# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a58c6a21-0390-471d-bda1-01b0976d295e/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 TbGaO3 / Pnma (62) / materials id 756290](https://mdr.nims.go.jp/datasets/0b250958-b43c-4864-88b0-5d7a71d61f48) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "Pnma" number: 62 Hall_symbol: "-P 2ac 2n"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 5.549237230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.547684100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.252524240000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.068649960000000, 0.750000000000000, 0.019240900000000 ] mass: 158.925350 - symbol: Tb # 2 coordinates: [ 0.568649960000000, 0.750000000000000, 0.480759100000000 ] mass: 158.925350 - symbol: Tb # 3 coordinates: [ 0.431350040000000, 0.250000000000000, 0.519240900000000 ] mass: 158.925350 - symbol: Tb # 4 coordinates: [ 0.931350040000000, 0.250000000000000, 0.980759100000000 ] mass: 158.925350 - symbol: Ga # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 - symbol: Ga # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 - symbol: O # 9 coordinates: [ 0.533900230000000, 0.250000000000000, 0.106401300000000 ] mass: 15.999400 - symbol: O # 10 coordinates: [ 0.803279470000000, 0.554524520000000, 0.195196850000000 ] mass: 15.999400 - symbol: O # 11 coordinates: [ 0.803279470000000, 0.945475480000000, 0.195196850000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.303279470000000, 0.945475480000000, 0.304803150000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.303279470000000, 0.554524520000000, 0.304803150000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.033900230000000, 0.250000000000000, 0.393598700000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.966099770000000, 0.750000000000000, 0.606401300000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.696720530000000, 0.054524520000000, 0.695196850000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.696720530000000, 0.445475480000000, 0.695196850000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.196720530000000, 0.445475480000000, 0.804803150000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.196720530000000, 0.054524520000000, 0.804803150000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.466099770000000, 0.750000000000000, 0.893598700000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.180204946833747, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.132490971634597, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.190384652084918 ] # c*unit_cell: lattice: - [ 5.549237230000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.547684100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 5.252524240000000 ] # c points: - symbol: Tb # 1 coordinates: [ 0.068649960000000, 0.750000000000000, 0.019240900000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.568649960000000, 0.750000000000000, 0.480759100000000 ] mass: 158.925350 reduced_to: 2 - symbol: Tb # 3 coordinates: [ 0.431350040000000, 0.250000000000000, 0.519240900000000 ] mass: 158.925350 reduced_to: 3 - symbol: Tb # 4 coordinates: [ 0.931350040000000, 0.250000000000000, 0.980759100000000 ] mass: 158.925350 reduced_to: 4 - symbol: Ga # 5 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 5 - symbol: Ga # 6 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 6 - symbol: Ga # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 7 - symbol: Ga # 8 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 8 - symbol: O # 9 coordinates: [ 0.533900230000000, 0.250000000000000, 0.106401300000000 ] mass: 15.999400 reduced_to: 9 - symbol: O # 10 coordinates: [ 0.803279470000000, 0.554524520000000, 0.195196850000000 ] mass: 15.999400 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.803279470000000, 0.945475480000000, 0.195196850000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.303279470000000, 0.945475480000000, 0.304803150000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.303279470000000, 0.554524520000000, 0.304803150000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.033900230000000, 0.250000000000000, 0.393598700000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.966099770000000, 0.750000000000000, 0.606401300000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.696720530000000, 0.054524520000000, 0.695196850000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.696720530000000, 0.445475480000000, 0.695196850000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.196720530000000, 0.445475480000000, 0.804803150000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.196720530000000, 0.054524520000000, 0.804803150000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.466099770000000, 0.750000000000000, 0.893598700000000 ] mass: 15.999400 reduced_to: 20supercell: lattice: - [ 11.098474460000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 7.547684100000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 10.505048479999999 ] # c points: - symbol: Tb # 1 coordinates: [ 0.034324980000000, 0.750000000000000, 0.009620450000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 2 coordinates: [ 0.534324980000000, 0.750000000000000, 0.009620450000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 3 coordinates: [ 0.034324980000000, 0.750000000000000, 0.509620450000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 4 coordinates: [ 0.534324980000000, 0.750000000000000, 0.509620450000000 ] mass: 158.925350 reduced_to: 1 - symbol: Tb # 5 coordinates: [ 0.284324980000000, 0.750000000000000, 0.240379550000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 6 coordinates: [ 0.784324980000000, 0.750000000000000, 0.240379550000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 7 coordinates: [ 0.284324980000000, 0.750000000000000, 0.740379550000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 8 coordinates: [ 0.784324980000000, 0.750000000000000, 0.740379550000000 ] mass: 158.925350 reduced_to: 5 - symbol: Tb # 9 coordinates: [ 0.215675020000000, 0.250000000000000, 0.259620450000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 10 coordinates: [ 0.715675020000000, 0.250000000000000, 0.259620450000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 11 coordinates: [ 0.215675020000000, 0.250000000000000, 0.759620450000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 12 coordinates: [ 0.715675020000000, 0.250000000000000, 0.759620450000000 ] mass: 158.925350 reduced_to: 9 - symbol: Tb # 13 coordinates: [ 0.465675020000000, 0.250000000000000, 0.490379550000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 14 coordinates: [ 0.965675020000000, 0.250000000000000, 0.490379550000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 15 coordinates: [ 0.465675020000000, 0.250000000000000, 0.990379550000000 ] mass: 158.925350 reduced_to: 13 - symbol: Tb # 16 coordinates: [ 0.965675020000000, 0.250000000000000, 0.990379550000000 ] mass: 158.925350 reduced_to: 13 - symbol: Ga # 17 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 18 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 17 - symbol: Ga # 21 coordinates: [ 0.000000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 22 coordinates: [ 0.500000000000000, 0.500000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 23 coordinates: [ 0.000000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 24 coordinates: [ 0.500000000000000, 0.500000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 21 - symbol: Ga # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.250000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 27 coordinates: [ 0.000000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 28 coordinates: [ 0.500000000000000, 0.000000000000000, 0.750000000000000 ] mass: 69.723000 reduced_to: 25 - symbol: Ga # 29 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 30 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 31 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: Ga # 32 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 69.723000 reduced_to: 29 - symbol: O # 33 coordinates: [ 0.266950115000000, 0.250000000000000, 0.053200650000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 34 coordinates: [ 0.766950115000000, 0.250000000000000, 0.053200650000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 35 coordinates: [ 0.266950115000000, 0.250000000000000, 0.553200650000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 36 coordinates: [ 0.766950115000000, 0.250000000000000, 0.553200650000000 ] mass: 15.999400 reduced_to: 33 - symbol: O # 37 coordinates: [ 0.401639735000000, 0.554524520000000, 0.097598425000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 38 coordinates: [ 0.901639735000000, 0.554524520000000, 0.097598425000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 39 coordinates: [ 0.401639735000000, 0.554524520000000, 0.597598425000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 40 coordinates: [ 0.901639735000000, 0.554524520000000, 0.597598425000000 ] mass: 15.999400 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.401639735000000, 0.945475480000000, 0.097598425000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.901639735000000, 0.945475480000000, 0.097598425000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.401639735000000, 0.945475480000000, 0.597598425000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.901639735000000, 0.945475480000000, 0.597598425000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.151639735000000, 0.945475480000000, 0.152401575000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.651639735000000, 0.945475480000000, 0.152401575000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.151639735000000, 0.945475480000000, 0.652401575000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.651639735000000, 0.945475480000000, 0.652401575000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.151639735000000, 0.554524520000000, 0.152401575000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.651639735000000, 0.554524520000000, 0.152401575000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.151639735000000, 0.554524520000000, 0.652401575000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.651639735000000, 0.554524520000000, 0.652401575000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.016950115000000, 0.250000000000000, 0.196799350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.516950115000000, 0.250000000000000, 0.196799350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.016950115000000, 0.250000000000000, 0.696799350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.516950115000000, 0.250000000000000, 0.696799350000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.483049885000000, 0.750000000000000, 0.303200650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.983049885000000, 0.750000000000000, 0.303200650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.483049885000000, 0.750000000000000, 0.803200650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.983049885000000, 0.750000000000000, 0.803200650000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.348360265000000, 0.054524520000000, 0.347598425000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.848360265000000, 0.054524520000000, 0.347598425000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.348360265000000, 0.054524520000000, 0.847598425000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.848360265000000, 0.054524520000000, 0.847598425000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.348360265000000, 0.445475480000000, 0.347598425000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.848360265000000, 0.445475480000000, 0.347598425000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.348360265000000, 0.445475480000000, 0.847598425000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.848360265000000, 0.445475480000000, 0.847598425000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.098360265000000, 0.445475480000000, 0.402401575000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.598360265000000, 0.445475480000000, 0.402401575000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.098360265000000, 0.445475480000000, 0.902401575000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.598360265000000, 0.445475480000000, 0.902401575000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.098360265000000, 0.054524520000000, 0.402401575000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.598360265000000, 0.054524520000000, 0.402401575000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.098360265000000, 0.054524520000000, 0.902401575000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.598360265000000, 0.054524520000000, 0.902401575000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.233049885000000, 0.750000000000000, 0.446799350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.733049885000000, 0.750000000000000, 0.446799350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.233049885000000, 0.750000000000000, 0.946799350000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.733049885000000, 0.750000000000000, 0.946799350000000 ] mass: 15.999400 reduced_to: 77born_effective_charge:- # 1 (Tb) - [ 3.953020000000000, 0.000000000000000, -0.071164800000000 ] - [ 0.000000000000000, 3.629410830000000, 0.000000000000000 ] - [ -0.215275540000000, 0.000000000000000, 4.024114430000000 ]- # 2 (Tb) - [ 3.953020000000000, 0.000000000000000, 0.071164800000000 ] - [ 0.000000000000000, 3.629410830000000, 0.000000000000000 ] - [ 0.215275540000000, 0.000000000000000, 4.024114430000000 ]- # 3 (Tb) - [ 3.953020000000000, 0.000000000000000, 0.071164800000000 ] - [ 0.000000000000000, 3.629410830000000, 0.000000000000000 ] - [ 0.215275540000000, 0.000000000000000, 4.024114430000000 ]- # 4 (Tb) - [ 3.953020000000000, 0.000000000000000, -0.071164800000000 ] - [ 0.000000000000000, 3.629410830000000, 0.000000000000000 ] - [ -0.215275540000000, 0.000000000000000, 4.024114430000000 ]- # 5 (Ga) - [ 3.374623850000000, -0.089389240000000, 0.098382650000000 ] - [ -0.038459750000000, 3.298739730000000, 0.011235720000000 ] - [ 0.150812880000000, 0.118940200000000, 3.255687730000000 ]- # 6 (Ga) - [ 3.374623850000000, -0.089389240000000, -0.098382650000000 ] - [ -0.038459750000000, 3.298739730000000, -0.011235720000000 ] - [ -0.150812880000000, -0.118940200000000, 3.255687730000000 ]- # 7 (Ga) - [ 3.374623850000000, 0.089389240000000, -0.098382650000000 ] - [ 0.038459750000000, 3.298739730000000, 0.011235720000000 ] - [ -0.150812880000000, 0.118940200000000, 3.255687730000000 ]- # 8 (Ga) - [ 3.374623850000000, 0.089389240000000, 0.098382650000000 ] - [ 0.038459750000000, 3.298739730000000, -0.011235720000000 ] - [ 0.150812880000000, -0.118940200000000, 3.255687730000000 ]- # 9 (O) - [ -2.145869710000000, 0.000000000000000, 0.384254980000000 ] - [ 0.000000000000000, -2.521012780000000, 0.000000000000000 ] - [ 0.381161650000000, 0.000000000000000, -2.532414840000000 ]- # 10 (O) - [ -2.590887070000000, -0.121995560000000, -0.132932380000000 ] - [ -0.154316540000000, -2.203568890000000, -0.112561940000000 ] - [ -0.112645070000000, -0.145005680000000, -2.373693660000000 ]- # 11 (O) - [ -2.590887070000000, 0.121995560000000, -0.132932380000000 ] - [ 0.154316540000000, -2.203568890000000, 0.112561940000000 ] - [ -0.112645070000000, 0.145005680000000, -2.373693660000000 ]- # 12 (O) - [ -2.590887070000000, 0.121995560000000, 0.132932380000000 ] - [ 0.154316540000000, -2.203568890000000, -0.112561940000000 ] - [ 0.112645070000000, -0.145005680000000, -2.373693660000000 ]- # 13 (O) - [ -2.590887070000000, -0.121995560000000, 0.132932380000000 ] - [ -0.154316540000000, -2.203568890000000, 0.112561940000000 ] - [ 0.112645070000000, 0.145005680000000, -2.373693660000000 ]- # 14 (O) - [ -2.145869710000000, 0.000000000000000, -0.384254980000000 ] - [ 0.000000000000000, -2.521012780000000, 0.000000000000000 ] - [ -0.381161650000000, 0.000000000000000, -2.532414840000000 ]- # 15 (O) - [ -2.145869710000000, 0.000000000000000, -0.384254980000000 ] - [ 0.000000000000000, -2.521012780000000, 0.000000000000000 ] - [ -0.381161650000000, 0.000000000000000, -2.532414840000000 ]- # 16 (O) - [ -2.590887070000000, 0.121995560000000, 0.132932380000000 ] - [ 0.154316540000000, -2.203568890000000, -0.112561940000000 ] - [ 0.112645070000000, -0.145005680000000, -2.373693660000000 ]- # 17 (O) - [ -2.590887070000000, -0.121995560000000, 0.132932380000000 ] - [ -0.154316540000000, -2.203568890000000, 0.112561940000000 ] - [ 0.112645070000000, 0.145005680000000, -2.373693660000000 ]- # 18 (O) - [ -2.590887070000000, -0.121995560000000, -0.132932380000000 ] - [ -0.154316540000000, -2.203568890000000, -0.112561940000000 ] - [ -0.112645070000000, -0.145005680000000, -2.373693660000000 ]- # 19 (O) - [ -2.590887070000000, 0.121995560000000, -0.132932380000000 ] - [ 0.154316540000000, -2.203568890000000, 0.112561940000000 ] - [ -0.112645070000000, 0.145005680000000, -2.373693660000000 ]- # 20 (O) - [ -2.145869710000000, 0.000000000000000, 0.384254980000000 ] - [ 0.000000000000000, -2.521012780000000, 0.000000000000000 ] - [ 0.381161650000000, 0.000000000000000, -2.532414840000000 ]dielectric_constant: - [ 4.651009510000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 4.506842700000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 4.664538440000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.1625091400000000, 0.0000000000000000, 0.0189570500000000 ] - [ 0.0136995800000000, 0.0000000000000000, -0.0008683200000000 ] - [ -0.0054885800000000, 0.0000000000000000, 0.0003559500000000 ] - [ 0.0043815400000000, 0.0000000000000000, -0.0001409800000000 ] - [ 0.0124849700000000, 0.0000000000000000, 0.0155524600000000 ] - [ 0.0124267900000000, 0.0000000000000000, -0.0160939200000000 ] - [ 0.0062232000000000, 0.0000000000000000, -0.0163673700000000 ] - [ 0.0062575500000000, 0.0000000000000000, 0.0108738700000000 ] - [ -0.0002073300000000, 0.0000000000000000, 0.0045476800000000 ] - [ 0.0045406800000000, 0.0000000000000000, -0.0029001000000000 ] - [ -0.0002360100000000, 0.0000000000000000, -0.0049041200000000 ] - [ 0.0045321900000000, 0.0000000000000000, 0.0027256100000000 ] - [ 0.0033251200000000, 0.0000000000000000, -0.0000472400000000 ] - [ -0.0045980900000000, 0.0000000000000000, -0.0010118100000000 ] - [ 0.0074531300000000, 0.0000000000000000, -0.0000620300000000 ] - [ -0.0171778600000000, 0.0000000000000000, 0.0070044800000000 ] - [ 0.0208767200000000, -0.0292297400000000, 0.0000046500000000 ] - [ 0.0153258500000000, 0.0089659700000000, 0.0030940100000000 ] - [ -0.0005248800000000, -0.0004776400000000, 0.0002172600000000 ] - [ 0.0017223600000000, 0.0003127000000000, -0.0007113500000000 ] - [ -0.0190730600000000, 0.0031126300000000, -0.0073963700000000 ] - [ 0.0058896700000000, -0.0003299300000000, 0.0008295500000000 ] - [ -0.0107487000000000, 0.0063021800000000, 0.0010421800000000 ] - [ 0.0054863400000000, -0.0002845400000000, -0.0005114000000000 ] - [ -0.0190730600000000, -0.0031126300000000, -0.0073963700000000 ] - [ 0.0058896700000000, 0.0003299300000000, 0.0008295500000000 ] - [ -0.0107487000000000, -0.0063021800000000, 0.0010421800000000 ] - [ 0.0054863400000000, 0.0002845400000000, -0.0005114000000000 ] - [ 0.0208767200000000, 0.0292297400000000, 0.0000046500000000 ] - [ 0.0153258500000000, -0.0089659700000000, 0.0030940100000000 ] - [ -0.0005248800000000, 0.0004776400000000, 0.0002172600000000 ] - [ 0.0017223600000000, -0.0003127000000000, -0.0007113500000000 ] - [ -0.0019594500000000, 0.0000000000000000, 0.0001021400000000 ] - [ -0.0023611900000000, 0.0000000000000000, -0.0004272800000000 ] - [ -0.0002497900000000, 0.0000000000000000, 0.0007863500000000 ] - [ -0.0001252200000000, 0.0000000000000000, 0.0002227900000000 ] - [ -0.0082643000000000, 0.0011174200000000, -0.0030156100000000 ] - [ 0.0237323200000000, 0.0099607500000000, -0.0063104800000000 ] - [ -0.0022886100000000, 0.0008121300000000, 0.0012081000000000 ] - [ 0.0012699700000000, -0.0009470900000000, -0.0017859600000000 ] - [ -0.0082643000000000, -0.0011174200000000, -0.0030156100000000 ] - [ 0.0237323200000000, -0.0099607500000000, -0.0063104800000000 ] - [ -0.0022886100000000, -0.0008121300000000, 0.0012081000000000 ] - [ 0.0012699700000000, 0.0009470900000000, -0.0017859600000000 ] - [ 0.0127106500000000, -0.0032642400000000, -0.0049972900000000 ] - [ -0.0070351300000000, 0.0008745500000000, 0.0019949100000000 ] - [ 0.0034537100000000, 0.0002484400000000, 0.0011137300000000 ] - [ -0.0027249400000000, 0.0003235700000000, -0.0004110500000000 ] - [ 0.0127106500000000, 0.0032642400000000, -0.0049972900000000 ] - [ -0.0070351300000000, -0.0008745500000000, 0.0019949100000000 ] - [ 0.0034537100000000, -0.0002484400000000, 0.0011137300000000 ] - [ -0.0027249400000000, -0.0003235700000000, -0.0004110500000000 ] - [ 0.0076186200000000, 0.0000000000000000, 0.0021544800000000 ] - [ -0.0031712500000000, 0.0000000000000000, -0.0010110100000000 ] - [ 0.0040528400000000, 0.0000000000000000, 0.0027196600000000 ] - [ -0.0032049500000000, 0.0000000000000000, -0.0002646700000000 ] - [ -0.0038966500000000, 0.0000000000000000, -0.0011964400000000 ] - [ 0.0071797100000000, 0.0000000000000000, 0.0053560000000000 ] - [ -0.0048254900000000, 0.0000000000000000, -0.0002247600000000 ] - [ 0.0124250500000000, 0.0000000000000000, 0.0092646300000000 ] - [ -0.0017946400000000, -0.0005732900000000, -0.0013728500000000 ] - [ -0.0004041600000000, 0.0015244400000000, 0.0036802700000000 ] - [ -0.0043945100000000, -0.0030571800000000, 0.0029755600000000 ] - [ 0.0003258400000000, 0.0040889700000000, -0.0050218600000000 ] - [ -0.0017946400000000, 0.0005732900000000, -0.0013728500000000 ] - [ -0.0004041600000000, -0.0015244400000000, 0.0036802700000000 ] - [ -0.0043945100000000, 0.0030571800000000, 0.0029755600000000 ] - [ 0.0003258400000000, -0.0040889700000000, -0.0050218600000000 ] - [ 0.0032002400000000, 0.0003652300000000, -0.0019147400000000 ] - [ -0.0025649600000000, -0.0001427100000000, 0.0003930100000000 ] - [ 0.0118426300000000, 0.0080958500000000, 0.0044551600000000 ] - [ -0.0049999700000000, -0.0010239000000000, -0.0009342600000000 ] - [ 0.0032002400000000, -0.0003652300000000, -0.0019147400000000 ] - [ -0.0025649600000000, 0.0001427100000000, 0.0003930100000000 ] - [ 0.0118426300000000, -0.0080958500000000, 0.0044551600000000 ] - [ -0.0049999700000000, 0.0010239000000000, -0.0009342600000000 ] - [ 0.0016072800000000, 0.0000000000000000, -0.0017306300000000 ] - [ -0.0018254100000000, 0.0000000000000000, 0.0027038400000000 ] - [ 0.0350518700000000, 0.0000000000000000, -0.0066030400000000 ] - [ -0.0134606000000000, 0.0000000000000000, -0.0027236100000000 ]- atom: 1 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.1603043900000000, 0.0000000000000000, -0.0196628700000000 ] - [ -0.0137124400000000, 0.0000000000000000, 0.0009011800000000 ] - [ 0.0054682200000000, 0.0000000000000000, -0.0002963800000000 ] - [ -0.0043675400000000, 0.0000000000000000, 0.0001674600000000 ] - [ -0.0124136300000000, 0.0000000000000000, -0.0153830600000000 ] - [ -0.0124719000000000, 0.0000000000000000, 0.0162311800000000 ] - [ -0.0062029100000000, 0.0000000000000000, 0.0161971000000000 ] - [ -0.0061661700000000, 0.0000000000000000, -0.0109900800000000 ] - [ 0.0001909400000000, 0.0000000000000000, -0.0045190200000000 ] - [ -0.0045100500000000, 0.0000000000000000, 0.0029229000000000 ] - [ 0.0001617500000000, 0.0000000000000000, 0.0049552300000000 ] - [ -0.0045166900000000, 0.0000000000000000, -0.0027185300000000 ] - [ -0.0033315300000000, 0.0000000000000000, 0.0000201900000000 ] - [ 0.0045943200000000, 0.0000000000000000, 0.0010004900000000 ] - [ -0.0074525800000000, 0.0000000000000000, 0.0000416100000000 ] - [ 0.0172700100000000, 0.0000000000000000, -0.0070594800000000 ] - [ -0.0207276000000000, 0.0287578700000000, -0.0000046600000000 ] - [ -0.0153719500000000, -0.0091084500000000, -0.0030743900000000 ] - [ 0.0005043700000000, 0.0004739600000000, -0.0002076700000000 ] - [ -0.0016964500000000, -0.0003135100000000, 0.0007170100000000 ] - [ 0.0190824300000000, -0.0030484300000000, 0.0073484400000000 ] - [ -0.0058859400000000, 0.0003221400000000, -0.0007963600000000 ] - [ 0.0107861800000000, -0.0061712300000000, -0.0009445900000000 ] - [ -0.0054769900000000, 0.0002832100000000, 0.0004909900000000 ] - [ 0.0190824300000000, 0.0030484300000000, 0.0073484400000000 ] - [ -0.0058859400000000, -0.0003221400000000, -0.0007963600000000 ] - [ 0.0107861800000000, 0.0061712300000000, -0.0009445900000000 ] - [ -0.0054769900000000, -0.0002832100000000, 0.0004909900000000 ] - [ -0.0207276000000000, -0.0287578700000000, -0.0000046600000000 ] - [ -0.0153719500000000, 0.0091084500000000, -0.0030743900000000 ] - [ 0.0005043700000000, -0.0004739600000000, -0.0002076700000000 ] - [ -0.0016964500000000, 0.0003135100000000, 0.0007170100000000 ] - [ 0.0019981400000000, 0.0000000000000000, -0.0000890100000000 ] - [ 0.0023386600000000, 0.0000000000000000, 0.0004307100000000 ] - [ 0.0002735400000000, 0.0000000000000000, -0.0007902000000000 ] - [ 0.0001209000000000, 0.0000000000000000, -0.0002112400000000 ] - [ 0.0081910500000000, -0.0010809600000000, 0.0029773000000000 ] - [ -0.0245178400000000, -0.0108107600000000, 0.0068832000000000 ] - [ 0.0022651900000000, -0.0007915200000000, -0.0011864000000000 ] - [ -0.0013355800000000, 0.0009381100000000, 0.0017579400000000 ] - [ 0.0081910500000000, 0.0010809600000000, 0.0029773000000000 ] - [ -0.0245178400000000, 0.0108107600000000, 0.0068832000000000 ] - [ 0.0022651900000000, 0.0007915200000000, -0.0011864000000000 ] - [ -0.0013355800000000, -0.0009381100000000, 0.0017579400000000 ] - [ -0.0124544100000000, 0.0034359000000000, 0.0051967400000000 ] - [ 0.0069921700000000, -0.0008948800000000, -0.0020189100000000 ] - [ -0.0034422900000000, -0.0002582000000000, -0.0011331300000000 ] - [ 0.0026787000000000, -0.0003245900000000, 0.0004073900000000 ] - [ -0.0124544100000000, -0.0034359000000000, 0.0051967400000000 ] - [ 0.0069921700000000, 0.0008948800000000, -0.0020189100000000 ] - [ -0.0034422900000000, 0.0002582000000000, -0.0011331300000000 ] - [ 0.0026787000000000, 0.0003245900000000, 0.0004073900000000 ] - [ -0.0075952700000000, 0.0000000000000000, -0.0021657000000000 ] - [ 0.0031732900000000, 0.0000000000000000, 0.0009849200000000 ] - [ -0.0040512900000000, 0.0000000000000000, -0.0027408400000000 ] - [ 0.0032106100000000, 0.0000000000000000, 0.0002666800000000 ] - [ 0.0038824500000000, 0.0000000000000000, 0.0011916100000000 ] - [ -0.0072229400000000, 0.0000000000000000, -0.0053235000000000 ] - [ 0.0048183000000000, 0.0000000000000000, 0.0002499100000000 ] - [ -0.0124658900000000, 0.0000000000000000, -0.0094740300000000 ] - [ 0.0018474300000000, 0.0005766800000000, 0.0013634400000000 ] - [ 0.0004221400000000, -0.0015171800000000, -0.0036714000000000 ] - [ 0.0044251200000000, 0.0030252900000000, -0.0029388200000000 ] - [ -0.0003301300000000, -0.0041028600000000, 0.0050624500000000 ] - [ 0.0018474300000000, -0.0005766800000000, 0.0013634400000000 ] - [ 0.0004221400000000, 0.0015171800000000, -0.0036714000000000 ] - [ 0.0044251200000000, -0.0030252900000000, -0.0029388200000000 ] - [ -0.0003301300000000, 0.0041028600000000, 0.0050624500000000 ] - [ -0.0031702100000000, -0.0003739400000000, 0.0018997000000000 ] - [ 0.0025963900000000, 0.0001368700000000, -0.0003994500000000 ] - [ -0.0116356400000000, -0.0082253500000000, -0.0045070900000000 ] - [ 0.0050305800000000, 0.0010317700000000, 0.0009396000000000 ] - [ -0.0031702100000000, 0.0003739400000000, 0.0018997000000000 ] - [ 0.0025963900000000, -0.0001368700000000, -0.0003994500000000 ] - [ -0.0116356400000000, 0.0082253500000000, -0.0045070900000000 ] - [ 0.0050305800000000, -0.0010317700000000, 0.0009396000000000 ] - [ -0.0016014800000000, 0.0000000000000000, 0.0016946500000000 ] - [ 0.0018060500000000, 0.0000000000000000, -0.0027192500000000 ] - [ -0.0326895700000000, 0.0000000000000000, 0.0057987100000000 ] - [ 0.0136068900000000, 0.0000000000000000, 0.0027660200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002950100000000, -0.1262206100000000, -0.0008013200000000 ] - [ -0.0000222300000000, -0.0016801800000000, 0.0000064500000000 ] - [ -0.0000075500000000, -0.0014713500000000, 0.0000431900000000 ] - [ -0.0000045400000000, -0.0004184400000000, 0.0000193900000000 ] - [ -0.0000117500000000, -0.0099028400000000, -0.0000430700000000 ] - [ 0.0000035200000000, -0.0099015800000000, -0.0000150500000000 ] - [ -0.0000216700000000, -0.0030014300000000, 0.0000422500000000 ] - [ 0.0000454900000000, -0.0029997800000000, 0.0000004500000000 ] - [ 0.0000155400000000, 0.0077884700000000, 0.0000285800000000 ] - [ -0.0000035600000000, 0.0030948900000000, 0.0000193100000000 ] - [ 0.0000270200000000, 0.0077897500000000, -0.0000066000000000 ] - [ -0.0000144700000000, 0.0030967800000000, 0.0000033100000000 ] - [ 0.0000010200000000, 0.0005579400000000, -0.0000147900000000 ] - [ -0.0000036800000000, 0.0016387500000000, -0.0000119100000000 ] - [ 0.0000054300000000, 0.0014714800000000, -0.0000162500000000 ] - [ -0.0000659000000000, 0.0362383800000000, -0.0000266900000000 ] - [ -0.0267725400000000, 0.0080588400000000, 0.0021720400000000 ] - [ 0.0125320700000000, 0.0033423800000000, 0.0035244200000000 ] - [ -0.0009347300000000, 0.0000515800000000, -0.0000636200000000 ] - [ 0.0004931400000000, -0.0002199600000000, -0.0005285300000000 ] - [ 0.0021164200000000, 0.0088348700000000, -0.0218472100000000 ] - [ 0.0003349400000000, 0.0002952700000000, -0.0008790300000000 ] - [ 0.0043636900000000, 0.0011820200000000, 0.0164005700000000 ] - [ -0.0004371000000000, -0.0001939200000000, 0.0005123800000000 ] - [ -0.0021280200000000, 0.0088257200000000, 0.0220249400000000 ] - [ -0.0003434000000000, 0.0002933500000000, 0.0008754700000000 ] - [ -0.0043989500000000, 0.0010292900000000, -0.0165308300000000 ] - [ 0.0004336100000000, -0.0002109600000000, -0.0005182700000000 ] - [ 0.0270545200000000, 0.0079610900000000, -0.0021859500000000 ] - [ -0.0126053000000000, 0.0033224700000000, -0.0035235900000000 ] - [ 0.0009425300000000, 0.0000470000000000, 0.0000727400000000 ] - [ -0.0004875300000000, -0.0002226400000000, 0.0005405100000000 ] - [ -0.0000129000000000, -0.0070765400000000, -0.0000043600000000 ] - [ 0.0000219900000000, -0.0067832100000000, -0.0000042900000000 ] - [ 0.0000076100000000, -0.0003153600000000, 0.0000060200000000 ] - [ 0.0000077300000000, -0.0008233700000000, 0.0000072000000000 ] - [ 0.0015066200000000, 0.0003532900000000, -0.0002385300000000 ] - [ 0.0112033200000000, 0.0244601700000000, -0.0084232200000000 ] - [ 0.0002048500000000, 0.0000902100000000, -0.0001004500000000 ] - [ 0.0004633600000000, 0.0005346000000000, 0.0001837000000000 ] - [ -0.0015279000000000, 0.0003682000000000, 0.0002624500000000 ] - [ -0.0120843800000000, 0.0252171300000000, 0.0089655300000000 ] - [ -0.0002270300000000, 0.0000899600000000, 0.0001001400000000 ] - [ -0.0005165600000000, 0.0005565800000000, -0.0002090300000000 ] - [ -0.0028289000000000, 0.0091742600000000, -0.0026589500000000 ] - [ 0.0028319400000000, 0.0002549600000000, -0.0012915200000000 ] - [ -0.0009037400000000, 0.0007108500000000, 0.0022492500000000 ] - [ 0.0001017600000000, 0.0000163200000000, 0.0001325600000000 ] - [ 0.0030437600000000, 0.0088044800000000, 0.0029533000000000 ] - [ -0.0028589600000000, 0.0002638800000000, 0.0012890800000000 ] - [ 0.0008755900000000, 0.0006848500000000, -0.0022485300000000 ] - [ -0.0001346900000000, 0.0000098000000000, -0.0001384400000000 ] - [ 0.0000044200000000, -0.0105524200000000, -0.0000312400000000 ] - [ 0.0000099900000000, -0.0009335100000000, -0.0000070500000000 ] - [ 0.0000084000000000, -0.0051564700000000, 0.0000135000000000 ] - [ 0.0000111700000000, -0.0004301700000000, -0.0000018300000000 ] - [ -0.0000087000000000, 0.0006291800000000, 0.0000043500000000 ] - [ -0.0000163500000000, 0.0076869000000000, 0.0000043300000000 ] - [ 0.0000044800000000, 0.0005581600000000, 0.0000014900000000 ] - [ -0.0000189000000000, 0.0126267500000000, -0.0000259400000000 ] - [ -0.0005248100000000, -0.0002066500000000, -0.0005432300000000 ] - [ 0.0012465100000000, -0.0006774400000000, -0.0027716200000000 ] - [ -0.0020340500000000, 0.0001436300000000, 0.0008021000000000 ] - [ 0.0041644500000000, -0.0033248500000000, 0.0041135300000000 ] - [ 0.0005620000000000, -0.0002173100000000, 0.0005477200000000 ] - [ -0.0012066500000000, -0.0006915800000000, 0.0027675000000000 ] - [ 0.0020430600000000, 0.0001063100000000, -0.0007907900000000 ] - [ -0.0040773400000000, -0.0033431200000000, -0.0040477600000000 ] - [ -0.0004493500000000, -0.0009371100000000, 0.0016340000000000 ] - [ -0.0001471300000000, -0.0001434700000000, 0.0002228700000000 ] - [ 0.0044612000000000, -0.0107562300000000, -0.0088321700000000 ] - [ -0.0002906800000000, -0.0000352400000000, -0.0000102600000000 ] - [ 0.0004699200000000, -0.0009211400000000, -0.0016504600000000 ] - [ 0.0001828100000000, -0.0001335500000000, -0.0002321700000000 ] - [ -0.0043838300000000, -0.0103755200000000, 0.0087761700000000 ] - [ 0.0003332200000000, -0.0000177300000000, 0.0000080500000000 ] - [ -0.0000097800000000, 0.0012286200000000, -0.0000083100000000 ] - [ -0.0000084800000000, 0.0001115400000000, -0.0000147400000000 ] - [ 0.0001209500000000, 0.0152700000000000, -0.0000402000000000 ] - [ -0.0000210700000000, 0.0054247500000000, 0.0000069500000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0198216500000000, 0.0000000000000000, -0.1411649900000000 ] - [ -0.0008918700000000, 0.0000000000000000, -0.0043931800000000 ] - [ 0.0003359700000000, 0.0000000000000000, 0.0170153900000000 ] - [ -0.0001617200000000, 0.0000000000000000, 0.0037978800000000 ] - [ 0.0161967300000000, 0.0000000000000000, 0.0074135100000000 ] - [ -0.0155291200000000, 0.0000000000000000, 0.0073950500000000 ] - [ -0.0108709500000000, 0.0000000000000000, 0.0076582200000000 ] - [ 0.0162057700000000, 0.0000000000000000, 0.0076333400000000 ] - [ 0.0049286500000000, 0.0000000000000000, 0.0042028700000000 ] - [ -0.0027187200000000, 0.0000000000000000, 0.0009659400000000 ] - [ -0.0045209900000000, 0.0000000000000000, 0.0042358300000000 ] - [ 0.0029019700000000, 0.0000000000000000, 0.0009848900000000 ] - [ -0.0000337900000000, 0.0000000000000000, 0.0033490900000000 ] - [ -0.0010010900000000, 0.0000000000000000, 0.0074258900000000 ] - [ -0.0000521400000000, 0.0000000000000000, -0.0037561400000000 ] - [ 0.0070375900000000, 0.0000000000000000, -0.0172494700000000 ] - [ -0.0016148100000000, 0.0036975200000000, -0.0188979700000000 ] - [ -0.0039614200000000, -0.0004159900000000, -0.0106712200000000 ] - [ -0.0000506500000000, 0.0000873300000000, 0.0061924800000000 ] - [ 0.0006195700000000, 0.0001623100000000, 0.0050725800000000 ] - [ -0.0047267800000000, -0.0191090200000000, 0.0196203400000000 ] - [ 0.0000842000000000, -0.0007503400000000, 0.0003561300000000 ] - [ 0.0026830200000000, 0.0217160200000000, 0.0169787100000000 ] - [ -0.0005217700000000, 0.0001584700000000, 0.0001050700000000 ] - [ -0.0047267800000000, 0.0191090200000000, 0.0196203400000000 ] - [ 0.0000842000000000, 0.0007503400000000, 0.0003561300000000 ] - [ 0.0026830200000000, -0.0217160200000000, 0.0169787100000000 ] - [ -0.0005217700000000, -0.0001584700000000, 0.0001050700000000 ] - [ -0.0016148100000000, -0.0036975200000000, -0.0188979700000000 ] - [ -0.0039614200000000, 0.0004159900000000, -0.0106712200000000 ] - [ -0.0000506500000000, -0.0000873300000000, 0.0061924800000000 ] - [ 0.0006195700000000, -0.0001623100000000, 0.0050725800000000 ] - [ -0.0008958400000000, 0.0000000000000000, 0.0061754600000000 ] - [ 0.0003592400000000, 0.0000000000000000, 0.0040840300000000 ] - [ 0.0006801900000000, 0.0000000000000000, -0.0038743200000000 ] - [ 0.0003233600000000, 0.0000000000000000, -0.0028131000000000 ] - [ -0.0014080000000000, -0.0005901600000000, 0.0032804000000000 ] - [ -0.0064885000000000, -0.0069986800000000, 0.0152632100000000 ] - [ 0.0007941500000000, -0.0001840200000000, -0.0019254700000000 ] - [ -0.0027743000000000, -0.0020672600000000, -0.0074801600000000 ] - [ -0.0014080000000000, 0.0005901600000000, 0.0032804000000000 ] - [ -0.0064885000000000, 0.0069986800000000, 0.0152632100000000 ] - [ 0.0007941500000000, 0.0001840200000000, -0.0019254700000000 ] - [ -0.0027743000000000, 0.0020672600000000, -0.0074801600000000 ] - [ -0.0055498600000000, -0.0037100100000000, 0.0093635500000000 ] - [ 0.0030482400000000, -0.0005469500000000, 0.0007530800000000 ] - [ 0.0039908000000000, 0.0011848100000000, -0.0071190400000000 ] - [ -0.0016346400000000, 0.0012563300000000, -0.0020848100000000 ] - [ -0.0055498600000000, 0.0037100100000000, 0.0093635500000000 ] - [ 0.0030482400000000, 0.0005469500000000, 0.0007530800000000 ] - [ 0.0039908000000000, -0.0011848100000000, -0.0071190400000000 ] - [ -0.0016346400000000, -0.0012563300000000, -0.0020848100000000 ] - [ 0.0009391000000000, 0.0000000000000000, -0.0000060700000000 ] - [ 0.0004538900000000, 0.0000000000000000, 0.0006319600000000 ] - [ -0.0009371300000000, 0.0000000000000000, -0.0032347800000000 ] - [ -0.0003703800000000, 0.0000000000000000, -0.0009150800000000 ] - [ -0.0016823600000000, 0.0000000000000000, -0.0014382100000000 ] - [ 0.0037016400000000, 0.0000000000000000, -0.0177813600000000 ] - [ 0.0014348900000000, 0.0000000000000000, 0.0006381100000000 ] - [ 0.0060371300000000, 0.0000000000000000, 0.0451946100000000 ] - [ -0.0019796900000000, -0.0003984700000000, -0.0024458200000000 ] - [ 0.0025042200000000, -0.0018136300000000, -0.0045084400000000 ] - [ 0.0027933500000000, 0.0010286300000000, 0.0006087000000000 ] - [ -0.0057281500000000, 0.0045381900000000, 0.0042574000000000 ] - [ -0.0019796900000000, 0.0003984700000000, -0.0024458200000000 ] - [ 0.0025042200000000, 0.0018136300000000, -0.0045084400000000 ] - [ 0.0027933500000000, -0.0010286300000000, 0.0006087000000000 ] - [ -0.0057281500000000, -0.0045381900000000, 0.0042574000000000 ] - [ -0.0011720100000000, 0.0011062500000000, -0.0056489000000000 ] - [ 0.0001607200000000, 0.0001037300000000, -0.0016051200000000 ] - [ 0.0033243400000000, -0.0090946800000000, 0.0072059000000000 ] - [ -0.0002074800000000, -0.0000437600000000, 0.0018473400000000 ] - [ -0.0011720100000000, -0.0011062500000000, -0.0056489000000000 ] - [ 0.0001607200000000, -0.0001037300000000, -0.0016051200000000 ] - [ 0.0033243400000000, 0.0090946800000000, 0.0072059000000000 ] - [ -0.0002074800000000, 0.0000437600000000, 0.0018473400000000 ] - [ -0.0000141300000000, 0.0000000000000000, -0.0048132700000000 ] - [ 0.0012045700000000, 0.0000000000000000, -0.0044622900000000 ] - [ -0.0044435300000000, 0.0000000000000000, 0.0131617300000000 ] - [ -0.0028076800000000, 0.0000000000000000, 0.0069025900000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0187499000000000, 0.0000000000000000, 0.1437245600000000 ] - [ 0.0008803800000000, 0.0000000000000000, 0.0044320900000000 ] - [ -0.0003137500000000, 0.0000000000000000, -0.0169868800000000 ] - [ 0.0001507700000000, 0.0000000000000000, -0.0037855900000000 ] - [ -0.0161222900000000, 0.0000000000000000, -0.0074534000000000 ] - [ 0.0154071000000000, 0.0000000000000000, -0.0074713800000000 ] - [ 0.0109973500000000, 0.0000000000000000, -0.0076764500000000 ] - [ -0.0163550400000000, 0.0000000000000000, -0.0077019900000000 ] - [ -0.0049344100000000, 0.0000000000000000, -0.0042137100000000 ] - [ 0.0027218000000000, 0.0000000000000000, -0.0009711600000000 ] - [ 0.0045423000000000, 0.0000000000000000, -0.0041811100000000 ] - [ -0.0029270400000000, 0.0000000000000000, -0.0009534600000000 ] - [ 0.0000325400000000, 0.0000000000000000, -0.0033923500000000 ] - [ 0.0010050500000000, 0.0000000000000000, -0.0074721700000000 ] - [ 0.0000471500000000, 0.0000000000000000, 0.0037419500000000 ] - [ -0.0070304600000000, 0.0000000000000000, 0.0172952200000000 ] - [ 0.0014974200000000, -0.0035732100000000, 0.0189391000000000 ] - [ 0.0040122000000000, 0.0004427600000000, 0.0107334700000000 ] - [ 0.0000769000000000, -0.0000971200000000, -0.0062265700000000 ] - [ -0.0006439200000000, -0.0001723300000000, -0.0050914400000000 ] - [ 0.0046949900000000, 0.0188463400000000, -0.0195628500000000 ] - [ -0.0000899500000000, 0.0007539600000000, -0.0003671600000000 ] - [ -0.0026950000000000, -0.0220177200000000, -0.0171242500000000 ] - [ 0.0005125700000000, -0.0001578200000000, -0.0000924900000000 ] - [ 0.0046949900000000, -0.0188463400000000, -0.0195628500000000 ] - [ -0.0000899500000000, -0.0007539600000000, -0.0003671600000000 ] - [ -0.0026950000000000, 0.0220177200000000, -0.0171242500000000 ] - [ 0.0005125700000000, 0.0001578200000000, -0.0000924900000000 ] - [ 0.0014974200000000, 0.0035732100000000, 0.0189391000000000 ] - [ 0.0040122000000000, -0.0004427600000000, 0.0107334700000000 ] - [ 0.0000769000000000, 0.0000971200000000, -0.0062265700000000 ] - [ -0.0006439200000000, 0.0001723300000000, -0.0050914400000000 ] - [ 0.0009021600000000, 0.0000000000000000, -0.0061825200000000 ] - [ -0.0003668300000000, 0.0000000000000000, -0.0040991900000000 ] - [ -0.0006783500000000, 0.0000000000000000, 0.0038883400000000 ] - [ -0.0003067600000000, 0.0000000000000000, 0.0028306100000000 ] - [ 0.0013880400000000, 0.0005921200000000, -0.0032695400000000 ] - [ 0.0061323200000000, 0.0067428800000000, -0.0151605400000000 ] - [ -0.0008335300000000, 0.0001915200000000, 0.0019305300000000 ] - [ 0.0027658100000000, 0.0020877900000000, 0.0075159600000000 ] - [ 0.0013880400000000, -0.0005921200000000, -0.0032695400000000 ] - [ 0.0061323200000000, -0.0067428800000000, -0.0151605400000000 ] - [ -0.0008335300000000, -0.0001915200000000, 0.0019305300000000 ] - [ 0.0027658100000000, -0.0020877900000000, 0.0075159600000000 ] - [ 0.0058306800000000, 0.0040472100000000, -0.0088763400000000 ] - [ -0.0031013000000000, 0.0005362100000000, -0.0007463300000000 ] - [ -0.0040812500000000, -0.0012184100000000, 0.0071520200000000 ] - [ 0.0016206000000000, -0.0012746600000000, 0.0020847100000000 ] - [ 0.0058306800000000, -0.0040472100000000, -0.0088763400000000 ] - [ -0.0031013000000000, -0.0005362100000000, -0.0007463300000000 ] - [ -0.0040812500000000, 0.0012184100000000, 0.0071520200000000 ] - [ 0.0016206000000000, 0.0012746600000000, 0.0020847100000000 ] - [ -0.0009231800000000, 0.0000000000000000, 0.0000165600000000 ] - [ -0.0004411900000000, 0.0000000000000000, -0.0006358400000000 ] - [ 0.0009352300000000, 0.0000000000000000, 0.0032100200000000 ] - [ 0.0003898100000000, 0.0000000000000000, 0.0009019800000000 ] - [ 0.0016800800000000, 0.0000000000000000, 0.0014583900000000 ] - [ -0.0036482400000000, 0.0000000000000000, 0.0176272700000000 ] - [ -0.0014461500000000, 0.0000000000000000, -0.0006426200000000 ] - [ -0.0069756100000000, 0.0000000000000000, -0.0483450900000000 ] - [ 0.0020306600000000, 0.0004044200000000, 0.0024711300000000 ] - [ -0.0024570000000000, 0.0018066500000000, 0.0045390600000000 ] - [ -0.0027574700000000, -0.0010155500000000, -0.0006192900000000 ] - [ 0.0058091800000000, -0.0045850200000000, -0.0042959100000000 ] - [ 0.0020306600000000, -0.0004044200000000, 0.0024711300000000 ] - [ -0.0024570000000000, -0.0018066500000000, 0.0045390600000000 ] - [ -0.0027574700000000, 0.0010155500000000, -0.0006192900000000 ] - [ 0.0058091800000000, 0.0045850200000000, -0.0042959100000000 ] - [ 0.0011811900000000, -0.0010955300000000, 0.0056668000000000 ] - [ -0.0001211300000000, -0.0001094100000000, 0.0016082600000000 ] - [ -0.0032778100000000, 0.0090489800000000, -0.0073675800000000 ] - [ 0.0002489300000000, 0.0000343900000000, -0.0018622200000000 ] - [ 0.0011811900000000, 0.0010955300000000, 0.0056668000000000 ] - [ -0.0001211300000000, 0.0001094100000000, 0.0016082600000000 ] - [ -0.0032778100000000, -0.0090489800000000, -0.0073675800000000 ] - [ 0.0002489300000000, -0.0000343900000000, -0.0018622200000000 ] - [ -0.0000220800000000, 0.0000000000000000, 0.0048219200000000 ] - [ -0.0012000400000000, 0.0000000000000000, 0.0044650500000000 ] - [ 0.0044783500000000, 0.0000000000000000, -0.0132457000000000 ] - [ 0.0027849600000000, 0.0000000000000000, -0.0069604300000000 ]- atom: 17 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0207030600000000, -0.0267378000000000, -0.0015234800000000 ] - [ 0.0153945400000000, 0.0126128500000000, -0.0039653900000000 ] - [ -0.0005152600000000, -0.0009379000000000, -0.0000550500000000 ] - [ 0.0017034500000000, 0.0004899600000000, 0.0006458000000000 ] - [ -0.0191098800000000, 0.0021019300000000, 0.0046582400000000 ] - [ 0.0058881500000000, 0.0003404300000000, -0.0000934200000000 ] - [ -0.0107809600000000, 0.0043690200000000, -0.0026645500000000 ] - [ 0.0054792800000000, -0.0004360700000000, 0.0004977400000000 ] - [ -0.0107532000000000, 0.0043932200000000, -0.0027134300000000 ] - [ 0.0054831400000000, -0.0004350100000000, 0.0005358800000000 ] - [ -0.0190440100000000, 0.0021429900000000, 0.0047622600000000 ] - [ 0.0058873600000000, 0.0003398500000000, -0.0000795900000000 ] - [ -0.0005162800000000, -0.0009390400000000, -0.0000726400000000 ] - [ 0.0017141200000000, 0.0004907600000000, 0.0006179300000000 ] - [ 0.0208991400000000, -0.0270913400000000, -0.0015895600000000 ] - [ 0.0153029800000000, 0.0125252200000000, -0.0040074600000000 ] - [ -0.1497402000000000, 0.0276860600000000, 0.0101754400000000 ] - [ 0.0085037700000000, -0.0008123800000000, -0.0008020300000000 ] - [ -0.0059105300000000, 0.0005119200000000, 0.0005740100000000 ] - [ 0.0031187000000000, -0.0000883600000000, 0.0000161600000000 ] - [ 0.0096053000000000, 0.0013187000000000, -0.0075336600000000 ] - [ 0.0096170600000000, -0.0036212200000000, 0.0155022600000000 ] - [ 0.0095647400000000, -0.0036329400000000, 0.0154540800000000 ] - [ 0.0095766600000000, 0.0012935400000000, -0.0075716800000000 ] - [ -0.0000653900000000, 0.0008137900000000, -0.0016219600000000 ] - [ -0.0000816100000000, -0.0000803400000000, 0.0015160300000000 ] - [ -0.0000680100000000, -0.0000730000000000, 0.0015129700000000 ] - [ -0.0000845300000000, 0.0008262700000000, -0.0016295400000000 ] - [ -0.0051849400000000, -0.0035196500000000, -0.0018042700000000 ] - [ 0.0054658700000000, 0.0009435500000000, 0.0004342200000000 ] - [ -0.0025593200000000, -0.0001161800000000, 0.0000133300000000 ] - [ 0.0028960700000000, 0.0001069500000000, -0.0000880100000000 ] - [ 0.0138017300000000, -0.0018231500000000, 0.0001196600000000 ] - [ -0.0047674700000000, 0.0002889000000000, 0.0010992300000000 ] - [ 0.0022099500000000, 0.0006557600000000, -0.0012981500000000 ] - [ -0.0018246100000000, -0.0000428400000000, 0.0004746300000000 ] - [ 0.0220473300000000, 0.0022554100000000, 0.0039125000000000 ] - [ -0.0071023300000000, 0.0007845600000000, 0.0015076500000000 ] - [ 0.0009229100000000, -0.0012874600000000, 0.0037987000000000 ] - [ -0.0016066600000000, 0.0001244000000000, -0.0010054400000000 ] - [ 0.0032837600000000, -0.0022710600000000, -0.0001356100000000 ] - [ -0.0038699500000000, 0.0002743800000000, 0.0013738600000000 ] - [ 0.0013623700000000, -0.0002771200000000, 0.0009134400000000 ] - [ -0.0016452000000000, -0.0001589400000000, -0.0010791900000000 ] - [ 0.0038224500000000, 0.0027638200000000, 0.0005540600000000 ] - [ -0.0034349500000000, -0.0003960800000000, -0.0005021600000000 ] - [ 0.0028620000000000, -0.0003419800000000, -0.0002268900000000 ] - [ -0.0024184100000000, 0.0001556400000000, 0.0004837700000000 ] - [ 0.0224264700000000, -0.0015506400000000, -0.0107169400000000 ] - [ -0.0086368300000000, -0.0002322100000000, -0.0003298400000000 ] - [ 0.0055573600000000, 0.0012784600000000, -0.0041738700000000 ] - [ -0.0026171800000000, -0.0001497300000000, 0.0004525800000000 ] - [ -0.0004901000000000, -0.0036566200000000, 0.0032549900000000 ] - [ -0.0030244800000000, 0.0047072400000000, -0.0036467700000000 ] - [ -0.0002823800000000, -0.0051683100000000, -0.0052624900000000 ] - [ -0.0023087500000000, 0.0021321000000000, 0.0019239500000000 ] - [ -0.0002884500000000, -0.0051651400000000, -0.0052557800000000 ] - [ -0.0023436500000000, 0.0021475100000000, 0.0019359800000000 ] - [ -0.0004900500000000, -0.0036629300000000, 0.0032808800000000 ] - [ -0.0030310400000000, 0.0046935100000000, -0.0036285900000000 ] - [ 0.0029079800000000, -0.0003366300000000, -0.0002232900000000 ] - [ -0.0023880000000000, 0.0001631100000000, 0.0004870600000000 ] - [ 0.0038900600000000, 0.0027813000000000, 0.0005340900000000 ] - [ -0.0034031000000000, -0.0003899700000000, -0.0004885100000000 ] - [ 0.0056097300000000, 0.0012779500000000, -0.0041962300000000 ] - [ -0.0025885300000000, -0.0001548100000000, 0.0004567600000000 ] - [ 0.0229646900000000, -0.0017868600000000, -0.0116487900000000 ] - [ -0.0086236800000000, -0.0002348700000000, -0.0003125700000000 ] - [ 0.0009514800000000, -0.0012976900000000, 0.0038124800000000 ] - [ -0.0015660800000000, 0.0001198900000000, -0.0010158400000000 ] - [ 0.0201987600000000, 0.0017664200000000, 0.0026434300000000 ] - [ -0.0070846700000000, 0.0007886400000000, 0.0015275600000000 ] - [ 0.0013845700000000, -0.0002709700000000, 0.0009101400000000 ] - [ -0.0016059000000000, -0.0001534800000000, -0.0010890700000000 ] - [ 0.0032741200000000, -0.0022376600000000, -0.0001551800000000 ] - [ -0.0038400800000000, 0.0002864100000000, 0.0013812400000000 ] - [ 0.0021930500000000, 0.0006524900000000, -0.0013058300000000 ] - [ -0.0018351100000000, -0.0000450200000000, 0.0004690900000000 ] - [ 0.0138446600000000, -0.0020786400000000, 0.0001896300000000 ] - [ -0.0047870500000000, 0.0002871100000000, 0.0010990900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0291084000000000, 0.0080118200000000, 0.0036669300000000 ] - [ 0.0090598300000000, 0.0033129800000000, -0.0004025600000000 ] - [ -0.0004787300000000, 0.0000464200000000, 0.0001048800000000 ] - [ 0.0003125600000000, -0.0002218800000000, 0.0001776400000000 ] - [ 0.0030896600000000, 0.0088158600000000, 0.0190471600000000 ] - [ -0.0003273700000000, 0.0002936100000000, 0.0007364900000000 ] - [ 0.0062414900000000, 0.0010972400000000, -0.0219305000000000 ] - [ -0.0002846300000000, -0.0002017500000000, -0.0001712600000000 ] - [ 0.0062325300000000, 0.0011189700000000, -0.0218007600000000 ] - [ -0.0002821100000000, -0.0001968300000000, -0.0001436200000000 ] - [ 0.0030691000000000, 0.0088498000000000, 0.0189066300000000 ] - [ -0.0003239000000000, 0.0003012300000000, 0.0007658200000000 ] - [ -0.0004727600000000, 0.0000534700000000, 0.0000800700000000 ] - [ 0.0003141100000000, -0.0002189000000000, 0.0001575300000000 ] - [ -0.0288785800000000, 0.0080112800000000, 0.0036049700000000 ] - [ 0.0090147700000000, 0.0033558200000000, -0.0004559300000000 ] - [ 0.0277012200000000, -0.1713384000000000, -0.0067940400000000 ] - [ -0.0008120300000000, -0.0012526900000000, -0.0021158600000000 ] - [ 0.0005113800000000, -0.0013867200000000, 0.0000994800000000 ] - [ -0.0000879400000000, -0.0001724500000000, 0.0001613300000000 ] - [ -0.0036110700000000, -0.0024355400000000, 0.0023406200000000 ] - [ 0.0012966100000000, -0.0024346500000000, 0.0040573700000000 ] - [ 0.0013154300000000, -0.0024640400000000, 0.0040878800000000 ] - [ -0.0036435600000000, -0.0024634800000000, 0.0023611300000000 ] - [ 0.0000680800000000, 0.0016931700000000, 0.0008505600000000 ] - [ -0.0008140100000000, 0.0016919100000000, 0.0001499900000000 ] - [ -0.0008256800000000, 0.0017041800000000, 0.0001340400000000 ] - [ 0.0000856900000000, 0.0017031400000000, 0.0008380900000000 ] - [ 0.0035191400000000, 0.0415539500000000, 0.0105961000000000 ] - [ -0.0009428600000000, 0.0009518200000000, -0.0010878900000000 ] - [ 0.0001161800000000, 0.0017656100000000, -0.0010087100000000 ] - [ -0.0001065100000000, 0.0001966400000000, 0.0000649000000000 ] - [ -0.0010328200000000, 0.0325481100000000, -0.0067613300000000 ] - [ -0.0000624600000000, 0.0000518400000000, 0.0007035900000000 ] - [ 0.0005803400000000, 0.0000743500000000, -0.0013690800000000 ] - [ 0.0000621000000000, -0.0000156900000000, -0.0003255000000000 ] - [ 0.0012220500000000, 0.0125170600000000, -0.0001369400000000 ] - [ 0.0019257800000000, 0.0021879200000000, 0.0001754400000000 ] - [ -0.0008621000000000, 0.0023094300000000, -0.0012257000000000 ] - [ 0.0001166300000000, 0.0003639900000000, -0.0000144800000000 ] - [ -0.0001747900000000, -0.0090471400000000, -0.0014806100000000 ] - [ 0.0012135900000000, -0.0022076500000000, -0.0008066200000000 ] - [ -0.0009268300000000, -0.0016201000000000, 0.0004787900000000 ] - [ 0.0000865000000000, -0.0003496300000000, 0.0000076700000000 ] - [ -0.0001559000000000, -0.0090614500000000, -0.0026355800000000 ] - [ -0.0002092100000000, -0.0004985900000000, 0.0000429200000000 ] - [ 0.0008909700000000, -0.0019456800000000, 0.0005695700000000 ] - [ -0.0001181100000000, -0.0005157300000000, -0.0001654600000000 ] - [ -0.0016169500000000, 0.0141323200000000, 0.0037616000000000 ] - [ -0.0019002000000000, 0.0002874100000000, 0.0000909200000000 ] - [ 0.0011438900000000, 0.0022688600000000, -0.0007483000000000 ] - [ -0.0001286900000000, 0.0004795400000000, -0.0001869000000000 ] - [ -0.0023807300000000, 0.0012340000000000, 0.0015390900000000 ] - [ 0.0020805700000000, 0.0018271800000000, 0.0018803800000000 ] - [ -0.0005519500000000, -0.0010062400000000, -0.0008220300000000 ] - [ 0.0002653800000000, -0.0008449900000000, -0.0006752600000000 ] - [ -0.0005584400000000, -0.0009843200000000, -0.0008014400000000 ] - [ 0.0002434200000000, -0.0008264100000000, -0.0006617800000000 ] - [ -0.0024118400000000, 0.0012518600000000, 0.0015514800000000 ] - [ 0.0020852900000000, 0.0018417600000000, 0.0018962300000000 ] - [ 0.0009249700000000, -0.0019374100000000, 0.0005727100000000 ] - [ -0.0000815400000000, -0.0005095200000000, -0.0001586300000000 ] - [ -0.0001269600000000, -0.0090324900000000, -0.0026032600000000 ] - [ -0.0001714200000000, -0.0005000100000000, 0.0000546100000000 ] - [ 0.0011743300000000, 0.0022527800000000, -0.0007278000000000 ] - [ -0.0000908700000000, 0.0004733500000000, -0.0001835200000000 ] - [ -0.0016401600000000, 0.0142229800000000, 0.0038574000000000 ] - [ -0.0018820800000000, 0.0002857600000000, 0.0000970400000000 ] - [ -0.0008232500000000, 0.0022943100000000, -0.0012225900000000 ] - [ 0.0001505700000000, 0.0003580800000000, -0.0000255000000000 ] - [ 0.0013246600000000, 0.0125773600000000, -0.0001044500000000 ] - [ 0.0019747200000000, 0.0021741300000000, 0.0001753300000000 ] - [ -0.0008811300000000, -0.0016116900000000, 0.0004650100000000 ] - [ 0.0001228500000000, -0.0003449700000000, 0.0000004800000000 ] - [ -0.0001263200000000, -0.0090110300000000, -0.0014665800000000 ] - [ 0.0012440500000000, -0.0021949200000000, -0.0008058700000000 ] - [ 0.0005730300000000, 0.0000810600000000, -0.0013762500000000 ] - [ 0.0000501200000000, -0.0000120000000000, -0.0003283400000000 ] - [ -0.0014166400000000, 0.0361808600000000, -0.0078789000000000 ] - [ -0.0000720700000000, 0.0000597700000000, 0.0006999700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000617400000000, 0.0021456600000000, -0.0189188700000000 ] - [ 0.0030612000000000, 0.0035151900000000, -0.0106771000000000 ] - [ 0.0002029500000000, -0.0000660200000000, 0.0062181200000000 ] - [ -0.0007109400000000, -0.0005337800000000, 0.0050941400000000 ] - [ 0.0073979100000000, 0.0220580300000000, 0.0196532800000000 ] - [ -0.0008153300000000, 0.0008778700000000, 0.0003439000000000 ] - [ -0.0009776100000000, -0.0163695900000000, 0.0169834600000000 ] - [ 0.0004995500000000, -0.0005143800000000, 0.0000890800000000 ] - [ -0.0010091800000000, -0.0165634000000000, 0.0171217400000000 ] - [ 0.0005016100000000, -0.0005149500000000, 0.0001108000000000 ] - [ 0.0073462800000000, 0.0218172500000000, 0.0195299700000000 ] - [ -0.0008110700000000, 0.0008769200000000, 0.0003806600000000 ] - [ 0.0002238800000000, -0.0000721900000000, 0.0061993800000000 ] - [ -0.0007149500000000, -0.0005359500000000, 0.0050689100000000 ] - [ -0.0000530900000000, 0.0022134900000000, -0.0189144800000000 ] - [ 0.0031064600000000, 0.0035354000000000, -0.0107238500000000 ] - [ 0.0102110000000000, -0.0068408100000000, -0.1618735300000000 ] - [ -0.0007994600000000, -0.0021156700000000, -0.0051974300000000 ] - [ 0.0005737900000000, 0.0001000200000000, 0.0089522500000000 ] - [ 0.0000160000000000, 0.0001617500000000, 0.0026009200000000 ] - [ -0.0154923000000000, -0.0040632500000000, 0.0088663200000000 ] - [ 0.0075719500000000, -0.0023395000000000, 0.0088341700000000 ] - [ 0.0075337900000000, -0.0023611800000000, 0.0088638700000000 ] - [ -0.0154634900000000, -0.0040811100000000, 0.0088328100000000 ] - [ -0.0015159300000000, 0.0001363000000000, 0.0003625600000000 ] - [ 0.0016271400000000, 0.0008422000000000, 0.0003580700000000 ] - [ 0.0016237000000000, 0.0008473300000000, 0.0003730400000000 ] - [ -0.0015116200000000, 0.0001481000000000, 0.0003694900000000 ] - [ -0.0018038300000000, -0.0106007000000000, -0.0101328000000000 ] - [ 0.0004333800000000, 0.0010885500000000, -0.0021029100000000 ] - [ 0.0000138100000000, 0.0010090400000000, 0.0050496700000000 ] - [ -0.0000880500000000, -0.0000646400000000, 0.0023226800000000 ] - [ -0.0003075200000000, -0.0060894700000000, 0.0183882900000000 ] - [ -0.0009718100000000, 0.0002806900000000, 0.0022490600000000 ] - [ 0.0008607300000000, 0.0000453200000000, -0.0059119300000000 ] - [ 0.0004317800000000, -0.0000128000000000, -0.0017166900000000 ] - [ 0.0047966600000000, 0.0010475900000000, 0.0168288100000000 ] - [ 0.0042547600000000, 0.0002974100000000, 0.0049220600000000 ] - [ 0.0005233300000000, 0.0012959600000000, -0.0074196000000000 ] - [ -0.0006342300000000, 0.0002967000000000, -0.0018729400000000 ] - [ -0.0006124400000000, -0.0006959000000000, 0.0032308600000000 ] - [ 0.0003133000000000, -0.0005400700000000, 0.0022260500000000 ] - [ 0.0002714400000000, 0.0005542400000000, -0.0028228600000000 ] - [ -0.0005456900000000, -0.0002286100000000, -0.0017092200000000 ] - [ 0.0005899000000000, -0.0008299400000000, 0.0038699900000000 ] - [ -0.0009152500000000, -0.0004644500000000, 0.0007901400000000 ] - [ -0.0015999900000000, -0.0003876500000000, -0.0031238500000000 ] - [ 0.0008995200000000, -0.0003815600000000, -0.0012978700000000 ] - [ -0.0106211100000000, 0.0046547100000000, 0.0315367000000000 ] - [ -0.0038992900000000, 0.0002480300000000, 0.0008232100000000 ] - [ -0.0018756000000000, 0.0013957900000000, -0.0072735900000000 ] - [ 0.0008035800000000, 0.0002656200000000, -0.0014050500000000 ] - [ 0.0042054000000000, 0.0051126800000000, 0.0007476200000000 ] - [ -0.0018767200000000, 0.0032081300000000, 0.0007784800000000 ] - [ -0.0033259400000000, -0.0019418800000000, -0.0038969000000000 ] - [ 0.0034827700000000, -0.0037101400000000, -0.0037966600000000 ] - [ -0.0033475200000000, -0.0019305300000000, -0.0038697800000000 ] - [ 0.0034647500000000, -0.0036961700000000, -0.0037778100000000 ] - [ 0.0041766000000000, 0.0050968300000000, 0.0007484500000000 ] - [ -0.0018864200000000, 0.0032112400000000, 0.0007779900000000 ] - [ -0.0015776200000000, -0.0003811500000000, -0.0031176800000000 ] - [ 0.0009390200000000, -0.0003751500000000, -0.0012919200000000 ] - [ 0.0006375800000000, -0.0008000400000000, 0.0038450700000000 ] - [ -0.0008833300000000, -0.0004619000000000, 0.0007959700000000 ] - [ -0.0018635500000000, 0.0013963700000000, -0.0073098300000000 ] - [ 0.0008456700000000, 0.0002596700000000, -0.0014057800000000 ] - [ -0.0090238200000000, 0.0041000800000000, 0.0295565700000000 ] - [ -0.0038819400000000, 0.0002433300000000, 0.0008255600000000 ] - [ 0.0005662400000000, 0.0012848900000000, -0.0074089500000000 ] - [ -0.0006116800000000, 0.0002903800000000, -0.0018821900000000 ] - [ 0.0041718800000000, 0.0008963400000000, 0.0164934400000000 ] - [ 0.0042726000000000, 0.0002973100000000, 0.0049069800000000 ] - [ 0.0003115400000000, 0.0005621900000000, -0.0028310400000000 ] - [ -0.0005153300000000, -0.0002229500000000, -0.0017109700000000 ] - [ -0.0005971100000000, -0.0006758000000000, 0.0032055300000000 ] - [ 0.0003524000000000, -0.0005406400000000, 0.0022156000000000 ] - [ 0.0008514000000000, 0.0000433900000000, -0.0059275200000000 ] - [ 0.0004174300000000, -0.0000076900000000, -0.0017220900000000 ] - [ -0.0003238500000000, -0.0060332900000000, 0.0184599100000000 ] - [ -0.0009817900000000, 0.0002869200000000, 0.0022421000000000 ]- atom: 33 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0019974300000000, 0.0000000000000000, -0.0008933900000000 ] - [ -0.0023378200000000, 0.0000000000000000, 0.0003718300000000 ] - [ -0.0002686100000000, 0.0000000000000000, 0.0007005900000000 ] - [ -0.0001169200000000, 0.0000000000000000, 0.0003318200000000 ] - [ 0.0076242400000000, 0.0000000000000000, -0.0009424600000000 ] - [ -0.0031841700000000, 0.0000000000000000, -0.0004679100000000 ] - [ 0.0040517900000000, 0.0000000000000000, 0.0009160300000000 ] - [ -0.0032160500000000, 0.0000000000000000, 0.0003697300000000 ] - [ 0.0124679000000000, 0.0000000000000000, -0.0064538700000000 ] - [ -0.0048331300000000, 0.0000000000000000, -0.0014353400000000 ] - [ 0.0071907900000000, 0.0000000000000000, -0.0036925600000000 ] - [ -0.0038997000000000, 0.0000000000000000, 0.0017131000000000 ] - [ 0.0016156900000000, 0.0000000000000000, -0.0000135700000000 ] - [ -0.0018255400000000, 0.0000000000000000, 0.0011861500000000 ] - [ 0.0350760700000000, 0.0000000000000000, -0.0048673000000000 ] - [ -0.0134918000000000, 0.0000000000000000, -0.0027929800000000 ] - [ 0.0138859800000000, -0.0012541900000000, -0.0002997300000000 ] - [ -0.0047942800000000, -0.0000734800000000, -0.0009835600000000 ] - [ 0.0022048000000000, 0.0005795400000000, 0.0008607800000000 ] - [ -0.0018348900000000, 0.0000551500000000, 0.0004250400000000 ] - [ -0.0030454000000000, 0.0020671700000000, 0.0018799300000000 ] - [ -0.0004780200000000, -0.0024124400000000, -0.0041977500000000 ] - [ -0.0023333700000000, 0.0002557500000000, -0.0034761400000000 ] - [ -0.0002619100000000, -0.0005595800000000, 0.0033484400000000 ] - [ -0.0030454000000000, -0.0020671700000000, 0.0018799300000000 ] - [ -0.0004780200000000, 0.0024124400000000, -0.0041977500000000 ] - [ -0.0023333700000000, -0.0002557500000000, -0.0034761400000000 ] - [ -0.0002619100000000, 0.0005595800000000, 0.0033484400000000 ] - [ 0.0138859800000000, 0.0012541900000000, -0.0002997300000000 ] - [ -0.0047942800000000, 0.0000734800000000, -0.0009835600000000 ] - [ 0.0022048000000000, -0.0005795400000000, 0.0008607800000000 ] - [ -0.0018348900000000, -0.0000551500000000, 0.0004250400000000 ] - [ -0.0949604500000000, 0.0000000000000000, 0.0256529900000000 ] - [ 0.0033989400000000, 0.0000000000000000, -0.0002498700000000 ] - [ -0.0014257400000000, 0.0000000000000000, -0.0001266900000000 ] - [ 0.0012043700000000, 0.0000000000000000, -0.0007814800000000 ] - [ 0.0015276900000000, 0.0097700700000000, 0.0029875000000000 ] - [ 0.0026393400000000, -0.0005017000000000, 0.0002361200000000 ] - [ -0.0009158100000000, 0.0001175000000000, -0.0015105400000000 ] - [ 0.0010476600000000, -0.0000469600000000, 0.0001576300000000 ] - [ 0.0015276900000000, -0.0097700700000000, 0.0029875000000000 ] - [ 0.0026393400000000, 0.0005017000000000, 0.0002361200000000 ] - [ -0.0009158100000000, -0.0001175000000000, -0.0015105400000000 ] - [ 0.0010476600000000, 0.0000469600000000, 0.0001576300000000 ] - [ 0.0003182400000000, 0.0081688300000000, -0.0037782300000000 ] - [ 0.0021336100000000, -0.0005242700000000, 0.0007174800000000 ] - [ -0.0018555600000000, 0.0004615400000000, 0.0004900100000000 ] - [ 0.0012451700000000, -0.0002980200000000, -0.0009047600000000 ] - [ 0.0003182400000000, -0.0081688300000000, -0.0037782300000000 ] - [ 0.0021336100000000, 0.0005242700000000, 0.0007174800000000 ] - [ -0.0018555600000000, -0.0004615400000000, 0.0004900100000000 ] - [ 0.0012451700000000, 0.0002980200000000, -0.0009047600000000 ] - [ 0.0068972500000000, 0.0000000000000000, -0.0049549800000000 ] - [ 0.0069741300000000, 0.0000000000000000, 0.0076739700000000 ] - [ 0.0001897000000000, 0.0000000000000000, 0.0012181800000000 ] - [ 0.0001774400000000, 0.0000000000000000, -0.0016522800000000 ] - [ -0.0006867500000000, 0.0000000000000000, 0.0016633500000000 ] - [ 0.0016086400000000, 0.0000000000000000, -0.0008233600000000 ] - [ -0.0006910900000000, 0.0000000000000000, -0.0013508700000000 ] - [ 0.0016010000000000, 0.0000000000000000, 0.0014429100000000 ] - [ -0.0038093300000000, 0.0012117500000000, 0.0004903400000000 ] - [ 0.0022508700000000, -0.0000131200000000, -0.0004907600000000 ] - [ -0.0030520600000000, -0.0047701300000000, -0.0070610400000000 ] - [ 0.0036212400000000, -0.0000145100000000, 0.0000054400000000 ] - [ -0.0038093300000000, -0.0012117500000000, 0.0004903400000000 ] - [ 0.0022508700000000, 0.0000131200000000, -0.0004907600000000 ] - [ -0.0030520600000000, 0.0047701300000000, -0.0070610400000000 ] - [ 0.0036212400000000, 0.0000145100000000, 0.0000054400000000 ] - [ 0.0002556100000000, -0.0008998700000000, -0.0017528500000000 ] - [ 0.0007095900000000, 0.0003481200000000, 0.0009330800000000 ] - [ 0.0069501000000000, -0.0063141000000000, 0.0096115700000000 ] - [ 0.0052260300000000, 0.0059706300000000, -0.0038202300000000 ] - [ 0.0002556100000000, 0.0008998700000000, -0.0017528500000000 ] - [ 0.0007095900000000, -0.0003481200000000, 0.0009330800000000 ] - [ 0.0069501000000000, 0.0063141000000000, 0.0096115700000000 ] - [ 0.0052260300000000, -0.0059706300000000, -0.0038202300000000 ] - [ -0.0009919400000000, 0.0000000000000000, 0.0001354400000000 ] - [ 0.0009639100000000, 0.0000000000000000, -0.0004425400000000 ] - [ -0.0030111000000000, 0.0000000000000000, 0.0009384700000000 ] - [ 0.0026257500000000, 0.0000000000000000, -0.0001087100000000 ]- atom: 33 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0019608900000000, 0.0000000000000000, 0.0009031000000000 ] - [ 0.0023623200000000, 0.0000000000000000, -0.0003565500000000 ] - [ 0.0002512700000000, 0.0000000000000000, -0.0006577700000000 ] - [ 0.0001271000000000, 0.0000000000000000, -0.0003005500000000 ] - [ -0.0075891400000000, 0.0000000000000000, 0.0009220100000000 ] - [ 0.0031614200000000, 0.0000000000000000, 0.0004299500000000 ] - [ -0.0040528400000000, 0.0000000000000000, -0.0009513000000000 ] - [ 0.0031954300000000, 0.0000000000000000, -0.0003892300000000 ] - [ -0.0124206500000000, 0.0000000000000000, 0.0065371900000000 ] - [ 0.0048132100000000, 0.0000000000000000, 0.0014441500000000 ] - [ -0.0072106400000000, 0.0000000000000000, 0.0036555800000000 ] - [ 0.0038795900000000, 0.0000000000000000, -0.0016529000000000 ] - [ -0.0015879900000000, 0.0000000000000000, -0.0000217200000000 ] - [ 0.0018044600000000, 0.0000000000000000, -0.0012171900000000 ] - [ -0.0326633300000000, 0.0000000000000000, 0.0040698700000000 ] - [ 0.0135684200000000, 0.0000000000000000, 0.0028024700000000 ] - [ -0.0137614900000000, 0.0011847800000000, 0.0003328700000000 ] - [ 0.0047586900000000, 0.0000619700000000, 0.0009702400000000 ] - [ -0.0021992500000000, -0.0005748200000000, -0.0008508400000000 ] - [ 0.0018243600000000, -0.0000552200000000, -0.0004250100000000 ] - [ 0.0030084000000000, -0.0020980800000000, -0.0018818200000000 ] - [ 0.0005028400000000, 0.0023802400000000, 0.0041848800000000 ] - [ 0.0023167200000000, -0.0002525600000000, 0.0034708800000000 ] - [ 0.0003093600000000, 0.0005502300000000, -0.0033262600000000 ] - [ 0.0030084000000000, 0.0020980800000000, -0.0018818200000000 ] - [ 0.0005028400000000, -0.0023802400000000, 0.0041848800000000 ] - [ 0.0023167200000000, 0.0002525600000000, 0.0034708800000000 ] - [ 0.0003093600000000, -0.0005502300000000, -0.0033262600000000 ] - [ -0.0137614900000000, -0.0011847800000000, 0.0003328700000000 ] - [ 0.0047586900000000, -0.0000619700000000, 0.0009702400000000 ] - [ -0.0021992500000000, 0.0005748200000000, -0.0008508400000000 ] - [ 0.0018243600000000, 0.0000552200000000, -0.0004250100000000 ] - [ 0.0923170300000000, 0.0000000000000000, -0.0249454500000000 ] - [ -0.0033765000000000, 0.0000000000000000, 0.0002623500000000 ] - [ 0.0014284400000000, 0.0000000000000000, 0.0001346700000000 ] - [ -0.0011875200000000, 0.0000000000000000, 0.0007821800000000 ] - [ -0.0015911000000000, -0.0096834300000000, -0.0029583500000000 ] - [ -0.0026558300000000, 0.0005143200000000, -0.0002259400000000 ] - [ 0.0008716800000000, -0.0001139200000000, 0.0015172700000000 ] - [ -0.0010724100000000, 0.0000536000000000, -0.0001565000000000 ] - [ -0.0015911000000000, 0.0096834300000000, -0.0029583500000000 ] - [ -0.0026558300000000, -0.0005143200000000, -0.0002259400000000 ] - [ 0.0008716800000000, 0.0001139200000000, 0.0015172700000000 ] - [ -0.0010724100000000, -0.0000536000000000, -0.0001565000000000 ] - [ -0.0003103800000000, -0.0081695500000000, 0.0037671400000000 ] - [ -0.0021674200000000, 0.0005094600000000, -0.0007143000000000 ] - [ 0.0018232200000000, -0.0004668000000000, -0.0004997800000000 ] - [ -0.0012795500000000, 0.0002894200000000, 0.0008891200000000 ] - [ -0.0003103800000000, 0.0081695500000000, 0.0037671400000000 ] - [ -0.0021674200000000, -0.0005094600000000, -0.0007143000000000 ] - [ 0.0018232200000000, 0.0004668000000000, -0.0004997800000000 ] - [ -0.0012795500000000, -0.0002894200000000, 0.0008891200000000 ] - [ -0.0069568000000000, 0.0000000000000000, 0.0050547000000000 ] - [ -0.0068822000000000, 0.0000000000000000, -0.0075643400000000 ] - [ -0.0001713200000000, 0.0000000000000000, -0.0012237500000000 ] - [ -0.0001837100000000, 0.0000000000000000, 0.0016319300000000 ] - [ 0.0006639600000000, 0.0000000000000000, -0.0016553000000000 ] - [ -0.0015992700000000, 0.0000000000000000, 0.0008244900000000 ] - [ 0.0006588800000000, 0.0000000000000000, 0.0013488800000000 ] - [ -0.0016055200000000, 0.0000000000000000, -0.0014311800000000 ] - [ 0.0038162800000000, -0.0011999800000000, -0.0004957000000000 ] - [ -0.0022103000000000, 0.0000091700000000, 0.0005020100000000 ] - [ 0.0029812900000000, 0.0047752700000000, 0.0070762400000000 ] - [ -0.0035695500000000, 0.0000173500000000, -0.0000061000000000 ] - [ 0.0038162800000000, 0.0011999800000000, -0.0004957000000000 ] - [ -0.0022103000000000, -0.0000091700000000, 0.0005020100000000 ] - [ 0.0029812900000000, -0.0047752700000000, 0.0070762400000000 ] - [ -0.0035695500000000, -0.0000173500000000, -0.0000061000000000 ] - [ -0.0001970100000000, 0.0008754000000000, 0.0017293100000000 ] - [ -0.0006789200000000, -0.0003480900000000, -0.0009278400000000 ] - [ -0.0069232400000000, 0.0063739600000000, -0.0096742700000000 ] - [ -0.0051366400000000, -0.0058664300000000, 0.0037563400000000 ] - [ -0.0001970100000000, -0.0008754000000000, 0.0017293100000000 ] - [ -0.0006789200000000, 0.0003480900000000, -0.0009278400000000 ] - [ -0.0069232400000000, -0.0063739600000000, -0.0096742700000000 ] - [ -0.0051366400000000, 0.0058664300000000, 0.0037563400000000 ] - [ 0.0009799900000000, 0.0000000000000000, -0.0001470000000000 ] - [ -0.0009750300000000, 0.0000000000000000, 0.0004340600000000 ] - [ 0.0029971200000000, 0.0000000000000000, -0.0009353900000000 ] - [ -0.0026265900000000, 0.0000000000000000, 0.0001048900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000072200000000, -0.0070732200000000, 0.0000319800000000 ] - [ -0.0000130200000000, -0.0067766000000000, 0.0000314600000000 ] - [ -0.0000010400000000, -0.0003110900000000, 0.0000121400000000 ] - [ 0.0000007200000000, -0.0008179600000000, 0.0000127800000000 ] - [ -0.0000088000000000, -0.0105464200000000, -0.0000366600000000 ] - [ 0.0000016100000000, -0.0009264400000000, -0.0000194700000000 ] - [ -0.0000006500000000, -0.0051552300000000, -0.0000123600000000 ] - [ 0.0000011500000000, -0.0004261100000000, -0.0000140300000000 ] - [ 0.0000185400000000, 0.0126280900000000, -0.0001205500000000 ] - [ 0.0000023800000000, 0.0005559000000000, 0.0000146600000000 ] - [ -0.0000038800000000, 0.0076806900000000, -0.0000006600000000 ] - [ -0.0000002000000000, 0.0006227200000000, 0.0000117600000000 ] - [ 0.0000045100000000, 0.0012272100000000, -0.0000095800000000 ] - [ -0.0000051100000000, 0.0001088600000000, -0.0000086600000000 ] - [ -0.0000643500000000, 0.0152724500000000, -0.0000153900000000 ] - [ -0.0000117500000000, 0.0054186300000000, -0.0000226500000000 ] - [ -0.0021668700000000, 0.0361799500000000, -0.0066770800000000 ] - [ 0.0002924600000000, 0.0000583100000000, 0.0002863700000000 ] - [ 0.0006546000000000, 0.0000820600000000, 0.0000489100000000 ] - [ -0.0000425700000000, -0.0000144100000000, -0.0000098000000000 ] - [ 0.0047106500000000, 0.0018507800000000, -0.0032214600000000 ] - [ -0.0036600600000000, 0.0012646600000000, -0.0051164700000000 ] - [ 0.0021379700000000, -0.0008382300000000, 0.0037075600000000 ] - [ -0.0051714900000000, -0.0009961300000000, 0.0019336100000000 ] - [ -0.0046932000000000, 0.0018136400000000, 0.0032005900000000 ] - [ 0.0036560200000000, 0.0012167000000000, 0.0050934400000000 ] - [ -0.0021372900000000, -0.0008358400000000, -0.0037009600000000 ] - [ 0.0051662200000000, -0.0009973100000000, -0.0019435600000000 ] - [ 0.0017451400000000, 0.0325430300000000, 0.0054741900000000 ] - [ -0.0002835100000000, 0.0000506500000000, -0.0002791600000000 ] - [ -0.0006534900000000, 0.0000690900000000, -0.0000390700000000 ] - [ 0.0000440200000000, -0.0000171000000000, 0.0000123700000000 ] - [ 0.0004407100000000, -0.1629245100000000, 0.0012903400000000 ] - [ 0.0000064000000000, -0.0007370700000000, 0.0000129400000000 ] - [ 0.0000073300000000, -0.0009566000000000, 0.0000056100000000 ] - [ 0.0000092600000000, -0.0000497000000000, 0.0000124700000000 ] - [ 0.0169840100000000, 0.0184503300000000, 0.0060093600000000 ] - [ -0.0011372000000000, 0.0001458600000000, -0.0003070000000000 ] - [ 0.0004239000000000, 0.0008796100000000, -0.0017943200000000 ] - [ -0.0000228600000000, 0.0000094600000000, -0.0000730700000000 ] - [ -0.0167326300000000, 0.0182243000000000, -0.0058901800000000 ] - [ 0.0011065400000000, 0.0001400400000000, 0.0003204600000000 ] - [ -0.0004507600000000, 0.0008683400000000, 0.0017947000000000 ] - [ -0.0000052100000000, -0.0000061500000000, 0.0000681900000000 ] - [ 0.0116171800000000, 0.0152341400000000, -0.0111459500000000 ] - [ -0.0014647800000000, 0.0001418400000000, -0.0000773100000000 ] - [ -0.0002422100000000, 0.0003415900000000, 0.0009956700000000 ] - [ -0.0000767600000000, -0.0000502800000000, -0.0000289100000000 ] - [ -0.0118521800000000, 0.0154129000000000, 0.0113394800000000 ] - [ 0.0014439200000000, 0.0001461800000000, 0.0000799100000000 ] - [ 0.0002194700000000, 0.0003570700000000, -0.0010027600000000 ] - [ 0.0000362200000000, -0.0000397800000000, 0.0000380600000000 ] - [ 0.0000289700000000, -0.0030908700000000, -0.0000086200000000 ] - [ -0.0000198200000000, -0.0030922600000000, -0.0000263000000000 ] - [ 0.0000086200000000, -0.0021603600000000, -0.0000186800000000 ] - [ 0.0000110000000000, -0.0021524200000000, -0.0000092800000000 ] - [ -0.0000015900000000, 0.0029757900000000, 0.0000270700000000 ] - [ -0.0000172500000000, 0.0026689400000000, 0.0000190900000000 ] - [ -0.0000097900000000, 0.0029759200000000, 0.0000043200000000 ] - [ -0.0000106900000000, 0.0026785300000000, 0.0000069300000000 ] - [ 0.0004865300000000, -0.0005369000000000, -0.0017079500000000 ] - [ -0.0000541400000000, 0.0000752000000000, -0.0000930600000000 ] - [ -0.0088992400000000, 0.0036351600000000, 0.0147358500000000 ] - [ 0.0014216300000000, -0.0002184100000000, 0.0001111900000000 ] - [ -0.0004691400000000, -0.0005780900000000, 0.0017027100000000 ] - [ 0.0000985300000000, 0.0000566200000000, 0.0000817600000000 ] - [ 0.0090143900000000, 0.0035915300000000, -0.0148667200000000 ] - [ -0.0014061900000000, -0.0002361600000000, -0.0001089300000000 ] - [ 0.0006923500000000, -0.0017249000000000, 0.0003321800000000 ] - [ 0.0001190900000000, -0.0000419300000000, 0.0000612000000000 ] - [ -0.0105325200000000, 0.0020167700000000, -0.0093566400000000 ] - [ 0.0002411400000000, -0.0012608900000000, 0.0008080400000000 ] - [ -0.0006544400000000, -0.0016827900000000, -0.0003449200000000 ] - [ -0.0000992100000000, -0.0000212600000000, -0.0000707600000000 ] - [ 0.0104774400000000, 0.0020446600000000, 0.0092912900000000 ] - [ -0.0002290100000000, -0.0012105800000000, -0.0008055100000000 ] - [ -0.0000103700000000, 0.0008046000000000, -0.0000064300000000 ] - [ -0.0000105200000000, 0.0000189800000000, -0.0000105100000000 ] - [ -0.0000037400000000, 0.0056472000000000, -0.0000062300000000 ] - [ -0.0000082900000000, 0.0003190300000000, -0.0000130400000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0000844000000000, 0.0000000000000000, 0.0061970400000000 ] - [ -0.0004179000000000, 0.0000000000000000, 0.0040934200000000 ] - [ 0.0007965700000000, 0.0000000000000000, -0.0038790100000000 ] - [ 0.0002074700000000, 0.0000000000000000, -0.0028111900000000 ] - [ -0.0021668900000000, 0.0000000000000000, 0.0000100300000000 ] - [ 0.0010024300000000, 0.0000000000000000, 0.0006267900000000 ] - [ -0.0027316700000000, 0.0000000000000000, -0.0032511700000000 ] - [ 0.0002688100000000, 0.0000000000000000, -0.0009287600000000 ] - [ -0.0098029200000000, 0.0000000000000000, 0.0482947800000000 ] - [ 0.0002435300000000, 0.0000000000000000, 0.0006607400000000 ] - [ -0.0053316700000000, 0.0000000000000000, -0.0176528300000000 ] - [ 0.0011998100000000, 0.0000000000000000, -0.0014461000000000 ] - [ -0.0017349900000000, 0.0000000000000000, -0.0048419500000000 ] - [ 0.0027392100000000, 0.0000000000000000, -0.0044923900000000 ] - [ -0.0060989200000000, 0.0000000000000000, 0.0131969900000000 ] - [ -0.0027699100000000, 0.0000000000000000, 0.0069300900000000 ] - [ 0.0001318200000000, -0.0071368400000000, 0.0184898100000000 ] - [ 0.0011069100000000, 0.0007002600000000, 0.0022494000000000 ] - [ -0.0013086200000000, -0.0013921200000000, -0.0059452800000000 ] - [ 0.0004742100000000, -0.0003290900000000, -0.0017235300000000 ] - [ 0.0036466500000000, -0.0019047000000000, 0.0007991400000000 ] - [ -0.0032780100000000, -0.0015540100000000, 0.0007777700000000 ] - [ -0.0019325300000000, 0.0006697000000000, -0.0038055700000000 ] - [ 0.0052558400000000, 0.0008166200000000, -0.0038981900000000 ] - [ 0.0036466500000000, 0.0019047000000000, 0.0007991400000000 ] - [ -0.0032780100000000, 0.0015540100000000, 0.0007777700000000 ] - [ -0.0019325300000000, -0.0006697000000000, -0.0038055700000000 ] - [ 0.0052558400000000, -0.0008166200000000, -0.0038981900000000 ] - [ 0.0001318200000000, 0.0071368400000000, 0.0184898100000000 ] - [ 0.0011069100000000, -0.0007002600000000, 0.0022494000000000 ] - [ -0.0013086200000000, 0.0013921200000000, -0.0059452800000000 ] - [ 0.0004742100000000, 0.0003290900000000, -0.0017235300000000 ] - [ 0.0257285400000000, 0.0000000000000000, -0.1183427400000000 ] - [ -0.0002522700000000, 0.0000000000000000, -0.0017098800000000 ] - [ -0.0001137500000000, 0.0000000000000000, 0.0057453100000000 ] - [ -0.0007803500000000, 0.0000000000000000, 0.0015002000000000 ] - [ 0.0028756400000000, 0.0035333900000000, -0.0049168400000000 ] - [ -0.0008969300000000, 0.0000940200000000, -0.0018731500000000 ] - [ 0.0004131100000000, -0.0002239300000000, 0.0044827000000000 ] - [ -0.0003607800000000, -0.0000016400000000, 0.0016058800000000 ] - [ 0.0028756400000000, -0.0035333900000000, -0.0049168400000000 ] - [ -0.0008969300000000, -0.0000940200000000, -0.0018731500000000 ] - [ 0.0004131100000000, 0.0002239300000000, 0.0044827000000000 ] - [ -0.0003607800000000, 0.0000016400000000, 0.0016058800000000 ] - [ -0.0035571900000000, -0.0073826800000000, -0.0023358700000000 ] - [ 0.0002406400000000, -0.0000705200000000, -0.0011095900000000 ] - [ 0.0007385000000000, 0.0003704200000000, 0.0032249200000000 ] - [ -0.0007899600000000, 0.0001831100000000, 0.0013410000000000 ] - [ -0.0035571900000000, 0.0073826800000000, -0.0023358700000000 ] - [ 0.0002406400000000, 0.0000705200000000, -0.0011095900000000 ] - [ 0.0007385000000000, -0.0003704200000000, 0.0032249200000000 ] - [ -0.0007899600000000, -0.0001831100000000, 0.0013410000000000 ] - [ -0.0076482900000000, 0.0000000000000000, -0.0023177200000000 ] - [ 0.0050193000000000, 0.0000000000000000, -0.0022996900000000 ] - [ 0.0016455000000000, 0.0000000000000000, 0.0026220700000000 ] - [ -0.0012120300000000, 0.0000000000000000, 0.0026205900000000 ] - [ 0.0013443100000000, 0.0000000000000000, 0.0001353700000000 ] - [ -0.0014455300000000, 0.0000000000000000, 0.0003368900000000 ] - [ -0.0016578100000000, 0.0000000000000000, 0.0001606200000000 ] - [ 0.0008185100000000, 0.0000000000000000, 0.0003484800000000 ] - [ 0.0045011900000000, -0.0036013000000000, 0.0038074700000000 ] - [ -0.0013115100000000, -0.0002720000000000, 0.0006496900000000 ] - [ -0.0100029500000000, 0.0115634700000000, 0.0138432300000000 ] - [ 0.0010292000000000, -0.0000575300000000, -0.0002701900000000 ] - [ 0.0045011900000000, 0.0036013000000000, 0.0038074700000000 ] - [ -0.0013115100000000, 0.0002720000000000, 0.0006496900000000 ] - [ -0.0100029500000000, -0.0115634700000000, 0.0138432300000000 ] - [ 0.0010292000000000, 0.0000575300000000, -0.0002701900000000 ] - [ -0.0040321100000000, 0.0048391900000000, 0.0048298000000000 ] - [ 0.0007382800000000, 0.0001456200000000, 0.0009365700000000 ] - [ 0.0097861200000000, -0.0056517900000000, 0.0044503700000000 ] - [ -0.0021876000000000, -0.0017538900000000, 0.0001222700000000 ] - [ -0.0040321100000000, -0.0048391900000000, 0.0048298000000000 ] - [ 0.0007382800000000, -0.0001456200000000, 0.0009365700000000 ] - [ 0.0097861200000000, 0.0056517900000000, 0.0044503700000000 ] - [ -0.0021876000000000, 0.0017538900000000, 0.0001222700000000 ] - [ 0.0001363100000000, 0.0000000000000000, 0.0022045200000000 ] - [ -0.0004456800000000, 0.0000000000000000, 0.0009139800000000 ] - [ 0.0009345100000000, 0.0000000000000000, -0.0030874200000000 ] - [ -0.0001185100000000, 0.0000000000000000, -0.0010006900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0001056900000000, 0.0000000000000000, -0.0061569500000000 ] - [ 0.0004460600000000, 0.0000000000000000, -0.0040835900000000 ] - [ -0.0007833100000000, 0.0000000000000000, 0.0038883400000000 ] - [ -0.0002220000000000, 0.0000000000000000, 0.0028381400000000 ] - [ 0.0021498800000000, 0.0000000000000000, 0.0000284300000000 ] - [ -0.0009939300000000, 0.0000000000000000, -0.0006411700000000 ] - [ 0.0027303400000000, 0.0000000000000000, 0.0031937600000000 ] - [ -0.0002678000000000, 0.0000000000000000, 0.0008820600000000 ] - [ 0.0089487600000000, 0.0000000000000000, -0.0452375600000000 ] - [ -0.0002244100000000, 0.0000000000000000, -0.0006137100000000 ] - [ 0.0053483900000000, 0.0000000000000000, 0.0177572000000000 ] - [ -0.0011878800000000, 0.0000000000000000, 0.0014533800000000 ] - [ 0.0016949900000000, 0.0000000000000000, 0.0047881400000000 ] - [ -0.0026873000000000, 0.0000000000000000, 0.0044293300000000 ] - [ 0.0062862900000000, 0.0000000000000000, -0.0132124100000000 ] - [ 0.0027124800000000, 0.0000000000000000, -0.0069403000000000 ] - [ -0.0001774300000000, 0.0074735400000000, -0.0183548800000000 ] - [ -0.0010915500000000, -0.0007020600000000, -0.0022406100000000 ] - [ 0.0012943500000000, 0.0013533000000000, 0.0058961000000000 ] - [ -0.0004681500000000, 0.0003252300000000, 0.0017172200000000 ] - [ -0.0036291400000000, 0.0018723300000000, -0.0007553800000000 ] - [ 0.0032601800000000, 0.0015359900000000, -0.0007147500000000 ] - [ 0.0019258400000000, -0.0006667200000000, 0.0037700400000000 ] - [ -0.0052617500000000, -0.0008075400000000, 0.0038701000000000 ] - [ -0.0036291400000000, -0.0018723300000000, -0.0007553800000000 ] - [ 0.0032601800000000, -0.0015359900000000, -0.0007147500000000 ] - [ 0.0019258400000000, 0.0006667200000000, 0.0037700400000000 ] - [ -0.0052617500000000, 0.0008075400000000, 0.0038701000000000 ] - [ -0.0001774300000000, -0.0074735400000000, -0.0183548800000000 ] - [ -0.0010915500000000, 0.0007020600000000, -0.0022406100000000 ] - [ 0.0012943500000000, -0.0013533000000000, 0.0058961000000000 ] - [ -0.0004681500000000, -0.0003252300000000, 0.0017172200000000 ] - [ -0.0248782700000000, 0.0000000000000000, 0.1151827900000000 ] - [ 0.0002554200000000, 0.0000000000000000, 0.0017062000000000 ] - [ 0.0001433200000000, 0.0000000000000000, -0.0057185500000000 ] - [ 0.0007765900000000, 0.0000000000000000, -0.0014813100000000 ] - [ -0.0029576000000000, -0.0035920900000000, 0.0048531900000000 ] - [ 0.0008548800000000, -0.0000893700000000, 0.0018653700000000 ] - [ -0.0004391300000000, 0.0002320200000000, -0.0044626300000000 ] - [ 0.0003142200000000, 0.0000050900000000, -0.0015886700000000 ] - [ -0.0029576000000000, 0.0035920900000000, 0.0048531900000000 ] - [ 0.0008548800000000, 0.0000893700000000, 0.0018653700000000 ] - [ -0.0004391300000000, -0.0002320200000000, -0.0044626300000000 ] - [ 0.0003142200000000, -0.0000050900000000, -0.0015886700000000 ] - [ 0.0035269600000000, 0.0073518800000000, 0.0022432600000000 ] - [ -0.0002878800000000, 0.0000677700000000, 0.0010928100000000 ] - [ -0.0007788100000000, -0.0003763400000000, -0.0032032200000000 ] - [ 0.0007540400000000, -0.0001840200000000, -0.0013365500000000 ] - [ 0.0035269600000000, -0.0073518800000000, 0.0022432600000000 ] - [ -0.0002878800000000, -0.0000677700000000, 0.0010928100000000 ] - [ -0.0007788100000000, 0.0003763400000000, -0.0032032200000000 ] - [ 0.0007540400000000, 0.0001840200000000, -0.0013365500000000 ] - [ 0.0075856600000000, 0.0000000000000000, 0.0022361400000000 ] - [ -0.0049965900000000, 0.0000000000000000, 0.0022519300000000 ] - [ -0.0016422700000000, 0.0000000000000000, -0.0026066300000000 ] - [ 0.0012251500000000, 0.0000000000000000, -0.0026081500000000 ] - [ -0.0013504400000000, 0.0000000000000000, -0.0001634500000000 ] - [ 0.0014343300000000, 0.0000000000000000, -0.0003474400000000 ] - [ 0.0016636200000000, 0.0000000000000000, -0.0001350900000000 ] - [ -0.0008234600000000, 0.0000000000000000, -0.0003314400000000 ] - [ -0.0043896600000000, 0.0035389600000000, -0.0037895800000000 ] - [ 0.0013299000000000, 0.0002705700000000, -0.0006482200000000 ] - [ 0.0101384400000000, -0.0117142800000000, -0.0139153900000000 ] - [ -0.0009976100000000, 0.0000579500000000, 0.0002823200000000 ] - [ -0.0043896600000000, -0.0035389600000000, -0.0037895800000000 ] - [ 0.0013299000000000, -0.0002705700000000, -0.0006482200000000 ] - [ 0.0101384400000000, 0.0117142800000000, -0.0139153900000000 ] - [ -0.0009976100000000, -0.0000579500000000, 0.0002823200000000 ] - [ 0.0039910000000000, -0.0047534200000000, -0.0047800700000000 ] - [ -0.0006934300000000, -0.0001445100000000, -0.0009453000000000 ] - [ -0.0097625900000000, 0.0056773500000000, -0.0044063400000000 ] - [ 0.0021970000000000, 0.0017165100000000, -0.0001020000000000 ] - [ 0.0039910000000000, 0.0047534200000000, -0.0047800700000000 ] - [ -0.0006934300000000, 0.0001445100000000, -0.0009453000000000 ] - [ -0.0097625900000000, -0.0056773500000000, -0.0044063400000000 ] - [ 0.0021970000000000, -0.0017165100000000, -0.0001020000000000 ] - [ -0.0001410000000000, 0.0000000000000000, -0.0022136100000000 ] - [ 0.0004369800000000, 0.0000000000000000, -0.0009217100000000 ] - [ -0.0009364800000000, 0.0000000000000000, 0.0030876500000000 ] - [ 0.0000984300000000, 0.0000000000000000, 0.0009959800000000 ]- atom: 37 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0082210300000000, 0.0015115000000000, -0.0013752800000000 ] - [ 0.0244360100000000, 0.0120249100000000, -0.0065644800000000 ] - [ -0.0022825500000000, 0.0002159800000000, 0.0008223100000000 ] - [ 0.0013078900000000, 0.0004908200000000, -0.0027421100000000 ] - [ 0.0124420400000000, 0.0030523400000000, 0.0057704600000000 ] - [ -0.0070086800000000, -0.0028593300000000, -0.0031023700000000 ] - [ 0.0034389200000000, 0.0008962900000000, -0.0040403900000000 ] - [ -0.0026943800000000, -0.0001182300000000, 0.0016210100000000 ] - [ 0.0003057300000000, -0.0041149400000000, 0.0057663600000000 ] - [ -0.0044001100000000, 0.0020493500000000, -0.0027715200000000 ] - [ -0.0004245400000000, -0.0012317500000000, -0.0024631000000000 ] - [ -0.0018193500000000, 0.0005463500000000, 0.0020261900000000 ] - [ 0.0031907800000000, -0.0004672200000000, -0.0011768800000000 ] - [ -0.0025770000000000, -0.0001650700000000, 0.0001284600000000 ] - [ 0.0117826600000000, 0.0043713400000000, 0.0032521700000000 ] - [ -0.0050099100000000, -0.0003097000000000, -0.0002347800000000 ] - [ 0.0201562100000000, 0.0010305400000000, 0.0038092900000000 ] - [ -0.0070973800000000, 0.0019555100000000, 0.0042799500000000 ] - [ 0.0009181700000000, -0.0008320300000000, 0.0005600500000000 ] - [ -0.0015796200000000, 0.0001347100000000, -0.0006220900000000 ] - [ -0.0086131200000000, -0.0018792300000000, 0.0038685600000000 ] - [ 0.0229789800000000, -0.0017749200000000, 0.0103724700000000 ] - [ -0.0026033900000000, -0.0001091400000000, -0.0008212600000000 ] - [ 0.0055956700000000, 0.0011608400000000, 0.0018701900000000 ] - [ -0.0034180900000000, 0.0001882600000000, 0.0008944700000000 ] - [ 0.0038594200000000, 0.0001471800000000, -0.0006176000000000 ] - [ -0.0024040100000000, 0.0000989400000000, -0.0009154000000000 ] - [ 0.0028851600000000, -0.0009110100000000, 0.0015962400000000 ] - [ 0.0032673100000000, 0.0001380900000000, -0.0006121100000000 ] - [ -0.0038537300000000, -0.0012308700000000, 0.0003318600000000 ] - [ 0.0013682800000000, 0.0008992900000000, 0.0002916400000000 ] - [ -0.0016181500000000, -0.0001043500000000, -0.0005285700000000 ] - [ 0.0015760600000000, 0.0167962400000000, 0.0029152200000000 ] - [ 0.0026474500000000, -0.0011345300000000, -0.0008746400000000 ] - [ -0.0008835300000000, 0.0004434900000000, 0.0004159800000000 ] - [ 0.0010620400000000, 0.0000014700000000, -0.0003387900000000 ] - [ -0.1265248400000000, -0.0243804600000000, -0.0313135100000000 ] - [ 0.0074978300000000, 0.0003839700000000, 0.0008370700000000 ] - [ -0.0024473800000000, -0.0004992200000000, 0.0004320100000000 ] - [ 0.0015660700000000, 0.0000794800000000, 0.0001222400000000 ] - [ -0.0087865000000000, 0.0003618500000000, -0.0000215900000000 ] - [ 0.0035015800000000, -0.0001595900000000, 0.0000803500000000 ] - [ -0.0019600600000000, 0.0000973200000000, 0.0001052200000000 ] - [ 0.0014782700000000, -0.0000755300000000, 0.0000896900000000 ] - [ 0.0023392400000000, -0.0009687800000000, -0.0007075600000000 ] - [ 0.0023291800000000, 0.0013925700000000, 0.0010897500000000 ] - [ 0.0002520000000000, -0.0002025100000000, 0.0002129000000000 ] - [ 0.0002439100000000, 0.0001293400000000, -0.0001266300000000 ] - [ 0.0228920400000000, 0.0003683300000000, -0.0080451000000000 ] - [ 0.0232680800000000, 0.0010708100000000, 0.0026762800000000 ] - [ 0.0003994100000000, 0.0001175300000000, 0.0000789900000000 ] - [ 0.0003932100000000, -0.0000836900000000, -0.0004328800000000 ] - [ 0.0021558500000000, 0.0014457800000000, -0.0002617200000000 ] - [ 0.0002911700000000, -0.0117444000000000, 0.0035442000000000 ] - [ 0.0012676000000000, 0.0000484200000000, 0.0007687800000000 ] - [ -0.0018389900000000, 0.0002214500000000, -0.0007664000000000 ] - [ -0.0030577200000000, 0.0089412900000000, 0.0100463600000000 ] - [ 0.0035859500000000, -0.0014024800000000, -0.0010019700000000 ] - [ -0.0038244800000000, -0.0004765000000000, -0.0044560100000000 ] - [ 0.0022227400000000, 0.0000831000000000, 0.0013153800000000 ] - [ -0.0038224600000000, -0.0002337900000000, -0.0000033700000000 ] - [ 0.0023765600000000, -0.0000282600000000, 0.0003363000000000 ] - [ -0.0038266400000000, -0.0003280100000000, 0.0009555200000000 ] - [ 0.0023781000000000, 0.0000951400000000, -0.0004695600000000 ] - [ -0.0052332900000000, 0.0012242900000000, -0.0043121200000000 ] - [ 0.0026633000000000, -0.0000449300000000, 0.0007100000000000 ] - [ -0.0052476500000000, 0.0028917300000000, 0.0087962200000000 ] - [ 0.0026632500000000, -0.0001226000000000, -0.0004771300000000 ] - [ 0.0007923100000000, 0.0006220100000000, -0.0021322600000000 ] - [ -0.0003717600000000, -0.0005068100000000, 0.0021654700000000 ] - [ 0.0030419000000000, 0.0009373500000000, 0.0020723900000000 ] - [ 0.0028004500000000, -0.0032881000000000, -0.0070067100000000 ] - [ 0.0007058000000000, -0.0000989100000000, -0.0008518500000000 ] - [ 0.0004147100000000, 0.0003795200000000, 0.0021622200000000 ] - [ 0.0028107900000000, -0.0011907200000000, 0.0015542400000000 ] - [ 0.0009253300000000, 0.0034507900000000, -0.0027891700000000 ] - [ 0.0002237500000000, 0.0006676500000000, -0.0040029000000000 ] - [ 0.0006807500000000, 0.0001011700000000, 0.0007174700000000 ] - [ 0.0069011500000000, -0.0104374700000000, 0.0097099400000000 ] - [ 0.0051693000000000, 0.0002508100000000, -0.0021920600000000 ]- atom: 37 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0082336700000000, -0.0015271700000000, 0.0014268500000000 ] - [ -0.0238061100000000, -0.0112616800000000, 0.0060679500000000 ] - [ 0.0022729600000000, -0.0002160600000000, -0.0008024000000000 ] - [ -0.0012947100000000, -0.0004891200000000, 0.0028029700000000 ] - [ -0.0127245600000000, -0.0028175400000000, -0.0056110200000000 ] - [ 0.0070117900000000, 0.0028348100000000, 0.0030507900000000 ] - [ -0.0034540800000000, -0.0008831200000000, 0.0040310600000000 ] - [ 0.0026949500000000, 0.0001186300000000, -0.0016383400000000 ] - [ -0.0003453000000000, 0.0041271000000000, -0.0057710400000000 ] - [ 0.0044323200000000, -0.0020307300000000, 0.0027851200000000 ] - [ 0.0004079500000000, 0.0012205200000000, 0.0024952800000000 ] - [ 0.0018246100000000, -0.0005434900000000, -0.0019864200000000 ] - [ -0.0031749200000000, 0.0004548300000000, 0.0011699600000000 ] - [ 0.0025781800000000, 0.0001654300000000, -0.0001604900000000 ] - [ -0.0116914400000000, -0.0044735700000000, -0.0033536000000000 ] - [ 0.0050084800000000, 0.0003140400000000, 0.0002172500000000 ] - [ -0.0220896900000000, -0.0015260800000000, -0.0051772400000000 ] - [ 0.0070873200000000, -0.0019433000000000, -0.0042455700000000 ] - [ -0.0009544700000000, 0.0008516900000000, -0.0005317300000000 ] - [ 0.0015924700000000, -0.0001325600000000, 0.0006231700000000 ] - [ 0.0086468500000000, 0.0019036200000000, -0.0039096700000000 ] - [ -0.0224092600000000, 0.0014839600000000, -0.0092514000000000 ] - [ 0.0025989700000000, 0.0001122700000000, 0.0008247700000000 ] - [ -0.0055706900000000, -0.0011562600000000, -0.0018717500000000 ] - [ 0.0034151800000000, -0.0001942800000000, -0.0009002000000000 ] - [ -0.0038517100000000, -0.0001353500000000, 0.0006129000000000 ] - [ 0.0024015100000000, -0.0001025400000000, 0.0009206600000000 ] - [ -0.0028810200000000, 0.0009061700000000, -0.0015838200000000 ] - [ -0.0032884100000000, -0.0001611500000000, 0.0006001400000000 ] - [ 0.0038552200000000, 0.0012267600000000, -0.0003321300000000 ] - [ -0.0013778400000000, -0.0009082500000000, -0.0002929300000000 ] - [ 0.0016296600000000, 0.0001043700000000, 0.0005301400000000 ] - [ -0.0015417000000000, -0.0169226700000000, -0.0029205400000000 ] - [ -0.0026436000000000, 0.0011143300000000, 0.0008781300000000 ] - [ 0.0009040700000000, -0.0004342500000000, -0.0004249800000000 ] - [ -0.0010583500000000, 0.0000000700000000, 0.0003418600000000 ] - [ 0.1274844600000000, 0.0242259700000000, 0.0320178100000000 ] - [ -0.0075410600000000, -0.0003835900000000, -0.0008423100000000 ] - [ 0.0024123300000000, 0.0004958500000000, -0.0004356700000000 ] - [ -0.0016031900000000, -0.0000754600000000, -0.0001182700000000 ] - [ 0.0087607900000000, -0.0004184700000000, 0.0000557200000000 ] - [ -0.0035462500000000, 0.0001621800000000, -0.0000798000000000 ] - [ 0.0019269400000000, -0.0000975500000000, -0.0001063600000000 ] - [ -0.0015116700000000, 0.0000732900000000, -0.0000831100000000 ] - [ -0.0023731000000000, 0.0009727500000000, 0.0007124300000000 ] - [ -0.0023804600000000, -0.0013773600000000, -0.0010858800000000 ] - [ -0.0002844400000000, 0.0002058700000000, -0.0002205400000000 ] - [ -0.0002891400000000, -0.0001324200000000, 0.0001187500000000 ] - [ -0.0233192800000000, -0.0003586600000000, 0.0081967300000000 ] - [ -0.0229394900000000, -0.0010566400000000, -0.0026154000000000 ] - [ -0.0004279600000000, -0.0001164100000000, -0.0000792500000000 ] - [ -0.0004377100000000, 0.0000884700000000, 0.0004220100000000 ] - [ -0.0021447600000000, -0.0014624400000000, 0.0002622700000000 ] - [ -0.0003385300000000, 0.0117295200000000, -0.0035499200000000 ] - [ -0.0012538500000000, -0.0000536400000000, -0.0007746400000000 ] - [ 0.0018392700000000, -0.0002217200000000, 0.0007536700000000 ] - [ 0.0029755500000000, -0.0089773200000000, -0.0100900000000000 ] - [ -0.0036018400000000, 0.0014185800000000, 0.0010252500000000 ] - [ 0.0038011800000000, 0.0004659900000000, 0.0044363100000000 ] - [ -0.0022362700000000, -0.0000795900000000, -0.0013203200000000 ] - [ 0.0038783500000000, 0.0002453100000000, 0.0000099500000000 ] - [ -0.0023463500000000, 0.0000385300000000, -0.0003270600000000 ] - [ 0.0038726900000000, 0.0003405100000000, -0.0009553000000000 ] - [ -0.0023452600000000, -0.0000933100000000, 0.0004761700000000 ] - [ 0.0053648000000000, -0.0012001300000000, 0.0042141700000000 ] - [ -0.0026273100000000, 0.0000367500000000, -0.0006990000000000 ] - [ 0.0053549900000000, -0.0028885000000000, -0.0087638400000000 ] - [ -0.0026294400000000, 0.0001184000000000, 0.0004758300000000 ] - [ -0.0007415100000000, -0.0006322400000000, 0.0021462500000000 ] - [ 0.0003764400000000, 0.0005060400000000, -0.0021891600000000 ] - [ -0.0029782900000000, -0.0009432300000000, -0.0020731400000000 ] - [ -0.0027527900000000, 0.0032568300000000, 0.0069437300000000 ] - [ -0.0006610100000000, 0.0001034800000000, 0.0008536900000000 ] - [ -0.0003990300000000, -0.0003843300000000, -0.0021787600000000 ] - [ -0.0027774100000000, 0.0012046700000000, -0.0015650800000000 ] - [ -0.0008986500000000, -0.0033925900000000, 0.0027764800000000 ] - [ -0.0002309200000000, -0.0006763600000000, 0.0040117000000000 ] - [ -0.0007040400000000, -0.0001019600000000, -0.0007169700000000 ] - [ -0.0069738500000000, 0.0105802800000000, -0.0098401700000000 ] - [ -0.0051912300000000, -0.0002248000000000, 0.0021873000000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010904900000000, 0.0003688700000000, -0.0005853000000000 ] - [ 0.0107866100000000, 0.0251687700000000, -0.0071233900000000 ] - [ 0.0008035700000000, 0.0000909700000000, -0.0001734400000000 ] - [ -0.0009399000000000, 0.0005491600000000, -0.0020567800000000 ] - [ 0.0032167500000000, 0.0091632400000000, -0.0037592500000000 ] - [ -0.0008859400000000, 0.0002683500000000, -0.0005542800000000 ] - [ -0.0002500500000000, 0.0007045500000000, 0.0011864100000000 ] - [ -0.0003279600000000, 0.0000143400000000, 0.0012625500000000 ] - [ -0.0040839800000000, -0.0033463100000000, 0.0045555900000000 ] - [ 0.0030346300000000, 0.0001146700000000, 0.0010293600000000 ] - [ -0.0015219000000000, -0.0006931400000000, -0.0017940500000000 ] - [ 0.0005713700000000, -0.0002168700000000, -0.0003842300000000 ] - [ 0.0003762100000000, -0.0009363400000000, 0.0010936700000000 ] - [ -0.0001415500000000, -0.0001392500000000, 0.0000966600000000 ] - [ 0.0081731600000000, -0.0107524700000000, -0.0091323600000000 ] - [ -0.0010297800000000, -0.0000298200000000, -0.0000510500000000 ] - [ 0.0019676600000000, 0.0125889000000000, 0.0009353000000000 ] - [ 0.0007872000000000, 0.0021825000000000, 0.0002841300000000 ] - [ -0.0012995400000000, 0.0023077000000000, 0.0013019600000000 ] - [ 0.0001220300000000, 0.0003593200000000, 0.0002964400000000 ] - [ -0.0002484300000000, 0.0002791100000000, -0.0002360000000000 ] - [ -0.0016242400000000, 0.0142368900000000, -0.0043417900000000 ] - [ -0.0001538800000000, 0.0004749200000000, -0.0002613200000000 ] - [ 0.0012882800000000, 0.0022634400000000, -0.0013975400000000 ] - [ 0.0003935700000000, -0.0005015100000000, -0.0004653500000000 ] - [ -0.0027781500000000, -0.0090414600000000, -0.0008403600000000 ] - [ -0.0001613800000000, -0.0005150100000000, -0.0003763200000000 ] - [ 0.0003426000000000, -0.0019455600000000, -0.0003713600000000 ] - [ 0.0022738400000000, -0.0090202100000000, 0.0006958100000000 ] - [ -0.0002938300000000, -0.0022097900000000, 0.0005355500000000 ] - [ 0.0002758500000000, -0.0016221800000000, -0.0005590900000000 ] - [ 0.0001537700000000, -0.0003501600000000, 0.0002275500000000 ] - [ 0.0096452100000000, 0.0182584200000000, 0.0035314100000000 ] - [ -0.0005003700000000, 0.0001430500000000, 0.0000954800000000 ] - [ 0.0001232200000000, 0.0008808800000000, -0.0002317800000000 ] - [ -0.0000431000000000, -0.0000056700000000, -0.0000022400000000 ] - [ -0.0246455100000000, -0.0874087300000000, 0.0164517700000000 ] - [ 0.0003719800000000, -0.0004882400000000, 0.0003697200000000 ] - [ -0.0005190000000000, -0.0012743900000000, -0.0000134700000000 ] - [ 0.0000656200000000, -0.0002649600000000, -0.0000635300000000 ] - [ -0.0004058400000000, 0.0163550400000000, -0.0004101800000000 ] - [ 0.0001463000000000, 0.0004431900000000, 0.0001930900000000 ] - [ -0.0001122500000000, 0.0008197000000000, 0.0002598500000000 ] - [ 0.0000541900000000, 0.0002609600000000, -0.0000553400000000 ] - [ -0.0014083800000000, 0.0031633300000000, -0.0016543800000000 ] - [ 0.0009597400000000, 0.0031701900000000, 0.0017664700000000 ] - [ -0.0001446400000000, 0.0006716800000000, 0.0003590400000000 ] - [ 0.0001882200000000, 0.0006730400000000, -0.0000229000000000 ] - [ 0.0010934800000000, -0.0038197200000000, -0.0012614200000000 ] - [ 0.0003171700000000, -0.0038314100000000, 0.0007506200000000 ] - [ -0.0001028800000000, -0.0007383500000000, 0.0005077000000000 ] - [ 0.0000981100000000, -0.0007364400000000, 0.0002168100000000 ] - [ 0.0005237400000000, 0.0001450900000000, -0.0000694600000000 ] - [ -0.0081022400000000, 0.0152730100000000, -0.0073145900000000 ] - [ 0.0003017700000000, -0.0000377200000000, 0.0001799100000000 ] - [ -0.0004605300000000, 0.0003490800000000, 0.0003684400000000 ] - [ 0.0047778000000000, 0.0035984400000000, 0.0116831900000000 ] - [ 0.0000107300000000, -0.0002282000000000, -0.0000572600000000 ] - [ -0.0012205300000000, -0.0005625800000000, -0.0035813800000000 ] - [ 0.0000061800000000, 0.0000564000000000, -0.0002686400000000 ] - [ 0.0003492400000000, 0.0025252900000000, 0.0003381200000000 ] - [ -0.0000774300000000, 0.0004065600000000, -0.0000448400000000 ] - [ 0.0002488200000000, 0.0025234800000000, 0.0013459600000000 ] - [ 0.0000503300000000, 0.0004105500000000, -0.0000580400000000 ] - [ 0.0029180100000000, -0.0016857600000000, -0.0080912500000000 ] - [ -0.0001004500000000, -0.0004974600000000, -0.0001155400000000 ] - [ 0.0012273500000000, -0.0016879700000000, 0.0065116400000000 ] - [ -0.0000207100000000, -0.0004995900000000, -0.0000410600000000 ] - [ 0.0006491900000000, -0.0004636600000000, -0.0001927100000000 ] - [ -0.0004950800000000, -0.0011235800000000, -0.0005829700000000 ] - [ 0.0009592000000000, -0.0008898500000000, 0.0004230300000000 ] - [ -0.0032570300000000, -0.0022128200000000, 0.0022460900000000 ] - [ 0.0001160700000000, 0.0006040500000000, -0.0001153200000000 ] - [ -0.0003643000000000, 0.0016881000000000, -0.0010237400000000 ] - [ 0.0012097700000000, 0.0014529000000000, 0.0008880100000000 ] - [ -0.0033736300000000, 0.0057349200000000, 0.0002231700000000 ] - [ -0.0008932000000000, -0.0017126100000000, 0.0048089500000000 ] - [ 0.0003414700000000, -0.0000272400000000, 0.0001411800000000 ] - [ -0.0063742600000000, 0.0020186400000000, -0.0056817300000000 ] - [ 0.0059513900000000, -0.0012446400000000, -0.0017435800000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011096400000000, -0.0003520700000000, 0.0005999500000000 ] - [ -0.0099837000000000, -0.0245079500000000, 0.0066263400000000 ] - [ -0.0008071800000000, -0.0000876000000000, 0.0002059400000000 ] - [ 0.0009460500000000, -0.0005426300000000, 0.0021029900000000 ] - [ -0.0034840400000000, -0.0088153000000000, 0.0039932900000000 ] - [ 0.0008836100000000, -0.0002497500000000, 0.0005256200000000 ] - [ 0.0002562700000000, -0.0006902400000000, -0.0012204700000000 ] - [ 0.0003164700000000, -0.0000094700000000, -0.0012739700000000 ] - [ 0.0041062800000000, 0.0033220400000000, -0.0045643400000000 ] - [ -0.0030428300000000, -0.0001345000000000, -0.0010091700000000 ] - [ 0.0015204300000000, 0.0006736800000000, 0.0018317800000000 ] - [ -0.0005761100000000, 0.0002057900000000, 0.0004217800000000 ] - [ -0.0003584300000000, 0.0009209600000000, -0.0011129000000000 ] - [ 0.0001372300000000, 0.0001349300000000, -0.0001207300000000 ] - [ -0.0081472400000000, 0.0103805000000000, 0.0090052200000000 ] - [ 0.0010292900000000, 0.0000202200000000, 0.0000200400000000 ] - [ -0.0020428000000000, -0.0125017000000000, -0.0010071100000000 ] - [ -0.0007844100000000, -0.0021752300000000, -0.0003103100000000 ] - [ 0.0012855200000000, -0.0022920400000000, -0.0012781300000000 ] - [ -0.0001214200000000, -0.0003586000000000, -0.0002902600000000 ] - [ 0.0002186800000000, -0.0002905700000000, 0.0002538300000000 ] - [ 0.0017125400000000, -0.0141149400000000, 0.0044008400000000 ] - [ 0.0001485500000000, -0.0004735400000000, 0.0002612600000000 ] - [ -0.0012665900000000, -0.0022537700000000, 0.0013934900000000 ] - [ -0.0003936100000000, 0.0005011400000000, 0.0004624400000000 ] - [ 0.0027670100000000, 0.0090574600000000, 0.0007913700000000 ] - [ 0.0001569600000000, 0.0005148000000000, 0.0003811200000000 ] - [ -0.0003365300000000, 0.0019434400000000, 0.0003981400000000 ] - [ -0.0022362000000000, 0.0090420400000000, -0.0006779400000000 ] - [ 0.0002671000000000, 0.0021983100000000, -0.0005472200000000 ] - [ -0.0002733300000000, 0.0016146600000000, 0.0005578400000000 ] - [ -0.0001578600000000, 0.0003493600000000, -0.0002236600000000 ] - [ -0.0098102400000000, -0.0184169600000000, -0.0035950000000000 ] - [ 0.0005144000000000, -0.0001388100000000, -0.0000873600000000 ] - [ -0.0001077600000000, -0.0008700400000000, 0.0002264300000000 ] - [ 0.0000545600000000, -0.0000013700000000, 0.0000033800000000 ] - [ 0.0239483800000000, 0.0866585300000000, -0.0161001000000000 ] - [ -0.0003967200000000, 0.0004924600000000, -0.0003530800000000 ] - [ 0.0004796100000000, 0.0012721800000000, 0.0000172400000000 ] - [ -0.0000965300000000, 0.0002700000000000, 0.0000687200000000 ] - [ 0.0003710800000000, -0.0161333800000000, 0.0004282200000000 ] - [ -0.0001780400000000, -0.0004487400000000, -0.0001842700000000 ] - [ 0.0000796800000000, -0.0008236900000000, -0.0002575900000000 ] - [ -0.0000931900000000, -0.0002659800000000, 0.0000516000000000 ] - [ 0.0013614500000000, -0.0031800800000000, 0.0016637500000000 ] - [ -0.0009830100000000, -0.0031736300000000, -0.0017613400000000 ] - [ 0.0001127200000000, -0.0006761200000000, -0.0003692600000000 ] - [ -0.0002218600000000, -0.0006756000000000, 0.0000055500000000 ] - [ -0.0010361100000000, 0.0038271000000000, 0.0012286200000000 ] - [ -0.0004128200000000, 0.0038149900000000, -0.0007448600000000 ] - [ 0.0000692200000000, 0.0007407600000000, -0.0005117200000000 ] - [ -0.0001359400000000, 0.0007394600000000, -0.0002232400000000 ] - [ -0.0005102900000000, -0.0001357500000000, 0.0000671100000000 ] - [ 0.0082350600000000, -0.0153689300000000, 0.0074206200000000 ] - [ -0.0002872900000000, 0.0000430100000000, -0.0001879600000000 ] - [ 0.0004659100000000, -0.0003439700000000, -0.0003804600000000 ] - [ -0.0047659900000000, -0.0036310700000000, -0.0115964900000000 ] - [ -0.0000192100000000, 0.0002198800000000, 0.0000577900000000 ] - [ 0.0011923300000000, 0.0005500100000000, 0.0035603800000000 ] - [ -0.0000134700000000, -0.0000635500000000, 0.0002760500000000 ] - [ -0.0003165400000000, -0.0025245600000000, -0.0003237100000000 ] - [ 0.0001128700000000, -0.0004065600000000, 0.0000550900000000 ] - [ -0.0002291100000000, -0.0025264500000000, -0.0013657500000000 ] - [ -0.0000129100000000, -0.0004029800000000, 0.0000666000000000 ] - [ -0.0028570500000000, 0.0017275300000000, 0.0080484700000000 ] - [ 0.0001392800000000, 0.0004958100000000, 0.0001171800000000 ] - [ -0.0011933000000000, 0.0017261600000000, -0.0064597100000000 ] - [ 0.0000596300000000, 0.0004917000000000, 0.0000445000000000 ] - [ -0.0006074200000000, 0.0004614000000000, 0.0001783700000000 ] - [ 0.0005218600000000, 0.0011231100000000, 0.0005723700000000 ] - [ -0.0009183900000000, 0.0008898500000000, -0.0004251100000000 ] - [ 0.0032879000000000, 0.0022329600000000, -0.0022487100000000 ] - [ -0.0000834800000000, -0.0005980100000000, 0.0001099100000000 ] - [ 0.0004010000000000, -0.0016923600000000, 0.0010270000000000 ] - [ -0.0011851400000000, -0.0014546900000000, -0.0008994900000000 ] - [ 0.0034730000000000, -0.0057668900000000, -0.0002563000000000 ] - [ 0.0008836400000000, 0.0016997700000000, -0.0047868400000000 ] - [ -0.0003527900000000, 0.0000318100000000, -0.0001499600000000 ] - [ 0.0063162600000000, -0.0020422800000000, 0.0056483000000000 ] - [ -0.0058853000000000, 0.0012245600000000, 0.0017279600000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0030039100000000, -0.0002404200000000, 0.0032849900000000 ] - [ -0.0064647600000000, -0.0085784400000000, 0.0152277300000000 ] - [ 0.0011971800000000, -0.0001003400000000, -0.0019098800000000 ] - [ -0.0017829100000000, 0.0001954800000000, -0.0074936500000000 ] - [ 0.0049962600000000, -0.0026755100000000, 0.0092924900000000 ] - [ -0.0020034900000000, -0.0012846400000000, 0.0007365900000000 ] - [ -0.0011130700000000, 0.0022401100000000, -0.0071573200000000 ] - [ 0.0004134200000000, 0.0001380200000000, -0.0021067900000000 ] - [ 0.0050484700000000, 0.0040820200000000, 0.0043248600000000 ] - [ -0.0029567000000000, 0.0007934400000000, 0.0006360000000000 ] - [ -0.0036678000000000, -0.0027644800000000, -0.0045141600000000 ] - [ 0.0013657000000000, -0.0005436200000000, -0.0024421500000000 ] - [ -0.0019202900000000, 0.0016494100000000, -0.0056729900000000 ] - [ 0.0003989900000000, 0.0002271300000000, -0.0016180200000000 ] - [ 0.0045003300000000, -0.0088656200000000, 0.0072113800000000 ] - [ -0.0009354000000000, -0.0000108400000000, 0.0018359400000000 ] - [ 0.0028568500000000, -0.0002263500000000, 0.0164765200000000 ] - [ 0.0015207100000000, 0.0001710100000000, 0.0049050600000000 ] - [ 0.0038181500000000, -0.0012316800000000, -0.0074253000000000 ] - [ -0.0010105700000000, -0.0000188600000000, -0.0018766500000000 ] - [ 0.0003079900000000, -0.0001000600000000, 0.0008393200000000 ] - [ 0.0120224900000000, -0.0040977200000000, 0.0315524800000000 ] - [ -0.0004523900000000, 0.0001848300000000, -0.0014107500000000 ] - [ 0.0041702400000000, 0.0007389500000000, -0.0072868300000000 ] - [ 0.0004992400000000, 0.0000494900000000, 0.0007944100000000 ] - [ -0.0005430700000000, -0.0026432500000000, 0.0038772600000000 ] - [ -0.0004832900000000, -0.0001601200000000, -0.0012995300000000 ] - [ 0.0002218700000000, 0.0005672000000000, -0.0031290200000000 ] - [ -0.0001562300000000, 0.0014642500000000, 0.0032090600000000 ] - [ 0.0013814200000000, 0.0008070900000000, 0.0022216100000000 ] - [ 0.0009124100000000, -0.0004713000000000, -0.0028264800000000 ] - [ -0.0010829500000000, -0.0000033800000000, -0.0017091500000000 ] - [ 0.0030016300000000, 0.0059983600000000, -0.0048533400000000 ] - [ 0.0002346200000000, -0.0003203000000000, -0.0018618400000000 ] - [ -0.0015113200000000, -0.0018066500000000, 0.0044869000000000 ] - [ 0.0001649600000000, -0.0000606100000000, 0.0016044200000000 ] - [ -0.0321314700000000, 0.0164848000000000, -0.1173287200000000 ] - [ 0.0008271800000000, 0.0003689600000000, -0.0013451800000000 ] - [ 0.0004309400000000, -0.0000066800000000, 0.0057584400000000 ] - [ 0.0000988500000000, -0.0000588500000000, 0.0010414400000000 ] - [ -0.0000495400000000, 0.0003818900000000, -0.0067624600000000 ] - [ 0.0000497000000000, -0.0001972200000000, -0.0011803900000000 ] - [ 0.0000922300000000, -0.0002610200000000, 0.0028491600000000 ] - [ 0.0000666800000000, 0.0000431900000000, 0.0009623600000000 ] - [ -0.0011036300000000, 0.0017581100000000, -0.0044928600000000 ] - [ 0.0007030800000000, -0.0016564500000000, -0.0044804700000000 ] - [ 0.0001130400000000, -0.0000227500000000, 0.0020880800000000 ] - [ -0.0002391900000000, 0.0003613600000000, 0.0021014200000000 ] - [ -0.0026044600000000, -0.0007421400000000, -0.0056557100000000 ] - [ 0.0081016300000000, 0.0012412100000000, -0.0056498200000000 ] - [ 0.0004167100000000, -0.0002071300000000, 0.0023954500000000 ] - [ -0.0001027100000000, -0.0005084700000000, 0.0024095100000000 ] - [ -0.0007068700000000, -0.0000562800000000, -0.0011164400000000 ] - [ 0.0037765100000000, -0.0112458700000000, -0.0023234300000000 ] - [ 0.0009018800000000, -0.0000436800000000, 0.0013236300000000 ] - [ -0.0004848300000000, 0.0009944900000000, 0.0032132900000000 ] - [ 0.0071118600000000, 0.0149263300000000, 0.0139821600000000 ] - [ -0.0000145600000000, 0.0000911700000000, -0.0002696700000000 ] - [ -0.0004940600000000, -0.0016981400000000, 0.0038036500000000 ] - [ 0.0004872800000000, -0.0000760500000000, 0.0006667000000000 ] - [ -0.0009395900000000, 0.0013658200000000, 0.0008386300000000 ] - [ 0.0004783400000000, -0.0000535000000000, 0.0000462200000000 ] - [ 0.0000374600000000, 0.0003387100000000, 0.0008354500000000 ] - [ -0.0003282100000000, -0.0000445100000000, 0.0000574800000000 ] - [ -0.0088355200000000, -0.0065524200000000, 0.0208799500000000 ] - [ 0.0004914300000000, 0.0000352900000000, 0.0002109100000000 ] - [ 0.0042556900000000, 0.0080035800000000, 0.0205547800000000 ] - [ -0.0006985100000000, 0.0001072800000000, 0.0002261000000000 ] - [ -0.0021342800000000, -0.0001924800000000, 0.0000564200000000 ] - [ 0.0021827600000000, -0.0005813300000000, 0.0017808300000000 ] - [ 0.0021001300000000, 0.0004187100000000, -0.0000566900000000 ] - [ -0.0069435700000000, 0.0022345700000000, 0.0033764600000000 ] - [ -0.0008304200000000, 0.0001215400000000, 0.0002403400000000 ] - [ 0.0021897400000000, 0.0010391700000000, 0.0016960500000000 ] - [ 0.0015719200000000, -0.0008806600000000, -0.0001606800000000 ] - [ -0.0027678600000000, -0.0002477400000000, 0.0012395300000000 ] - [ -0.0017487600000000, 0.0003466400000000, 0.0047988700000000 ] - [ 0.0009257000000000, 0.0000598300000000, 0.0009298600000000 ] - [ 0.0096058200000000, -0.0093089500000000, 0.0044274300000000 ] - [ -0.0038033300000000, 0.0008170800000000, 0.0001088000000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0029894200000000, 0.0002564300000000, -0.0032665500000000 ] - [ 0.0067271000000000, 0.0088030300000000, -0.0151898600000000 ] - [ -0.0011896900000000, 0.0001010400000000, 0.0019434900000000 ] - [ 0.0017624700000000, -0.0001936300000000, 0.0074992300000000 ] - [ -0.0051999200000000, 0.0029386600000000, -0.0089416000000000 ] - [ 0.0019988100000000, 0.0012956400000000, -0.0007545900000000 ] - [ 0.0011330000000000, -0.0022581000000000, 0.0071191900000000 ] - [ -0.0004175700000000, -0.0001360000000000, 0.0020673900000000 ] - [ -0.0050278800000000, -0.0040780600000000, -0.0042359200000000 ] - [ 0.0029629200000000, -0.0008010100000000, -0.0005940300000000 ] - [ 0.0036900400000000, 0.0027757200000000, 0.0045255000000000 ] - [ -0.0013706200000000, 0.0005468500000000, 0.0024641300000000 ] - [ 0.0018972300000000, -0.0016357100000000, 0.0056408000000000 ] - [ -0.0003943700000000, -0.0002268900000000, 0.0015942700000000 ] - [ -0.0044593600000000, 0.0087442200000000, -0.0073567200000000 ] - [ 0.0009269300000000, 0.0000058500000000, -0.0018677400000000 ] - [ -0.0036787400000000, 0.0000132600000000, -0.0168424800000000 ] - [ -0.0015185900000000, -0.0001791900000000, -0.0049197800000000 ] - [ -0.0037881300000000, 0.0012152500000000, 0.0074004400000000 ] - [ 0.0010081500000000, 0.0000206800000000, 0.0018800600000000 ] - [ -0.0003350900000000, 0.0000863000000000, -0.0008072400000000 ] - [ -0.0103609200000000, 0.0035326300000000, -0.0295398700000000 ] - [ 0.0004552000000000, -0.0001858800000000, 0.0014008700000000 ] - [ -0.0041989600000000, -0.0007373100000000, 0.0072975100000000 ] - [ -0.0004939700000000, -0.0000482200000000, -0.0007879500000000 ] - [ 0.0005460100000000, 0.0025963700000000, -0.0038329900000000 ] - [ 0.0004871800000000, 0.0001628500000000, 0.0012900800000000 ] - [ -0.0002269700000000, -0.0005738700000000, 0.0031116800000000 ] - [ 0.0001403600000000, -0.0014828100000000, -0.0032229300000000 ] - [ -0.0013768900000000, -0.0008061200000000, -0.0022146800000000 ] - [ -0.0009080600000000, 0.0004727100000000, 0.0028248800000000 ] - [ 0.0010785000000000, 0.0000035100000000, 0.0017099700000000 ] - [ -0.0029482000000000, -0.0059121700000000, 0.0049029600000000 ] - [ -0.0002228100000000, 0.0003119100000000, 0.0018710000000000 ] - [ 0.0015146100000000, 0.0017760900000000, -0.0044560800000000 ] - [ -0.0001491600000000, 0.0000581100000000, -0.0015924400000000 ] - [ 0.0311976200000000, -0.0160782700000000, 0.1153147000000000 ] - [ -0.0008496500000000, -0.0003578300000000, 0.0013520800000000 ] - [ -0.0004498200000000, 0.0000209100000000, -0.0057364000000000 ] - [ -0.0001357400000000, 0.0000730300000000, -0.0010449600000000 ] - [ 0.0000163600000000, -0.0004522500000000, 0.0067531800000000 ] - [ -0.0000965500000000, 0.0001845000000000, 0.0011671600000000 ] - [ -0.0001242300000000, 0.0002562800000000, -0.0028344300000000 ] - [ -0.0001015700000000, -0.0000549100000000, -0.0009614400000000 ] - [ 0.0010651300000000, -0.0017595800000000, 0.0044575800000000 ] - [ -0.0007194300000000, 0.0016642300000000, 0.0044777700000000 ] - [ -0.0001444200000000, 0.0000104100000000, -0.0020945400000000 ] - [ 0.0002035300000000, -0.0003670100000000, -0.0020943000000000 ] - [ 0.0026853900000000, 0.0007494000000000, 0.0055830400000000 ] - [ -0.0081336400000000, -0.0012483000000000, 0.0055916000000000 ] - [ -0.0004475600000000, 0.0002224400000000, -0.0024007000000000 ] - [ 0.0000660400000000, 0.0005122400000000, -0.0023990900000000 ] - [ 0.0007216100000000, 0.0000779000000000, 0.0010940400000000 ] - [ -0.0037704400000000, 0.0112317300000000, 0.0022526000000000 ] - [ -0.0008917800000000, 0.0000370900000000, -0.0013377300000000 ] - [ 0.0005051700000000, -0.0010017300000000, -0.0032095900000000 ] - [ -0.0070265500000000, -0.0146737500000000, -0.0137784800000000 ] - [ 0.0000020700000000, -0.0001102600000000, 0.0002721600000000 ] - [ 0.0004902800000000, 0.0017130800000000, -0.0037968300000000 ] - [ -0.0005023200000000, 0.0000843800000000, -0.0006422700000000 ] - [ 0.0009710600000000, -0.0013498300000000, -0.0008385800000000 ] - [ -0.0004539900000000, 0.0000655200000000, -0.0000422200000000 ] - [ 0.0000093800000000, -0.0003272200000000, -0.0008284500000000 ] - [ 0.0003500400000000, 0.0000522100000000, -0.0000375200000000 ] - [ 0.0087191200000000, 0.0064194200000000, -0.0205512700000000 ] - [ -0.0004585700000000, -0.0000454400000000, -0.0002188500000000 ] - [ -0.0042843300000000, -0.0081421600000000, -0.0208699400000000 ] - [ 0.0007232100000000, -0.0001171800000000, -0.0002117800000000 ] - [ 0.0021460500000000, 0.0001847000000000, -0.0000755500000000 ] - [ -0.0021653600000000, 0.0005753600000000, -0.0018262400000000 ] - [ -0.0020491800000000, -0.0004265600000000, 0.0000852400000000 ] - [ 0.0070165100000000, -0.0022604200000000, -0.0033948900000000 ] - [ 0.0008676000000000, -0.0001092700000000, -0.0002339600000000 ] - [ -0.0021476700000000, -0.0010152900000000, -0.0017050600000000 ] - [ -0.0015423900000000, 0.0008948200000000, 0.0001679000000000 ] - [ 0.0027965000000000, 0.0002324600000000, -0.0012346300000000 ] - [ 0.0017288500000000, -0.0003252900000000, -0.0048059400000000 ] - [ -0.0009318300000000, -0.0000565700000000, -0.0009452900000000 ] - [ -0.0096794900000000, 0.0093571300000000, -0.0044199800000000 ] - [ 0.0037729900000000, -0.0008022600000000, -0.0001181500000000 ]