000000 ] - [ -0.0006486300000000, 0.0026878900000000, 0.0038783500000000 ] - [ 0.0007916700000000, 0.0015687200000000, -0.0038410100000000 ] - [ -0.0006474200000000, 0.0031257300000000, -0.0045018000000000 ] - [ 0.0004549200000000, 0.0030250300000000, -0.0041945800000000 ] - [ -0.0005002400000000, 0.0030776400000000, -0.0037213000000000 ] - [ 0.0022728400000000, 0.0004436900000000, 0.0007736600000000 ] - [ -0.0030138200000000, -0.0043045600000000, 0.0045283900000000 ] - [ 0.0003918700000000, -0.0027539100000000, 0.0050704600000000 ] - [ -0.0003185400000000, -0.0029478400000000, 0.0043582400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0833186200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0016435800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0018638700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0018972700000000, 0.0000000000000000 ] - [ 0.0005406200000000, 0.0021723300000000, 0.0004862100000000 ] - [ -0.0007386100000000, 0.0021747600000000, 0.0010752400000000 ] - [ 0.0007386100000000, 0.0021747600000000, -0.0010752400000000 ] - [ -0.0005406200000000, 0.0021723300000000, -0.0004862100000000 ] - [ -0.0000404600000000, 0.0024407900000000, 0.0009767900000000 ] - [ -0.0000334900000000, 0.0017681900000000, 0.0000574500000000 ] - [ 0.0000404600000000, 0.0024407900000000, -0.0009767900000000 ] - [ 0.0000334900000000, 0.0017681900000000, -0.0000574500000000 ] - [ 0.0032722500000000, -0.0083036400000000, 0.0008757100000000 ] - [ -0.0032722500000000, -0.0083036400000000, -0.0008757100000000 ] - [ 0.0002118600000000, -0.0018632000000000, 0.0001841500000000 ] - [ -0.0002118600000000, -0.0018632000000000, -0.0001841500000000 ] - [ 0.0013596300000000, 0.0060617600000000, -0.0001581900000000 ] - [ -0.0007319200000000, 0.0031457900000000, -0.0014611000000000 ] - [ 0.0000421400000000, 0.0027503900000000, -0.0016767900000000 ] - [ -0.0000849900000000, 0.0026552600000000, -0.0015984400000000 ] - [ -0.0013596300000000, 0.0060617600000000, 0.0001581900000000 ] - [ 0.0007319200000000, 0.0031457900000000, 0.0014611000000000 ] - [ -0.0000421400000000, 0.0027503900000000, 0.0016767900000000 ] - [ 0.0000849900000000, 0.0026552600000000, 0.0015984400000000 ] - [ -0.0002499200000000, -0.0036993100000000, 0.0000136700000000 ] - [ 0.0001051400000000, -0.0030454500000000, -0.0017192100000000 ] - [ 0.0015931800000000, -0.0103950000000000, -0.0043497500000000 ] - [ -0.0007821800000000, -0.0034573900000000, -0.0011880000000000 ] - [ -0.0015931800000000, -0.0103950000000000, 0.0043497500000000 ] - [ 0.0007821800000000, -0.0034573900000000, 0.0011880000000000 ] - [ 0.0002499200000000, -0.0036993100000000, -0.0000136700000000 ] - [ -0.0001051400000000, -0.0030454500000000, 0.0017192100000000 ] - [ 0.0000660900000000, -0.0004125000000000, -0.0003062600000000 ] - [ -0.0000660900000000, -0.0004125000000000, 0.0003062600000000 ] - [ 0.0000246900000000, -0.0015036800000000, 0.0000224100000000 ] - [ -0.0000246900000000, -0.0015036800000000, -0.0000224100000000 ] - [ -0.0009630800000000, 0.0006851500000000, -0.0019983100000000 ] - [ 0.0002974800000000, 0.0014542200000000, -0.0002515300000000 ] - [ 0.0009630800000000, 0.0006851500000000, 0.0019983100000000 ] - [ -0.0002974800000000, 0.0014542200000000, 0.0002515300000000 ] - [ -0.0002843800000000, 0.0011624400000000, -0.0006272400000000 ] - [ 0.0016215800000000, 0.0000956400000000, -0.0027781800000000 ] - [ -0.0016215800000000, 0.0000956400000000, 0.0027781800000000 ] - [ 0.0002843800000000, 0.0011624400000000, 0.0006272400000000 ] - [ 0.0000000000000000, 0.0001761800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011238900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0014705300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0015111800000000, 0.0000000000000000 ] - [ 0.0111352200000000, 0.0105274500000000, -0.0141327600000000 ] - [ -0.0002659800000000, 0.0013917700000000, -0.0016909300000000 ] - [ 0.0001147900000000, 0.0019908900000000, -0.0013466300000000 ] - [ -0.0002665900000000, 0.0024726400000000, -0.0009798500000000 ] - [ -0.0111352200000000, 0.0105274500000000, 0.0141327600000000 ] - [ 0.0002659800000000, 0.0013917700000000, 0.0016909300000000 ] - [ -0.0001147900000000, 0.0019908900000000, 0.0013466300000000 ] - [ 0.0002665900000000, 0.0024726400000000, 0.0009798500000000 ] - [ -0.0000559500000000, -0.0019619900000000, -0.0016453900000000 ] - [ 0.0000828300000000, -0.0022412300000000, -0.0014251900000000 ] - [ 0.0002539400000000, -0.0000518900000000, -0.0015192700000000 ] - [ -0.0001805000000000, -0.0017285900000000, -0.0013876200000000 ] - [ -0.0002539400000000, -0.0000518900000000, 0.0015192700000000 ] - [ 0.0001805000000000, -0.0017285900000000, 0.0013876200000000 ] - [ 0.0000559500000000, -0.0019619900000000, 0.0016453900000000 ] - [ -0.0000828300000000, -0.0022412300000000, 0.0014251900000000 ] - [ 0.0350223100000000, 0.0430510600000000, -0.0234825500000000 ] - [ 0.0006090700000000, -0.0011155800000000, -0.0028164300000000 ] - [ 0.0002781500000000, -0.0008990000000000, -0.0021937400000000 ] - [ -0.0001248600000000, -0.0010086900000000, -0.0029362400000000 ] - [ 0.0001183400000000, 0.0006588000000000, -0.0032364300000000 ] - [ -0.0003667000000000, 0.0010306200000000, -0.0029886200000000 ] - [ 0.0001150300000000, -0.0000524100000000, -0.0013527500000000 ] - [ -0.0004469100000000, 0.0006023200000000, -0.0028658600000000 ] - [ -0.0001150300000000, -0.0000524100000000, 0.0013527500000000 ] - [ 0.0004469100000000, 0.0006023200000000, 0.0028658600000000 ] - [ -0.0001183400000000, 0.0006588000000000, 0.0032364300000000 ] - [ 0.0003667000000000, 0.0010306200000000, 0.0029886200000000 ] - [ -0.0350223100000000, 0.0430510600000000, 0.0234825500000000 ] - [ -0.0006090700000000, -0.0011155800000000, 0.0028164300000000 ] - [ -0.0002781500000000, -0.0008990000000000, 0.0021937400000000 ] - [ 0.0001248600000000, -0.0010086900000000, 0.0029362400000000 ] - [ 0.0001531500000000, -0.0038283800000000, -0.0019180800000000 ] - [ -0.0000292300000000, -0.0020259000000000, -0.0026052300000000 ] - [ -0.0000021100000000, -0.0015532300000000, -0.0026833400000000 ] - [ 0.0000076500000000, -0.0014455600000000, -0.0026234000000000 ] - [ 0.0006646700000000, 0.0025225100000000, -0.0019201500000000 ] - [ -0.0009339700000000, 0.0016985800000000, -0.0022986500000000 ] - [ -0.0005926200000000, 0.0081445700000000, -0.0102340000000000 ] - [ -0.0000020500000000, 0.0021428900000000, -0.0028194600000000 ] - [ 0.0005926200000000, 0.0081445700000000, 0.0102340000000000 ] - [ 0.0000020500000000, 0.0021428900000000, 0.0028194600000000 ] - [ -0.0006646700000000, 0.0025225100000000, 0.0019201500000000 ] - [ 0.0009339700000000, 0.0016985800000000, 0.0022986500000000 ] - [ -0.0001531500000000, -0.0038283800000000, 0.0019180800000000 ] - [ 0.0000292300000000, -0.0020259000000000, 0.0026052300000000 ] - [ 0.0000021100000000, -0.0015532300000000, 0.0026833400000000 ] - [ -0.0000076500000000, -0.0014455600000000, 0.0026234000000000 ] - [ -0.0045387800000000, -0.0063229700000000, 0.0003668200000000 ] - [ 0.0007914700000000, -0.0029236900000000, -0.0042988600000000 ] - [ -0.0000506300000000, -0.0029299700000000, -0.0045292600000000 ] - [ 0.0000823500000000, -0.0027579500000000, -0.0043071600000000 ] - [ 0.0003388700000000, 0.0032347400000000, 0.0040515800000000 ] - [ -0.0004342100000000, 0.0031344200000000, 0.0039369800000000 ] - [ -0.0006112100000000, 0.0072811300000000, 0.0046759600000000 ] - [ -0.0001557500000000, 0.0033821900000000, 0.0041923700000000 ] - [ 0.0006112100000000, 0.0072811300000000, -0.0046759600000000 ] - [ 0.0001557500000000, 0.0033821900000000, -0.0041923700000000 ] - [ -0.0003388700000000, 0.0032347400000000, -0.0040515800000000 ] - [ 0.0004342100000000, 0.0031344200000000, -0.0039369800000000 ] - [ 0.0045387800000000, -0.0063229700000000, -0.0003668200000000 ] - [ -0.0007914700000000, -0.0029236900000000, 0.0042988600000000 ] - [ 0.0000506300000000, -0.0029299700000000, 0.0045292600000000 ] - [ -0.0000823500000000, -0.0027579500000000, 0.0043071600000000 ] - [ -0.0037113300000000, -0.0069895100000000, -0.0083520400000000 ] - [ 0.0018881700000000, -0.0029348800000000, -0.0038288800000000 ] - [ 0.0000954900000000, -0.0030704400000000, -0.0037397700000000 ] - [ -0.0000658700000000, -0.0030273200000000, -0.0041325000000000 ] - [ 0.0000618200000000, 0.0025538900000000, 0.0042561600000000 ] - [ -0.0000614000000000, 0.0025592600000000, 0.0043131800000000 ] - [ -0.0001812200000000, 0.0005595100000000, 0.0033901600000000 ] - [ 0.0000103400000000, 0.0023697500000000, 0.0039309000000000 ] - [ 0.0001812200000000, 0.0005595100000000, -0.0033901600000000 ] - [ -0.0000103400000000, 0.0023697500000000, -0.0039309000000000 ] - [ -0.0000618200000000, 0.0025538900000000, -0.0042561600000000 ] - [ 0.0000614000000000, 0.0025592600000000, -0.0043131800000000 ] - [ 0.0037113300000000, -0.0069895100000000, 0.0083520400000000 ] - [ -0.0018881700000000, -0.0029348800000000, 0.0038288800000000 ] - [ -0.0000954900000000, -0.0030704400000000, 0.0037397700000000 ] - [ 0.0000658700000000, -0.0030273200000000, 0.0041325000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0793587100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0016838300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0014669100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0014314900000000, 0.0000000000000000 ] - [ -0.0005369300000000, 0.0011536700000000, -0.0004836800000000 ] - [ 0.0007313800000000, 0.0011553300000000, -0.0010641300000000 ] - [ -0.0007313800000000, 0.0011553300000000, 0.0010641300000000 ] - [ 0.0005369300000000, 0.0011536700000000, 0.0004836800000000 ] - [ 0.0000424000000000, 0.0008859800000000, -0.0009660300000000 ] - [ 0.0000316500000000, 0.0015577200000000, -0.0000569700000000 ] - [ -0.0000424000000000, 0.0008859800000000, 0.0009660300000000 ] - [ -0.0000316500000000, 0.0015577200000000, 0.0000569700000000 ] - [ -0.0033433700000000, 0.0049625500000000, -0.0008699500000000 ] - [ 0.0033433700000000, 0.0049625500000000, 0.0008699500000000 ] - [ -0.0002121800000000, -0.0014635000000000, -0.0001828900000000 ] - [ 0.0002121800000000, -0.0014635000000000, 0.0001828900000000 ] - [ -0.0013429400000000, -0.0009497600000000, -0.0027788500000000 ] - [ 0.0007228200000000, 0.0019435100000000, -0.0014929600000000 ] - [ -0.0000418000000000, 0.0023411200000000, -0.0012807000000000 ] - [ 0.0000844900000000, 0.0024396600000000, -0.0013551600000000 ] - [ 0.0013429400000000, -0.0009497600000000, 0.0027788500000000 ] - [ -0.0007228200000000, 0.0019435100000000, 0.0014929600000000 ] - [ 0.0000418000000000, 0.0023411200000000, 0.0012807000000000 ] - [ -0.0000844900000000, 0.0024396600000000, 0.0013551600000000 ] - [ 0.0002478300000000, -0.0013929700000000, -0.0029648300000000 ] - [ -0.0001046700000000, -0.0020459400000000, -0.0012402500000000 ] - [ -0.0016332400000000, 0.0052936700000000, 0.0014164600000000 ] - [ 0.0007825500000000, -0.0016355800000000, -0.0017526300000000 ] - [ 0.0016332400000000, 0.0052936700000000, -0.0014164600000000 ] - [ -0.0007825500000000, -0.0016355800000000, 0.0017526300000000 ] - [ -0.0002478300000000, -0.0013929700000000, 0.0029648300000000 ] - [ 0.0001046700000000, -0.0020459400000000, 0.0012402500000000 ] - [ -0.0000608500000000, -0.0029169100000000, 0.0003051100000000 ] - [ 0.0000608500000000, -0.0029169100000000, -0.0003051100000000 ] - [ -0.0000241900000000, -0.0018267100000000, -0.0000227300000000 ] - [ 0.0000241900000000, -0.0018267100000000, 0.0000227300000000 ] - [ 0.0009605700000000, 0.0026523700000000, 0.0019997400000000 ] - [ -0.0002982900000000, 0.0018808500000000, 0.0002493800000000 ] - [ -0.0009605700000000, 0.0026523700000000, -0.0019997400000000 ] - [ 0.0002982900000000, 0.0018808500000000, -0.0002493800000000 ] - [ 0.0002890300000000, 0.0021694300000000, 0.0006270100000000 ] - [ -0.0016268500000000, 0.0032486800000000, 0.0027851300000000 ] - [ 0.0016268500000000, 0.0032486800000000, -0.0027851300000000 ] - [ -0.0002890300000000, 0.0021694300000000, -0.0006270100000000 ] - [ 0.0000000000000000, -0.0035064100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0022030700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0018617400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0018176200000000, 0.0000000000000000 ] - [ -0.0112758200000000, -0.0055493000000000, 0.0113184900000000 ] - [ 0.0002657200000000, 0.0037174800000000, -0.0012662600000000 ] - [ -0.0001153400000000, 0.0031003100000000, -0.0016104800000000 ] - [ 0.0002669300000000, 0.0026189200000000, -0.0019752900000000 ] - [ 0.0112758200000000, -0.0055493000000000, -0.0113184900000000 ] - [ -0.0002657200000000, 0.0037174800000000, 0.0012662600000000 ] - [ 0.0001153400000000, 0.0031003100000000, 0.0016104800000000 ] - [ -0.0002669300000000, 0.0026189200000000, 0.0019752900000000 ] - [ 0.0000553800000000, -0.0031323600000000, -0.0013034500000000 ] - [ -0.0000824700000000, -0.0028517300000000, -0.0015287800000000 ] - [ -0.0002539200000000, -0.0050387900000000, -0.0014430900000000 ] - [ 0.0001825100000000, -0.0033632900000000, -0.0015681600000000 ] - [ 0.0002539200000000, -0.0050387900000000, 0.0014430900000000 ] - [ -0.0001825100000000, -0.0033632900000000, 0.0015681600000000 ] - [ -0.0000553800000000, -0.0031323600000000, 0.0013034500000000 ] - [ 0.0000824700000000, -0.0028517300000000, 0.0015287800000000 ] - [ -0.0355434900000000, -0.0452210300000000, 0.0183952400000000 ] - [ -0.0005791500000000, -0.0015082900000000, -0.0025197700000000 ] - [ -0.0002767300000000, -0.0016941900000000, -0.0031859900000000 ] - [ 0.0001249400000000, -0.0015854100000000, -0.0024458300000000 ] - [ -0.0001168900000000, 0.0019331700000000, -0.0021487600000000 ] - [ 0.0003658200000000, 0.0015615300000000, -0.0023916700000000 ] - [ -0.0001109500000000, 0.0026464700000000, -0.0040115300000000 ] - [ 0.0004421600000000, 0.0019913700000000, -0.0025131000000000 ] - [ 0.0001109500000000, 0.0026464700000000, 0.0040115300000000 ] - [ -0.0004421600000000, 0.0019913700000000, 0.0025131000000000 ] - [ 0.0001168900000000, 0.0019331700000000, 0.0021487600000000 ] - [ -0.0003658200000000, 0.0015615300000000, 0.0023916700000000 ] - [ 0.0355434900000000, -0.0452210300000000, -0.0183952400000000 ] - [ 0.0005791500000000, -0.0015082900000000, 0.0025197700000000 ] - [ 0.0002767300000000, -0.0016941900000000, 0.0031859900000000 ] - [ -0.0001249400000000, -0.0015854100000000, 0.0024458300000000 ] - [ -0.0001560200000000, 0.0012258000000000, -0.0034606900000000 ] - [ 0.0000335300000000, -0.0005664800000000, -0.0027778100000000 ] - [ 0.0000014400000000, -0.0010394700000000, -0.0026960700000000 ] - [ -0.0000069500000000, -0.0011475500000000, -0.0027572500000000 ] - [ -0.0006642100000000, 0.0000715700000000, -0.0034603500000000 ] - [ 0.0009325200000000, 0.0008934800000000, -0.0030794500000000 ] - [ 0.0005908000000000, -0.0056004900000000, 0.0048510100000000 ] - [ 0.0000039700000000, 0.0004443600000000, -0.0025652400000000 ] - [ -0.0005908000000000, -0.0056004900000000, -0.0048510100000000 ] - [ -0.0000039700000000, 0.0004443600000000, 0.0025652400000000 ] - [ 0.0006642100000000, 0.0000715700000000, 0.0034603500000000 ] - [ -0.0009325200000000, 0.0008934800000000, 0.0030794500000000 ] - [ 0.0001560200000000, 0.0012258000000000, 0.0034606900000000 ] - [ -0.0000335300000000, -0.0005664800000000, 0.0027778100000000 ] - [ -0.0000014400000000, -0.0010394700000000, 0.0026960700000000 ] - [ 0.0000069500000000, -0.0011475500000000, 0.0027572500000000 ] - [ 0.0045225200000000, 0.0005431900000000, -0.0087287200000000 ] - [ -0.0007861300000000, -0.0028760200000000, -0.0040814000000000 ] - [ 0.0000501500000000, -0.0028781300000000, -0.0038505500000000 ] - [ -0.0000820100000000, -0.0030498700000000, -0.0040716700000000 ] - [ -0.0003365000000000, 0.0025776300000000, 0.0043348300000000 ] - [ 0.0004316000000000, 0.0026771800000000, 0.0044436000000000 ] - [ 0.0005802100000000, -0.0014476900000000, 0.0036507900000000 ] - [ 0.0001570300000000, 0.0024357200000000, 0.0041750300000000 ] - [ -0.0005802100000000, -0.0014476900000000, -0.0036507900000000 ] - [ -0.0001570300000000, 0.0024357200000000, -0.0041750300000000 ] - [ 0.0003365000000000, 0.0025776300000000, -0.0043348300000000 ] - [ -0.0004316000000000, 0.0026771800000000, -0.0044436000000000 ] - [ -0.0045225200000000, 0.0005431900000000, 0.0087287200000000 ] - [ 0.0007861300000000, -0.0028760200000000, 0.0040814000000000 ] - [ -0.0000501500000000, -0.0028781300000000, 0.0038505500000000 ] - [ 0.0000820100000000, -0.0030498700000000, 0.0040716700000000 ] - [ 0.0037264600000000, 0.0011803600000000, -0.0000043000000000 ] - [ -0.0018917400000000, -0.0028848800000000, -0.0045527900000000 ] - [ -0.0000951400000000, -0.0027408400000000, -0.0046394000000000 ] - [ 0.0000652200000000, -0.0027836200000000, -0.0042464700000000 ] - [ -0.0000627100000000, 0.0032544400000000, 0.0041202400000000 ] - [ 0.0000619800000000, 0.0032490900000000, 0.0040655000000000 ] - [ 0.0001787100000000, 0.0052516600000000, 0.0049945100000000 ] - [ -0.0000072700000000, 0.0034386800000000, 0.0044506900000000 ] - [ -0.0001787100000000, 0.0052516600000000, -0.0049945100000000 ] - [ 0.0000072700000000, 0.0034386800000000, -0.0044506900000000 ] - [ 0.0000627100000000, 0.0032544400000000, -0.0041202400000000 ] - [ -0.0000619800000000, 0.0032490900000000, -0.0040655000000000 ] - [ -0.0037264600000000, 0.0011803600000000, 0.0000043000000000 ] - [ 0.0018917400000000, -0.0028848800000000, 0.0045527900000000 ] - [ 0.0000951400000000, -0.0027408400000000, 0.0046394000000000 ] - [ -0.0000652200000000, -0.0027836200000000, 0.0042464700000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.1659534100000000, -0.0008802300000000, -0.1609317700000000 ] - [ -0.0002202100000000, -0.0016631600000000, -0.0019702300000000 ] - [ -0.0003035600000000, -0.0016653600000000, 0.0027943500000000 ] - [ -0.0005788400000000, -0.0016621200000000, 0.0014602600000000 ] - [ 0.0010367200000000, 0.0027385000000000, 0.0006703600000000 ] - [ -0.0006842800000000, 0.0021464100000000, 0.0006678000000000 ] - [ -0.0006812300000000, 0.0011790200000000, 0.0006715500000000 ] - [ 0.0010274500000000, 0.0006021000000000, 0.0006684200000000 ] - [ -0.0000304200000000, 0.0026365000000000, 0.0008291200000000 ] - [ -0.0000836700000000, 0.0017172100000000, 0.0001812100000000 ] - [ -0.0000267300000000, 0.0006940300000000, 0.0008287100000000 ] - [ -0.0000864500000000, 0.0016047300000000, 0.0001847800000000 ] - [ -0.0023390300000000, -0.0008000100000000, -0.0080255600000000 ] - [ -0.0021927800000000, -0.0025476800000000, -0.0080501400000000 ] - [ 0.0004674700000000, -0.0014779100000000, 0.0019672700000000 ] - [ 0.0004633500000000, -0.0018452500000000, 0.0019661200000000 ] - [ 0.0006191100000000, 0.0046341600000000, -0.0036835800000000 ] - [ -0.0005726100000000, 0.0030725000000000, -0.0025435800000000 ] - [ -0.0000679200000000, 0.0020987100000000, -0.0001305800000000 ] - [ 0.0000872400000000, 0.0023791600000000, -0.0005111100000000 ] - [ 0.0006215300000000, 0.0004627800000000, -0.0007157300000000 ] - [ -0.0005704000000000, 0.0020173100000000, 0.0004158600000000 ] - [ -0.0000692500000000, 0.0029971800000000, 0.0028260700000000 ] - [ 0.0000887600000000, 0.0027160400000000, 0.0024443300000000 ] - [ 0.0002990000000000, -0.0035625300000000, 0.0024763700000000 ] - [ -0.0007187700000000, -0.0023833800000000, -0.0000143500000000 ] - [ -0.0145331300000000, 0.0012917000000000, 0.0160337000000000 ] - [ 0.0013059600000000, -0.0015954400000000, -0.0027496100000000 ] - [ -0.0147631800000000, -0.0063800100000000, 0.0192677200000000 ] - [ 0.0013158400000000, -0.0035072300000000, 0.0001834600000000 ] - [ 0.0003016100000000, -0.0015389600000000, 0.0054198500000000 ] - [ -0.0007159300000000, -0.0027110100000000, 0.0029459900000000 ] - [ 0.0003716900000000, -0.0013589200000000, -0.0016434400000000 ] - [ 0.0003706200000000, -0.0019656700000000, -0.0016431300000000 ] - [ -0.0002944300000000, -0.0016847900000000, 0.0011368500000000 ] - [ -0.0002947900000000, -0.0016402400000000, 0.0011369000000000 ] - [ 0.0017028700000000, -0.0003423500000000, 0.0019721700000000 ] - [ -0.0006461800000000, 0.0014131800000000, 0.0002133700000000 ] - [ 0.0017120500000000, 0.0036559700000000, 0.0019846200000000 ] - [ -0.0006453200000000, 0.0019129400000000, 0.0002201600000000 ] - [ 0.0008209500000000, 0.0010338000000000, 0.0002545100000000 ] - [ -0.0029172900000000, -0.0011258100000000, 0.0028853200000000 ] - [ -0.0029197300000000, 0.0044364200000000, 0.0029036100000000 ] - [ 0.0008140600000000, 0.0022856000000000, 0.0002603700000000 ] - [ -0.0001926600000000, -0.0016617900000000, -0.0019998800000000 ] - [ -0.0005650800000000, -0.0016611300000000, -0.0012105800000000 ] - [ 0.0004462800000000, -0.0016630400000000, 0.0012626800000000 ] - [ 0.0001509100000000, -0.0016617100000000, 0.0010548400000000 ] - [ -0.0067287400000000, -0.0072862600000000, -0.0012924300000000 ] - [ -0.0002196900000000, 0.0026890400000000, -0.0032058100000000 ] - [ 0.0003276500000000, 0.0031112600000000, 0.0004582200000000 ] - [ -0.0003546800000000, 0.0024845100000000, 0.0000613100000000 ] - [ -0.0067057900000000, 0.0123382300000000, 0.0017452200000000 ] - [ -0.0002145100000000, 0.0024141200000000, -0.0002352200000000 ] - [ 0.0003285100000000, 0.0019731600000000, 0.0034163800000000 ] - [ -0.0003533600000000, 0.0026042400000000, 0.0030134700000000 ] - [ -0.0000790300000000, -0.0024128500000000, -0.0004175300000000 ] - [ 0.0001687700000000, -0.0023340000000000, -0.0007199000000000 ] - [ 0.0001952400000000, -0.0027574400000000, -0.0019217900000000 ] - [ -0.0003196000000000, -0.0024298900000000, -0.0019878800000000 ] - [ 0.0001950400000000, -0.0023298500000000, 0.0010277900000000 ] - [ -0.0003197800000000, -0.0026590200000000, 0.0009644500000000 ] - [ -0.0000777200000000, -0.0026789100000000, 0.0025373300000000 ] - [ 0.0001666100000000, -0.0027552900000000, 0.0022357400000000 ] - [ -0.0599867400000000, -0.0248899800000000, 0.0605914800000000 ] - [ 0.0000834100000000, -0.0013718400000000, -0.0003607300000000 ] - [ -0.0001129400000000, -0.0011636900000000, -0.0053861200000000 ] - [ -0.0000026000000000, -0.0009844400000000, -0.0042416800000000 ] - [ 0.0004439500000000, 0.0010256000000000, -0.0038965600000000 ] - [ -0.0007982700000000, 0.0011355800000000, -0.0037586100000000 ] - [ -0.0002653300000000, 0.0020677900000000, -0.0023284200000000 ] - [ 0.0005500100000000, 0.0014773900000000, -0.0022673100000000 ] - [ -0.0002637600000000, 0.0005117600000000, 0.0030601600000000 ] - [ 0.0005514100000000, 0.0011145900000000, 0.0031161900000000 ] - [ 0.0004383100000000, 0.0015667500000000, 0.0014829300000000 ] - [ -0.0007889900000000, 0.0014577100000000, 0.0016226500000000 ] - [ -0.0575998800000000, 0.0214501800000000, 0.0653855100000000 ] - [ 0.0000426900000000, -0.0012508000000000, 0.0049491400000000 ] - [ -0.0001160700000000, -0.0014255100000000, -0.0000106200000000 ] - [ -0.0000006800000000, -0.0016059200000000, 0.0011399900000000 ] - [ -0.0001318200000000, -0.0023207700000000, -0.0007292400000000 ] - [ 0.0001377100000000, -0.0018180900000000, -0.0014637100000000 ] - [ -0.0001026200000000, -0.0009898400000000, -0.0040333400000000 ] - [ 0.0001049400000000, -0.0010996700000000, -0.0036868300000000 ] - [ -0.0016007100000000, 0.0021383500000000, -0.0043565400000000 ] - [ 0.0020889200000000, 0.0007987700000000, -0.0044411400000000 ] - [ -0.0011164300000000, -0.0069214100000000, -0.0065307300000000 ] - [ -0.0002505300000000, 0.0005592700000000, -0.0020244900000000 ] - [ -0.0011019000000000, 0.0095631300000000, -0.0011059700000000 ] - [ -0.0002544200000000, 0.0020382400000000, 0.0033657600000000 ] - [ -0.0016000000000000, 0.0004683600000000, 0.0010229600000000 ] - [ 0.0020914100000000, 0.0017987900000000, 0.0009355900000000 ] - [ -0.0001307400000000, -0.0002733300000000, 0.0046512400000000 ] - [ 0.0001361000000000, -0.0007746600000000, 0.0039157500000000 ] - [ -0.0001022500000000, -0.0016043200000000, 0.0013464300000000 ] - [ 0.0001046000000000, -0.0014938700000000, 0.0016925400000000 ] - [ 0.0017923200000000, 0.0007920600000000, -0.0016604000000000 ] - [ -0.0005259000000000, -0.0023781100000000, -0.0026618600000000 ] - [ -0.0002053400000000, -0.0033188800000000, -0.0058669300000000 ] - [ 0.0002409600000000, -0.0031082300000000, -0.0052385700000000 ] - [ 0.0002715000000000, 0.0021093600000000, 0.0001149000000000 ] - [ -0.0006579000000000, 0.0028521500000000, 0.0029663700000000 ] - [ -0.0015631900000000, 0.0027493700000000, 0.0079624000000000 ] - [ 0.0024502400000000, 0.0034146900000000, 0.0050904700000000 ] - [ -0.0013735400000000, 0.0031938500000000, -0.0000443300000000 ] - [ 0.0024563600000000, 0.0024026600000000, -0.0032649400000000 ] - [ 0.0002663300000000, 0.0036996300000000, -0.0082530200000000 ] - [ -0.0006482600000000, 0.0029606800000000, -0.0054104100000000 ] - [ 0.0017858500000000, -0.0065925200000000, 0.0067518100000000 ] - [ -0.0005303000000000, -0.0034273200000000, 0.0057301800000000 ] - [ -0.0002043500000000, -0.0024951500000000, 0.0025160000000000 ] - [ 0.0002399200000000, -0.0027029300000000, 0.0031387100000000 ] - [ -0.0027485100000000, -0.0059866000000000, -0.0015903900000000 ] - [ 0.0016797400000000, -0.0031751800000000, -0.0026136800000000 ] - [ -0.0000450500000000, -0.0027938800000000, -0.0061254200000000 ] - [ -0.0000345700000000, -0.0029071500000000, -0.0053310400000000 ] - [ -0.0002668000000000, 0.0030633800000000, 0.0032854800000000 ] - [ 0.0003342100000000, 0.0031959600000000, 0.0034083200000000 ] - [ -0.0000978400000000, 0.0016132400000000, 0.0044271500000000 ] - [ -0.0000785200000000, 0.0027561500000000, 0.0047349400000000 ] - [ -0.0000965400000000, 0.0041889500000000, -0.0039472800000000 ] - [ -0.0000798900000000, 0.0030512900000000, -0.0036398000000000 ] - [ -0.0002667800000000, 0.0027465200000000, -0.0050949200000000 ] - [ 0.0003342200000000, 0.0026140800000000, -0.0049732100000000 ] - [ -0.0027395500000000, 0.0001534200000000, 0.0068195000000000 ] - [ 0.0016719300000000, -0.0026461900000000, 0.0057704400000000 ] - [ -0.0000465000000000, -0.0030168100000000, 0.0022513500000000 ] - [ -0.0000329600000000, -0.0029039200000000, 0.0030470700000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0009533300000000, -0.0003118100000000, 0.0006194600000000 ] - [ 0.0011463100000000, -0.0023996600000000, -0.0005759800000000 ] - [ -0.0002509400000000, -0.0016216000000000, -0.0000688900000000 ] - [ 0.0002546100000000, -0.0017462400000000, 0.0000883100000000 ] - [ 0.0039036000000000, 0.0032714800000000, 0.0146897800000000 ] - [ 0.0030821200000000, 0.0008844700000000, -0.0012982600000000 ] - [ -0.0009288800000000, 0.0014130400000000, -0.0002983800000000 ] - [ 0.0008173500000000, 0.0017691700000000, 0.0007155300000000 ] - [ 0.0039472400000000, 0.0000470000000000, -0.0146060800000000 ] - [ 0.0030785000000000, 0.0024486000000000, 0.0013231900000000 ] - [ -0.0009240900000000, 0.0019077900000000, 0.0003024300000000 ] - [ 0.0008168000000000, 0.0015578200000000, -0.0007194400000000 ] - [ -0.0009656700000000, -0.0030138600000000, -0.0006210200000000 ] - [ 0.0011483600000000, -0.0009442400000000, 0.0005670100000000 ] - [ -0.0002523400000000, -0.0017026200000000, 0.0000681900000000 ] - [ 0.0002557400000000, -0.0015759300000000, -0.0000875300000000 ] - [ -0.0709164000000000, 0.0031180500000000, -0.0013177100000000 ] - [ 0.0064269500000000, 0.0025671600000000, -0.0014787900000000 ] - [ -0.0002951600000000, 0.0025472800000000, -0.0014790400000000 ] - [ 0.0004111400000000, 0.0025475000000000, -0.0014779000000000 ] - [ 0.0010332400000000, 0.0024614800000000, 0.0046433300000000 ] - [ 0.0010265900000000, 0.0026418600000000, -0.0017016600000000 ] - [ 0.0011930500000000, 0.0024175800000000, -0.0008332500000000 ] - [ 0.0011894400000000, 0.0026760000000000, 0.0037923300000000 ] - [ -0.0004051900000000, -0.0025464400000000, -0.0014797300000000 ] - [ 0.0004236200000000, -0.0025472900000000, -0.0014761200000000 ] - [ -0.0004049200000000, -0.0025467800000000, -0.0014772100000000 ] - [ 0.0004234900000000, -0.0025455100000000, -0.0014815800000000 ] - [ 0.0000424600000000, -0.0004990900000000, 0.0006156000000000 ] - [ 0.0000326200000000, -0.0046190000000000, 0.0023502000000000 ] - [ -0.0000065700000000, -0.0024811800000000, 0.0015800800000000 ] - [ -0.0000072100000000, -0.0026094600000000, 0.0013759200000000 ] - [ 0.0018767500000000, 0.0095719400000000, -0.0067293900000000 ] - [ 0.0024287400000000, -0.0019207500000000, -0.0002194500000000 ] - [ -0.0004586300000000, -0.0015454600000000, 0.0003253000000000 ] - [ 0.0005998400000000, -0.0019292700000000, -0.0003550300000000 ] - [ -0.0005879600000000, 0.0019082700000000, -0.0001949600000000 ] - [ 0.0005379900000000, 0.0014796900000000, 0.0003200600000000 ] - [ -0.0003096200000000, 0.0016055900000000, 0.0000786200000000 ] - [ 0.0003319300000000, 0.0017442000000000, -0.0001687500000000 ] - [ -0.0005928700000000, 0.0014017800000000, 0.0001948100000000 ] - [ 0.0005405600000000, 0.0018426800000000, -0.0003190500000000 ] - [ -0.0003115400000000, 0.0017179000000000, -0.0000783500000000 ] - [ 0.0003338900000000, 0.0015769500000000, 0.0001666300000000 ] - [ 0.0019041900000000, -0.0128390700000000, 0.0067055400000000 ] - [ 0.0024177000000000, -0.0013892300000000, 0.0002147700000000 ] - [ -0.0004546600000000, -0.0017761600000000, -0.0003308400000000 ] - [ 0.0005967600000000, -0.0013946500000000, 0.0003531800000000 ] - [ 0.0000960100000000, 0.0028944800000000, -0.0016076000000000 ] - [ 0.0000900300000000, 0.0021894800000000, -0.0013472900000000 ] - [ -0.0000115600000000, 0.0025438900000000, -0.0014760500000000 ] - [ -0.0000123700000000, 0.0025428800000000, -0.0014840000000000 ] - [ -0.0009754600000000, 0.0025446600000000, 0.0014811200000000 ] - [ 0.0007371200000000, 0.0025415800000000, 0.0014768700000000 ] - [ -0.0001706400000000, 0.0025417200000000, 0.0014782400000000 ] - [ 0.0002081500000000, 0.0025440800000000, 0.0014794800000000 ] - [ 0.0005458300000000, -0.0038386500000000, -0.0022889000000000 ] - [ 0.0005373400000000, -0.0012485000000000, -0.0006704200000000 ] - [ 0.0005439900000000, -0.0028193500000000, 0.0001005900000000 ] - [ 0.0005393300000000, -0.0022663400000000, -0.0030559600000000 ] - [ -0.0140658100000000, -0.0026635500000000, 0.0014182600000000 ] - [ 0.0005034200000000, -0.0025350800000000, 0.0014805800000000 ] - [ -0.0002511300000000, -0.0025458700000000, 0.0014772000000000 ] - [ 0.0003382300000000, -0.0025467300000000, 0.0014770400000000 ] - [ -0.0002579800000000, -0.0019593700000000, -0.0030885400000000 ] - [ -0.0002458100000000, -0.0006170100000000, -0.0022864700000000 ] - [ 0.0000185200000000, -0.0013103200000000, -0.0027485100000000 ] - [ 0.0000195800000000, -0.0012826100000000, -0.0026301800000000 ] - [ -0.0047915400000000, 0.0033789900000000, -0.0009612700000000 ] - [ -0.0047559600000000, -0.0007850500000000, -0.0044227000000000 ] - [ 0.0002941200000000, 0.0012061100000000, -0.0046775800000000 ] - [ 0.0002977000000000, 0.0013855600000000, -0.0006948600000000 ] - [ 0.0320870300000000, 0.0011653400000000, 0.0025341900000000 ] - [ -0.0028132300000000, 0.0012887500000000, 0.0026823800000000 ] - [ 0.0005551400000000, 0.0012972900000000, 0.0026886200000000 ] - [ -0.0008960100000000, 0.0012964900000000, 0.0026897000000000 ] - [ 0.0022063200000000, -0.0012957600000000, 0.0026906600000000 ] - [ -0.0017175200000000, -0.0012948200000000, 0.0026950500000000 ] - [ 0.0002524100000000, -0.0012949400000000, 0.0026908000000000 ] - [ -0.0002719500000000, -0.0012961100000000, 0.0026880800000000 ] - [ 0.0318078800000000, -0.0015069300000000, -0.0027126300000000 ] - [ -0.0014706900000000, -0.0013099000000000, -0.0026849200000000 ] - [ 0.0006243200000000, -0.0012979900000000, -0.0026879300000000 ] - [ -0.0006538000000000, -0.0012980000000000, -0.0026883700000000 ] - [ 0.0003865300000000, 0.0013011800000000, -0.0026910200000000 ] - [ -0.0006623400000000, 0.0012983400000000, -0.0026898000000000 ] - [ 0.0002414600000000, 0.0012972000000000, -0.0026904000000000 ] - [ -0.0003332100000000, 0.0012978200000000, -0.0026870000000000 ] - [ 0.0001511400000000, 0.0003975400000000, 0.0034521100000000 ] - [ 0.0001566300000000, 0.0022103400000000, 0.0019218900000000 ] - [ 0.0000426100000000, 0.0012590300000000, 0.0026612800000000 ] - [ 0.0000438900000000, 0.0013356800000000, 0.0027187200000000 ] - [ -0.0046206300000000, -0.0017698300000000, 0.0000748400000000 ] - [ -0.0045919000000000, -0.0008430500000000, 0.0052951700000000 ] - [ 0.0000866200000000, -0.0004754700000000, 0.0034680200000000 ] - [ 0.0000886900000000, -0.0021187800000000, 0.0019130500000000 ] - [ 0.0042978000000000, -0.0029054300000000, -0.0042148300000000 ] - [ -0.0017575900000000, -0.0029061800000000, -0.0041810800000000 ] - [ 0.0020454300000000, -0.0029072200000000, -0.0041864500000000 ] - [ -0.0010228300000000, -0.0029047700000000, -0.0041919500000000 ] - [ -0.0002454500000000, 0.0021868000000000, 0.0049726200000000 ] - [ -0.0002421300000000, 0.0036246000000000, 0.0034006300000000 ] - [ -0.0000251400000000, 0.0025468400000000, 0.0035217400000000 ] - [ -0.0000218400000000, 0.0032645100000000, 0.0048619200000000 ] - [ 0.0037120100000000, 0.0028762700000000, -0.0041750700000000 ] - [ -0.0031886900000000, 0.0029184900000000, -0.0041980200000000 ] - [ 0.0002385200000000, 0.0029049300000000, -0.0041889900000000 ] - [ -0.0002645000000000, 0.0029049400000000, -0.0041886700000000 ] - [ 0.0017686800000000, -0.0016658800000000, 0.0025330400000000 ] - [ 0.0022495000000000, -0.0042933500000000, 0.0058794600000000 ] - [ 0.0000347700000000, -0.0030099900000000, 0.0044473400000000 ] - [ 0.0000360900000000, -0.0028010700000000, 0.0039302100000000 ] - [ -0.0004931500000000, -0.0022503100000000, -0.0049677400000000 ] - [ -0.0004884700000000, -0.0035555300000000, -0.0034130200000000 ] - [ 0.0000303100000000, -0.0027382900000000, -0.0040705900000000 ] - [ 0.0000336800000000, -0.0030697100000000, -0.0043061400000000 ] - [ 0.0008731800000000, 0.0029056600000000, 0.0042059700000000 ] - [ -0.0007850800000000, 0.0029039200000000, 0.0041878000000000 ] - [ 0.0019658900000000, 0.0029069400000000, 0.0041853100000000 ] - [ -0.0008378400000000, 0.0029056500000000, 0.0041902000000000 ] - [ -0.0008374000000000, 0.0047205000000000, -0.0030430200000000 ] - [ -0.0008122100000000, 0.0010721000000000, -0.0053398400000000 ] - [ 0.0000422300000000, 0.0029987700000000, -0.0044230500000000 ] - [ 0.0000435400000000, 0.0028128800000000, -0.0039540100000000 ] - [ 0.0012488500000000, -0.0028922100000000, 0.0041813300000000 ] - [ -0.0007127100000000, -0.0029033100000000, 0.0041875900000000 ] - [ 0.0001987800000000, -0.0029043600000000, 0.0041902900000000 ] - [ -0.0002103600000000, -0.0029045400000000, 0.0041895700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0017376700000000, 0.0018369600000000, 0.0020769600000000 ] - [ -0.0007550300000000, -0.0010601400000000, 0.0005277600000000 ] - [ 0.0002828900000000, -0.0014556300000000, -0.0004478600000000 ] - [ -0.0000255000000000, -0.0015516600000000, -0.0001691300000000 ] - [ -0.0033806500000000, -0.0061829200000000, -0.0039170200000000 ] - [ 0.0002546900000000, 0.0007480700000000, -0.0009551900000000 ] - [ -0.0009075000000000, 0.0005093200000000, 0.0010113000000000 ] - [ -0.0000036400000000, 0.0011630300000000, -0.0001641500000000 ] - [ 0.0033806500000000, -0.0061829200000000, -0.0039170200000000 ] - [ -0.0002546900000000, 0.0007480700000000, -0.0009551900000000 ] - [ 0.0009075000000000, 0.0005093200000000, 0.0010113000000000 ] - [ 0.0000036400000000, 0.0011630300000000, -0.0001641500000000 ] - [ -0.0017376700000000, 0.0018369600000000, 0.0020769600000000 ] - [ 0.0007550300000000, -0.0010601400000000, 0.0005277600000000 ] - [ -0.0002828900000000, -0.0014556300000000, -0.0004478600000000 ] - [ 0.0000255000000000, -0.0015516600000000, -0.0001691300000000 ] - [ 0.0000000000000000, -0.2248713200000000, -0.0168026400000000 ] - [ 0.0000000000000000, -0.0009140500000000, -0.0010171000000000 ] - [ 0.0000000000000000, 0.0020403700000000, -0.0013602100000000 ] - [ 0.0000000000000000, 0.0023201700000000, -0.0016397800000000 ] - [ 0.0000916300000000, -0.0003234800000000, 0.0015744000000000 ] - [ -0.0000916300000000, -0.0003234800000000, 0.0015744000000000 ] - [ 0.0001372100000000, 0.0020842600000000, 0.0009569300000000 ] - [ -0.0001372100000000, 0.0020842600000000, 0.0009569300000000 ] - [ 0.0000000000000000, -0.0010364600000000, -0.0046974300000000 ] - [ 0.0000000000000000, -0.0021918400000000, -0.0017569900000000 ] - [ 0.0000000000000000, -0.0010426200000000, -0.0004710800000000 ] - [ 0.0000000000000000, -0.0021932100000000, -0.0011235400000000 ] - [ 0.0020459300000000, -0.0000149700000000, 0.0009659800000000 ] - [ -0.0020459300000000, -0.0000149700000000, 0.0009659800000000 ] - [ 0.0000629800000000, -0.0022901800000000, 0.0014785300000000 ] - [ -0.0000629800000000, -0.0022901800000000, 0.0014785300000000 ] - [ 0.0093030200000000, 0.0063962300000000, -0.0098408800000000 ] - [ -0.0023600800000000, -0.0028259700000000, 0.0001372000000000 ] - [ 0.0005217000000000, -0.0022206800000000, 0.0005693400000000 ] - [ -0.0001687400000000, -0.0017378200000000, -0.0000605900000000 ] - [ -0.0003015200000000, 0.0041532000000000, 0.0002194300000000 ] - [ -0.0000286100000000, 0.0024805200000000, -0.0001131500000000 ] - [ 0.0000401100000000, 0.0022465500000000, -0.0001363100000000 ] - [ 0.0001112900000000, 0.0019655500000000, -0.0002097400000000 ] - [ 0.0003015200000000, 0.0041532000000000, 0.0002194300000000 ] - [ 0.0000286100000000, 0.0024805200000000, -0.0001131500000000 ] - [ -0.0000401100000000, 0.0022465500000000, -0.0001363100000000 ] - [ -0.0001112900000000, 0.0019655500000000, -0.0002097400000000 ] - [ -0.0093030200000000, 0.0063962300000000, -0.0098408800000000 ] - [ 0.0023600800000000, -0.0028259700000000, 0.0001372000000000 ] - [ -0.0005217000000000, -0.0022206800000000, 0.0005693400000000 ] - [ 0.0001687400000000, -0.0017378200000000, -0.0000605900000000 ] - [ -0.0003570400000000, 0.0052038300000000, -0.0015425700000000 ] - [ 0.0003570400000000, 0.0052038300000000, -0.0015425700000000 ] - [ -0.0000007400000000, 0.0028164900000000, -0.0016031100000000 ] - [ 0.0000007400000000, 0.0028164900000000, -0.0016031100000000 ] - [ 0.0000000000000000, 0.0051683000000000, 0.0012173500000000 ] - [ 0.0000000000000000, 0.0033564900000000, 0.0017370100000000 ] - [ 0.0000000000000000, 0.0040457000000000, 0.0013913300000000 ] - [ 0.0000000000000000, 0.0027732200000000, 0.0013612500000000 ] - [ -0.0002762100000000, -0.0040317700000000, -0.0010456500000000 ] - [ 0.0002762100000000, -0.0040317700000000, -0.0010456500000000 ] - [ -0.0012945200000000, -0.0040244200000000, -0.0034559100000000 ] - [ 0.0012945200000000, -0.0040244200000000, -0.0034559100000000 ] - [ 0.0000000000000000, 0.0389467100000000, 0.0280961200000000 ] - [ 0.0000000000000000, -0.0046422600000000, 0.0017773000000000 ] - [ 0.0000000000000000, -0.0031159900000000, 0.0010105700000000 ] - [ 0.0000000000000000, -0.0027351900000000, 0.0012663700000000 ] - [ -0.0020062300000000, -0.0035529900000000, -0.0022320400000000 ] - [ 0.0020062300000000, -0.0035529900000000, -0.0022320400000000 ] - [ -0.0001435500000000, -0.0015403000000000, -0.0025323000000000 ] - [ 0.0001435500000000, -0.0015403000000000, -0.0025323000000000 ] - [ -0.0004217300000000, 0.0018490200000000, -0.0022769700000000 ] - [ 0.0004217300000000, 0.0018490200000000, -0.0022769700000000 ] - [ -0.0006285700000000, 0.0028269900000000, -0.0022974300000000 ] - [ 0.0006285700000000, 0.0028269900000000, -0.0022974300000000 ] - [ 0.0000000000000000, 0.0545218500000000, 0.0262748600000000 ] - [ 0.0000000000000000, 0.0032485700000000, 0.0034970300000000 ] - [ 0.0000000000000000, 0.0020211500000000, 0.0022050100000000 ] - [ 0.0000000000000000, 0.0014930700000000, 0.0027502300000000 ] - [ 0.0000000000000000, -0.0043256300000000, 0.0001478800000000 ] - [ 0.0000000000000000, -0.0021157500000000, 0.0017776000000000 ] - [ 0.0000000000000000, -0.0021610600000000, 0.0037204400000000 ] - [ 0.0000000000000000, -0.0014725900000000, 0.0028225900000000 ] - [ 0.0000000000000000, 0.1147175400000000, -0.0126744300000000 ] - [ 0.0000000000000000, 0.0019861100000000, -0.0044606400000000 ] - [ 0.0000000000000000, -0.0007706500000000, -0.0028883400000000 ] - [ 0.0000000000000000, -0.0010753600000000, -0.0026433100000000 ] - [ 0.0000000000000000, -0.0010924000000000, -0.0025577300000000 ] - [ 0.0000000000000000, 0.0010592000000000, -0.0027051600000000 ] - [ 0.0000000000000000, 0.0001843300000000, -0.0027877300000000 ] - [ 0.0000000000000000, 0.0008355900000000, -0.0028953900000000 ] - [ 0.0003396600000000, -0.0008705600000000, 0.0031213700000000 ] - [ -0.0003396600000000, -0.0008705600000000, 0.0031213700000000 ] - [ 0.0000045200000000, 0.0010303000000000, 0.0029101000000000 ] - [ -0.0000045200000000, 0.0010303000000000, 0.0029101000000000 ] - [ 0.0069659200000000, 0.0038275200000000, 0.0069264200000000 ] - [ -0.0069659200000000, 0.0038275200000000, 0.0069264200000000 ] - [ 0.0003680400000000, -0.0007859700000000, 0.0027906000000000 ] - [ -0.0003680400000000, -0.0007859700000000, 0.0027906000000000 ] - [ 0.0000000000000000, 0.0012255600000000, -0.0060218500000000 ] - [ 0.0000000000000000, -0.0024007700000000, -0.0049049500000000 ] - [ 0.0000000000000000, -0.0024350100000000, -0.0034965600000000 ] - [ 0.0000000000000000, -0.0028401700000000, -0.0038052100000000 ] - [ -0.0004195200000000, 0.0028577300000000, 0.0049706700000000 ] - [ 0.0004195200000000, 0.0028577300000000, 0.0049706700000000 ] - [ -0.0006572400000000, 0.0029058000000000, 0.0032339700000000 ] - [ 0.0006572400000000, 0.0029058000000000, 0.0032339700000000 ] - [ 0.0000000000000000, 0.0055744300000000, -0.0026135400000000 ] - [ 0.0000000000000000, 0.0022634600000000, -0.0036123600000000 ] - [ 0.0000000000000000, 0.0028663300000000, -0.0044082500000000 ] - [ 0.0000000000000000, 0.0029290400000000, -0.0041688700000000 ] - [ -0.0005527000000000, 0.0018977800000000, 0.0035334600000000 ] - [ 0.0005527000000000, 0.0018977800000000, 0.0035334600000000 ] - [ -0.0000611500000000, -0.0027405100000000, 0.0041413800000000 ] - [ 0.0000611500000000, -0.0027405100000000, 0.0041413800000000 ] - [ 0.0007173500000000, -0.0046662300000000, -0.0036287500000000 ] - [ -0.0007173500000000, -0.0046662300000000, -0.0036287500000000 ] - [ 0.0002694500000000, -0.0032115500000000, -0.0043078700000000 ] - [ -0.0002694500000000, -0.0032115500000000, -0.0043078700000000 ] - [ 0.0000000000000000, 0.0028369400000000, -0.0009586700000000 ] - [ 0.0000000000000000, 0.0029429100000000, 0.0040271100000000 ] - [ 0.0000000000000000, 0.0025435900000000, 0.0075799800000000 ] - [ 0.0000000000000000, 0.0027068300000000, 0.0046391000000000 ] - [ 0.0046871200000000, 0.0024639400000000, -0.0058666900000000 ] - [ -0.0046871200000000, 0.0024639400000000, -0.0058666900000000 ] - [ 0.0000971200000000, 0.0028366000000000, -0.0038609900000000 ] - [ -0.0000971200000000, 0.0028366000000000, -0.0038609900000000 ] - [ 0.0000000000000000, -0.0091953700000000, 0.0054469500000000 ] - [ 0.0000000000000000, -0.0037895200000000, 0.0041437200000000 ] - [ 0.0000000000000000, -0.0031785700000000, 0.0042708600000000 ] - [ 0.0000000000000000, -0.0030355100000000, 0.0043480800000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0017575500000000, -0.0051791300000000, -0.0020949200000000 ] - [ 0.0007604000000000, -0.0022661200000000, -0.0005268700000000 ] - [ -0.0002867700000000, -0.0018676200000000, 0.0004510700000000 ] - [ 0.0000266900000000, -0.0017713700000000, 0.0001676100000000 ] - [ 0.0032816200000000, 0.0095070600000000, 0.0037593500000000 ] - [ -0.0002376400000000, 0.0025743000000000, 0.0009542300000000 ] - [ 0.0009107900000000, 0.0028191500000000, -0.0010123000000000 ] - [ 0.0000020300000000, 0.0021657500000000, 0.0001634900000000 ] - [ -0.0032816200000000, 0.0095070600000000, 0.0037593500000000 ] - [ 0.0002376400000000, 0.0025743000000000, 0.0009542300000000 ] - [ -0.0009107900000000, 0.0028191500000000, -0.0010123000000000 ] - [ -0.0000020300000000, 0.0021657500000000, 0.0001634900000000 ] - [ 0.0017575500000000, -0.0051791300000000, -0.0020949200000000 ] - [ -0.0007604000000000, -0.0022661200000000, -0.0005268700000000 ] - [ 0.0002867700000000, -0.0018676200000000, 0.0004510700000000 ] - [ -0.0000266900000000, -0.0017713700000000, 0.0001676100000000 ] - [ 0.0000000000000000, 0.2214428600000000, 0.0155095200000000 ] - [ 0.0000000000000000, 0.0060004900000000, -0.0019308300000000 ] - [ 0.0000000000000000, 0.0030514800000000, -0.0016035800000000 ] - [ 0.0000000000000000, 0.0027748300000000, -0.0013177100000000 ] - [ -0.0000908000000000, 0.0054152500000000, 0.0013949100000000 ] - [ 0.0000908000000000, 0.0054152500000000, 0.0013949100000000 ] - [ -0.0001199700000000, 0.0030018000000000, 0.0019699500000000 ] - [ 0.0001199700000000, 0.0030018000000000, 0.0019699500000000 ] - [ 0.0000000000000000, -0.0040502300000000, 0.0017811400000000 ] - [ 0.0000000000000000, -0.0028964100000000, -0.0011962300000000 ] - [ 0.0000000000000000, -0.0040564900000000, -0.0024902200000000 ] - [ 0.0000000000000000, -0.0028980300000000, -0.0018341900000000 ] - [ -0.0020712900000000, -0.0050738500000000, 0.0019871900000000 ] - [ 0.0020712900000000, -0.0050738500000000, 0.0019871900000000 ] - [ -0.0000642400000000, -0.0028007500000000, 0.0014745900000000 ] - [ 0.0000642400000000, -0.0028007500000000, 0.0014745900000000 ] - [ -0.0092484100000000, -0.0096837400000000, 0.0097841000000000 ] - [ 0.0023580700000000, -0.0005045000000000, -0.0001353400000000 ] - [ -0.0005155200000000, -0.0011157200000000, -0.0005687600000000 ] - [ 0.0001705500000000, -0.0015960100000000, 0.0000563900000000 ] - [ 0.0002875900000000, -0.0008288500000000, -0.0002096900000000 ] - [ 0.0000343900000000, 0.0008495700000000, 0.0001172000000000 ] - [ -0.0000426400000000, 0.0010801200000000, 0.0001323200000000 ] - [ -0.0001101400000000, 0.0013597600000000, 0.0002080900000000 ] - [ -0.0002875900000000, -0.0008288500000000, -0.0002096900000000 ] - [ -0.0000343900000000, 0.0008495700000000, 0.0001172000000000 ] - [ 0.0000426400000000, 0.0010801200000000, 0.0001323200000000 ] - [ 0.0001101400000000, 0.0013597600000000, 0.0002080900000000 ] - [ 0.0092484100000000, -0.0096837400000000, 0.0097841000000000 ] - [ -0.0023580700000000, -0.0005045000000000, -0.0001353400000000 ] - [ 0.0005155200000000, -0.0011157200000000, -0.0005687600000000 ] - [ -0.0001705500000000, -0.0015960100000000, 0.0000563900000000 ] - [ 0.0003511400000000, -0.0001097100000000, -0.0014104200000000 ] - [ -0.0003511400000000, -0.0001097100000000, -0.0014104200000000 ] - [ -0.0000003100000000, 0.0022727400000000, -0.0013552900000000 ] - [ 0.0000003100000000, 0.0022727400000000, -0.0013552900000000 ] - [ 0.0000000000000000, -0.0000827900000000, 0.0017279500000000 ] - [ 0.0000000000000000, 0.0017350900000000, 0.0012184200000000 ] - [ 0.0000000000000000, 0.0010427600000000, 0.0015748100000000 ] - [ 0.0000000000000000, 0.0023198300000000, 0.0015961800000000 ] - [ 0.0002772600000000, -0.0010812100000000, -0.0019115900000000 ] - [ -0.0002772600000000, -0.0010812100000000, -0.0019115900000000 ] - [ 0.0012918700000000, -0.0010726200000000, 0.0004976400000000 ] - [ -0.0012918700000000, -0.0010726200000000, 0.0004976400000000 ] - [ 0.0000000000000000, -0.0433460800000000, -0.0246400900000000 ] - [ 0.0000000000000000, -0.0004617900000000, 0.0011826700000000 ] - [ 0.0000000000000000, -0.0019795100000000, 0.0019408400000000 ] - [ 0.0000000000000000, -0.0023634300000000, 0.0016846800000000 ] - [ 0.0020250000000000, 0.0009610300000000, -0.0031475700000000 ] - [ -0.0020250000000000, 0.0009610300000000, -0.0031475700000000 ] - [ 0.0001459700000000, -0.0010542500000000, -0.0028443600000000 ] - [ -0.0001459700000000, -0.0010542500000000, -0.0028443600000000 ] - [ 0.0003583200000000, 0.0007850000000000, -0.0030794100000000 ] - [ -0.0003583200000000, 0.0007850000000000, -0.0030794100000000 ] - [ 0.0006309500000000, -0.0002289500000000, -0.0030859600000000 ] - [ -0.0006309500000000, -0.0002289500000000, -0.0030859600000000 ] - [ 0.0000000000000000, -0.0520204200000000, -0.0203623000000000 ] - [ 0.0000000000000000, -0.0006413600000000, 0.0018695900000000 ] - [ 0.0000000000000000, 0.0005741000000000, 0.0031779700000000 ] - [ 0.0000000000000000, 0.0011015500000000, 0.0026306900000000 ] - [ 0.0000000000000000, 0.0017402800000000, 0.0052485500000000 ] - [ 0.0000000000000000, -0.0004762700000000, 0.0036023400000000 ] - [ 0.0000000000000000, -0.0004342200000000, 0.0016451400000000 ] - [ 0.0000000000000000, -0.0011234100000000, 0.0025551100000000 ] - [ 0.0000000000000000, -0.1090197300000000, 0.0049849300000000 ] - [ 0.0000000000000000, -0.0045719500000000, -0.0009196600000000 ] - [ 0.0000000000000000, -0.0018198500000000, -0.0024891400000000 ] - [ 0.0000000000000000, -0.0015188400000000, -0.0027316300000000 ] - [ 0.0000000000000000, 0.0036997400000000, -0.0028479500000000 ] - [ 0.0000000000000000, 0.0015304500000000, -0.0026797800000000 ] - [ 0.0000000000000000, 0.0024117700000000, -0.0025840200000000 ] - [ 0.0000000000000000, 0.0017594900000000, -0.0024820500000000 ] - [ -0.0003269400000000, 0.0034657400000000, 0.0022588700000000 ] - [ 0.0003269400000000, 0.0034657400000000, 0.0022588700000000 ] - [ -0.0000019500000000, 0.0015634100000000, 0.0024704600000000 ] - [ 0.0000019500000000, 0.0015634100000000, 0.0024704600000000 ] - [ -0.0069724700000000, -0.0064102700000000, -0.0015576900000000 ] - [ 0.0069724700000000, -0.0064102700000000, -0.0015576900000000 ] - [ -0.0003636600000000, -0.0017922700000000, 0.0025940900000000 ] - [ 0.0003636600000000, -0.0017922700000000, 0.0025940900000000 ] - [ 0.0000000000000000, -0.0070565500000000, -0.0024472300000000 ] - [ 0.0000000000000000, -0.0034119800000000, -0.0034763900000000 ] - [ 0.0000000000000000, -0.0033886400000000, -0.0048601400000000 ] - [ 0.0000000000000000, -0.0029742000000000, -0.0045682300000000 ] - [ 0.0004231200000000, 0.0029365500000000, 0.0034040800000000 ] - [ -0.0004231200000000, 0.0029365500000000, 0.0034040800000000 ] - [ 0.0006633300000000, 0.0029007600000000, 0.0051486600000000 ] - [ -0.0006633300000000, 0.0029007600000000, 0.0051486600000000 ] - [ 0.0000000000000000, -0.0002192100000000, -0.0055928200000000 ] - [ 0.0000000000000000, 0.0035340500000000, -0.0047647500000000 ] - [ 0.0000000000000000, 0.0029418600000000, -0.0039638000000000 ] - [ 0.0000000000000000, 0.0028791000000000, -0.0042077700000000 ] - [ 0.0004963100000000, -0.0077177600000000, 0.0048133900000000 ] - [ -0.0004963100000000, -0.0077177600000000, 0.0048133900000000 ] - [ 0.0000606700000000, -0.0030721900000000, 0.0042426900000000 ] - [ -0.0000606700000000, -0.0030721900000000, 0.0042426900000000 ] - [ -0.0007145200000000, -0.0011388000000000, -0.0047476300000000 ] - [ 0.0007145200000000, -0.0011388000000000, -0.0047476300000000 ] - [ -0.0002644600000000, -0.0025958100000000, -0.0040752200000000 ] - [ 0.0002644600000000, -0.0025958100000000, -0.0040752200000000 ] - [ 0.0000000000000000, 0.0029928000000000, 0.0093187000000000 ] - [ 0.0000000000000000, 0.0028731300000000, 0.0043503100000000 ] - [ 0.0000000000000000, 0.0032693000000000, 0.0008001900000000 ] - [ 0.0000000000000000, 0.0031054000000000, 0.0037394900000000 ] - [ -0.0046754600000000, 0.0033653100000000, -0.0025110300000000 ] - [ 0.0046754600000000, 0.0033653100000000, -0.0025110300000000 ] - [ -0.0000957200000000, 0.0029751000000000, -0.0045156600000000 ] - [ 0.0000957200000000, 0.0029751000000000, -0.0045156600000000 ] - [ 0.0000000000000000, 0.0033787100000000, 0.0029557900000000 ] - [ 0.0000000000000000, -0.0020185500000000, 0.0042365800000000 ] - [ 0.0000000000000000, -0.0026301200000000, 0.0041060500000000 ] - [ 0.0000000000000000, -0.0027728300000000, 0.0040314900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0008763000000000, -0.0003497300000000, -0.0021943800000000 ] - [ 0.0000118300000000, -0.0016483500000000, -0.0010614600000000 ] - [ -0.0004474700000000, -0.0018611200000000, 0.0013473800000000 ] - [ -0.0000541800000000, -0.0017830100000000, 0.0009658600000000 ] - [ 0.0159177600000000, 0.0045665900000000, 0.0177748900000000 ] - [ -0.0024831900000000, 0.0013783200000000, -0.0012893500000000 ] - [ -0.0016802000000000, 0.0001836800000000, 0.0039368300000000 ] - [ 0.0011572900000000, 0.0019043600000000, 0.0014667600000000 ] - [ -0.0159177600000000, 0.0045665900000000, 0.0177748900000000 ] - [ 0.0024831900000000, 0.0013783200000000, -0.0012893500000000 ] - [ 0.0016802000000000, 0.0001836800000000, 0.0039368300000000 ] - [ -0.0011572900000000, 0.0019043600000000, 0.0014667600000000 ] - [ -0.0008763000000000, -0.0003497300000000, -0.0021943800000000 ] - [ -0.0000118300000000, -0.0016483500000000, -0.0010614600000000 ] - [ 0.0004474700000000, -0.0018611200000000, 0.0013473800000000 ] - [ 0.0000541800000000, -0.0017830100000000, 0.0009658600000000 ] - [ 0.0000000000000000, -0.0152359100000000, -0.2138259400000000 ] - [ 0.0000000000000000, 0.0029957800000000, -0.0034554100000000 ] - [ 0.0000000000000000, 0.0026705100000000, 0.0013163900000000 ] - [ 0.0000000000000000, 0.0023865400000000, 0.0001201400000000 ] - [ 0.0031636900000000, 0.0024655300000000, 0.0022237100000000 ] - [ -0.0031636900000000, 0.0024655300000000, 0.0022237100000000 ] - [ -0.0023193900000000, 0.0030545400000000, 0.0053989300000000 ] - [ 0.0023193900000000, 0.0030545400000000, 0.0053989300000000 ] - [ 0.0000000000000000, -0.0035578300000000, -0.0004756600000000 ] - [ 0.0000000000000000, -0.0029022000000000, -0.0014437900000000 ] - [ 0.0000000000000000, 0.0006699200000000, -0.0004733500000000 ] - [ 0.0000000000000000, -0.0022663300000000, -0.0014400800000000 ] - [ -0.0008710500000000, -0.0030553500000000, -0.0000382600000000 ] - [ 0.0008710500000000, -0.0030553500000000, -0.0000382600000000 ] - [ 0.0001012900000000, -0.0025457600000000, 0.0026169100000000 ] - [ -0.0001012900000000, -0.0025457600000000, 0.0026169100000000 ] - [ -0.0070140000000000, -0.0143858600000000, 0.0002702500000000 ] - [ 0.0022220800000000, -0.0018730500000000, -0.0017182100000000 ] - [ -0.0003250800000000, -0.0015283500000000, 0.0019358700000000 ] - [ -0.0007468400000000, -0.0011629400000000, 0.0015381100000000 ] - [ -0.0007638600000000, 0.0016955000000000, -0.0004473900000000 ] - [ 0.0001451300000000, 0.0015734200000000, -0.0005141600000000 ] - [ 0.0005034600000000, 0.0018307900000000, 0.0010602800000000 ] - [ -0.0000944000000000, 0.0016085700000000, 0.0007601500000000 ] - [ 0.0007638600000000, 0.0016955000000000, -0.0004473900000000 ] - [ -0.0001451300000000, 0.0015734200000000, -0.0005141600000000 ] - [ -0.0005034600000000, 0.0018307900000000, 0.0010602800000000 ] - [ 0.0000944000000000, 0.0016085700000000, 0.0007601500000000 ] - [ 0.0070140000000000, -0.0143858600000000, 0.0002702500000000 ] - [ -0.0022220800000000, -0.0018730500000000, -0.0017182100000000 ] - [ 0.0003250800000000, -0.0015283500000000, 0.0019358700000000 ] - [ 0.0007468400000000, -0.0011629400000000, 0.0015381100000000 ] - [ 0.0001295200000000, 0.0024800200000000, -0.0032105100000000 ] - [ -0.0001295200000000, 0.0024800200000000, -0.0032105100000000 ] - [ -0.0000044000000000, 0.0024193500000000, -0.0003625200000000 ] - [ 0.0000044000000000, 0.0024193500000000, -0.0003625200000000 ] - [ 0.0000000000000000, 0.0027938600000000, 0.0005216200000000 ] - [ 0.0000000000000000, 0.0022841500000000, 0.0011553100000000 ] - [ 0.0000000000000000, 0.0026330600000000, 0.0024518300000000 ] - [ 0.0000000000000000, 0.0026620100000000, 0.0018363400000000 ] - [ -0.0015801400000000, -0.0005636500000000, -0.0003376700000000 ] - [ 0.0015801400000000, -0.0005636500000000, -0.0003376700000000 ] - [ 0.0008131600000000, -0.0029711300000000, -0.0003275700000000 ] - [ -0.0008131600000000, -0.0029711300000000, -0.0003275700000000 ] - [ 0.0000000000000000, 0.0238431200000000, 0.0046021900000000 ] - [ 0.0000000000000000, -0.0022485100000000, -0.0001861800000000 ] - [ 0.0000000000000000, -0.0030063500000000, 0.0037611800000000 ] - [ 0.0000000000000000, -0.0027558700000000, 0.0028778200000000 ] - [ -0.0008106000000000, -0.0013338400000000, -0.0006483000000000 ] - [ 0.0008106000000000, -0.0013338400000000, -0.0006483000000000 ] - [ 0.0002429300000000, -0.0010939900000000, -0.0039382100000000 ] - [ -0.0002429300000000, -0.0010939900000000, -0.0039382100000000 ] - [ 0.0090253500000000, -0.0017013000000000, -0.0051143800000000 ] - [ -0.0090253500000000, -0.0017013000000000, -0.0051143800000000 ] - [ -0.0014111100000000, 0.0017010100000000, -0.0039164300000000 ] - [ 0.0014111100000000, 0.0017010100000000, -0.0039164300000000 ] - [ 0.0000000000000000, 0.0312360300000000, 0.1058750200000000 ] - [ 0.0000000000000000, 0.0005480300000000, 0.0051058400000000 ] - [ 0.0000000000000000, 0.0022817600000000, -0.0005913600000000 ] - [ 0.0000000000000000, 0.0018670400000000, 0.0009981300000000 ] - [ 0.0000000000000000, -0.0021181700000000, 0.0044065200000000 ] - [ 0.0000000000000000, -0.0010892900000000, 0.0032324700000000 ] - [ 0.0000000000000000, -0.0012542200000000, 0.0013344600000000 ] - [ 0.0000000000000000, -0.0013180800000000, 0.0022012700000000 ] - [ 0.0000000000000000, -0.0172020700000000, 0.0395187700000000 ] - [ 0.0000000000000000, -0.0021777500000000, 0.0002624500000000 ] - [ 0.0000000000000000, -0.0010011400000000, -0.0049376700000000 ] - [ 0.0000000000000000, -0.0008405200000000, -0.0042245800000000 ] - [ 0.0000000000000000, 0.0020396000000000, -0.0030188200000000 ] - [ 0.0000000000000000, 0.0015112800000000, -0.0026573000000000 ] - [ 0.0000000000000000, -0.0000054000000000, -0.0037616200000000 ] - [ 0.0000000000000000, 0.0011470300000000, -0.0028721300000000 ] - [ 0.0007417600000000, 0.0015778100000000, 0.0039745800000000 ] - [ -0.0007417600000000, 0.0015778100000000, 0.0039745800000000 ] - [ -0.0003233500000000, 0.0014415700000000, 0.0015759100000000 ] - [ 0.0003233500000000, 0.0014415700000000, 0.0015759100000000 ] - [ -0.0052691000000000, -0.0022738800000000, 0.0004785600000000 ] - [ 0.0052691000000000, -0.0022738800000000, 0.0004785600000000 ] - [ -0.0000944300000000, -0.0027592700000000, 0.0009260100000000 ] - [ 0.0000944300000000, -0.0027592700000000, 0.0009260100000000 ] - [ 0.0000000000000000, -0.0003032100000000, 0.0050085900000000 ] - [ 0.0000000000000000, -0.0032942200000000, -0.0034960700000000 ] - [ 0.0000000000000000, -0.0017599400000000, -0.0085171400000000 ] - [ 0.0000000000000000, -0.0026538700000000, -0.0050503500000000 ] - [ 0.0010020400000000, 0.0041987500000000, 0.0035254700000000 ] - [ -0.0010020400000000, 0.0041987500000000, 0.0035254700000000 ] - [ -0.0013512300000000, 0.0017784900000000, 0.0036525600000000 ] - [ 0.0013512300000000, 0.0017784900000000, 0.0036525600000000 ] - [ 0.0000000000000000, 0.0012249100000000, 0.0017619300000000 ] - [ 0.0000000000000000, 0.0030040300000000, -0.0031502900000000 ] - [ 0.0000000000000000, 0.0025549600000000, -0.0061921100000000 ] - [ 0.0000000000000000, 0.0028019900000000, -0.0051224000000000 ] - [ 0.0006054200000000, -0.0026975500000000, 0.0117711400000000 ] - [ -0.0006054200000000, -0.0026975500000000, 0.0117711400000000 ] - [ -0.0001362600000000, -0.0029007700000000, 0.0019171000000000 ] - [ 0.0001362600000000, -0.0029007700000000, 0.0019171000000000 ] - [ -0.0007836300000000, -0.0018764500000000, -0.0044345300000000 ] - [ 0.0007836300000000, -0.0018764500000000, -0.0044345300000000 ] - [ 0.0002916600000000, -0.0033378700000000, -0.0048671200000000 ] - [ -0.0002916600000000, -0.0033378700000000, -0.0048671200000000 ] - [ 0.0000000000000000, 0.0010169200000000, 0.0007582500000000 ] - [ 0.0000000000000000, 0.0025852800000000, 0.0042917200000000 ] - [ 0.0000000000000000, 0.0040315500000000, 0.0016927500000000 ] - [ 0.0000000000000000, 0.0031877600000000, 0.0036525500000000 ] - [ 0.0017326800000000, 0.0021243100000000, -0.0006398100000000 ] - [ -0.0017326800000000, 0.0021243100000000, -0.0006398100000000 ] - [ -0.0002624600000000, 0.0032392800000000, -0.0057832000000000 ] - [ 0.0002624600000000, 0.0032392800000000, -0.0057832000000000 ] - [ 0.0000000000000000, -0.0034017900000000, 0.0081307800000000 ] - [ 0.0000000000000000, -0.0028824200000000, 0.0053808200000000 ] - [ 0.0000000000000000, -0.0028083200000000, 0.0028430400000000 ] - [ 0.0000000000000000, -0.0029310300000000, 0.0032464700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0008801300000000, -0.0029738400000000, 0.0022041800000000 ] - [ -0.0000128300000000, -0.0016835600000000, 0.0010665000000000 ] - [ 0.0004466400000000, -0.0014682100000000, -0.0013480600000000 ] - [ 0.0000561100000000, -0.0015430200000000, -0.0009667400000000 ] - [ -0.0157490700000000, -0.0011939500000000, -0.0175248900000000 ] - [ 0.0024722200000000, 0.0019459000000000, 0.0012762600000000 ] - [ 0.0017026600000000, 0.0031647500000000, -0.0039594300000000 ] - [ -0.0011619600000000, 0.0014279000000000, -0.0014644200000000 ] - [ 0.0157490700000000, -0.0011939500000000, -0.0175248900000000 ] - [ -0.0024722200000000, 0.0019459000000000, 0.0012762600000000 ] - [ -0.0017026600000000, 0.0031647500000000, -0.0039594300000000 ] - [ 0.0011619600000000, 0.0014279000000000, -0.0014644200000000 ] - [ 0.0008801300000000, -0.0029738400000000, 0.0022041800000000 ] - [ 0.0000128300000000, -0.0016835600000000, 0.0010665000000000 ] - [ -0.0004466400000000, -0.0014682100000000, -0.0013480600000000 ] - [ -0.0000561100000000, -0.0015430200000000, -0.0009667400000000 ] - [ 0.0000000000000000, 0.0172086000000000, 0.2031686600000000 ] - [ 0.0000000000000000, 0.0020826700000000, 0.0004998800000000 ] - [ 0.0000000000000000, 0.0024260900000000, -0.0042758900000000 ] - [ 0.0000000000000000, 0.0027089100000000, -0.0030738100000000 ] - [ -0.0031825900000000, 0.0026456600000000, 0.0007430700000000 ] - [ 0.0031825900000000, 0.0026456600000000, 0.0007430700000000 ] - [ 0.0023067100000000, 0.0020408200000000, -0.0024289000000000 ] - [ -0.0023067100000000, 0.0020408200000000, -0.0024289000000000 ] - [ 0.0000000000000000, -0.0015398000000000, -0.0024829300000000 ] - [ 0.0000000000000000, -0.0021914100000000, -0.0015156700000000 ] - [ 0.0000000000000000, -0.0058080600000000, -0.0024815700000000 ] - [ 0.0000000000000000, -0.0028274200000000, -0.0015119000000000 ] - [ 0.0008651000000000, -0.0020342600000000, 0.0029864600000000 ] - [ -0.0008651000000000, -0.0020342600000000, 0.0029864600000000 ] - [ -0.0001029000000000, -0.0025489000000000, 0.0003391400000000 ] - [ 0.0001029000000000, -0.0025489000000000, 0.0003391400000000 ] - [ 0.0070137000000000, 0.0110660100000000, -0.0001831300000000 ] - [ -0.0022136600000000, -0.0014528400000000, 0.0017242500000000 ] - [ 0.0003240000000000, -0.0017965600000000, -0.0019393100000000 ] - [ 0.0007461300000000, -0.0021630800000000, -0.0015384700000000 ] - [ 0.0007584200000000, 0.0016233300000000, 0.0004454500000000 ] - [ -0.0001455200000000, 0.0017573700000000, 0.0005100800000000 ] - [ -0.0005044000000000, 0.0014918400000000, -0.0010582000000000 ] - [ 0.0000957000000000, 0.0017152700000000, -0.0007564600000000 ] - [ -0.0007584200000000, 0.0016233300000000, 0.0004454500000000 ] - [ 0.0001455200000000, 0.0017573700000000, 0.0005100800000000 ] - [ 0.0005044000000000, 0.0014918400000000, -0.0010582000000000 ] - [ -0.0000957000000000, 0.0017152700000000, -0.0007564600000000 ] - [ -0.0070137000000000, 0.0110660100000000, -0.0001831300000000 ] - [ 0.0022136600000000, -0.0014528400000000, 0.0017242500000000 ] - [ -0.0003240000000000, -0.0017965600000000, -0.0019393100000000 ] - [ -0.0007461300000000, -0.0021630800000000, -0.0015384700000000 ] - [ -0.0001291500000000, 0.0026124800000000, 0.0002550300000000 ] - [ 0.0001291500000000, 0.0026124800000000, 0.0002550300000000 ] - [ 0.0000040200000000, 0.0026674700000000, -0.0025945000000000 ] - [ -0.0000040200000000, 0.0026674700000000, -0.0025945000000000 ] - [ 0.0000000000000000, 0.0022839900000000, 0.0024456900000000 ] - [ 0.0000000000000000, 0.0028044300000000, 0.0018055300000000 ] - [ 0.0000000000000000, 0.0024520200000000, 0.0005051400000000 ] - [ 0.0000000000000000, 0.0024280200000000, 0.0011171500000000 ] - [ 0.0015763500000000, -0.0045176500000000, -0.0026188300000000 ] - [ -0.0015763500000000, -0.0045176500000000, -0.0026188300000000 ] - [ -0.0008073900000000, -0.0021054600000000, -0.0026083000000000 ] - [ 0.0008073900000000, -0.0021054600000000, -0.0026083000000000 ] - [ 0.0000000000000000, -0.0288886700000000, -0.0017576100000000 ] - [ 0.0000000000000000, -0.0028437000000000, 0.0031320300000000 ] - [ 0.0000000000000000, -0.0020763800000000, -0.0008050100000000 ] - [ 0.0000000000000000, -0.0023381100000000, 0.0000783500000000 ] - [ 0.0008125200000000, -0.0012591100000000, -0.0047305700000000 ] - [ -0.0008125200000000, -0.0012591100000000, -0.0047305700000000 ] - [ -0.0002411700000000, -0.0014977700000000, -0.0014420600000000 ] - [ 0.0002411700000000, -0.0014977700000000, -0.0014420600000000 ] - [ -0.0090210700000000, 0.0042894600000000, -0.0002598300000000 ] - [ 0.0090210700000000, 0.0042894600000000, -0.0002598300000000 ] - [ 0.0014269800000000, 0.0008757800000000, -0.0014712900000000 ] - [ -0.0014269800000000, 0.0008757800000000, -0.0014712900000000 ] - [ 0.0000000000000000, -0.0256393800000000, -0.0928748700000000 ] - [ 0.0000000000000000, 0.0020431800000000, 0.0002927000000000 ] - [ 0.0000000000000000, 0.0002994000000000, 0.0059853900000000 ] - [ 0.0000000000000000, 0.0007238300000000, 0.0043821300000000 ] - [ 0.0000000000000000, -0.0004602400000000, 0.0009544800000000 ] - [ 0.0000000000000000, -0.0015010200000000, 0.0021428700000000 ] - [ 0.0000000000000000, -0.0013358600000000, 0.0040459900000000 ] - [ 0.0000000000000000, -0.0012740400000000, 0.0031814300000000 ] - [ 0.0000000000000000, 0.0148136900000000, -0.0447008600000000 ] - [ 0.0000000000000000, -0.0004062800000000, -0.0056395300000000 ] - [ 0.0000000000000000, -0.0015967600000000, -0.0004401200000000 ] - [ 0.0000000000000000, -0.0017545900000000, -0.0011557400000000 ] - [ 0.0000000000000000, 0.0005631700000000, -0.0023654000000000 ] - [ 0.0000000000000000, 0.0010831700000000, -0.0027197900000000 ] - [ 0.0000000000000000, 0.0026139400000000, -0.0016194800000000 ] - [ 0.0000000000000000, 0.0014494400000000, -0.0025111300000000 ] - [ -0.0007389700000000, 0.0010144500000000, 0.0014095100000000 ] - [ 0.0007389700000000, 0.0010144500000000, 0.0014095100000000 ] - [ 0.0003252900000000, 0.0011540600000000, 0.0038019500000000 ] - [ -0.0003252900000000, 0.0011540600000000, 0.0038019500000000 ] - [ 0.0052257000000000, -0.0003537800000000, 0.0048653700000000 ] - [ -0.0052257000000000, -0.0003537800000000, 0.0048653700000000 ] - [ 0.0000952800000000, 0.0001621400000000, 0.0044549500000000 ] - [ -0.0000952800000000, 0.0001621400000000, 0.0044549500000000 ] - [ 0.0000000000000000, -0.0057218600000000, -0.0141170100000000 ] - [ 0.0000000000000000, -0.0025179600000000, -0.0048932100000000 ] - [ 0.0000000000000000, -0.0040426900000000, 0.0001201100000000 ] - [ 0.0000000000000000, -0.0031568900000000, -0.0033260500000000 ] - [ -0.0009965100000000, 0.0016168000000000, 0.0048544100000000 ] - [ 0.0009965100000000, 0.0016168000000000, 0.0048544100000000 ] - [ 0.0013685300000000, 0.0040413800000000, 0.0047236100000000 ] - [ -0.0013685300000000, 0.0040413800000000, 0.0047236100000000 ] - [ 0.0000000000000000, 0.0044895000000000, -0.0100842100000000 ] - [ 0.0000000000000000, 0.0027997500000000, -0.0052205600000000 ] - [ 0.0000000000000000, 0.0032622600000000, -0.0021759000000000 ] - [ 0.0000000000000000, 0.0030097200000000, -0.0032581500000000 ] - [ -0.0005743100000000, -0.0031028200000000, -0.0033835500000000 ] - [ 0.0005743100000000, -0.0031028200000000, -0.0033835500000000 ] - [ 0.0001397000000000, -0.0029085300000000, 0.0064629600000000 ] - [ -0.0001397000000000, -0.0029085300000000, 0.0064629600000000 ] - [ 0.0007790100000000, -0.0039254800000000, -0.0039512000000000 ] - [ -0.0007790100000000, -0.0039254800000000, -0.0039512000000000 ] - [ -0.0002917000000000, -0.0024721200000000, -0.0035097600000000 ] - [ 0.0002917000000000, -0.0024721200000000, -0.0035097600000000 ] - [ 0.0000000000000000, 0.0047872100000000, 0.0076350200000000 ] - [ 0.0000000000000000, 0.0032264100000000, 0.0040926800000000 ] - [ 0.0000000000000000, 0.0017742400000000, 0.0066601700000000 ] - [ 0.0000000000000000, 0.0026225100000000, 0.0047202500000000 ] - [ -0.0017515300000000, 0.0036932500000000, -0.0077250200000000 ] - [ 0.0017515300000000, 0.0036932500000000, -0.0077250200000000 ] - [ 0.0002637300000000, 0.0025694200000000, -0.0025984200000000 ] - [ -0.0002637300000000, 0.0025694200000000, -0.0025984200000000 ] - [ 0.0000000000000000, -0.0023774800000000, 0.0002502700000000 ] - [ 0.0000000000000000, -0.0029254300000000, 0.0029994500000000 ] - [ 0.0000000000000000, -0.0030019300000000, 0.0055356200000000 ] - [ 0.0000000000000000, -0.0028793800000000, 0.0051318100000000 ]- atom: 65 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1264972800000000, 0.0350202200000000, -0.0609300400000000 ] - [ -0.0120127700000000, -0.0010781500000000, 0.0000750600000000 ] - [ 0.0004147300000000, -0.0013868000000000, -0.0001130000000000 ] - [ -0.0004709300000000, -0.0017866800000000, -0.0000027400000000 ] - [ -0.0009110000000000, 0.0012169200000000, -0.0005519500000000 ] - [ 0.0009705700000000, 0.0017745300000000, 0.0002647300000000 ] - [ -0.0010076900000000, 0.0012972500000000, 0.0007928800000000 ] - [ 0.0009678000000000, 0.0017811200000000, -0.0004415600000000 ] - [ 0.0009760300000000, 0.0015473500000000, -0.0002643000000000 ] - [ -0.0009117400000000, 0.0021047800000000, 0.0005499800000000 ] - [ 0.0009669600000000, 0.0015423100000000, 0.0004405500000000 ] - [ -0.0010089800000000, 0.0020277000000000, -0.0007948900000000 ] - [ -0.0120119800000000, -0.0022654600000000, -0.0000510600000000 ] - [ 0.1203720900000000, -0.0355948400000000, 0.0567122000000000 ] - [ -0.0004711700000000, -0.0015355300000000, 0.0000003000000000 ] - [ 0.0004118500000000, -0.0019402000000000, 0.0001155500000000 ] - [ -0.0002515700000000, 0.0005279500000000, -0.0022893500000000 ] - [ -0.0002527600000000, 0.0045595500000000, -0.0006656000000000 ] - [ 0.0000185500000000, 0.0024028800000000, -0.0012373300000000 ] - [ 0.0000184000000000, 0.0026934700000000, -0.0017196600000000 ] - [ 0.0022062700000000, 0.0025436300000000, 0.0014774900000000 ] - [ -0.0017171800000000, 0.0025453400000000, 0.0014804600000000 ] - [ 0.0002526900000000, 0.0025483500000000, 0.0014798700000000 ] - [ -0.0002716800000000, 0.0025474500000000, 0.0014780100000000 ] - [ 0.0002978000000000, -0.0019159200000000, -0.0029016900000000 ] - [ 0.0002946800000000, -0.0031766200000000, -0.0000632000000000 ] - [ -0.0047684000000000, -0.0021735800000000, 0.0075232000000000 ] - [ -0.0047790800000000, -0.0029536100000000, -0.0105246700000000 ] - [ 0.0320875700000000, -0.0026044000000000, 0.0011821100000000 ] - [ -0.0028136300000000, -0.0025490100000000, 0.0014744300000000 ] - [ 0.0005544000000000, -0.0025444600000000, 0.0014833300000000 ] - [ -0.0008962100000000, -0.0025475900000000, 0.0014786100000000 ] - [ -0.0008980100000000, -0.0016959100000000, 0.0001384200000000 ] - [ 0.0009029100000000, -0.0015066300000000, -0.0001323800000000 ] - [ -0.0002254700000000, -0.0016540100000000, 0.0001043200000000 ] - [ 0.0002302900000000, -0.0016633400000000, -0.0001019600000000 ] - [ 0.0020248600000000, 0.0010664000000000, 0.0011089100000000 ] - [ -0.0006262400000000, 0.0016623200000000, 0.0002493500000000 ] - [ 0.0019679800000000, 0.0023256800000000, 0.0016018100000000 ] - [ -0.0025838400000000, 0.0007251800000000, -0.0020861000000000 ] - [ -0.0006242500000000, 0.0016659600000000, -0.0002554400000000 ] - [ 0.0020028000000000, 0.0022516700000000, -0.0011088700000000 ] - [ -0.0025839700000000, 0.0025912500000000, 0.0020938400000000 ] - [ 0.0019635900000000, 0.0009950200000000, -0.0015991900000000 ] - [ 0.0009078300000000, -0.0018197300000000, 0.0001314200000000 ] - [ -0.0008981600000000, -0.0016287900000000, -0.0001369000000000 ] - [ 0.0002312500000000, -0.0016610700000000, 0.0001027700000000 ] - [ -0.0002259400000000, -0.0016683900000000, -0.0001054400000000 ] - [ 0.0318078900000000, 0.0028217300000000, -0.0016056200000000 ] - [ -0.0014710200000000, 0.0025506200000000, -0.0014762500000000 ] - [ 0.0006243300000000, 0.0025456500000000, -0.0014787600000000 ] - [ -0.0006540700000000, 0.0025438700000000, -0.0014789300000000 ] - [ -0.0046166600000000, 0.0095234200000000, 0.0067457400000000 ] - [ -0.0045961000000000, -0.0044168700000000, -0.0037508400000000 ] - [ 0.0000879500000000, 0.0029112900000000, 0.0015728600000000 ] - [ 0.0000875400000000, 0.0021801800000000, 0.0013826400000000 ] - [ 0.0002412300000000, -0.0025483600000000, -0.0014739400000000 ] - [ -0.0003330600000000, -0.0025437200000000, -0.0014799600000000 ] - [ 0.0003863400000000, -0.0025483800000000, -0.0014800800000000 ] - [ -0.0006624200000000, -0.0025453000000000, -0.0014774500000000 ] - [ 0.0001556500000000, -0.0028807700000000, 0.0007354300000000 ] - [ 0.0001517500000000, -0.0022112400000000, 0.0022177200000000 ] - [ 0.0000428300000000, -0.0025489200000000, 0.0018021100000000 ] - [ 0.0000428500000000, -0.0025446800000000, 0.0011534900000000 ] - [ -0.3374117000000000, -0.0044074000000000, 0.0021047000000000 ] - [ 0.0081630400000000, -0.0013053300000000, -0.0026806400000000 ] - [ -0.0006587400000000, -0.0012968500000000, -0.0026908800000000 ] - [ 0.0004008200000000, -0.0012973400000000, -0.0026876500000000 ] - [ -0.0007550700000000, 0.0012987800000000, -0.0026887800000000 ] - [ 0.0012101200000000, 0.0012982300000000, -0.0026868300000000 ] - [ -0.0007551600000000, 0.0012984800000000, -0.0026886500000000 ] - [ 0.0012101100000000, 0.0012972300000000, -0.0026883900000000 ] - [ -0.0002304500000000, 0.0015154700000000, 0.0040343100000000 ] - [ -0.0002249800000000, 0.0010789800000000, 0.0013448200000000 ] - [ -0.0002210200000000, 0.0013998500000000, 0.0024142100000000 ] - [ -0.0002213900000000, 0.0011950200000000, 0.0029617400000000 ] - [ 0.0287158500000000, -0.0056986900000000, -0.0121234700000000 ] - [ 0.0285234000000000, 0.0032315200000000, 0.0173030400000000 ] - [ 0.0001433500000000, -0.0014453900000000, 0.0031154200000000 ] - [ 0.0001456200000000, -0.0011490000000000, 0.0022646800000000 ] - [ -0.0001429400000000, -0.0001950700000000, -0.0032037800000000 ] - [ -0.0001388400000000, -0.0023970000000000, -0.0021751100000000 ] - [ 0.0000026700000000, -0.0011952500000000, -0.0029786300000000 ] - [ 0.0000037800000000, -0.0014009600000000, -0.0023967900000000 ] - [ -0.0004153100000000, 0.0005688600000000, -0.0024666100000000 ] - [ -0.0004141600000000, 0.0020286400000000, -0.0029037900000000 ] - [ -0.0004159000000000, -0.0007407400000000, -0.0071068700000000 ] - [ -0.0004138400000000, 0.0033619400000000, 0.0017006400000000 ] - [ -0.0092258400000000, 0.0013804800000000, 0.0025508400000000 ] - [ 0.0006700800000000, 0.0012952200000000, 0.0026899700000000 ] - [ -0.0024467200000000, 0.0012968800000000, 0.0026887100000000 ] - [ 0.0028358800000000, 0.0012983300000000, 0.0026880000000000 ] - [ -0.0008546300000000, -0.0012953500000000, 0.0026890200000000 ] - [ 0.0011524100000000, -0.0012982100000000, 0.0026872400000000 ] - [ -0.0001887800000000, -0.0012986200000000, 0.0026865900000000 ] - [ 0.0001889900000000, -0.0012978900000000, 0.0026886000000000 ] - [ 0.0021446300000000, 0.0009332800000000, -0.0070665300000000 ] - [ 0.0021403200000000, -0.0067450100000000, -0.0013136600000000 ] - [ -0.0000097500000000, -0.0027597900000000, -0.0040063000000000 ] - [ -0.0000063200000000, -0.0030502600000000, -0.0043705200000000 ] - [ -0.0001854900000000, 0.0029082700000000, 0.0041934300000000 ] - [ 0.0008818200000000, 0.0029058600000000, 0.0041897700000000 ] - [ -0.0106157000000000, 0.0028921500000000, 0.0042175900000000 ] - [ 0.0034356800000000, 0.0029070000000000, 0.0041835600000000 ] - [ 0.0102321600000000, 0.0088979800000000, 0.0079530600000000 ] - [ 0.0100971000000000, -0.0029888600000000, -0.0162189900000000 ] - [ -0.0001543200000000, 0.0032966700000000, -0.0056441300000000 ] - [ -0.0001538200000000, 0.0025125500000000, -0.0027310000000000 ] - [ -0.0082287800000000, -0.0029491000000000, 0.0041851600000000 ] - [ 0.0021000700000000, -0.0029028900000000, 0.0041889500000000 ] - [ -0.0004020700000000, -0.0029049000000000, 0.0041872800000000 ] - [ 0.0004317400000000, -0.0029049200000000, 0.0041885700000000 ] - [ -0.0074486700000000, -0.0028848100000000, -0.0041628700000000 ] - [ 0.0032651500000000, -0.0029066900000000, -0.0041896600000000 ] - [ -0.0001057600000000, -0.0029051300000000, -0.0041884500000000 ] - [ 0.0002477600000000, -0.0029052700000000, -0.0041873500000000 ] - [ -0.0000460100000000, 0.0029679200000000, 0.0043983000000000 ] - [ -0.0000443300000000, 0.0028404400000000, 0.0039791900000000 ] - [ -0.0001377900000000, 0.0020040800000000, 0.0037438100000000 ] - [ -0.0001348100000000, 0.0038001100000000, 0.0046318900000000 ] - [ 0.0000563600000000, 0.0028974700000000, -0.0041886500000000 ] - [ 0.0006545900000000, 0.0029041900000000, -0.0041884200000000 ] - [ -0.0004914200000000, 0.0029045400000000, -0.0041881400000000 ] - [ 0.0005443400000000, 0.0029047200000000, -0.0041886800000000 ] - [ 0.0041014000000000, -0.0101629000000000, 0.0082951800000000 ] - [ 0.0040431900000000, 0.0042762300000000, 0.0001040800000000 ] - [ -0.0000268300000000, -0.0030195100000000, 0.0037306100000000 ] - [ -0.0000266000000000, -0.0027903500000000, 0.0046468000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0373734800000000, 0.0422856300000000, -0.0232377900000000 ] - [ 0.0036705700000000, -0.0014753400000000, -0.0000601800000000 ] - [ -0.0001851900000000, -0.0012703000000000, 0.0001338000000000 ] - [ -0.0000936200000000, -0.0013774100000000, 0.0003113900000000 ] - [ -0.0001068300000000, 0.0009708900000000, -0.0001819200000000 ] - [ 0.0002996100000000, 0.0003112300000000, -0.0007824900000000 ] - [ -0.0000258000000000, 0.0014015600000000, 0.0001621700000000 ] - [ 0.0001023000000000, 0.0010303700000000, 0.0002731400000000 ] - [ -0.0002996100000000, 0.0003112300000000, -0.0007824900000000 ] - [ 0.0001068300000000, 0.0009708900000000, -0.0001819200000000 ] - [ -0.0001023000000000, 0.0010303700000000, 0.0002731400000000 ] - [ 0.0000258000000000, 0.0014015600000000, 0.0001621700000000 ] - [ -0.0036705700000000, -0.0014753400000000, -0.0000601800000000 ] - [ -0.0373734800000000, 0.0422856300000000, -0.0232377900000000 ] - [ 0.0000936200000000, -0.0013774100000000, 0.0003113900000000 ] - [ 0.0001851900000000, -0.0012703000000000, 0.0001338000000000 ] - [ -0.0006765900000000, 0.0002869600000000, -0.0015180100000000 ] - [ 0.0006765900000000, 0.0002869600000000, -0.0015180100000000 ] - [ -0.0000139500000000, 0.0023051900000000, -0.0012734700000000 ] - [ 0.0000139500000000, 0.0023051900000000, -0.0012734700000000 ] - [ 0.0000000000000000, -0.0004903500000000, 0.0023133900000000 ] - [ 0.0000000000000000, 0.0017278200000000, 0.0012712200000000 ] - [ 0.0000000000000000, 0.0016868700000000, 0.0014379600000000 ] - [ 0.0000000000000000, 0.0023744700000000, 0.0014994500000000 ] - [ 0.0000918000000000, -0.0010231900000000, -0.0018874900000000 ] - [ -0.0000918000000000, -0.0010231900000000, -0.0018874900000000 ] - [ -0.0020743400000000, -0.0020218700000000, 0.0015038400000000 ] - [ 0.0020743400000000, -0.0020218700000000, 0.0015038400000000 ] - [ 0.0000000000000000, 0.0507080200000000, 0.0301956200000000 ] - [ 0.0000000000000000, -0.0006083300000000, 0.0007277400000000 ] - [ 0.0000000000000000, -0.0018248400000000, 0.0024682500000000 ] - [ 0.0000000000000000, -0.0023525600000000, 0.0020489900000000 ] - [ 0.0004668300000000, -0.0023966800000000, -0.0005230100000000 ] - [ -0.0008653600000000, -0.0041947900000000, -0.0010299400000000 ] - [ 0.0000060700000000, -0.0018140200000000, 0.0001976800000000 ] - [ -0.0001712100000000, -0.0019226400000000, 0.0003094500000000 ] - [ 0.0040631400000000, 0.0085357000000000, 0.0082157500000000 ] - [ -0.0008286600000000, 0.0025146400000000, 0.0007383700000000 ] - [ 0.0011081600000000, 0.0028855200000000, -0.0008306900000000 ] - [ 0.0000739300000000, 0.0020658900000000, 0.0005037600000000 ] - [ 0.0008286600000000, 0.0025146400000000, 0.0007383700000000 ] - [ -0.0040631400000000, 0.0085357000000000, 0.0082157500000000 ] - [ -0.0000739300000000, 0.0020658900000000, 0.0005037600000000 ] - [ -0.0011081600000000, 0.0028855200000000, -0.0008306900000000 ] - [ 0.0008653600000000, -0.0041947900000000, -0.0010299400000000 ] - [ -0.0004668300000000, -0.0023966800000000, -0.0005230100000000 ] - [ 0.0001712100000000, -0.0019226400000000, 0.0003094500000000 ] - [ -0.0000060700000000, -0.0018140200000000, 0.0001976800000000 ] - [ 0.0000000000000000, 0.1101749900000000, -0.0162748700000000 ] - [ 0.0000000000000000, 0.0058279400000000, -0.0023605800000000 ] - [ 0.0000000000000000, 0.0030705400000000, -0.0011777300000000 ] - [ 0.0000000000000000, 0.0027667300000000, -0.0010191200000000 ] - [ -0.0004712300000000, 0.0076652600000000, 0.0024474100000000 ] - [ 0.0004712300000000, 0.0076652600000000, 0.0024474100000000 ] - [ 0.0008194000000000, 0.0030483000000000, 0.0029340500000000 ] - [ -0.0008194000000000, 0.0030483000000000, 0.0029340500000000 ] - [ 0.0000000000000000, -0.0036635100000000, -0.0001572300000000 ] - [ 0.0000000000000000, -0.0030068700000000, -0.0013251300000000 ] - [ 0.0000000000000000, -0.0049412700000000, -0.0022114500000000 ] - [ 0.0000000000000000, -0.0027823300000000, -0.0016905100000000 ] - [ 0.0009113600000000, -0.0047180700000000, 0.0017558600000000 ] - [ -0.0009113600000000, -0.0047180700000000, 0.0017558600000000 ] - [ 0.0000383500000000, -0.0028151500000000, 0.0016202400000000 ] - [ -0.0000383500000000, -0.0028151500000000, 0.0016202400000000 ] - [ 0.0000000000000000, -0.2880576500000000, 0.0490542100000000 ] - [ 0.0000000000000000, -0.0050689900000000, -0.0001085500000000 ] - [ 0.0000000000000000, -0.0017078100000000, -0.0030631400000000 ] - [ 0.0000000000000000, -0.0014378800000000, -0.0030995200000000 ] - [ 0.0000000000000000, 0.0026639000000000, -0.0025686300000000 ] - [ 0.0000000000000000, 0.0016188600000000, -0.0024363900000000 ] - [ 0.0000000000000000, 0.0026542700000000, -0.0029435700000000 ] - [ 0.0000000000000000, 0.0016179200000000, -0.0026020600000000 ] - [ 0.0002171600000000, 0.0030238000000000, 0.0026706200000000 ] - [ -0.0002171600000000, 0.0030238000000000, 0.0026706200000000 ] - [ 0.0001028800000000, 0.0015073000000000, 0.0023751900000000 ] - [ -0.0001028800000000, 0.0015073000000000, 0.0023751900000000 ] - [ 0.0045015900000000, -0.0008877600000000, -0.0009195000000000 ] - [ -0.0045015900000000, -0.0008877600000000, -0.0009195000000000 ] - [ 0.0001463000000000, -0.0021856100000000, 0.0024829900000000 ] - [ -0.0001463000000000, -0.0021856100000000, 0.0024829900000000 ] - [ -0.0011017600000000, 0.0006307000000000, -0.0030078200000000 ] - [ 0.0011017600000000, 0.0006307000000000, -0.0030078200000000 ] - [ -0.0001034900000000, -0.0010872000000000, -0.0029425000000000 ] - [ 0.0001034900000000, -0.0010872000000000, -0.0029425000000000 ] - [ -0.0020390900000000, -0.0001003800000000, -0.0035465600000000 ] - [ 0.0020390900000000, -0.0001003800000000, -0.0035465600000000 ] - [ -0.0007313300000000, -0.0000987000000000, -0.0037580100000000 ] - [ 0.0007313300000000, -0.0000987000000000, -0.0037580100000000 ] - [ 0.0000000000000000, -0.0217527900000000, -0.0569448200000000 ] - [ 0.0000000000000000, -0.0007930200000000, 0.0028801500000000 ] - [ 0.0000000000000000, 0.0004668100000000, 0.0029288500000000 ] - [ 0.0000000000000000, 0.0010751100000000, 0.0023881000000000 ] - [ 0.0000000000000000, 0.0012624800000000, 0.0041643200000000 ] - [ 0.0000000000000000, -0.0006860700000000, 0.0034779900000000 ] - [ 0.0000000000000000, -0.0007592500000000, 0.0022454900000000 ] - [ 0.0000000000000000, -0.0011320800000000, 0.0025849500000000 ] - [ 0.0007821900000000, -0.0014420100000000, -0.0046359400000000 ] - [ -0.0007821900000000, -0.0014420100000000, -0.0046359400000000 ] - [ 0.0001276700000000, -0.0028524000000000, -0.0040575700000000 ] - [ -0.0001276700000000, -0.0028524000000000, -0.0040575700000000 ] - [ 0.0000000000000000, 0.0034128500000000, 0.0070413500000000 ] - [ 0.0000000000000000, 0.0026712100000000, 0.0044712600000000 ] - [ 0.0000000000000000, 0.0040346100000000, -0.0040997100000000 ] - [ 0.0000000000000000, 0.0032203000000000, 0.0034148800000000 ] - [ 0.0064845700000000, 0.0033125200000000, 0.0003547100000000 ] - [ -0.0064845700000000, 0.0033125200000000, 0.0003547100000000 ] - [ 0.0000548500000000, 0.0029025000000000, -0.0048750000000000 ] - [ -0.0000548500000000, 0.0029025000000000, -0.0048750000000000 ] - [ 0.0000000000000000, 0.0205776200000000, 0.0099884500000000 ] - [ 0.0000000000000000, -0.0020503900000000, 0.0043420000000000 ] - [ 0.0000000000000000, -0.0027349400000000, 0.0039152800000000 ] - [ 0.0000000000000000, -0.0028171700000000, 0.0039460000000000 ] - [ 0.0000000000000000, 0.0056161600000000, 0.0155717100000000 ] - [ 0.0000000000000000, -0.0033985100000000, -0.0035083500000000 ] - [ 0.0000000000000000, -0.0027199000000000, -0.0054006400000000 ] - [ 0.0000000000000000, -0.0028050700000000, -0.0046701900000000 ] - [ -0.0002916200000000, 0.0034062100000000, 0.0037009400000000 ] - [ 0.0002916200000000, 0.0034062100000000, 0.0037009400000000 ] - [ -0.0006938600000000, 0.0028927700000000, 0.0048012700000000 ] - [ 0.0006938600000000, 0.0028927700000000, 0.0048012700000000 ] - [ 0.0000000000000000, 0.0102661600000000, -0.0079481300000000 ] - [ 0.0000000000000000, 0.0038540800000000, -0.0046545400000000 ] - [ 0.0000000000000000, 0.0030536600000000, -0.0040584300000000 ] - [ 0.0000000000000000, 0.0028992800000000, -0.0043523400000000 ] - [ -0.0093815200000000, -0.0022588000000000, 0.0048369100000000 ] - [ 0.0093815200000000, -0.0022588000000000, 0.0048369100000000 ] - [ -0.0001342200000000, -0.0028961600000000, 0.0038873700000000 ] - [ 0.0001342200000000, -0.0028961600000000, 0.0038873700000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0370735500000000, -0.0459809900000000, 0.0230925500000000 ] - [ -0.0036956700000000, -0.0018656100000000, 0.0000615100000000 ] - [ 0.0001891700000000, -0.0020646800000000, -0.0001281900000000 ] - [ 0.0000927100000000, -0.0019523700000000, -0.0003102800000000 ] - [ 0.0001070400000000, 0.0023583800000000, 0.0001810800000000 ] - [ -0.0002999600000000, 0.0030085400000000, 0.0007740500000000 ] - [ 0.0000251100000000, 0.0019304500000000, -0.0001607100000000 ] - [ -0.0000995800000000, 0.0023031100000000, -0.0002684000000000 ] - [ 0.0002999600000000, 0.0030085400000000, 0.0007740500000000 ] - [ -0.0001070400000000, 0.0023583800000000, 0.0001810800000000 ] - [ 0.0000995800000000, 0.0023031100000000, -0.0002684000000000 ] - [ -0.0000251100000000, 0.0019304500000000, -0.0001607100000000 ] - [ 0.0036956700000000, -0.0018656100000000, 0.0000615100000000 ] - [ 0.0370735500000000, -0.0459809900000000, 0.0230925500000000 ] - [ -0.0000927100000000, -0.0019523700000000, -0.0003102800000000 ] - [ -0.0001891700000000, -0.0020646800000000, -0.0001281900000000 ] - [ 0.0006664900000000, 0.0048025600000000, -0.0014433400000000 ] - [ -0.0006664900000000, 0.0048025600000000, -0.0014433400000000 ] - [ 0.0000138700000000, 0.0027922100000000, -0.0016776000000000 ] - [ -0.0000138700000000, 0.0027922100000000, -0.0016776000000000 ] - [ 0.0000000000000000, 0.0055764200000000, 0.0006555900000000 ] - [ 0.0000000000000000, 0.0033673700000000, 0.0016833300000000 ] - [ 0.0000000000000000, 0.0034143700000000, 0.0015199700000000 ] - [ 0.0000000000000000, 0.0027237800000000, 0.0014551900000000 ] - [ -0.0000874000000000, -0.0040799500000000, -0.0010629300000000 ] - [ 0.0000874000000000, -0.0040799500000000, -0.0010629300000000 ] - [ 0.0020897500000000, -0.0030867700000000, -0.0044882100000000 ] - [ -0.0020897500000000, -0.0030867700000000, -0.0044882100000000 ] - [ 0.0000000000000000, -0.0558370600000000, -0.0266132600000000 ] - [ 0.0000000000000000, -0.0044997200000000, 0.0022230100000000 ] - [ 0.0000000000000000, -0.0032730500000000, 0.0004862500000000 ] - [ 0.0000000000000000, -0.0027459400000000, 0.0009055000000000 ] - [ -0.0004674500000000, -0.0009359500000000, 0.0005204900000000 ] - [ 0.0008635500000000, 0.0008611600000000, 0.0010181100000000 ] - [ -0.0000062600000000, -0.0015147900000000, -0.0001964400000000 ] - [ 0.0001688300000000, -0.0014079800000000, -0.0003051600000000 ] - [ -0.0040961800000000, -0.0052105600000000, -0.0082701200000000 ] - [ 0.0008322300000000, 0.0008149100000000, -0.0007407700000000 ] - [ -0.0011090300000000, 0.0004345200000000, 0.0008392800000000 ] - [ -0.0000703800000000, 0.0012594200000000, -0.0004961800000000 ] - [ -0.0008322300000000, 0.0008149100000000, -0.0007407700000000 ] - [ 0.0040961800000000, -0.0052105600000000, -0.0082701200000000 ] - [ 0.0000703800000000, 0.0012594200000000, -0.0004961800000000 ] - [ 0.0011090300000000, 0.0004345200000000, 0.0008392800000000 ] - [ -0.0008635500000000, 0.0008611600000000, 0.0010181100000000 ] - [ 0.0004674500000000, -0.0009359500000000, 0.0005204900000000 ] - [ -0.0001688300000000, -0.0014079800000000, -0.0003051600000000 ] - [ 0.0000062600000000, -0.0015147900000000, -0.0001964400000000 ] - [ 0.0000000000000000, -0.1135655700000000, 0.0158010700000000 ] - [ 0.0000000000000000, -0.0007285400000000, -0.0005886600000000 ] - [ 0.0000000000000000, 0.0020198200000000, -0.0017746600000000 ] - [ 0.0000000000000000, 0.0023219700000000, -0.0019334900000000 ] - [ 0.0004550300000000, -0.0025744200000000, 0.0005278700000000 ] - [ -0.0004550300000000, -0.0025744200000000, 0.0005278700000000 ] - [ -0.0008237800000000, 0.0020402800000000, 0.0000138700000000 ] - [ 0.0008237800000000, 0.0020402800000000, 0.0000138700000000 ] - [ 0.0000000000000000, -0.0014371800000000, -0.0027766300000000 ] - [ 0.0000000000000000, -0.0020830700000000, -0.0016276500000000 ] - [ 0.0000000000000000, -0.0001495500000000, -0.0007353400000000 ] - [ 0.0000000000000000, -0.0023114000000000, -0.0012617600000000 ] - [ -0.0009013700000000, -0.0003816900000000, 0.0011925000000000 ] - [ 0.0009013700000000, -0.0003816900000000, 0.0011925000000000 ] - [ -0.0000385500000000, -0.0022809300000000, 0.0013344100000000 ] - [ 0.0000385500000000, -0.0022809300000000, 0.0013344100000000 ] - [ 0.0000000000000000, 0.2943053300000000, -0.0572351400000000 ] - [ 0.0000000000000000, 0.0024809900000000, -0.0052712000000000 ] - [ 0.0000000000000000, -0.0008828600000000, -0.0023200200000000 ] - [ 0.0000000000000000, -0.0011545400000000, -0.0022797900000000 ] - [ 0.0000000000000000, -0.0000570700000000, -0.0028168000000000 ] - [ 0.0000000000000000, 0.0009762900000000, -0.0029432300000000 ] - [ 0.0000000000000000, -0.0000664900000000, -0.0024501800000000 ] - [ 0.0000000000000000, 0.0009753200000000, -0.0027761700000000 ] - [ -0.0002192700000000, -0.0004247300000000, 0.0027132700000000 ] - [ 0.0002192700000000, -0.0004247300000000, 0.0027132700000000 ] - [ -0.0001016400000000, 0.0010873300000000, 0.0030005400000000 ] - [ 0.0001016400000000, 0.0010873300000000, 0.0030005400000000 ] - [ -0.0044293700000000, -0.0016646100000000, 0.0062608100000000 ] - [ 0.0044293700000000, -0.0016646100000000, 0.0062608100000000 ] - [ -0.0001502400000000, -0.0004020300000000, 0.0028939800000000 ] - [ 0.0001502400000000, -0.0004020300000000, 0.0028939800000000 ] - [ 0.0010999200000000, -0.0032181000000000, -0.0023641500000000 ] - [ -0.0010999200000000, -0.0032181000000000, -0.0023641500000000 ] - [ 0.0001020000000000, -0.0015068000000000, -0.0024376700000000 ] - [ -0.0001020000000000, -0.0015068000000000, -0.0024376700000000 ] - [ 0.0020636900000000, 0.0027143000000000, -0.0018243200000000 ] - [ -0.0020636900000000, 0.0027143000000000, -0.0018243200000000 ] - [ 0.0007287900000000, 0.0027159800000000, -0.0016366900000000 ] - [ -0.0007287900000000, 0.0027159800000000, -0.0016366900000000 ] - [ 0.0000000000000000, 0.0245538000000000, 0.0625112100000000 ] - [ 0.0000000000000000, 0.0033922200000000, 0.0024947800000000 ] - [ 0.0000000000000000, 0.0021330000000000, 0.0024438200000000 ] - [ 0.0000000000000000, 0.0015227400000000, 0.0029871900000000 ] - [ 0.0000000000000000, -0.0038454700000000, 0.0012290200000000 ] - [ 0.0000000000000000, -0.0019079300000000, 0.0019006900000000 ] - [ 0.0000000000000000, -0.0018354900000000, 0.0031249300000000 ] - [ 0.0000000000000000, -0.0014627000000000, 0.0027911300000000 ] - [ -0.0007729300000000, -0.0043675100000000, -0.0037491300000000 ] - [ 0.0007729300000000, -0.0043675100000000, -0.0037491300000000 ] - [ -0.0001314700000000, -0.0029601300000000, -0.0043224600000000 ] - [ 0.0001314700000000, -0.0029601300000000, -0.0043224600000000 ] - [ 0.0000000000000000, 0.0023995800000000, 0.0013353500000000 ] - [ 0.0000000000000000, 0.0031404600000000, 0.0039050500000000 ] - [ 0.0000000000000000, 0.0017464000000000, 0.0124517700000000 ] - [ 0.0000000000000000, 0.0025897900000000, 0.0049644900000000 ] - [ -0.0064708100000000, 0.0024743900000000, -0.0087140000000000 ] - [ 0.0064708100000000, 0.0024743900000000, -0.0087140000000000 ] - [ -0.0000556900000000, 0.0029079600000000, -0.0035034600000000 ] - [ 0.0000556900000000, 0.0029079600000000, -0.0035034600000000 ] - [ 0.0000000000000000, -0.0259711500000000, -0.0014830900000000 ] - [ 0.0000000000000000, -0.0037636500000000, 0.0040394500000000 ] - [ 0.0000000000000000, -0.0030768600000000, 0.0044577400000000 ] - [ 0.0000000000000000, -0.0029937800000000, 0.0044302300000000 ] - [ 0.0000000000000000, -0.0115100800000000, -0.0241023600000000 ] - [ 0.0000000000000000, -0.0024109500000000, -0.0048654400000000 ] - [ 0.0000000000000000, -0.0030941400000000, -0.0029744000000000 ] - [ 0.0000000000000000, -0.0030063100000000, -0.0037080400000000 ] - [ 0.0002898400000000, 0.0024007700000000, 0.0046756800000000 ] - [ -0.0002898400000000, 0.0024007700000000, 0.0046756800000000 ] - [ 0.0006950000000000, 0.0029129700000000, 0.0035752400000000 ] - [ -0.0006950000000000, 0.0029129700000000, 0.0035752400000000 ] - [ 0.0000000000000000, -0.0044977400000000, -0.0004205700000000 ] - [ 0.0000000000000000, 0.0019556800000000, -0.0037219700000000 ] - [ 0.0000000000000000, 0.0027567500000000, -0.0043241200000000 ] - [ 0.0000000000000000, 0.0029109000000000, -0.0040280000000000 ] - [ 0.0094088600000000, -0.0035718700000000, 0.0035541200000000 ] - [ -0.0094088600000000, -0.0035718700000000, 0.0035541200000000 ] - [ 0.0001339400000000, -0.0029141300000000, 0.0044884600000000 ] - [ -0.0001339400000000, -0.0029141300000000, 0.0044884600000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0592104600000000, -0.0221936500000000, 0.0627270300000000 ] - [ -0.0076007500000000, -0.0018211900000000, 0.0023012900000000 ] - [ -0.0003552800000000, -0.0011723000000000, -0.0026945100000000 ] - [ 0.0008566100000000, -0.0019091400000000, -0.0015517900000000 ] - [ -0.0003865500000000, 0.0018387300000000, 0.0004250700000000 ] - [ 0.0012310000000000, 0.0003314300000000, 0.0003662000000000 ] - [ 0.0001065600000000, 0.0019625500000000, -0.0010701400000000 ] - [ -0.0003446400000000, 0.0022088200000000, -0.0012070000000000 ] - [ -0.0012310000000000, 0.0003314300000000, 0.0003662000000000 ] - [ 0.0003865500000000, 0.0018387300000000, 0.0004250700000000 ] - [ 0.0003446400000000, 0.0022088200000000, -0.0012070000000000 ] - [ -0.0001065600000000, 0.0019625500000000, -0.0010701400000000 ] - [ 0.0076007500000000, -0.0018211900000000, 0.0023012900000000 ] - [ 0.0592104600000000, -0.0221936500000000, 0.0627270300000000 ] - [ -0.0008566100000000, -0.0019091400000000, -0.0015517900000000 ] - [ 0.0003552800000000, -0.0011723000000000, -0.0026945100000000 ] - [ -0.0004014100000000, 0.0030040200000000, 0.0005654500000000 ] - [ 0.0004014100000000, 0.0030040200000000, 0.0005654500000000 ] - [ -0.0000590800000000, 0.0027052000000000, -0.0027251700000000 ] - [ 0.0000590800000000, 0.0027052000000000, -0.0027251700000000 ] - [ 0.0000000000000000, 0.0051005800000000, 0.0031999500000000 ] - [ 0.0000000000000000, 0.0034594800000000, 0.0020220900000000 ] - [ 0.0000000000000000, 0.0015174100000000, 0.0001223500000000 ] - [ 0.0000000000000000, 0.0024161400000000, 0.0009873800000000 ] - [ -0.0019896800000000, -0.0029441800000000, -0.0027047200000000 ] - [ 0.0019896800000000, -0.0029441800000000, -0.0027047200000000 ] - [ 0.0017237200000000, -0.0029518900000000, -0.0039088900000000 ] - [ -0.0017237200000000, -0.0029518900000000, -0.0039088900000000 ] - [ 0.0000000000000000, 0.0221495300000000, 0.1045825500000000 ] - [ 0.0000000000000000, -0.0017342800000000, 0.0038850500000000 ] - [ 0.0000000000000000, -0.0030342700000000, -0.0018079900000000 ] - [ 0.0000000000000000, -0.0024885600000000, -0.0002147900000000 ] - [ -0.0005201600000000, -0.0015796500000000, 0.0012260500000000 ] - [ 0.0001744900000000, -0.0008939200000000, 0.0019588700000000 ] - [ 0.0000241200000000, -0.0015971000000000, -0.0009974900000000 ] - [ 0.0005521200000000, -0.0016578100000000, -0.0013431800000000 ] - [ -0.0049150900000000, 0.0092335700000000, -0.0038319900000000 ] - [ 0.0018272100000000, 0.0017929000000000, 0.0006719700000000 ] - [ -0.0005671200000000, 0.0008925600000000, -0.0016651900000000 ] - [ -0.0008516500000000, 0.0012754700000000, -0.0017528800000000 ] - [ -0.0018272100000000, 0.0017929000000000, 0.0006719700000000 ] - [ 0.0049150900000000, 0.0092335700000000, -0.0038319900000000 ] - [ 0.0008516500000000, 0.0012754700000000, -0.0017528800000000 ] - [ 0.0005671200000000, 0.0008925600000000, -0.0016651900000000 ] - [ -0.0001744900000000, -0.0008939200000000, 0.0019588700000000 ] - [ 0.0005201600000000, -0.0015796500000000, 0.0012260500000000 ] - [ -0.0005521200000000, -0.0016578100000000, -0.0013431800000000 ] - [ -0.0000241200000000, -0.0015971000000000, -0.0009974900000000 ] - [ 0.0000000000000000, -0.0061885400000000, 0.0405991800000000 ] - [ 0.0000000000000000, 0.0007833800000000, 0.0014813100000000 ] - [ 0.0000000000000000, 0.0023464400000000, -0.0037265200000000 ] - [ 0.0000000000000000, 0.0025890500000000, -0.0030124400000000 ] - [ 0.0026090400000000, -0.0016987000000000, -0.0007192500000000 ] - [ -0.0026090400000000, -0.0016987000000000, -0.0007192500000000 ] - [ -0.0007795300000000, 0.0024461000000000, -0.0002901300000000 ] - [ 0.0007795300000000, 0.0024461000000000, -0.0002901300000000 ] - [ 0.0000000000000000, -0.0024456900000000, -0.0025444600000000 ] - [ 0.0000000000000000, -0.0023382900000000, -0.0016570800000000 ] - [ 0.0000000000000000, -0.0026849900000000, -0.0018008700000000 ] - [ 0.0000000000000000, -0.0025347300000000, -0.0014459800000000 ] - [ -0.0007641500000000, -0.0021168900000000, 0.0027598600000000 ] - [ 0.0007641500000000, -0.0021168900000000, 0.0027598600000000 ] - [ 0.0000282500000000, -0.0023283200000000, 0.0003627900000000 ] - [ -0.0000282500000000, -0.0023283200000000, 0.0003627900000000 ] - [ 0.0000000000000000, 0.0500278700000000, -0.3558782300000000 ] - [ 0.0000000000000000, 0.0012812600000000, -0.0094058500000000 ] - [ 0.0000000000000000, -0.0016671700000000, 0.0000473400000000 ] - [ 0.0000000000000000, -0.0017071100000000, -0.0010586000000000 ] - [ 0.0000000000000000, 0.0015426600000000, -0.0020459300000000 ] - [ 0.0000000000000000, 0.0012099900000000, -0.0025349100000000 ] - [ 0.0000000000000000, 0.0011669700000000, -0.0020496900000000 ] - [ 0.0000000000000000, 0.0010434500000000, -0.0025335900000000 ] - [ 0.0013440500000000, 0.0012769500000000, 0.0010992200000000 ] - [ -0.0013440500000000, 0.0012769500000000, 0.0010992200000000 ] - [ -0.0002722200000000, 0.0009842800000000, 0.0041193700000000 ] - [ 0.0002722200000000, 0.0009842800000000, 0.0041193700000000 ] - [ -0.0146476000000000, 0.0023104600000000, 0.0150704700000000 ] - [ 0.0146476000000000, 0.0023104600000000, 0.0150704700000000 ] - [ 0.0004224900000000, -0.0010893000000000, 0.0042694000000000 ] - [ -0.0004224900000000, -0.0010893000000000, 0.0042694000000000 ] - [ 0.0005150000000000, -0.0016181700000000, -0.0038186200000000 ] - [ -0.0005150000000000, -0.0016181700000000, -0.0038186200000000 ] - [ 0.0002904900000000, -0.0015499600000000, -0.0014350700000000 ] - [ -0.0002904900000000, -0.0015499600000000, -0.0014350700000000 ] - [ 0.0044188700000000, 0.0023658700000000, -0.0000170900000000 ] - [ -0.0044188700000000, 0.0023658700000000, -0.0000170900000000 ] - [ -0.0002184300000000, 0.0021567100000000, -0.0000277000000000 ] - [ 0.0002184300000000, 0.0021567100000000, -0.0000277000000000 ] - [ 0.0000000000000000, -0.0589332500000000, 0.0606807000000000 ] - [ 0.0000000000000000, 0.0014868200000000, 0.0004534500000000 ] - [ 0.0000000000000000, 0.0015405600000000, 0.0046739100000000 ] - [ 0.0000000000000000, 0.0009983200000000, 0.0041974800000000 ] - [ 0.0000000000000000, -0.0027635800000000, 0.0001642900000000 ] - [ 0.0000000000000000, -0.0020867000000000, 0.0016497500000000 ] - [ 0.0000000000000000, -0.0008602900000000, 0.0042212600000000 ] - [ 0.0000000000000000, -0.0011946000000000, 0.0032599300000000 ] - [ -0.0013597900000000, -0.0056245900000000, -0.0032637900000000 ] - [ 0.0013597900000000, -0.0056245900000000, -0.0032637900000000 ] - [ 0.0007594700000000, -0.0024037900000000, -0.0032142500000000 ] - [ -0.0007594700000000, -0.0024037900000000, -0.0032142500000000 ] - [ 0.0000000000000000, 0.0049026400000000, 0.0146996700000000 ] - [ 0.0000000000000000, 0.0031740500000000, 0.0040589400000000 ] - [ 0.0000000000000000, -0.0039991000000000, 0.0217014600000000 ] - [ 0.0000000000000000, 0.0024094800000000, 0.0058368900000000 ] - [ 0.0110218500000000, 0.0053531200000000, -0.0096220300000000 ] - [ -0.0110218500000000, 0.0053531200000000, -0.0096220300000000 ] - [ -0.0001453500000000, 0.0028011700000000, -0.0020966700000000 ] - [ 0.0001453500000000, 0.0028011700000000, -0.0020966700000000 ] - [ 0.0000000000000000, 0.0038587900000000, -0.0058472000000000 ] - [ 0.0000000000000000, -0.0031842800000000, 0.0022027200000000 ] - [ 0.0000000000000000, -0.0029708700000000, 0.0060189100000000 ] - [ 0.0000000000000000, -0.0029388700000000, 0.0053063800000000 ] - [ 0.0000000000000000, 0.0117165200000000, 0.0008639900000000 ] - [ 0.0000000000000000, -0.0019561100000000, -0.0047237300000000 ] - [ 0.0000000000000000, -0.0033332500000000, -0.0015620900000000 ] - [ 0.0000000000000000, -0.0030318500000000, -0.0032814900000000 ] - [ 0.0008297100000000, 0.0022407800000000, 0.0049023100000000 ] - [ -0.0008297100000000, 0.0022407800000000, 0.0049023100000000 ] - [ -0.0000059300000000, 0.0036169400000000, 0.0041412300000000 ] - [ 0.0000059300000000, 0.0036169400000000, 0.0041412300000000 ] - [ 0.0000000000000000, 0.0009368300000000, -0.0040669600000000 ] - [ 0.0000000000000000, 0.0027251500000000, -0.0050021400000000 ] - [ 0.0000000000000000, 0.0029134400000000, -0.0029739700000000 ] - [ 0.0000000000000000, 0.0029789300000000, -0.0032653700000000 ] - [ 0.0027901300000000, -0.0017255400000000, -0.0000529300000000 ] - [ -0.0027901300000000, -0.0017255400000000, -0.0000529300000000 ] - [ 0.0001315800000000, -0.0030212200000000, 0.0058053300000000 ] - [ -0.0001315800000000, -0.0030212200000000, 0.0058053300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0611383600000000, 0.0196833800000000, -0.0632503600000000 ] - [ 0.0075701200000000, -0.0015291100000000, -0.0022870800000000 ] - [ 0.0003635300000000, -0.0021677500000000, 0.0027016400000000 ] - [ -0.0008561200000000, -0.0014227200000000, 0.0015499900000000 ] - [ 0.0003866800000000, 0.0014913700000000, -0.0004245700000000 ] - [ -0.0012335200000000, 0.0029956800000000, -0.0003658600000000 ] - [ -0.0001068100000000, 0.0013718600000000, 0.0010659000000000 ] - [ 0.0003478800000000, 0.0011276700000000, 0.0012073200000000 ] - [ 0.0012335200000000, 0.0029956800000000, -0.0003658600000000 ] - [ -0.0003866800000000, 0.0014913700000000, -0.0004245700000000 ] - [ -0.0003478800000000, 0.0011276700000000, 0.0012073200000000 ] - [ 0.0001068100000000, 0.0013718600000000, 0.0010659000000000 ] - [ -0.0075701200000000, -0.0015291100000000, -0.0022870800000000 ] - [ -0.0611383600000000, 0.0196833800000000, -0.0632503600000000 ] - [ 0.0008561200000000, -0.0014227200000000, 0.0015499900000000 ] - [ -0.0003635300000000, -0.0021677500000000, 0.0027016400000000 ] - [ 0.0004003700000000, 0.0020912900000000, -0.0035147600000000 ] - [ -0.0004003700000000, 0.0020912900000000, -0.0035147600000000 ] - [ 0.0000587600000000, 0.0023947400000000, -0.0002273600000000 ] - [ -0.0000587600000000, 0.0023947400000000, -0.0002273600000000 ] - [ 0.0000000000000000, 0.0000017600000000, -0.0002529900000000 ] - [ 0.0000000000000000, 0.0016369400000000, 0.0009314100000000 ] - [ 0.0000000000000000, 0.0035930600000000, 0.0028331500000000 ] - [ 0.0000000000000000, 0.0026850300000000, 0.0019651300000000 ] - [ 0.0019933700000000, -0.0021596700000000, -0.0002570100000000 ] - [ -0.0019933700000000, -0.0021596700000000, -0.0002570100000000 ] - [ -0.0017380800000000, -0.0021522900000000, 0.0009493000000000 ] - [ 0.0017380800000000, -0.0021522900000000, 0.0009493000000000 ] - [ 0.0000000000000000, -0.0245524900000000, -0.0941702300000000 ] - [ 0.0000000000000000, -0.0033620900000000, -0.0009297700000000 ] - [ 0.0000000000000000, -0.0020640000000000, 0.0047662400000000 ] - [ 0.0000000000000000, -0.0026105600000000, 0.0031672300000000 ] - [ 0.0005191200000000, -0.0017568700000000, -0.0012256500000000 ] - [ -0.0001727100000000, -0.0024416800000000, -0.0019631000000000 ] - [ -0.0000241200000000, -0.0017345500000000, 0.0009965500000000 ] - [ -0.0005527700000000, -0.0016744600000000, 0.0013441400000000 ] - [ 0.0048861700000000, -0.0058506000000000, 0.0038057800000000 ] - [ -0.0018205100000000, 0.0015440300000000, -0.0006692300000000 ] - [ 0.0005649300000000, 0.0024367600000000, 0.0016688100000000 ] - [ 0.0008521300000000, 0.0020608100000000, 0.0017528900000000 ] - [ 0.0018205100000000, 0.0015440300000000, -0.0006692300000000 ] - [ -0.0048861700000000, -0.0058506000000000, 0.0038057800000000 ] - [ -0.0008521300000000, 0.0020608100000000, 0.0017528900000000 ] - [ -0.0005649300000000, 0.0024367600000000, 0.0016688100000000 ] - [ 0.0001727100000000, -0.0024416800000000, -0.0019631000000000 ] - [ -0.0005191200000000, -0.0017568700000000, -0.0012256500000000 ] - [ 0.0005527700000000, -0.0016744600000000, 0.0013441400000000 ] - [ 0.0000241200000000, -0.0017345500000000, 0.0009965500000000 ] - [ 0.0000000000000000, 0.0114098300000000, -0.0436223600000000 ] - [ 0.0000000000000000, 0.0043249200000000, -0.0044201900000000 ] - [ 0.0000000000000000, 0.0027467100000000, 0.0007722400000000 ] - [ 0.0000000000000000, 0.0025023300000000, 0.0000574100000000 ] - [ -0.0026117700000000, 0.0067883300000000, 0.0036666900000000 ] - [ 0.0026117700000000, 0.0067883300000000, 0.0036666900000000 ] - [ 0.0007755000000000, 0.0026451100000000, 0.0032362000000000 ] - [ -0.0007755000000000, 0.0026451100000000, 0.0032362000000000 ] - [ 0.0000000000000000, -0.0026511500000000, -0.0004011300000000 ] - [ 0.0000000000000000, -0.0027532600000000, -0.0012954400000000 ] - [ 0.0000000000000000, -0.0023981100000000, -0.0011451400000000 ] - [ 0.0000000000000000, -0.0025613200000000, -0.0015066300000000 ] - [ 0.0007656400000000, -0.0029825200000000, 0.0001934800000000 ] - [ -0.0007656400000000, -0.0029825200000000, 0.0001934800000000 ] - [ -0.0000290800000000, -0.0027701700000000, 0.0025870700000000 ] - [ 0.0000290800000000, -0.0027701700000000, 0.0025870700000000 ] - [ 0.0000000000000000, -0.0561715500000000, 0.3431807700000000 ] - [ 0.0000000000000000, -0.0038827100000000, 0.0040152100000000 ] - [ 0.0000000000000000, -0.0009255000000000, -0.0054306700000000 ] - [ 0.0000000000000000, -0.0008888000000000, -0.0043165300000000 ] - [ 0.0000000000000000, 0.0010507900000000, -0.0033275900000000 ] - [ 0.0000000000000000, 0.0013857600000000, -0.0028408100000000 ] - [ 0.0000000000000000, 0.0014166700000000, -0.0033314700000000 ] - [ 0.0000000000000000, 0.0015516600000000, -0.0028394500000000 ] - [ -0.0013458500000000, 0.0013211000000000, 0.0042755500000000 ] - [ 0.0013458500000000, 0.0013211000000000, 0.0042755500000000 ] - [ 0.0002751200000000, 0.0016111200000000, 0.0012567700000000 ] - [ -0.0002751200000000, 0.0016111200000000, 0.0012567700000000 ] - [ 0.0147782300000000, -0.0048712300000000, -0.0097030300000000 ] - [ -0.0147782300000000, -0.0048712300000000, -0.0097030300000000 ] - [ -0.0004280700000000, -0.0015017600000000, 0.0011117000000000 ] - [ 0.0004280700000000, -0.0015017600000000, 0.0011117000000000 ] - [ -0.0005135500000000, -0.0009757800000000, -0.0015566500000000 ] - [ 0.0005135500000000, -0.0009757800000000, -0.0015566500000000 ] - [ -0.0002913200000000, -0.0010465000000000, -0.0039401000000000 ] - [ 0.0002913200000000, -0.0010465000000000, -0.0039401000000000 ] - [ -0.0043885400000000, 0.0002457800000000, -0.0053384100000000 ] - [ 0.0043885400000000, 0.0002457800000000, -0.0053384100000000 ] - [ 0.0002185300000000, 0.0004358100000000, -0.0053486000000000 ] - [ -0.0002185300000000, 0.0004358100000000, -0.0053486000000000 ] - [ 0.0000000000000000, 0.0605384800000000, -0.0540170600000000 ] - [ 0.0000000000000000, 0.0011031700000000, 0.0049130600000000 ] - [ 0.0000000000000000, 0.0010570200000000, 0.0006991400000000 ] - [ 0.0000000000000000, 0.0015988800000000, 0.0011770400000000 ] - [ 0.0000000000000000, 0.0001706300000000, 0.0052215700000000 ] - [ 0.0000000000000000, -0.0005109900000000, 0.0037261900000000 ] - [ 0.0000000000000000, -0.0017411800000000, 0.0011516700000000 ] - [ 0.0000000000000000, -0.0014021900000000, 0.0021149000000000 ] - [ 0.0013625000000000, -0.0001886000000000, -0.0051051000000000 ] - [ -0.0013625000000000, -0.0001886000000000, -0.0051051000000000 ] - [ -0.0007656300000000, -0.0034075400000000, -0.0051637600000000 ] - [ 0.0007656300000000, -0.0034075400000000, -0.0051637600000000 ] - [ 0.0000000000000000, 0.0009430100000000, -0.0062394300000000 ] - [ 0.0000000000000000, 0.0026382600000000, 0.0043187100000000 ] - [ 0.0000000000000000, 0.0099438600000000, -0.0135678800000000 ] - [ 0.0000000000000000, 0.0034024700000000, 0.0025454100000000 ] - [ -0.0109971200000000, 0.0004698800000000, 0.0012305700000000 ] - [ 0.0109971200000000, 0.0004698800000000, 0.0012305700000000 ] - [ 0.0001446500000000, 0.0030096400000000, -0.0062831000000000 ] - [ -0.0001446500000000, 0.0030096400000000, -0.0062831000000000 ] - [ 0.0000000000000000, -0.0097550800000000, 0.0141857800000000 ] - [ 0.0000000000000000, -0.0026241700000000, 0.0061708500000000 ] - [ 0.0000000000000000, -0.0028403300000000, 0.0023534100000000 ] - [ 0.0000000000000000, -0.0028704800000000, 0.0030711500000000 ] - [ 0.0000000000000000, -0.0176600000000000, -0.0092835900000000 ] - [ 0.0000000000000000, -0.0038522700000000, -0.0036495400000000 ] - [ 0.0000000000000000, -0.0024776600000000, -0.0068034500000000 ] - [ 0.0000000000000000, -0.0027788300000000, -0.0050946000000000 ] - [ -0.0008274500000000, 0.0035636200000000, 0.0034764000000000 ] - [ 0.0008274500000000, 0.0035636200000000, 0.0034764000000000 ] - [ 0.0000082000000000, 0.0021919800000000, 0.0042389800000000 ] - [ -0.0000082000000000, 0.0021919800000000, 0.0042389800000000 ] - [ 0.0000000000000000, 0.0048585400000000, -0.0043151100000000 ] - [ 0.0000000000000000, 0.0030856000000000, -0.0033781300000000 ] - [ 0.0000000000000000, 0.0028957400000000, -0.0054061300000000 ] - [ 0.0000000000000000, 0.0028303700000000, -0.0051116800000000 ] - [ -0.0028032900000000, -0.0040761700000000, 0.0084155900000000 ] - [ 0.0028032900000000, -0.0040761700000000, 0.0084155900000000 ] - [ -0.0001311500000000, -0.0027883600000000, 0.0025720800000000 ] - [ 0.0001311500000000, -0.0027883600000000, 0.0025720800000000 ]- atom: 97 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0020041500000000, -0.0062054600000000, 0.0018020800000000 ] - [ -0.0021399500000000, -0.0008706300000000, -0.0005320900000000 ] - [ 0.0004198400000000, -0.0017133200000000, -0.0002052900000000 ] - [ -0.0003987400000000, -0.0015781700000000, 0.0002405100000000 ] - [ 0.0008404000000000, 0.0013215000000000, -0.0002656900000000 ] - [ -0.0008689900000000, 0.0020912400000000, 0.0006477800000000 ] - [ 0.0080504200000000, 0.0022932600000000, 0.0014127000000000 ] - [ -0.0035844300000000, 0.0018127700000000, -0.0024458100000000 ] - [ 0.0008273600000000, 0.0019973400000000, 0.0002725500000000 ] - [ -0.0008688300000000, 0.0012248300000000, -0.0006585700000000 ] - [ 0.0079194100000000, 0.0010996800000000, -0.0015272600000000 ] - [ -0.0035832100000000, 0.0014999500000000, 0.0024612000000000 ] - [ 0.0020719500000000, 0.0028559300000000, -0.0017758700000000 ] - [ -0.0021447100000000, -0.0024476600000000, 0.0005238000000000 ] - [ 0.0004229400000000, -0.0016097900000000, 0.0002042800000000 ] - [ -0.0004002600000000, -0.0017417200000000, -0.0002401300000000 ] - [ 0.0042977600000000, 0.0025599000000000, -0.0014739700000000 ] - [ -0.0017578000000000, 0.0025449900000000, -0.0014807200000000 ] - [ 0.0020453700000000, 0.0025438500000000, -0.0014781300000000 ] - [ -0.0010231300000000, 0.0025460700000000, -0.0014762900000000 ] - [ 0.0017599300000000, 0.0031483400000000, 0.0020604200000000 ] - [ 0.0022586700000000, 0.0020987300000000, 0.0008833200000000 ] - [ 0.0000338200000000, 0.0026058200000000, 0.0013409300000000 ] - [ 0.0000365400000000, 0.0024851400000000, 0.0016161300000000 ] - [ 0.0002384800000000, -0.0025444900000000, -0.0014771500000000 ] - [ -0.0002645300000000, -0.0025439000000000, -0.0014797500000000 ] - [ 0.0037121200000000, -0.0025687300000000, -0.0014857100000000 ] - [ -0.0031885600000000, -0.0025401800000000, -0.0014792700000000 ] - [ -0.0002470400000000, -0.0029627800000000, 0.0024784200000000 ] - [ -0.0002407100000000, -0.0021233700000000, 0.0004782700000000 ] - [ -0.0000263200000000, -0.0032030300000000, 0.0001238400000000 ] - [ -0.0000210100000000, -0.0018835100000000, 0.0028438300000000 ] - [ 0.0022776100000000, -0.0053913300000000, -0.0027517000000000 ] - [ -0.0030079500000000, 0.0002257300000000, 0.0016752100000000 ] - [ 0.0003924700000000, -0.0015668600000000, -0.0000461400000000 ] - [ -0.0003190500000000, -0.0017272400000000, -0.0000335200000000 ] - [ 0.0004544000000000, 0.0015983800000000, 0.0002671000000000 ] - [ -0.0005006800000000, 0.0017245300000000, -0.0003342700000000 ] - [ 0.0007856700000000, 0.0018350100000000, 0.0000931900000000 ] - [ -0.0006460600000000, 0.0016535100000000, 0.0000811500000000 ] - [ 0.0004574800000000, 0.0017243700000000, -0.0002671600000000 ] - [ -0.0005025100000000, 0.0016011700000000, 0.0003346600000000 ] - [ 0.0007991000000000, 0.0014760300000000, -0.0001012600000000 ] - [ -0.0006507600000000, 0.0016692400000000, -0.0000773500000000 ] - [ 0.0022425500000000, 0.0020497500000000, 0.0027369400000000 ] - [ -0.0030143900000000, -0.0035552600000000, -0.0016768400000000 ] - [ 0.0003910700000000, -0.0017576900000000, 0.0000458300000000 ] - [ -0.0003176800000000, -0.0015950400000000, 0.0000339900000000 ] - [ -0.0004949700000000, 0.0018269600000000, -0.0006945300000000 ] - [ -0.0004869300000000, 0.0032621400000000, -0.0022555100000000 ] - [ 0.0000308100000000, 0.0022776700000000, -0.0017717400000000 ] - [ 0.0000330200000000, 0.0028108100000000, -0.0011879600000000 ] - [ 0.0012490000000000, 0.0025339000000000, 0.0014854400000000 ] - [ -0.0007128000000000, 0.0025455700000000, 0.0014791300000000 ] - [ 0.0001985700000000, 0.0025436000000000, 0.0014796000000000 ] - [ -0.0002104700000000, 0.0025439800000000, 0.0014792400000000 ] - [ 0.0000414900000000, -0.0024506600000000, -0.0012147500000000 ] - [ 0.0000440100000000, -0.0026402300000000, -0.0017425500000000 ] - [ -0.0008197800000000, 0.0021202700000000, -0.0032110800000000 ] - [ -0.0008299300000000, -0.0072444200000000, 0.0002744300000000 ] - [ 0.0008730000000000, -0.0025289700000000, 0.0014835600000000 ] - [ -0.0007851100000000, -0.0025461000000000, 0.0014774500000000 ] - [ 0.0019659100000000, -0.0025424800000000, 0.0014784900000000 ] - [ -0.0008380800000000, -0.0025470500000000, 0.0014807200000000 ] - [ 0.0021568300000000, -0.0005231600000000, -0.0040555500000000 ] - [ 0.0021284000000000, -0.0020782400000000, -0.0013332100000000 ] - [ -0.0000065100000000, -0.0011669800000000, -0.0019295900000000 ] - [ -0.0000084000000000, -0.0014262000000000, -0.0034542500000000 ] - [ -0.0001494300000000, 0.0012424900000000, -0.0028331600000000 ] - [ -0.0001592400000000, 0.0013526800000000, -0.0025430100000000 ] - [ 0.0101044200000000, -0.0051313500000000, 0.0082382700000000 ] - [ 0.0102248600000000, 0.0078257300000000, -0.0137827700000000 ] - [ -0.0001859000000000, 0.0012952300000000, 0.0026682700000000 ] - [ 0.0008818500000000, 0.0012984800000000, 0.0026904400000000 ] - [ -0.0106158900000000, 0.0012855100000000, 0.0027152600000000 ] - [ 0.0034358600000000, 0.0012959000000000, 0.0026906600000000 ] - [ -0.0082292200000000, -0.0012400700000000, 0.0026637600000000 ] - [ 0.0021003400000000, -0.0012971600000000, 0.0026933900000000 ] - [ -0.0004023700000000, -0.0012962500000000, 0.0026900400000000 ] - [ 0.0004313400000000, -0.0012965400000000, 0.0026906800000000 ] - [ -0.0074481700000000, -0.0013493000000000, -0.0027037100000000 ] - [ 0.0032651000000000, -0.0012968400000000, -0.0026871600000000 ] - [ -0.0001055800000000, -0.0012952600000000, -0.0026886900000000 ] - [ 0.0002476700000000, -0.0012963600000000, -0.0026913300000000 ] - [ -0.0004916600000000, 0.0012972200000000, -0.0026902600000000 ] - [ 0.0005446400000000, 0.0012959000000000, -0.0026906500000000 ] - [ 0.0000567400000000, 0.0013202400000000, -0.0026839300000000 ] - [ 0.0006541300000000, 0.0012920800000000, -0.0026923700000000 ] - [ -0.0000448300000000, 0.0015855100000000, 0.0018605700000000 ] - [ -0.0000455100000000, 0.0010041700000000, 0.0035174700000000 ] - [ -0.0001297700000000, 0.0019885400000000, 0.0026979800000000 ] - [ -0.0001422200000000, 0.0005994900000000, 0.0026839400000000 ] - [ 0.0040444100000000, -0.0106453500000000, -0.0000986500000000 ] - [ 0.0041000500000000, 0.0081470700000000, 0.0054949100000000 ] - [ -0.0000259200000000, -0.0014303300000000, 0.0025591600000000 ] - [ -0.0000277000000000, -0.0011626000000000, 0.0028219900000000 ] - [ -0.0640796200000000, -0.0030965000000000, -0.0039555400000000 ] - [ 0.0051582000000000, -0.0029024000000000, -0.0041942700000000 ] - [ -0.0002888200000000, -0.0029054800000000, -0.0041889800000000 ] - [ 0.0003937100000000, -0.0029059200000000, -0.0041876000000000 ] - [ -0.0000133000000000, 0.0029263300000000, 0.0039624500000000 ] - [ -0.0000156000000000, 0.0028831200000000, 0.0044177600000000 ] - [ 0.0110216700000000, 0.0128375700000000, 0.0095954500000000 ] - [ 0.0110812100000000, -0.0071552900000000, -0.0012849000000000 ] - [ -0.0020594900000000, 0.0029120500000000, -0.0042042800000000 ] - [ 0.0009979300000000, 0.0029038300000000, -0.0041869900000000 ] - [ -0.0020596100000000, 0.0029071300000000, -0.0041750100000000 ] - [ 0.0009980200000000, 0.0029053700000000, -0.0041922100000000 ] - [ 0.0045430100000000, -0.0027376200000000, -0.0042526500000000 ] - [ 0.0045541300000000, -0.0030778600000000, 0.0127147300000000 ] - [ 0.0003710100000000, -0.0027340300000000, 0.0056369100000000 ] - [ 0.0003681300000000, -0.0030729900000000, 0.0027438100000000 ] - [ 0.0001589300000000, -0.0032360000000000, -0.0038925100000000 ] - [ 0.0001501800000000, -0.0025684100000000, -0.0044832500000000 ] - [ -0.0000070900000000, -0.0029055400000000, -0.0041782800000000 ] - [ -0.0000082100000000, -0.0029041600000000, -0.0042008200000000 ] - [ -0.0002786800000000, 0.0029054000000000, 0.0041878100000000 ] - [ 0.0003163100000000, 0.0029062900000000, 0.0041905100000000 ] - [ -0.0038148600000000, 0.0028931200000000, 0.0041917200000000 ] - [ 0.0020565100000000, 0.0029046500000000, 0.0041881500000000 ] - [ 0.0001109300000000, 0.0027945800000000, -0.0051391400000000 ] - [ 0.0001057000000000, 0.0030175900000000, -0.0032360100000000 ] - [ 0.0001113000000000, 0.0023027800000000, -0.0030456000000000 ] - [ 0.0001054200000000, 0.0035042100000000, -0.0053377200000000 ] - [ -0.0014836400000000, -0.0029035100000000, 0.0041886700000000 ] - [ 0.0010115300000000, -0.0029047800000000, 0.0041918000000000 ] - [ -0.0003189800000000, -0.0029048800000000, 0.0041909100000000 ] - [ 0.0003757900000000, -0.0029047900000000, 0.0041884600000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0043493600000000, -0.0051169400000000, 0.0036861600000000 ] - [ 0.0012643600000000, -0.0016921300000000, 0.0005238200000000 ] - [ -0.0001122100000000, -0.0016900400000000, -0.0004104100000000 ] - [ 0.0001570400000000, -0.0015180800000000, -0.0002020600000000 ] - [ -0.0006028000000000, 0.0019933700000000, -0.0007882300000000 ] - [ 0.0000620700000000, 0.0018923700000000, -0.0000530700000000 ] - [ 0.0002175700000000, 0.0060340800000000, -0.0002636200000000 ] - [ 0.0009201300000000, 0.0021393900000000, 0.0005024600000000 ] - [ 0.0006028000000000, 0.0019933700000000, -0.0007882300000000 ] - [ -0.0000620700000000, 0.0018923700000000, -0.0000530700000000 ] - [ -0.0002175700000000, 0.0060340800000000, -0.0002636200000000 ] - [ -0.0009201300000000, 0.0021393900000000, 0.0005024600000000 ] - [ 0.0043493600000000, -0.0051169400000000, 0.0036861600000000 ] - [ -0.0012643600000000, -0.0016921300000000, 0.0005238200000000 ] - [ 0.0001122100000000, -0.0016900400000000, -0.0004104100000000 ] - [ -0.0001570400000000, -0.0015180800000000, -0.0002020600000000 ] - [ 0.0000000000000000, 0.0066858700000000, 0.0012732800000000 ] - [ 0.0000000000000000, 0.0030554000000000, -0.0018639800000000 ] - [ 0.0000000000000000, 0.0030245100000000, -0.0003455800000000 ] - [ 0.0000000000000000, 0.0026164600000000, -0.0012269800000000 ] - [ -0.0013468100000000, 0.0073521800000000, 0.0012732200000000 ] - [ 0.0013468100000000, 0.0073521800000000, 0.0012732200000000 ] - [ 0.0001035400000000, 0.0027143900000000, 0.0014736100000000 ] - [ -0.0001035400000000, 0.0027143900000000, 0.0014736100000000 ] - [ 0.0000000000000000, -0.0025840800000000, -0.0011257300000000 ] - [ 0.0000000000000000, -0.0025218800000000, -0.0013747000000000 ] - [ 0.0000000000000000, 0.0001250600000000, 0.0000628200000000 ] - [ 0.0000000000000000, -0.0031809900000000, -0.0015798600000000 ] - [ -0.0007159200000000, -0.0025888000000000, 0.0027624200000000 ] - [ 0.0007159200000000, -0.0025888000000000, 0.0027624200000000 ] - [ -0.0003568900000000, -0.0025461500000000, 0.0003508000000000 ] - [ 0.0003568900000000, -0.0025461500000000, 0.0003508000000000 ] - [ -0.0033605400000000, -0.0057471500000000, -0.0030799400000000 ] - [ 0.0014101900000000, -0.0016817900000000, -0.0002645300000000 ] - [ -0.0001509600000000, -0.0018272700000000, 0.0001111100000000 ] - [ 0.0000429200000000, -0.0017846100000000, -0.0000016400000000 ] - [ 0.0001189500000000, 0.0013139400000000, 0.0001563900000000 ] - [ 0.0001715700000000, 0.0013219200000000, 0.0002895700000000 ] - [ -0.0013274000000000, -0.0006771800000000, -0.0012799100000000 ] - [ 0.0002171400000000, 0.0011289400000000, -0.0001459300000000 ] - [ -0.0001189500000000, 0.0013139400000000, 0.0001563900000000 ] - [ -0.0001715700000000, 0.0013219200000000, 0.0002895700000000 ] - [ 0.0013274000000000, -0.0006771800000000, -0.0012799100000000 ] - [ -0.0002171400000000, 0.0011289400000000, -0.0001459300000000 ] - [ 0.0033605400000000, -0.0057471500000000, -0.0030799400000000 ] - [ -0.0014101900000000, -0.0016817900000000, -0.0002645300000000 ] - [ 0.0001509600000000, -0.0018272700000000, 0.0001111100000000 ] - [ -0.0000429200000000, -0.0017846100000000, -0.0000016400000000 ] - [ -0.0006517700000000, 0.0007856800000000, -0.0004533800000000 ] - [ 0.0006517700000000, 0.0007856800000000, -0.0004533800000000 ] - [ -0.0001644900000000, 0.0022366400000000, -0.0019091500000000 ] - [ 0.0001644900000000, 0.0022366400000000, -0.0019091500000000 ] - [ 0.0000000000000000, -0.0037226700000000, 0.0019826100000000 ] - [ 0.0000000000000000, 0.0016594600000000, 0.0014565900000000 ] - [ 0.0000000000000000, 0.0022709800000000, 0.0013820200000000 ] - [ 0.0000000000000000, 0.0024138400000000, 0.0015034100000000 ] - [ 0.0000927500000000, -0.0026140300000000, -0.0018123100000000 ] - [ -0.0000927500000000, -0.0026140300000000, -0.0018123100000000 ] - [ 0.0018343500000000, -0.0029884100000000, -0.0006883500000000 ] - [ -0.0018343500000000, -0.0029884100000000, -0.0006883500000000 ] - [ 0.0000000000000000, -0.0026175800000000, -0.0004123100000000 ] - [ 0.0000000000000000, -0.0025082500000000, 0.0011568700000000 ] - [ 0.0000000000000000, -0.0028971000000000, 0.0026060600000000 ] - [ 0.0000000000000000, -0.0027444800000000, 0.0017596400000000 ] - [ 0.0038303800000000, 0.0001592000000000, -0.0054025800000000 ] - [ -0.0038303800000000, 0.0001592000000000, -0.0054025800000000 ] - [ 0.0001447900000000, -0.0012417200000000, -0.0021904800000000 ] - [ -0.0001447900000000, -0.0012417200000000, -0.0021904800000000 ] - [ -0.0003895100000000, 0.0012916000000000, -0.0025857900000000 ] - [ 0.0003895100000000, 0.0012916000000000, -0.0025857900000000 ] - [ -0.0059371800000000, 0.0016845200000000, -0.0051364700000000 ] - [ 0.0059371800000000, 0.0016845200000000, -0.0051364700000000 ] - [ 0.0000000000000000, 0.0017895400000000, 0.0046595300000000 ] - [ 0.0000000000000000, 0.0010602500000000, 0.0029578400000000 ] - [ 0.0000000000000000, 0.0024146900000000, -0.0042729300000000 ] - [ 0.0000000000000000, 0.0016069000000000, 0.0021974400000000 ] - [ 0.0000000000000000, 0.0217601800000000, -0.0040385600000000 ] - [ 0.0000000000000000, -0.0004392100000000, 0.0029689500000000 ] - [ 0.0000000000000000, -0.0011250000000000, 0.0027550900000000 ] - [ 0.0000000000000000, -0.0012086800000000, 0.0027247000000000 ] - [ 0.0000000000000000, 0.0072965700000000, 0.0120911600000000 ] - [ 0.0000000000000000, -0.0017937200000000, -0.0017402400000000 ] - [ 0.0000000000000000, -0.0011141500000000, -0.0031165400000000 ] - [ 0.0000000000000000, -0.0011980400000000, -0.0028157300000000 ] - [ 0.0000000000000000, 0.0014458400000000, -0.0026980100000000 ] - [ 0.0000000000000000, 0.0012909800000000, -0.0027635700000000 ] - [ 0.0000000000000000, 0.0086347700000000, -0.0007457400000000 ] - [ 0.0000000000000000, 0.0022458700000000, -0.0025103400000000 ] - [ -0.0000644000000000, 0.0017975300000000, 0.0020302100000000 ] - [ 0.0000644000000000, 0.0017975300000000, 0.0020302100000000 ] - [ 0.0008914000000000, 0.0012886600000000, 0.0033967700000000 ] - [ -0.0008914000000000, 0.0012886600000000, 0.0033967700000000 ] - [ -0.0072475400000000, -0.0006543400000000, 0.0015170700000000 ] - [ 0.0072475400000000, -0.0006543400000000, 0.0015170700000000 ] - [ -0.0001142000000000, -0.0012894400000000, 0.0028065800000000 ] - [ 0.0001142000000000, -0.0012894400000000, 0.0028065800000000 ] - [ 0.0000000000000000, -0.0585767000000000, -0.0070808200000000 ] - [ 0.0000000000000000, -0.0039515200000000, -0.0041422300000000 ] - [ 0.0000000000000000, -0.0033202000000000, -0.0042187600000000 ] - [ 0.0000000000000000, -0.0031498600000000, -0.0042602200000000 ] - [ 0.0000216100000000, 0.0025635200000000, 0.0040013700000000 ] - [ -0.0000216100000000, 0.0025635200000000, 0.0040013700000000 ] - [ 0.0099552500000000, 0.0041322300000000, 0.0076028600000000 ] - [ -0.0099552500000000, 0.0041322300000000, 0.0076028600000000 ] - [ 0.0000000000000000, 0.0022429200000000, -0.0082784600000000 ] - [ 0.0000000000000000, 0.0023874800000000, -0.0046390900000000 ] - [ 0.0000000000000000, 0.0022441400000000, 0.0001755000000000 ] - [ 0.0000000000000000, 0.0023878700000000, -0.0038122700000000 ] - [ -0.0001571700000000, -0.0053705900000000, 0.0042981200000000 ] - [ 0.0001571700000000, -0.0053705900000000, 0.0042981200000000 ] - [ -0.0001679500000000, -0.0035180100000000, 0.0037670500000000 ] - [ 0.0001679500000000, -0.0035180100000000, 0.0037670500000000 ] - [ 0.0003279500000000, -0.0008834400000000, -0.0044531600000000 ] - [ -0.0003279500000000, -0.0008834400000000, -0.0044531600000000 ] - [ 0.0000004600000000, -0.0025955200000000, -0.0040829200000000 ] - [ -0.0000004600000000, -0.0025955200000000, -0.0040829200000000 ] - [ 0.0000000000000000, 0.0032501300000000, 0.0045751700000000 ] - [ 0.0000000000000000, 0.0031396100000000, 0.0043343200000000 ] - [ 0.0000000000000000, 0.0134364300000000, 0.0004931400000000 ] - [ 0.0000000000000000, 0.0035574700000000, 0.0038554700000000 ] - [ -0.0006012000000000, 0.0036191400000000, -0.0030405100000000 ] - [ 0.0006012000000000, 0.0036191400000000, -0.0030405100000000 ] - [ -0.0001111300000000, 0.0036157300000000, -0.0046261800000000 ] - [ 0.0001111300000000, 0.0036157300000000, -0.0046261800000000 ] - [ 0.0000000000000000, -0.0004057500000000, 0.0036249700000000 ] - [ 0.0000000000000000, -0.0021183100000000, 0.0041075800000000 ] - [ 0.0000000000000000, -0.0023520600000000, 0.0046631700000000 ] - [ 0.0000000000000000, -0.0025917900000000, 0.0043374200000000 ]- atom: 97 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0043683600000000, 0.0017485300000000, -0.0036990600000000 ] - [ -0.0012739800000000, -0.0016440900000000, -0.0005253200000000 ] - [ 0.0001139100000000, -0.0016380100000000, 0.0004134400000000 ] - [ -0.0001580400000000, -0.0018102700000000, 0.0002032900000000 ] - [ 0.0006135000000000, 0.0013359900000000, 0.0008021800000000 ] - [ -0.0000647900000000, 0.0014350700000000, 0.0000555300000000 ] - [ -0.0001709700000000, -0.0026945200000000, 0.0001790200000000 ] - [ -0.0009353700000000, 0.0011918000000000, -0.0005097000000000 ] - [ -0.0006135000000000, 0.0013359900000000, 0.0008021800000000 ] - [ 0.0000647900000000, 0.0014350700000000, 0.0000555300000000 ] - [ 0.0001709700000000, -0.0026945200000000, 0.0001790200000000 ] - [ 0.0009353700000000, 0.0011918000000000, -0.0005097000000000 ] - [ -0.0043683600000000, 0.0017485300000000, -0.0036990600000000 ] - [ 0.0012739800000000, -0.0016440900000000, -0.0005253200000000 ] - [ -0.0001139100000000, -0.0016380100000000, 0.0004134400000000 ] - [ 0.0001580400000000, -0.0018102700000000, 0.0002032900000000 ] - [ 0.0000000000000000, -0.0015939700000000, -0.0041399000000000 ] - [ 0.0000000000000000, 0.0020422000000000, -0.0010881600000000 ] - [ 0.0000000000000000, 0.0020685500000000, -0.0026285000000000 ] - [ 0.0000000000000000, 0.0024805500000000, -0.0017307100000000 ] - [ 0.0012775300000000, -0.0022642600000000, 0.0016782800000000 ] - [ -0.0012775300000000, -0.0022642600000000, 0.0016782800000000 ] - [ -0.0001056400000000, 0.0023810600000000, 0.0014817200000000 ] - [ 0.0001056400000000, 0.0023810600000000, 0.0014817200000000 ] - [ 0.0000000000000000, -0.0025082600000000, -0.0018328100000000 ] - [ 0.0000000000000000, -0.0025713400000000, -0.0015826900000000 ] - [ 0.0000000000000000, -0.0056655700000000, -0.0032067000000000 ] - [ 0.0000000000000000, -0.0019106600000000, -0.0013753100000000 ] - [ 0.0007218500000000, -0.0025090200000000, 0.0001807600000000 ] - [ -0.0007218500000000, -0.0025090200000000, 0.0001807600000000 ] - [ 0.0003610500000000, -0.0025506000000000, 0.0026140200000000 ] - [ -0.0003610500000000, -0.0025506000000000, 0.0026140200000000 ] - [ 0.0033361700000000, 0.0024234900000000, 0.0030601400000000 ] - [ -0.0014025500000000, -0.0016313000000000, 0.0002646600000000 ] - [ 0.0001518900000000, -0.0014974400000000, -0.0001120400000000 ] - [ -0.0000428200000000, -0.0015406500000000, 0.0000014900000000 ] - [ -0.0001200000000000, 0.0020138100000000, -0.0001607100000000 ] - [ -0.0001733900000000, 0.0020113300000000, -0.0002922800000000 ] - [ 0.0013411200000000, 0.0040156900000000, 0.0012962100000000 ] - [ -0.0002208100000000, 0.0021979900000000, 0.0001492800000000 ] - [ 0.0001200000000000, 0.0020138100000000, -0.0001607100000000 ] - [ 0.0001733900000000, 0.0020113300000000, -0.0002922800000000 ] - [ -0.0013411200000000, 0.0040156900000000, 0.0012962100000000 ] - [ 0.0002208100000000, 0.0021979900000000, 0.0001492800000000 ] - [ -0.0033361700000000, 0.0024234900000000, 0.0030601400000000 ] - [ 0.0014025500000000, -0.0016313000000000, 0.0002646600000000 ] - [ -0.0001518900000000, -0.0014974400000000, -0.0001120400000000 ] - [ 0.0000428200000000, -0.0015406500000000, 0.0000014900000000 ] - [ 0.0006536100000000, 0.0043115400000000, -0.0025030700000000 ] - [ -0.0006536100000000, 0.0043115400000000, -0.0025030700000000 ] - [ 0.0001669100000000, 0.0028516700000000, -0.0010433900000000 ] - [ -0.0001669100000000, 0.0028516700000000, -0.0010433900000000 ] - [ 0.0000000000000000, 0.0088510400000000, 0.0009580500000000 ] - [ 0.0000000000000000, 0.0034297500000000, 0.0014997700000000 ] - [ 0.0000000000000000, 0.0028184600000000, 0.0015756000000000 ] - [ 0.0000000000000000, 0.0026760700000000, 0.0014516900000000 ] - [ -0.0000932900000000, -0.0024743400000000, -0.0011430200000000 ] - [ 0.0000932900000000, -0.0024743400000000, -0.0011430200000000 ] - [ -0.0018139800000000, -0.0020850800000000, -0.0022580000000000 ] - [ 0.0018139800000000, -0.0020850800000000, -0.0022580000000000 ] - [ 0.0000000000000000, -0.0024605700000000, 0.0033580800000000 ] - [ 0.0000000000000000, -0.0025766800000000, 0.0017986700000000 ] - [ 0.0000000000000000, -0.0021705900000000, 0.0003494200000000 ] - [ 0.0000000000000000, -0.0023440900000000, 0.0011949800000000 ] - [ -0.0038480600000000, -0.0027655900000000, 0.0000318900000000 ] - [ 0.0038480600000000, -0.0027655900000000, 0.0000318900000000 ] - [ -0.0001458800000000, -0.0013489400000000, -0.0031955300000000 ] - [ 0.0001458800000000, -0.0013489400000000, -0.0031955300000000 ] - [ 0.0003944900000000, 0.0012967900000000, -0.0027955300000000 ] - [ -0.0003944900000000, 0.0012967900000000, -0.0027955300000000 ] - [ 0.0059495500000000, 0.0008457200000000, -0.0002541000000000 ] - [ -0.0059495500000000, 0.0008457200000000, -0.0002541000000000 ] - [ 0.0000000000000000, 0.0007751800000000, 0.0007002100000000 ] - [ 0.0000000000000000, 0.0015289800000000, 0.0024232200000000 ] - [ 0.0000000000000000, 0.0001260600000000, 0.0096698800000000 ] - [ 0.0000000000000000, 0.0009759600000000, 0.0031914300000000 ] - [ 0.0000000000000000, -0.0247885800000000, 0.0095793600000000 ] - [ 0.0000000000000000, -0.0021524700000000, 0.0024103100000000 ] - [ 0.0000000000000000, -0.0014671300000000, 0.0026258500000000 ] - [ 0.0000000000000000, -0.0013839400000000, 0.0026569800000000 ] - [ 0.0000000000000000, -0.0098298500000000, -0.0172872300000000 ] - [ 0.0000000000000000, -0.0008053800000000, -0.0036378000000000 ] - [ 0.0000000000000000, -0.0014870000000000, -0.0022623400000000 ] - [ 0.0000000000000000, -0.0013988000000000, -0.0025644500000000 ] - [ 0.0000000000000000, 0.0011485500000000, -0.0026809900000000 ] - [ 0.0000000000000000, 0.0013026600000000, -0.0026157900000000 ] - [ 0.0000000000000000, -0.0061322200000000, -0.0046684000000000 ] - [ 0.0000000000000000, 0.0003470500000000, -0.0028713200000000 ] - [ 0.0000630700000000, 0.0007916700000000, 0.0033535700000000 ] - [ -0.0000630700000000, 0.0007916700000000, 0.0033535700000000 ] - [ -0.0009047700000000, 0.0013076800000000, 0.0019732400000000 ] - [ 0.0009047700000000, 0.0013076800000000, 0.0019732400000000 ] - [ 0.0071917500000000, -0.0019671400000000, 0.0038686800000000 ] - [ -0.0071917500000000, -0.0019671400000000, 0.0038686800000000 ] - [ 0.0001147700000000, -0.0013063500000000, 0.0025752500000000 ] - [ -0.0001147700000000, -0.0013063500000000, 0.0025752500000000 ] - [ 0.0000000000000000, 0.0537008800000000, -0.0011664400000000 ] - [ 0.0000000000000000, -0.0018522300000000, -0.0042412900000000 ] - [ 0.0000000000000000, -0.0024860700000000, -0.0041595700000000 ] - [ 0.0000000000000000, -0.0026581900000000, -0.0041178900000000 ] - [ -0.0000216400000000, 0.0032511500000000, 0.0043800200000000 ] - [ 0.0000216400000000, 0.0032511500000000, 0.0043800200000000 ] - [ -0.0100365500000000, 0.0017043100000000, 0.0007524500000000 ] - [ 0.0100365500000000, 0.0017043100000000, 0.0007524500000000 ] - [ 0.0000000000000000, 0.0035865200000000, -0.0000862600000000 ] - [ 0.0000000000000000, 0.0034290500000000, -0.0037371400000000 ] - [ 0.0000000000000000, 0.0035876700000000, -0.0085799600000000 ] - [ 0.0000000000000000, 0.0034294300000000, -0.0045695000000000 ] - [ 0.0001827800000000, -0.0004327400000000, 0.0040557500000000 ] - [ -0.0001827800000000, -0.0004327400000000, 0.0040557500000000 ] - [ 0.0001709300000000, -0.0022860900000000, 0.0046216400000000 ] - [ -0.0001709300000000, -0.0022860900000000, 0.0046216400000000 ] - [ -0.0003396600000000, -0.0049297800000000, -0.0039224300000000 ] - [ 0.0003396600000000, -0.0049297800000000, -0.0039224300000000 ] - [ -0.0000009600000000, -0.0032170100000000, -0.0042963100000000 ] - [ 0.0000009600000000, -0.0032170100000000, -0.0042963100000000 ] - [ 0.0000000000000000, 0.0025570000000000, 0.0038044800000000 ] - [ 0.0000000000000000, 0.0026683700000000, 0.0040461400000000 ] - [ 0.0000000000000000, -0.0075324900000000, 0.0078442100000000 ] - [ 0.0000000000000000, 0.0022451900000000, 0.0045230500000000 ] - [ 0.0005997200000000, 0.0021878100000000, -0.0053327000000000 ] - [ -0.0005997200000000, 0.0021878100000000, -0.0053327000000000 ] - [ 0.0001113900000000, 0.0021843300000000, -0.0037593500000000 ] - [ -0.0001113900000000, 0.0021843300000000, -0.0037593500000000 ] - [ 0.0000000000000000, -0.0054079400000000, 0.0047684600000000 ] - [ 0.0000000000000000, -0.0036955000000000, 0.0042742100000000 ] - [ 0.0000000000000000, -0.0034631200000000, 0.0037079100000000 ] - [ 0.0000000000000000, -0.0032209400000000, 0.0040392500000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0022573200000000, 0.0028693100000000, 0.0025751000000000 ] - [ -0.0011448900000000, -0.0017751400000000, 0.0015377500000000 ] - [ 0.0000183100000000, -0.0020005800000000, -0.0016758000000000 ] - [ 0.0004316100000000, -0.0017796700000000, -0.0010519400000000 ] - [ -0.0022855600000000, 0.0015195300000000, -0.0040798700000000 ] - [ 0.0005921000000000, 0.0014084200000000, -0.0012246900000000 ] - [ 0.0037246700000000, 0.0022514400000000, 0.0037477600000000 ] - [ -0.0023860400000000, 0.0016704400000000, 0.0009068800000000 ] - [ 0.0022855600000000, 0.0015195300000000, -0.0040798700000000 ] - [ -0.0005921000000000, 0.0014084200000000, -0.0012246900000000 ] - [ -0.0037246700000000, 0.0022514400000000, 0.0037477600000000 ] - [ 0.0023860400000000, 0.0016704400000000, 0.0009068800000000 ] - [ -0.0022573200000000, 0.0028693100000000, 0.0025751000000000 ] - [ 0.0011448900000000, -0.0017751400000000, 0.0015377500000000 ] - [ -0.0000183100000000, -0.0020005800000000, -0.0016758000000000 ] - [ -0.0004316100000000, -0.0017796700000000, -0.0010519400000000 ] - [ 0.0000000000000000, 0.0008533100000000, 0.0084869300000000 ] - [ 0.0000000000000000, 0.0018293800000000, -0.0007740700000000 ] - [ 0.0000000000000000, 0.0032220100000000, -0.0057955500000000 ] - [ 0.0000000000000000, 0.0029289400000000, -0.0023418700000000 ] - [ -0.0016778500000000, 0.0031886900000000, 0.0090378500000000 ] - [ 0.0016778500000000, 0.0031886900000000, 0.0090378500000000 ] - [ 0.0002600400000000, 0.0025970700000000, -0.0007986000000000 ] - [ -0.0002600400000000, 0.0025970700000000, -0.0007986000000000 ] - [ 0.0000000000000000, -0.0023208500000000, -0.0034908300000000 ] - [ 0.0000000000000000, -0.0025650200000000, -0.0024102200000000 ] - [ 0.0000000000000000, -0.0041031000000000, 0.0044121100000000 ] - [ 0.0000000000000000, -0.0031254600000000, -0.0004426700000000 ] - [ 0.0007872900000000, -0.0017602200000000, 0.0008159700000000 ] - [ -0.0007872900000000, -0.0017602200000000, 0.0008159700000000 ] - [ -0.0006679300000000, -0.0035014400000000, 0.0009384100000000 ] - [ 0.0006679300000000, -0.0035014400000000, 0.0009384100000000 ] - [ -0.0034256800000000, -0.0058486700000000, 0.0026384500000000 ] - [ 0.0003452400000000, -0.0012985600000000, 0.0015826500000000 ] - [ 0.0008807900000000, -0.0012146800000000, -0.0019391400000000 ] - [ 0.0001693600000000, -0.0016072600000000, -0.0011447500000000 ] - [ 0.0000056300000000, 0.0017329300000000, -0.0009036400000000 ] - [ -0.0004681400000000, 0.0017903600000000, -0.0007810600000000 ] - [ -0.0003509900000000, 0.0008573100000000, 0.0002351400000000 ] - [ 0.0003121800000000, 0.0014027300000000, 0.0005460100000000 ] - [ -0.0000056300000000, 0.0017329300000000, -0.0009036400000000 ] - [ 0.0004681400000000, 0.0017903600000000, -0.0007810600000000 ] - [ 0.0003509900000000, 0.0008573100000000, 0.0002351400000000 ] - [ -0.0003121800000000, 0.0014027300000000, 0.0005460100000000 ] - [ 0.0034256800000000, -0.0058486700000000, 0.0026384500000000 ] - [ -0.0003452400000000, -0.0012985600000000, 0.0015826500000000 ] - [ -0.0008807900000000, -0.0012146800000000, -0.0019391400000000 ] - [ -0.0001693600000000, -0.0016072600000000, -0.0011447500000000 ] - [ 0.0007739500000000, 0.0031046700000000, -0.0017117400000000 ] - [ -0.0007739500000000, 0.0031046700000000, -0.0017117400000000 ] - [ -0.0001177600000000, 0.0024295600000000, -0.0021602300000000 ] - [ 0.0001177600000000, 0.0024295600000000, -0.0021602300000000 ] - [ 0.0000000000000000, 0.0012894900000000, 0.0054219500000000 ] - [ 0.0000000000000000, 0.0025900800000000, 0.0026698600000000 ] - [ 0.0000000000000000, 0.0024640300000000, 0.0001308000000000 ] - [ 0.0000000000000000, 0.0023869100000000, 0.0005345100000000 ] - [ 0.0002359900000000, -0.0028769700000000, -0.0030711100000000 ] - [ -0.0002359900000000, -0.0028769700000000, -0.0030711100000000 ] - [ -0.0011426500000000, -0.0008641900000000, 0.0020570700000000 ] - [ 0.0011426500000000, -0.0008641900000000, 0.0020570700000000 ] - [ 0.0000000000000000, -0.0077065000000000, -0.0019714800000000 ] - [ 0.0000000000000000, -0.0027101100000000, 0.0015789800000000 ] - [ 0.0000000000000000, 0.0008404200000000, -0.0010037800000000 ] - [ 0.0000000000000000, -0.0020985200000000, 0.0009412200000000 ] - [ -0.0028651700000000, -0.0017425300000000, -0.0017784200000000 ] - [ 0.0028651700000000, -0.0017425300000000, -0.0017784200000000 ] - [ 0.0001800000000000, -0.0011654600000000, -0.0017120800000000 ] - [ -0.0001800000000000, -0.0011654600000000, -0.0017120800000000 ] - [ -0.0014622700000000, 0.0019855400000000, -0.0005915700000000 ] - [ 0.0014622700000000, 0.0019855400000000, -0.0005915700000000 ] - [ 0.0120585700000000, -0.0032295300000000, -0.0080905400000000 ] - [ -0.0120585700000000, -0.0032295300000000, -0.0080905400000000 ] - [ 0.0000000000000000, 0.0041742200000000, 0.0132165900000000 ] - [ 0.0000000000000000, 0.0015827700000000, 0.0025568400000000 ] - [ 0.0000000000000000, -0.0069096500000000, 0.0201949000000000 ] - [ 0.0000000000000000, 0.0005210500000000, 0.0043358900000000 ] - [ 0.0000000000000000, -0.0069859000000000, -0.0073486600000000 ] - [ 0.0000000000000000, -0.0014460000000000, 0.0007024100000000 ] - [ 0.0000000000000000, -0.0010267400000000, 0.0045247100000000 ] - [ 0.0000000000000000, -0.0010545600000000, 0.0038078600000000 ] - [ 0.0000000000000000, 0.0186610700000000, 0.0023907600000000 ] - [ 0.0000000000000000, -0.0006140700000000, -0.0032300300000000 ] - [ 0.0000000000000000, -0.0025079300000000, -0.0000668900000000 ] - [ 0.0000000000000000, -0.0017783100000000, -0.0017805400000000 ] - [ 0.0000000000000000, 0.0011611800000000, -0.0014744500000000 ] - [ 0.0000000000000000, 0.0014580800000000, -0.0017667700000000 ] - [ 0.0000000000000000, 0.0050709000000000, -0.0025615600000000 ] - [ 0.0000000000000000, 0.0017666900000000, -0.0035006300000000 ] - [ -0.0002109500000000, 0.0008065900000000, 0.0033985400000000 ] - [ 0.0002109500000000, 0.0008065900000000, 0.0033985400000000 ] - [ 0.0004464900000000, 0.0019074500000000, 0.0026453200000000 ] - [ -0.0004464900000000, 0.0019074500000000, 0.0026453200000000 ] - [ -0.0040904200000000, -0.0019599600000000, -0.0015575600000000 ] - [ 0.0040904200000000, -0.0019599600000000, -0.0015575600000000 ] - [ 0.0004570700000000, -0.0009947800000000, 0.0043089000000000 ] - [ -0.0004570700000000, -0.0009947800000000, 0.0043089000000000 ] - [ 0.0000000000000000, -0.0061532900000000, -0.0688632600000000 ] - [ 0.0000000000000000, -0.0028569700000000, -0.0061780900000000 ] - [ 0.0000000000000000, -0.0029355900000000, -0.0015217800000000 ] - [ 0.0000000000000000, -0.0029772400000000, -0.0028341900000000 ] - [ -0.0002292900000000, 0.0027146500000000, 0.0055617200000000 ] - [ 0.0002292900000000, 0.0027146500000000, 0.0055617200000000 ] - [ 0.0054589900000000, 0.0063415900000000, 0.0000792100000000 ] - [ -0.0054589900000000, 0.0063415900000000, 0.0000792100000000 ] - [ 0.0000000000000000, -0.0015015400000000, 0.0024022400000000 ] - [ 0.0000000000000000, 0.0025242700000000, -0.0039165300000000 ] - [ 0.0000000000000000, 0.0069779900000000, 0.0023450300000000 ] - [ 0.0000000000000000, 0.0033564000000000, -0.0039129000000000 ] - [ -0.0085196600000000, -0.0030302700000000, 0.0077599000000000 ] - [ 0.0085196600000000, -0.0030302700000000, 0.0077599000000000 ] - [ 0.0014436800000000, -0.0024759000000000, 0.0071855000000000 ] - [ -0.0014436800000000, -0.0024759000000000, 0.0071855000000000 ] - [ -0.0002941900000000, -0.0031687800000000, -0.0060245300000000 ] - [ 0.0002941900000000, -0.0031687800000000, -0.0060245300000000 ] - [ -0.0000120600000000, -0.0027981900000000, -0.0030929700000000 ] - [ 0.0000120600000000, -0.0027981900000000, -0.0030929700000000 ] - [ 0.0000000000000000, 0.0032929100000000, 0.0063175600000000 ] - [ 0.0000000000000000, 0.0030507900000000, 0.0051096600000000 ] - [ 0.0000000000000000, -0.0007815800000000, 0.0003060900000000 ] - [ 0.0000000000000000, 0.0025712900000000, 0.0031540600000000 ] - [ -0.0011489300000000, 0.0033419500000000, -0.0034919100000000 ] - [ 0.0011489300000000, 0.0033419500000000, -0.0034919100000000 ] - [ 0.0009515100000000, 0.0017582100000000, -0.0034881800000000 ] - [ -0.0009515100000000, 0.0017582100000000, -0.0034881800000000 ] - [ 0.0000000000000000, -0.0023277300000000, 0.0038369200000000 ] - [ 0.0000000000000000, -0.0028212200000000, 0.0037311700000000 ] - [ 0.0000000000000000, -0.0033831100000000, 0.0050395000000000 ] - [ 0.0000000000000000, -0.0030545000000000, 0.0046625900000000 ]- atom: 97 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0022858800000000, -0.0062303500000000, -0.0025160100000000 ] - [ 0.0011458400000000, -0.0015614200000000, -0.0015303100000000 ] - [ -0.0000116200000000, -0.0013262800000000, 0.0016750300000000 ] - [ -0.0004316300000000, -0.0015484400000000, 0.0010477900000000 ] - [ 0.0022743100000000, 0.0018046000000000, 0.0040589800000000 ] - [ -0.0005851100000000, 0.0019175600000000, 0.0012194200000000 ] - [ -0.0035692400000000, 0.0012309700000000, -0.0041707600000000 ] - [ 0.0023880500000000, 0.0016574000000000, -0.0009180500000000 ] - [ -0.0022743100000000, 0.0018046000000000, 0.0040589800000000 ] - [ 0.0005851100000000, 0.0019175600000000, 0.0012194200000000 ] - [ 0.0035692400000000, 0.0012309700000000, -0.0041707600000000 ] - [ -0.0023880500000000, 0.0016574000000000, -0.0009180500000000 ] - [ 0.0022858800000000, -0.0062303500000000, -0.0025160100000000 ] - [ -0.0011458400000000, -0.0015614200000000, -0.0015303100000000 ] - [ 0.0000116200000000, -0.0013262800000000, 0.0016750300000000 ] - [ 0.0004316300000000, -0.0015484400000000, 0.0010477900000000 ] - [ 0.0000000000000000, 0.0044286300000000, -0.0106376700000000 ] - [ 0.0000000000000000, 0.0032598600000000, -0.0021696700000000 ] - [ 0.0000000000000000, 0.0018605700000000, 0.0028424700000000 ] - [ 0.0000000000000000, 0.0021691600000000, -0.0006155400000000 ] - [ 0.0016671900000000, 0.0019123300000000, -0.0061186400000000 ] - [ -0.0016671900000000, 0.0019123300000000, -0.0061186400000000 ] - [ -0.0002571200000000, 0.0024983600000000, 0.0037452900000000 ] - [ 0.0002571200000000, 0.0024983600000000, 0.0037452900000000 ] - [ 0.0000000000000000, -0.0027678000000000, 0.0005272900000000 ] - [ 0.0000000000000000, -0.0025284200000000, -0.0005441100000000 ] - [ 0.0000000000000000, -0.0011233200000000, -0.0074317600000000 ] - [ 0.0000000000000000, -0.0019762500000000, -0.0025106700000000 ] - [ -0.0007844000000000, -0.0033285200000000, 0.0021430400000000 ] - [ 0.0007844000000000, -0.0033285200000000, 0.0021430400000000 ] - [ 0.0006721100000000, -0.0015892400000000, 0.0020071900000000 ] - [ -0.0006721100000000, -0.0015892400000000, 0.0020071900000000 ] - [ 0.0034085900000000, 0.0024963500000000, -0.0025913000000000 ] - [ -0.0003456400000000, -0.0020257800000000, -0.0015740700000000 ] - [ -0.0008831700000000, -0.0021189800000000, 0.0019349900000000 ] - [ -0.0001668300000000, -0.0017249500000000, 0.0011390400000000 ] - [ -0.0000038000000000, 0.0015993700000000, 0.0009059100000000 ] - [ 0.0004679500000000, 0.0015458900000000, 0.0007836700000000 ] - [ 0.0003432300000000, 0.0024652700000000, -0.0002448300000000 ] - [ -0.0003116700000000, 0.0019250500000000, -0.0005490400000000 ] - [ 0.0000038000000000, 0.0015993700000000, 0.0009059100000000 ] - [ -0.0004679500000000, 0.0015458900000000, 0.0007836700000000 ] - [ -0.0003432300000000, 0.0024652700000000, -0.0002448300000000 ] - [ 0.0003116700000000, 0.0019250500000000, -0.0005490400000000 ] - [ -0.0034085900000000, 0.0024963500000000, -0.0025913000000000 ] - [ 0.0003456400000000, -0.0020257800000000, -0.0015740700000000 ] - [ 0.0008831700000000, -0.0021189800000000, 0.0019349900000000 ] - [ 0.0001668300000000, -0.0017249500000000, 0.0011390400000000 ] - [ -0.0007805300000000, 0.0019892200000000, -0.0012261600000000 ] - [ 0.0007805300000000, 0.0019892200000000, -0.0012261600000000 ] - [ 0.0001177000000000, 0.0026647300000000, -0.0008012000000000 ] - [ -0.0001177000000000, 0.0026647300000000, -0.0008012000000000 ] - [ 0.0000000000000000, 0.0037850400000000, -0.0024611400000000 ] - [ 0.0000000000000000, 0.0025000100000000, 0.0002864900000000 ] - [ 0.0000000000000000, 0.0026315200000000, 0.0028213900000000 ] - [ 0.0000000000000000, 0.0027069400000000, 0.0024176700000000 ] - [ -0.0002331800000000, -0.0022241200000000, 0.0001155100000000 ] - [ 0.0002331800000000, -0.0022241200000000, 0.0001155100000000 ] - [ 0.0011541000000000, -0.0042216600000000, -0.0050263300000000 ] - [ -0.0011541000000000, -0.0042216600000000, -0.0050263300000000 ] - [ 0.0000000000000000, 0.0025712000000000, 0.0049045900000000 ] - [ 0.0000000000000000, -0.0023876400000000, 0.0013787400000000 ] - [ 0.0000000000000000, -0.0059415700000000, 0.0039616600000000 ] - [ 0.0000000000000000, -0.0029998400000000, 0.0020076100000000 ] - [ 0.0028879500000000, -0.0008569200000000, -0.0036190200000000 ] - [ -0.0028879500000000, -0.0008569200000000, -0.0036190200000000 ] - [ -0.0001840700000000, -0.0014313200000000, -0.0036604600000000 ] - [ 0.0001840700000000, -0.0014313200000000, -0.0036604600000000 ] - [ 0.0014506900000000, 0.0006150400000000, -0.0047766400000000 ] - [ -0.0014506900000000, 0.0006150400000000, -0.0047766400000000 ] - [ -0.0121139500000000, 0.0058402800000000, 0.0027630900000000 ] - [ 0.0121139500000000, 0.0058402800000000, 0.0027630900000000 ] - [ 0.0000000000000000, -0.0015320300000000, -0.0077244300000000 ] - [ 0.0000000000000000, 0.0010178200000000, 0.0028161000000000 ] - [ 0.0000000000000000, 0.0096446800000000, -0.0150759200000000 ] - [ 0.0000000000000000, 0.0020714700000000, 0.0010431400000000 ] - [ 0.0000000000000000, 0.0044832900000000, 0.0126830700000000 ] - [ 0.0000000000000000, -0.0011446700000000, 0.0046695800000000 ] - [ 0.0000000000000000, -0.0015701900000000, 0.0008580400000000 ] - [ 0.0000000000000000, -0.0015403700000000, 0.0015720600000000 ] - [ 0.0000000000000000, -0.0210150200000000, -0.0077566500000000 ] - [ 0.0000000000000000, -0.0019719100000000, -0.0021556600000000 ] - [ 0.0000000000000000, -0.0000827900000000, -0.0053073100000000 ] - [ 0.0000000000000000, -0.0008175100000000, -0.0035925300000000 ] - [ 0.0000000000000000, 0.0014281600000000, -0.0039051100000000 ] - [ 0.0000000000000000, 0.0011348500000000, -0.0036116800000000 ] - [ 0.0000000000000000, -0.0024555300000000, -0.0028086500000000 ] - [ 0.0000000000000000, 0.0008354000000000, -0.0018759500000000 ] - [ 0.0002080400000000, 0.0017821100000000, 0.0019717200000000 ] - [ -0.0002080400000000, 0.0017821100000000, 0.0019717200000000 ] - [ -0.0004413900000000, 0.0006824200000000, 0.0027417200000000 ] - [ 0.0004413900000000, 0.0006824200000000, 0.0027417200000000 ] - [ 0.0041000900000000, -0.0006785600000000, 0.0069102900000000 ] - [ -0.0041000900000000, -0.0006785600000000, 0.0069102900000000 ] - [ -0.0004588200000000, -0.0015967300000000, 0.0010748800000000 ] - [ 0.0004588200000000, -0.0015967300000000, 0.0010748800000000 ] - [ 0.0000000000000000, -0.0002416600000000, 0.0605501200000000 ] - [ 0.0000000000000000, -0.0029554000000000, -0.0022084700000000 ] - [ 0.0000000000000000, -0.0028757900000000, -0.0068470200000000 ] - [ 0.0000000000000000, -0.0028343100000000, -0.0055379900000000 ] - [ 0.0002261900000000, 0.0030927000000000, 0.0028187300000000 ] - [ -0.0002261900000000, 0.0030927000000000, 0.0028187300000000 ] - [ -0.0054208700000000, -0.0005093900000000, 0.0083535800000000 ] - [ 0.0054208700000000, -0.0005093900000000, 0.0083535800000000 ] - [ 0.0000000000000000, 0.0072534600000000, -0.0107234700000000 ] - [ 0.0000000000000000, 0.0032810400000000, -0.0044639400000000 ] - [ 0.0000000000000000, -0.0012146500000000, -0.0107806900000000 ] - [ 0.0000000000000000, 0.0024540600000000, -0.0044603400000000 ] - [ 0.0084472300000000, -0.0027873900000000, 0.0006207900000000 ] - [ -0.0084472300000000, -0.0027873900000000, 0.0006207900000000 ] - [ -0.0014492600000000, -0.0033297900000000, 0.0011918900000000 ] - [ 0.0014492600000000, -0.0033297900000000, 0.0011918900000000 ] - [ 0.0002966200000000, -0.0026374900000000, -0.0023562000000000 ] - [ -0.0002966200000000, -0.0026374900000000, -0.0023562000000000 ] - [ 0.0000104800000000, -0.0030110500000000, -0.0052831000000000 ] - [ -0.0000104800000000, -0.0030110500000000, -0.0052831000000000 ] - [ 0.0000000000000000, 0.0025213000000000, 0.0020665200000000 ] - [ 0.0000000000000000, 0.0027619000000000, 0.0032703900000000 ] - [ 0.0000000000000000, 0.0065683900000000, 0.0080972600000000 ] - [ 0.0000000000000000, 0.0032382100000000, 0.0052236500000000 ] - [ 0.0011434100000000, 0.0024746000000000, -0.0048894300000000 ] - [ -0.0011434100000000, 0.0024746000000000, -0.0048894300000000 ] - [ -0.0009515300000000, 0.0040496700000000, -0.0048856700000000 ] - [ 0.0009515300000000, 0.0040496700000000, -0.0048856700000000 ] - [ 0.0000000000000000, -0.0034706100000000, 0.0045291700000000 ] - [ 0.0000000000000000, -0.0029873800000000, 0.0046436800000000 ] - [ 0.0000000000000000, -0.0024274900000000, 0.0033453100000000 ] - [ 0.0000000000000000, -0.0027558700000000, 0.0037196400000000 ]