# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/f6cbc65d-8530-4caf-bf00-11160beafe1d/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 K3YF6 / P2_1/c (14) / materials id 13230](https://mdr.nims.go.jp/datasets/2f75e985-5d26-4b21-b016-662d206d71fe) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.330175590000000, 0.000000000000000, 0.006607020000000 ] # a - [ 0.000000000000000, 6.590214060000000, 0.000000000000000 ] # b - [ -6.190972630000000, 0.000000000000000, 9.012055439999999 ] # c points: - symbol: F # 1 coordinates: [ 0.103244510000000, 0.061711540000000, 0.222246820000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.896755490000000, 0.561711540000000, 0.277753180000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.896755490000000, 0.938288460000000, 0.777753180000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.103244510000000, 0.438288460000000, 0.722246820000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.752257770000000, 0.265126350000000, 0.923951700000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.247742230000000, 0.765126350000000, 0.576048300000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.247742230000000, 0.734873650000000, 0.076048300000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.752257770000000, 0.234873650000000, 0.423951700000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.673992330000000, 0.679617200000000, 0.448777170000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.326007670000000, 0.179617200000000, 0.051222830000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.326007670000000, 0.320382800000000, 0.551222830000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.673992330000000, 0.820382800000000, 0.948777170000000 ] mass: 18.998403 - symbol: K # 13 coordinates: [ 0.275917840000000, 0.053838770000000, 0.756155050000000 ] mass: 39.098300 - symbol: K # 14 coordinates: [ 0.724082160000000, 0.553838770000000, 0.743844950000000 ] mass: 39.098300 - symbol: K # 15 coordinates: [ 0.724082160000000, 0.946161230000000, 0.243844950000000 ] mass: 39.098300 - symbol: K # 16 coordinates: [ 0.275917840000000, 0.446161230000000, 0.256155050000000 ] mass: 39.098300 - symbol: K # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 - symbol: K # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 - symbol: Y # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 - symbol: Y # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reciprocal_lattice: # without 2pi - [ 0.157860313675864, 0.000000000000000, 0.108444614864740 ] # a* - [ 0.000000000000000, 0.151740139378720, 0.000000000000000 ] # b* - [ -0.000115732338378, 0.000000000000000, 0.110882973469668 ] # c*unit_cell: lattice: - [ 6.330175590000000, 0.000000000000000, 0.006607020000000 ] # a - [ 0.000000000000000, 6.590214060000000, 0.000000000000000 ] # b - [ -6.190972630000000, 0.000000000000000, 9.012055439999999 ] # c points: - symbol: F # 1 coordinates: [ 0.103244510000000, 0.061711540000000, 0.222246820000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.896755490000000, 0.561711540000000, 0.277753180000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.896755490000000, 0.938288460000000, 0.777753180000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.103244510000000, 0.438288460000000, 0.722246820000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.752257770000000, 0.265126350000000, 0.923951700000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.247742230000000, 0.765126350000000, 0.576048300000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.247742230000000, 0.734873650000000, 0.076048300000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.752257770000000, 0.234873650000000, 0.423951700000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.673992330000000, 0.679617200000000, 0.448777170000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.326007670000000, 0.179617200000000, 0.051222830000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.326007670000000, 0.320382800000000, 0.551222830000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.673992330000000, 0.820382800000000, 0.948777170000000 ] mass: 18.998403 reduced_to: 12 - symbol: K # 13 coordinates: [ 0.275917840000000, 0.053838770000000, 0.756155050000000 ] mass: 39.098300 reduced_to: 13 - symbol: K # 14 coordinates: [ 0.724082160000000, 0.553838770000000, 0.743844950000000 ] mass: 39.098300 reduced_to: 14 - symbol: K # 15 coordinates: [ 0.724082160000000, 0.946161230000000, 0.243844950000000 ] mass: 39.098300 reduced_to: 15 - symbol: K # 16 coordinates: [ 0.275917840000000, 0.446161230000000, 0.256155050000000 ] mass: 39.098300 reduced_to: 16 - symbol: K # 17 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 17 - symbol: K # 18 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 18 - symbol: Y # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 19 - symbol: Y # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 20supercell: lattice: - [ 12.660351179999999, 0.000000000000000, 0.013214040000000 ] # a - [ 0.000000000000000, 13.180428120000000, 0.000000000000000 ] # b - [ -6.190972630000000, 0.000000000000000, 9.012055439999999 ] # c points: - symbol: F # 1 coordinates: [ 0.051622255000000, 0.030855770000000, 0.222246820000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.551622255000000, 0.030855770000000, 0.222246820000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.051622255000000, 0.530855770000000, 0.222246820000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.551622255000000, 0.530855770000000, 0.222246820000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.448377745000000, 0.280855770000000, 0.277753180000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.948377745000000, 0.280855770000000, 0.277753180000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.448377745000000, 0.780855770000000, 0.277753180000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.948377745000000, 0.780855770000000, 0.277753180000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.448377745000000, 0.469144230000000, 0.777753180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.948377745000000, 0.469144230000000, 0.777753180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.448377745000000, 0.969144230000000, 0.777753180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.948377745000000, 0.969144230000000, 0.777753180000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.051622255000000, 0.219144230000000, 0.722246820000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.551622255000000, 0.219144230000000, 0.722246820000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.051622255000000, 0.719144230000000, 0.722246820000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.551622255000000, 0.719144230000000, 0.722246820000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.376128885000000, 0.132563175000000, 0.923951700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.876128885000000, 0.132563175000000, 0.923951700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.376128885000000, 0.632563175000000, 0.923951700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.876128885000000, 0.632563175000000, 0.923951700000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.123871115000000, 0.382563175000000, 0.576048300000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.623871115000000, 0.382563175000000, 0.576048300000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.123871115000000, 0.882563175000000, 0.576048300000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.623871115000000, 0.882563175000000, 0.576048300000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.123871115000000, 0.367436825000000, 0.076048300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.623871115000000, 0.367436825000000, 0.076048300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.123871115000000, 0.867436825000000, 0.076048300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.623871115000000, 0.867436825000000, 0.076048300000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.376128885000000, 0.117436825000000, 0.423951700000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.876128885000000, 0.117436825000000, 0.423951700000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.376128885000000, 0.617436825000000, 0.423951700000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.876128885000000, 0.617436825000000, 0.423951700000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.336996165000000, 0.339808600000000, 0.448777170000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.836996165000000, 0.339808600000000, 0.448777170000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.336996165000000, 0.839808600000000, 0.448777170000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.836996165000000, 0.839808600000000, 0.448777170000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.163003835000000, 0.089808600000000, 0.051222830000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.663003835000000, 0.089808600000000, 0.051222830000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.163003835000000, 0.589808600000000, 0.051222830000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.663003835000000, 0.589808600000000, 0.051222830000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.163003835000000, 0.160191400000000, 0.551222830000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.663003835000000, 0.160191400000000, 0.551222830000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.163003835000000, 0.660191400000000, 0.551222830000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.663003835000000, 0.660191400000000, 0.551222830000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.336996165000000, 0.410191400000000, 0.948777170000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.836996165000000, 0.410191400000000, 0.948777170000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.336996165000000, 0.910191400000000, 0.948777170000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.836996165000000, 0.910191400000000, 0.948777170000000 ] mass: 18.998403 reduced_to: 45 - symbol: K # 49 coordinates: [ 0.137958920000000, 0.026919385000000, 0.756155050000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 50 coordinates: [ 0.637958920000000, 0.026919385000000, 0.756155050000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 51 coordinates: [ 0.137958920000000, 0.526919385000000, 0.756155050000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 52 coordinates: [ 0.637958920000000, 0.526919385000000, 0.756155050000000 ] mass: 39.098300 reduced_to: 49 - symbol: K # 53 coordinates: [ 0.362041080000000, 0.276919385000000, 0.743844950000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 54 coordinates: [ 0.862041080000000, 0.276919385000000, 0.743844950000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 55 coordinates: [ 0.362041080000000, 0.776919385000000, 0.743844950000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 56 coordinates: [ 0.862041080000000, 0.776919385000000, 0.743844950000000 ] mass: 39.098300 reduced_to: 53 - symbol: K # 57 coordinates: [ 0.362041080000000, 0.473080615000000, 0.243844950000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 58 coordinates: [ 0.862041080000000, 0.473080615000000, 0.243844950000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 59 coordinates: [ 0.362041080000000, 0.973080615000000, 0.243844950000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 60 coordinates: [ 0.862041080000000, 0.973080615000000, 0.243844950000000 ] mass: 39.098300 reduced_to: 57 - symbol: K # 61 coordinates: [ 0.137958920000000, 0.223080615000000, 0.256155050000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 62 coordinates: [ 0.637958920000000, 0.223080615000000, 0.256155050000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 63 coordinates: [ 0.137958920000000, 0.723080615000000, 0.256155050000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 64 coordinates: [ 0.637958920000000, 0.723080615000000, 0.256155050000000 ] mass: 39.098300 reduced_to: 61 - symbol: K # 65 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 66 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 67 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 68 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 39.098300 reduced_to: 65 - symbol: K # 69 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 70 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 71 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: K # 72 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 39.098300 reduced_to: 69 - symbol: Y # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 88.905850 reduced_to: 73 - symbol: Y # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77 - symbol: Y # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 88.905850 reduced_to: 77born_effective_charge:- # 1 (F) - [ -0.994459970000000, -0.019234610000000, 0.210479100000000 ] - [ -0.024648730000000, -0.893367490000000, -0.143688450000000 ] - [ 0.210695910000000, -0.139755250000000, -1.535170220000000 ]- # 2 (F) - [ -0.994459970000000, 0.019234610000000, 0.210479100000000 ] - [ 0.024648730000000, -0.893367490000000, 0.143688450000000 ] - [ 0.210695910000000, 0.139755250000000, -1.535170220000000 ]- # 3 (F) - [ -0.994459970000000, -0.019234610000000, 0.210479100000000 ] - [ -0.024648730000000, -0.893367490000000, -0.143688450000000 ] - [ 0.210695910000000, -0.139755250000000, -1.535170220000000 ]- # 4 (F) - [ -0.994459970000000, 0.019234610000000, 0.210479100000000 ] - [ 0.024648730000000, -0.893367490000000, 0.143688450000000 ] - [ 0.210695910000000, 0.139755250000000, -1.535170220000000 ]- # 5 (F) - [ -1.094710190000000, 0.313842200000000, -0.141049770000000 ] - [ 0.313310970000000, -1.402173150000000, 0.218176720000000 ] - [ -0.134566970000000, 0.214445490000000, -0.938257700000000 ]- # 6 (F) - [ -1.094710190000000, -0.313842200000000, -0.141049770000000 ] - [ -0.313310970000000, -1.402173150000000, -0.218176720000000 ] - [ -0.134566970000000, -0.214445490000000, -0.938257700000000 ]- # 7 (F) - [ -1.094710190000000, 0.313842200000000, -0.141049770000000 ] - [ 0.313310970000000, -1.402173150000000, 0.218176720000000 ] - [ -0.134566970000000, 0.214445490000000, -0.938257700000000 ]- # 8 (F) - [ -1.094710190000000, -0.313842200000000, -0.141049770000000 ] - [ -0.313310970000000, -1.402173150000000, -0.218176720000000 ] - [ -0.134566970000000, -0.214445490000000, -0.938257700000000 ]- # 9 (F) - [ -1.378440360000000, 0.346944300000000, -0.116345170000000 ] - [ 0.347177930000000, -1.147840020000000, 0.069294210000000 ] - [ -0.117641510000000, 0.064738110000000, -0.909525820000000 ]- # 10 (F) - [ -1.378440360000000, -0.346944300000000, -0.116345170000000 ] - [ -0.347177930000000, -1.147840020000000, -0.069294210000000 ] - [ -0.117641510000000, -0.064738110000000, -0.909525820000000 ]- # 11 (F) - [ -1.378440360000000, 0.346944300000000, -0.116345170000000 ] - [ 0.347177930000000, -1.147840020000000, 0.069294210000000 ] - [ -0.117641510000000, 0.064738110000000, -0.909525820000000 ]- # 12 (F) - [ -1.378440360000000, -0.346944300000000, -0.116345170000000 ] - [ -0.347177930000000, -1.147840020000000, -0.069294210000000 ] - [ -0.117641510000000, -0.064738110000000, -0.909525820000000 ]- # 13 (K) - [ 1.184571330000000, -0.027364050000000, 0.025905330000000 ] - [ -0.040442590000000, 1.188187250000000, -0.008761230000000 ] - [ -0.001990020000000, -0.033834170000000, 1.117772910000000 ]- # 14 (K) - [ 1.184571330000000, 0.027364050000000, 0.025905330000000 ] - [ 0.040442590000000, 1.188187250000000, 0.008761230000000 ] - [ -0.001990020000000, 0.033834170000000, 1.117772910000000 ]- # 15 (K) - [ 1.184571330000000, -0.027364050000000, 0.025905330000000 ] - [ -0.040442590000000, 1.188187250000000, -0.008761230000000 ] - [ -0.001990020000000, -0.033834170000000, 1.117772910000000 ]- # 16 (K) - [ 1.184571330000000, 0.027364050000000, 0.025905330000000 ] - [ 0.040442590000000, 1.188187250000000, 0.008761230000000 ] - [ -0.001990020000000, 0.033834170000000, 1.117772910000000 ]- # 17 (K) - [ 1.183533830000000, -0.052509410000000, -0.047746980000000 ] - [ -0.007801620000000, 1.236294670000000, -0.034312590000000 ] - [ 0.031104360000000, -0.051684520000000, 1.192506490000000 ]- # 18 (K) - [ 1.183533830000000, 0.052509410000000, -0.047746980000000 ] - [ 0.007801620000000, 1.236294670000000, 0.034312590000000 ] - [ 0.031104360000000, 0.051684520000000, 1.192506490000000 ]- # 19 (Y) - [ 3.382544540000000, 0.047309130000000, 0.089768020000000 ] - [ 0.033463540000000, 3.274092180000000, -0.081798790000000 ] - [ 0.055900830000000, -0.061751540000000, 3.337855180000000 ]- # 20 (Y) - [ 3.382544540000000, -0.047309130000000, 0.089768020000000 ] - [ -0.033463540000000, 3.274092180000000, 0.081798790000000 ] - [ 0.055900830000000, 0.061751540000000, 3.337855180000000 ]dielectric_constant: - [ 2.017707360000000, 0.000000000000000, 0.008866300000000 ] - [ 0.000000000000000, 2.012673560000000, 0.000000000000000 ] - [ 0.008866060000000, 0.000000000000000, 2.000109990000000 ]displacements:- atom: 1 displacement: [ 0.0099999945531003, 0.0000000000000000, 0.0000104373351217 ] forces: - [ -0.0308248400000000, -0.0004964700000000, 0.0211758600000000 ] - [ 0.0010273100000000, -0.0002547200000000, -0.0002841300000000 ] - [ -0.0003257900000000, -0.0002652800000000, -0.0000216900000000 ] - [ 0.0001269700000000, -0.0002329100000000, -0.0001319200000000 ] - [ 0.0004794800000000, -0.0000488500000000, 0.0001763900000000 ] - [ -0.0001936900000000, -0.0015877600000000, -0.0002866300000000 ] - [ 0.0004791500000000, -0.0006355300000000, 0.0002792500000000 ] - [ -0.0001913600000000, 0.0015503500000000, -0.0005173100000000 ] - [ 0.0000516900000000, 0.0002677500000000, 0.0002029400000000 ] - [ 0.0000656000000000, 0.0002929700000000, -0.0000265000000000 ] - [ 0.0002292600000000, 0.0002698900000000, 0.0008962400000000 ] - [ 0.0022066900000000, -0.0006712000000000, -0.0046713100000000 ] - [ 0.0001967900000000, 0.0004671500000000, -0.0011263800000000 ] - [ -0.0000965700000000, 0.0002729800000000, 0.0005598600000000 ] - [ 0.0001727500000000, 0.0002687300000000, -0.0008148700000000 ] - [ -0.0000941000000000, 0.0002328600000000, 0.0003093900000000 ] - [ 0.0006538200000000, -0.0004099900000000, 0.0003474800000000 ] - [ -0.0031448900000000, 0.0009033700000000, 0.0016242900000000 ] - [ 0.0001819100000000, -0.0002755400000000, 0.0002773400000000 ] - [ -0.0002743100000000, -0.0001322800000000, 0.0003270400000000 ] - [ -0.0002401600000000, -0.0005609600000000, -0.0005564400000000 ] - [ 0.0002531200000000, 0.0000971200000000, -0.0001251300000000 ] - [ -0.0003688800000000, 0.0000883800000000, -0.0012940100000000 ] - [ 0.0001861600000000, -0.0001997800000000, -0.0000977600000000 ] - [ -0.0001402200000000, 0.0007602300000000, -0.0005374800000000 ] - [ 0.0002476400000000, -0.0000428200000000, -0.0001940200000000 ] - [ 0.0011335800000000, -0.0034134500000000, -0.0020137900000000 ] - [ 0.0011987000000000, 0.0005676800000000, 0.0005511100000000 ] - [ 0.0013518100000000, 0.0014614700000000, 0.0018662200000000 ] - [ 0.0009999000000000, -0.0011704100000000, -0.0011533000000000 ] - [ -0.0000446000000000, 0.0000545300000000, 0.0003718800000000 ] - [ 0.0001611000000000, 0.0004694100000000, 0.0001940700000000 ] - [ 0.0004762300000000, 0.0006129900000000, 0.0000349300000000 ] - [ 0.0007708100000000, -0.0000393800000000, -0.0003910300000000 ] - [ 0.0007351900000000, -0.0005989400000000, 0.0004747000000000 ] - [ 0.0010114800000000, 0.0009233000000000, -0.0011455300000000 ] - [ 0.0039601300000000, 0.0021900500000000, -0.0040719700000000 ] - [ 0.0013971200000000, -0.0000888200000000, 0.0015031700000000 ] - [ -0.0005512100000000, 0.0000870700000000, 0.0001918500000000 ] - [ -0.0002872400000000, 0.0004281400000000, 0.0003743500000000 ] - [ -0.0012550700000000, -0.0006167600000000, -0.0007061700000000 ] - [ -0.0000437200000000, -0.0003190400000000, 0.0003426400000000 ] - [ -0.0008013200000000, -0.0000217900000000, 0.0001030700000000 ] - [ -0.0002258100000000, -0.0004137700000000, 0.0002791100000000 ] - [ 0.0007200700000000, -0.0000723300000000, -0.0003253300000000 ] - [ 0.0001549000000000, -0.0004440700000000, -0.0001874900000000 ] - [ 0.0013823600000000, -0.0001424200000000, -0.0003331500000000 ] - [ -0.0029653000000000, -0.0001227500000000, 0.0024271700000000 ] - [ -0.0009593300000000, -0.0002259700000000, 0.0010352400000000 ] - [ -0.0002277600000000, -0.0001769500000000, -0.0008945900000000 ] - [ -0.0003389900000000, -0.0002181300000000, 0.0001489600000000 ] - [ -0.0002534000000000, -0.0002338700000000, -0.0001783100000000 ] - [ 0.0003729100000000, -0.0001952800000000, -0.0000264600000000 ] - [ 0.0003474900000000, -0.0003697500000000, 0.0002488400000000 ] - [ 0.0003656900000000, -0.0001867200000000, -0.0000831700000000 ] - [ 0.0005210700000000, 0.0001460500000000, 0.0003695900000000 ] - [ 0.0001706100000000, 0.0001054000000000, 0.0000334800000000 ] - [ 0.0003252500000000, 0.0003417200000000, -0.0000199800000000 ] - [ -0.0024359400000000, 0.0009869500000000, -0.0004431100000000 ] - [ 0.0073427100000000, 0.0017579000000000, -0.0005404900000000 ] - [ 0.0027398500000000, 0.0018369100000000, -0.0001183200000000 ] - [ -0.0010049000000000, 0.0004936500000000, -0.0000191000000000 ] - [ 0.0005887200000000, 0.0007414300000000, -0.0003105700000000 ] - [ -0.0007899800000000, -0.0000503000000000, -0.0000043100000000 ] - [ 0.0029580600000000, -0.0004339900000000, 0.0024964600000000 ] - [ -0.0006811100000000, -0.0000364100000000, 0.0007702000000000 ] - [ 0.0002240600000000, -0.0000612500000000, -0.0000894900000000 ] - [ -0.0001930900000000, 0.0000075200000000, 0.0000888800000000 ] - [ -0.0006629200000000, -0.0007614200000000, 0.0003810200000000 ] - [ -0.0001333200000000, 0.0010061900000000, -0.0009045300000000 ] - [ -0.0005225400000000, 0.0004801200000000, 0.0002788600000000 ] - [ 0.0000545000000000, -0.0006604400000000, -0.0006048600000000 ] - [ -0.0002155700000000, 0.0020665800000000, 0.0024034800000000 ] - [ -0.0010500700000000, -0.0011780700000000, -0.0011473400000000 ] - [ -0.0001393900000000, -0.0015107800000000, 0.0019696300000000 ] - [ -0.0006151700000000, 0.0007026400000000, -0.0007693300000000 ] - [ 0.0170224200000000, -0.0031400300000000, -0.0167559800000000 ] - [ -0.0028923100000000, -0.0000658400000000, -0.0012046400000000 ] - [ 0.0006519900000000, -0.0001736600000000, 0.0001865500000000 ] - [ -0.0005121400000000, 0.0000174300000000, -0.0001736100000000 ]- atom: 1 displacement: [ -0.0099999945531003, 0.0000000000000000, -0.0000104373351217 ] forces: - [ 0.0312339900000000, 0.0001326200000000, -0.0211707600000000 ] - [ -0.0011518900000000, -0.0002843600000000, 0.0000643200000000 ] - [ 0.0002081500000000, -0.0002760200000000, -0.0001996300000000 ] - [ -0.0002479800000000, -0.0003085400000000, -0.0000886300000000 ] - [ -0.0003599500000000, -0.0004913200000000, 0.0000441700000000 ] - [ 0.0003240300000000, 0.0010502700000000, 0.0005054100000000 ] - [ -0.0003600800000000, 0.0000933800000000, -0.0000580400000000 ] - [ 0.0003259900000000, -0.0020995500000000, 0.0007385000000000 ] - [ 0.0000709900000000, 0.0002727000000000, 0.0000153900000000 ] - [ 0.0000562200000000, 0.0002469800000000, 0.0002473600000000 ] - [ -0.0001067400000000, 0.0002715300000000, -0.0006866500000000 ] - [ -0.0020908300000000, 0.0012252400000000, 0.0049541800000000 ] - [ -0.0003172000000000, 0.0000743900000000, 0.0009074500000000 ] - [ -0.0000218800000000, 0.0002683900000000, -0.0007826200000000 ] - [ -0.0002938800000000, 0.0002727900000000, 0.0005980900000000 ] - [ -0.0000250600000000, 0.0003085500000000, -0.0005315000000000 ] - [ -0.0006777200000000, 0.0000242900000000, 0.0002384000000000 ] - [ 0.0031433600000000, -0.0013083300000000, -0.0010050900000000 ] - [ -0.0002039000000000, -0.0001133800000000, 0.0003112900000000 ] - [ 0.0002550900000000, -0.0002561900000000, 0.0002619300000000 ] - [ 0.0002658100000000, 0.0001734500000000, -0.0000325200000000 ] - [ -0.0002301000000000, -0.0004858900000000, -0.0004641500000000 ] - [ 0.0003993100000000, -0.0004748200000000, 0.0007063900000000 ] - [ -0.0001630200000000, -0.0001880700000000, -0.0004896300000000 ] - [ 0.0001628600000000, -0.0003762700000000, -0.0000493300000000 ] - [ -0.0002237100000000, 0.0004323800000000, -0.0003966400000000 ] - [ -0.0011249000000000, 0.0037957300000000, 0.0014049900000000 ] - [ -0.0011854500000000, -0.0001849400000000, -0.0011522900000000 ] - [ -0.0013707600000000, -0.0010663300000000, -0.0012698100000000 ] - [ -0.0010241800000000, 0.0015749200000000, 0.0017564500000000 ] - [ 0.0000233700000000, 0.0003342500000000, 0.0002163200000000 ] - [ -0.0001815500000000, -0.0000821700000000, 0.0003956500000000 ] - [ 0.0004278200000000, -0.0000820200000000, -0.0005613200000000 ] - [ 0.0001368900000000, 0.0005730700000000, -0.0001299100000000 ] - [ 0.0001669700000000, 0.0011338600000000, -0.0009979200000000 ] - [ -0.0001066200000000, -0.0004002500000000, 0.0006346200000000 ] - [ -0.0048287200000000, -0.0016399800000000, 0.0045250800000000 ] - [ -0.0023132400000000, 0.0006271800000000, -0.0009947500000000 ] - [ -0.0003542600000000, 0.0004446200000000, 0.0003304200000000 ] - [ -0.0006176900000000, 0.0001022500000000, 0.0001463400000000 ] - [ 0.0003603600000000, 0.0000803100000000, 0.0012227600000000 ] - [ -0.0008622700000000, -0.0002123900000000, 0.0001819600000000 ] - [ -0.0001003500000000, -0.0005117700000000, 0.0004188900000000 ] - [ -0.0006803000000000, -0.0001178000000000, 0.0002433700000000 ] - [ 0.0001870700000000, -0.0004588700000000, -0.0001972700000000 ] - [ 0.0007550500000000, -0.0000879200000000, -0.0003353400000000 ] - [ -0.0004788500000000, -0.0003903700000000, -0.0001915600000000 ] - [ 0.0038994000000000, -0.0004042000000000, -0.0029466900000000 ] - [ 0.0003871300000000, -0.0002096800000000, -0.0011144300000000 ] - [ -0.0003530300000000, -0.0002602100000000, 0.0008173000000000 ] - [ -0.0002361400000000, -0.0002186100000000, -0.0002280400000000 ] - [ -0.0003228300000000, -0.0002027100000000, 0.0001000600000000 ] - [ 0.0002055100000000, -0.0002414000000000, 0.0001064200000000 ] - [ 0.0002327900000000, -0.0000636900000000, -0.0001751000000000 ] - [ 0.0002126300000000, -0.0002504200000000, 0.0001630900000000 ] - [ 0.0000572300000000, -0.0005873900000000, -0.0002956900000000 ] - [ 0.0004093400000000, 0.0003322600000000, 0.0000438700000000 ] - [ 0.0002519500000000, 0.0000959500000000, 0.0000977300000000 ] - [ 0.0030056100000000, -0.0005439800000000, 0.0005190700000000 ] - [ -0.0073167600000000, -0.0014994500000000, 0.0006684100000000 ] - [ -0.0033163500000000, -0.0013490600000000, 0.0000486200000000 ] - [ 0.0004323700000000, -0.0000605500000000, -0.0000601700000000 ] - [ -0.0011641600000000, -0.0003120800000000, 0.0002338800000000 ] - [ 0.0002171800000000, 0.0004917700000000, -0.0000747800000000 ] - [ -0.0029690100000000, 0.0004271600000000, -0.0024555000000000 ] - [ 0.0006877700000000, 0.0000362900000000, -0.0007815800000000 ] - [ -0.0002234400000000, 0.0000623100000000, 0.0000900100000000 ] - [ 0.0001951500000000, -0.0000069900000000, -0.0000903100000000 ] - [ 0.0006659700000000, 0.0007591100000000, -0.0003814400000000 ] - [ 0.0001282200000000, -0.0010105600000000, 0.0009092100000000 ] - [ 0.0005274300000000, -0.0004801500000000, -0.0002793300000000 ] - [ -0.0000581000000000, 0.0006632700000000, 0.0006088100000000 ] - [ 0.0002037900000000, -0.0020776700000000, -0.0024137800000000 ] - [ 0.0010542100000000, 0.0011753800000000, 0.0011451300000000 ] - [ 0.0001325900000000, 0.0015201700000000, -0.0019811100000000 ] - [ 0.0006202300000000, -0.0007035800000000, 0.0007677200000000 ] - [ -0.0171407700000000, 0.0030778000000000, 0.0164653900000000 ] - [ 0.0029112600000000, 0.0000646400000000, 0.0012223800000000 ] - [ -0.0006517200000000, 0.0001769400000000, -0.0001884000000000 ] - [ 0.0005143300000000, -0.0000162700000000, 0.0001748800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004002300000000, -0.0226051400000000, -0.0120118000000000 ] - [ -0.0000461400000000, -0.0006391100000000, -0.0001260200000000 ] - [ -0.0000551900000000, 0.0006398700000000, -0.0000306000000000 ] - [ -0.0000226300000000, 0.0000314700000000, -0.0000681400000000 ] - [ 0.0004261600000000, -0.0001906100000000, 0.0000568400000000 ] - [ -0.0017750100000000, 0.0013071900000000, 0.0010683700000000 ] - [ -0.0001607500000000, -0.0001880100000000, 0.0000606900000000 ] - [ 0.0013751600000000, 0.0013001900000000, -0.0007997400000000 ] - [ 0.0000577900000000, 0.0005889100000000, 0.0002421500000000 ] - [ 0.0000835900000000, 0.0006640800000000, 0.0000145600000000 ] - [ 0.0000597200000000, -0.0000240600000000, -0.0000800100000000 ] - [ -0.0009040700000000, 0.0010633700000000, 0.0027411700000000 ] - [ -0.0002582200000000, 0.0000253800000000, 0.0002593500000000 ] - [ -0.0000620100000000, 0.0000623300000000, -0.0000067100000000 ] - [ -0.0000598500000000, 0.0006445500000000, -0.0002888100000000 ] - [ -0.0000228500000000, 0.0005423800000000, -0.0001024800000000 ] - [ 0.0001819600000000, -0.0007258000000000, 0.0004483900000000 ] - [ 0.0007567400000000, -0.0024087800000000, -0.0036159800000000 ] - [ -0.0001803700000000, 0.0002774200000000, 0.0002225800000000 ] - [ -0.0002103600000000, 0.0007950500000000, 0.0002574500000000 ] - [ -0.0000219800000000, 0.0003781500000000, 0.0000747000000000 ] - [ 0.0002066000000000, 0.0001799200000000, -0.0002111500000000 ] - [ 0.0002230500000000, -0.0002584000000000, -0.0010428400000000 ] - [ 0.0000384900000000, -0.0003711400000000, -0.0001476100000000 ] - [ 0.0002848800000000, 0.0018386900000000, -0.0012956600000000 ] - [ -0.0002796500000000, 0.0005839900000000, -0.0003748600000000 ] - [ -0.0031184300000000, 0.0018283900000000, 0.0024481900000000 ] - [ 0.0004907600000000, -0.0000620900000000, -0.0000882700000000 ] - [ 0.0011065300000000, -0.0005801900000000, 0.0010866400000000 ] - [ -0.0007247000000000, -0.0007948300000000, 0.0002971700000000 ] - [ -0.0000450900000000, 0.0008332300000000, 0.0002715800000000 ] - [ 0.0002444400000000, 0.0009050000000000, 0.0003666900000000 ] - [ 0.0014726900000000, 0.0009964000000000, 0.0007358400000000 ] - [ -0.0000433000000000, 0.0006080300000000, -0.0002326100000000 ] - [ -0.0004689100000000, 0.0006412800000000, -0.0010752700000000 ] - [ 0.0007739000000000, 0.0002718000000000, -0.0003296100000000 ] - [ 0.0004471100000000, -0.0024959200000000, -0.0020832600000000 ] - [ -0.0008227500000000, -0.0005797300000000, 0.0002947200000000 ] - [ -0.0002971300000000, 0.0010723600000000, 0.0003445600000000 ] - [ -0.0002614200000000, 0.0007880800000000, 0.0002759600000000 ] - [ -0.0009784700000000, -0.0004272200000000, 0.0020327900000000 ] - [ -0.0001429200000000, -0.0006847800000000, 0.0002568500000000 ] - [ -0.0006302500000000, 0.0003364900000000, 0.0000061900000000 ] - [ -0.0005841000000000, 0.0001406300000000, 0.0002779200000000 ] - [ 0.0006106700000000, 0.0000597900000000, -0.0002312200000000 ] - [ 0.0005215400000000, 0.0003933400000000, -0.0004557900000000 ] - [ 0.0002101800000000, -0.0006110700000000, -0.0002914400000000 ] - [ 0.0016189300000000, -0.0001008500000000, 0.0030923100000000 ] - [ -0.0000626600000000, 0.0006074300000000, -0.0000807400000000 ] - [ -0.0004149700000000, 0.0007204700000000, -0.0002129200000000 ] - [ -0.0002674400000000, -0.0007510500000000, -0.0000367300000000 ] - [ -0.0002841400000000, -0.0007267800000000, -0.0000403900000000 ] - [ 0.0002401800000000, -0.0003057100000000, -0.0003797300000000 ] - [ 0.0002373900000000, -0.0003533000000000, 0.0003807100000000 ] - [ 0.0003160200000000, -0.0003481200000000, 0.0002546500000000 ] - [ 0.0002387700000000, -0.0007033600000000, -0.0004018700000000 ] - [ 0.0000933100000000, -0.0003993700000000, 0.0000483600000000 ] - [ 0.0005036700000000, -0.0006260700000000, 0.0000589000000000 ] - [ 0.0009086600000000, 0.0013286100000000, 0.0002264700000000 ] - [ 0.0022042600000000, 0.0033997300000000, 0.0000166800000000 ] - [ 0.0007001300000000, 0.0056547000000000, 0.0003351600000000 ] - [ -0.0001520800000000, 0.0004303800000000, 0.0000295000000000 ] - [ 0.0001951400000000, -0.0020345900000000, 0.0002967100000000 ] - [ -0.0004213300000000, -0.0000450500000000, -0.0000933100000000 ] - [ -0.0004551300000000, 0.0026266600000000, -0.0013082100000000 ] - [ -0.0001292600000000, 0.0005937100000000, -0.0001660800000000 ] - [ 0.0000350300000000, -0.0008607800000000, -0.0001189100000000 ] - [ 0.0000040800000000, -0.0004595500000000, 0.0000164700000000 ] - [ -0.0005068600000000, 0.0000123800000000, 0.0002521900000000 ] - [ 0.0010007400000000, -0.0004314000000000, 0.0008039300000000 ] - [ 0.0005076000000000, -0.0004541700000000, -0.0001023300000000 ] - [ -0.0006025300000000, -0.0007853300000000, -0.0003707200000000 ] - [ 0.0023506900000000, -0.0005300200000000, -0.0021979300000000 ] - [ -0.0015107000000000, 0.0000575100000000, -0.0007309600000000 ] - [ -0.0008823300000000, -0.0014046000000000, 0.0013835500000000 ] - [ 0.0006476500000000, -0.0008412500000000, 0.0002254600000000 ] - [ -0.0031613100000000, 0.0129369900000000, 0.0093927100000000 ] - [ -0.0001655600000000, 0.0013761400000000, -0.0000662300000000 ] - [ 0.0002041000000000, -0.0026208700000000, 0.0004000700000000 ] - [ 0.0000147500000000, -0.0011133600000000, -0.0000582000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002024300000000, 0.0215298800000000, 0.0116329700000000 ] - [ -0.0000748100000000, 0.0000963300000000, -0.0000935800000000 ] - [ -0.0000657500000000, -0.0011827100000000, -0.0001910100000000 ] - [ -0.0000975000000000, -0.0005713900000000, -0.0001521100000000 ] - [ -0.0003030000000000, -0.0003532600000000, 0.0001632800000000 ] - [ 0.0018764800000000, -0.0018397700000000, -0.0008386300000000 ] - [ 0.0002809300000000, -0.0003511200000000, 0.0001598500000000 ] - [ -0.0012667700000000, -0.0018475400000000, 0.0010253500000000 ] - [ 0.0000623300000000, -0.0000479200000000, -0.0000201100000000 ] - [ 0.0000371200000000, -0.0001235100000000, 0.0002029900000000 ] - [ 0.0000598800000000, 0.0005646400000000, 0.0002968100000000 ] - [ 0.0009968300000000, -0.0005163400000000, -0.0024436000000000 ] - [ 0.0001354600000000, 0.0005103300000000, -0.0004760700000000 ] - [ -0.0000575600000000, 0.0004747600000000, -0.0002131400000000 ] - [ -0.0000626600000000, -0.0001009900000000, 0.0000700800000000 ] - [ -0.0000976200000000, 0.0000004400000000, -0.0001176600000000 ] - [ -0.0002050300000000, 0.0003331100000000, 0.0001414600000000 ] - [ -0.0007747000000000, 0.0019858500000000, 0.0041917100000000 ] - [ 0.0001573200000000, -0.0006645700000000, 0.0003662400000000 ] - [ 0.0001862700000000, -0.0011797400000000, 0.0003288800000000 ] - [ 0.0000423700000000, -0.0007677100000000, -0.0006604200000000 ] - [ -0.0001830900000000, -0.0005702400000000, -0.0003772900000000 ] - [ -0.0001999900000000, -0.0001238600000000, 0.0004569500000000 ] - [ -0.0000134200000000, -0.0000145400000000, -0.0004392000000000 ] - [ -0.0002574700000000, -0.0014391400000000, 0.0006945000000000 ] - [ 0.0003009200000000, -0.0001962200000000, -0.0002144100000000 ] - [ 0.0031665400000000, -0.0014332800000000, -0.0030744000000000 ] - [ -0.0004664000000000, 0.0004526800000000, -0.0004995900000000 ] - [ -0.0011280800000000, 0.0009553500000000, -0.0004973200000000 ] - [ 0.0006999200000000, 0.0011742900000000, 0.0002915800000000 ] - [ 0.0000250400000000, -0.0004412200000000, 0.0003188800000000 ] - [ -0.0002675300000000, -0.0005138000000000, 0.0002236000000000 ] - [ -0.0005526300000000, -0.0004608700000000, -0.0012446200000000 ] - [ 0.0009469900000000, -0.0000775200000000, -0.0002881100000000 ] - [ 0.0013774800000000, -0.0001053300000000, 0.0005562800000000 ] - [ 0.0001303000000000, 0.0002647100000000, -0.0001915600000000 ] - [ -0.0013747100000000, 0.0029953100000000, 0.0026071400000000 ] - [ -0.0000818500000000, 0.0011058300000000, 0.0002279800000000 ] - [ -0.0006073800000000, -0.0005384500000000, 0.0001767900000000 ] - [ -0.0006457400000000, -0.0002554900000000, 0.0002457500000000 ] - [ 0.0000693100000000, -0.0001145100000000, -0.0015017200000000 ] - [ -0.0007602200000000, 0.0001475000000000, 0.0002667200000000 ] - [ -0.0002772900000000, -0.0008666900000000, 0.0005176100000000 ] - [ -0.0003220400000000, -0.0006704200000000, 0.0002445500000000 ] - [ 0.0002964800000000, -0.0005916800000000, -0.0002907400000000 ] - [ 0.0003838500000000, -0.0009239300000000, -0.0000691800000000 ] - [ 0.0006960300000000, 0.0000814400000000, -0.0002308400000000 ] - [ -0.0007018500000000, -0.0004094700000000, -0.0036317500000000 ] - [ -0.0005081900000000, -0.0010422800000000, 0.0000011500000000 ] - [ -0.0001653600000000, -0.0011556700000000, 0.0001315100000000 ] - [ -0.0003095600000000, 0.0003115800000000, -0.0000414000000000 ] - [ -0.0002929500000000, 0.0002872600000000, -0.0000373300000000 ] - [ 0.0003369000000000, -0.0001296100000000, 0.0004545300000000 ] - [ 0.0003395600000000, -0.0000793100000000, -0.0003019300000000 ] - [ 0.0002605400000000, -0.0000929400000000, -0.0001772100000000 ] - [ 0.0003366300000000, 0.0002572500000000, 0.0004793700000000 ] - [ 0.0004800100000000, 0.0008333300000000, 0.0000297000000000 ] - [ 0.0000761100000000, 0.0010597300000000, 0.0000193600000000 ] - [ -0.0003242700000000, -0.0008951700000000, -0.0001456300000000 ] - [ -0.0016552500000000, -0.0029517800000000, 0.0000662900000000 ] - [ -0.0011222800000000, -0.0047941000000000, -0.0003559300000000 ] - [ -0.0004243600000000, 0.0000096200000000, -0.0001073200000000 ] - [ -0.0007773800000000, 0.0024797400000000, -0.0003755700000000 ] - [ -0.0001554700000000, 0.0004788500000000, 0.0000150100000000 ] - [ 0.0004501800000000, -0.0026109800000000, 0.0012945100000000 ] - [ 0.0001268900000000, -0.0005922300000000, 0.0001611200000000 ] - [ -0.0000350200000000, 0.0008560500000000, 0.0001159100000000 ] - [ -0.0000039500000000, 0.0004578300000000, -0.0000163500000000 ] - [ 0.0005045400000000, -0.0000064800000000, -0.0002493100000000 ] - [ -0.0009963200000000, 0.0004347100000000, -0.0007973400000000 ] - [ -0.0005080800000000, 0.0004500300000000, 0.0001031400000000 ] - [ 0.0006037300000000, 0.0007811500000000, 0.0003734000000000 ] - [ -0.0023349600000000, 0.0005403600000000, 0.0021786500000000 ] - [ 0.0014962000000000, -0.0000451500000000, 0.0007237700000000 ] - [ 0.0008902800000000, 0.0013954500000000, -0.0013933100000000 ] - [ -0.0006517900000000, 0.0008326900000000, -0.0002273600000000 ] - [ 0.0031306500000000, -0.0127944700000000, -0.0093063800000000 ] - [ 0.0001637700000000, -0.0013750400000000, 0.0000667600000000 ] - [ -0.0002019500000000, 0.0026093500000000, -0.0003906700000000 ] - [ -0.0000140000000000, 0.0011110600000000, 0.0000579500000000 ]- atom: 1 displacement: [ -0.0056622971587050, 0.0000000000000000, 0.0082424748035115 ] forces: - [ 0.0344859300000000, -0.0094148700000000, -0.0818466200000000 ] - [ -0.0008224100000000, -0.0002916700000000, 0.0002982200000000 ] - [ 0.0001655800000000, -0.0002079700000000, -0.0004677700000000 ] - [ -0.0001840700000000, -0.0002577000000000, -0.0000782400000000 ] - [ -0.0000408600000000, -0.0003561200000000, -0.0001439900000000 ] - [ -0.0003012100000000, 0.0012247900000000, -0.0001954100000000 ] - [ -0.0001242400000000, -0.0000190400000000, -0.0002026600000000 ] - [ -0.0001126700000000, -0.0020856400000000, -0.0000617000000000 ] - [ 0.0001437700000000, 0.0003798600000000, 0.0002001500000000 ] - [ -0.0000554200000000, 0.0001794000000000, 0.0002195200000000 ] - [ 0.0006170500000000, 0.0001167700000000, 0.0016989500000000 ] - [ -0.0050958700000000, 0.0029298400000000, 0.0138151200000000 ] - [ -0.0010439300000000, -0.0001404600000000, 0.0014734800000000 ] - [ 0.0005147500000000, 0.0001845100000000, 0.0000152300000000 ] - [ -0.0007740600000000, 0.0004186500000000, 0.0008984300000000 ] - [ 0.0003062600000000, 0.0002865800000000, -0.0000911300000000 ] - [ -0.0007074800000000, -0.0000772100000000, 0.0006283100000000 ] - [ 0.0041518900000000, -0.0058563600000000, 0.0038878800000000 ] - [ -0.0002517000000000, -0.0001352800000000, 0.0004296900000000 ] - [ 0.0001652900000000, 0.0002764400000000, 0.0001303800000000 ] - [ 0.0000698500000000, 0.0004934900000000, 0.0000632100000000 ] - [ 0.0001828800000000, -0.0002003300000000, -0.0001519000000000 ] - [ -0.0013272700000000, -0.0019273800000000, 0.0013717700000000 ] - [ 0.0005923800000000, 0.0001673800000000, 0.0002511600000000 ] - [ 0.0001413400000000, -0.0000057200000000, -0.0006826600000000 ] - [ -0.0000361200000000, 0.0002979300000000, -0.0004082800000000 ] - [ -0.0035265500000000, 0.0064928300000000, -0.0018640700000000 ] - [ -0.0006343100000000, -0.0002331500000000, -0.0009142200000000 ] - [ 0.0015250600000000, 0.0007489800000000, -0.0003479600000000 ] - [ -0.0017886000000000, 0.0011048700000000, 0.0015163600000000 ] - [ 0.0001703800000000, 0.0002559800000000, 0.0002151700000000 ] - [ -0.0003648400000000, -0.0001459800000000, 0.0003429700000000 ] - [ 0.0008731800000000, 0.0003645200000000, -0.0002952200000000 ] - [ -0.0003306800000000, 0.0007725300000000, -0.0001495800000000 ] - [ 0.0019374900000000, -0.0008876500000000, -0.0007153600000000 ] - [ -0.0005361700000000, 0.0000099000000000, 0.0006728300000000 ] - [ -0.0082315000000000, -0.0037578200000000, 0.0012462300000000 ] - [ -0.0010857400000000, 0.0006502100000000, -0.0007920200000000 ] - [ -0.0004381600000000, 0.0005733000000000, 0.0001988800000000 ] - [ -0.0004258500000000, 0.0003119600000000, 0.0001406000000000 ] - [ -0.0016506000000000, 0.0022660100000000, 0.0027843500000000 ] - [ -0.0000658800000000, -0.0006399900000000, 0.0008750400000000 ] - [ -0.0003517500000000, -0.0006430100000000, 0.0004072300000000 ] - [ -0.0002393600000000, -0.0001278100000000, 0.0005167000000000 ] - [ 0.0001908800000000, -0.0004066000000000, -0.0001289200000000 ] - [ 0.0006740800000000, -0.0003765200000000, -0.0004389700000000 ] - [ -0.0006658200000000, -0.0003812500000000, -0.0000041800000000 ] - [ 0.0067223800000000, 0.0035094100000000, 0.0006192000000000 ] - [ 0.0019814000000000, 0.0000072900000000, -0.0019064100000000 ] - [ -0.0021013200000000, -0.0000748500000000, -0.0007293400000000 ] - [ -0.0000872500000000, -0.0003119600000000, -0.0003104500000000 ] - [ -0.0004763000000000, -0.0002694400000000, -0.0000622900000000 ] - [ 0.0000385200000000, -0.0006595100000000, -0.0004695600000000 ] - [ 0.0005131600000000, 0.0008177300000000, -0.0007623200000000 ] - [ 0.0001774900000000, 0.0002848000000000, -0.0004105000000000 ] - [ 0.0001079300000000, -0.0017280900000000, -0.0009204200000000 ] - [ 0.0003211900000000, 0.0001963300000000, 0.0001510800000000 ] - [ 0.0003212000000000, 0.0000132300000000, 0.0002595200000000 ] - [ 0.0014808500000000, -0.0000593700000000, 0.0015407100000000 ] - [ -0.0030215400000000, -0.0002701400000000, 0.0024669800000000 ] - [ -0.0026263200000000, -0.0014961700000000, 0.0022719700000000 ] - [ 0.0002934400000000, 0.0000717300000000, -0.0000184100000000 ] - [ -0.0010826000000000, 0.0001906200000000, 0.0010929100000000 ] - [ 0.0000997700000000, 0.0003674600000000, -0.0000957000000000 ] - [ -0.0008328200000000, -0.0000464500000000, 0.0035154500000000 ] - [ 0.0004631300000000, 0.0002208900000000, -0.0016981800000000 ] - [ -0.0002027500000000, -0.0001171000000000, 0.0000642200000000 ] - [ 0.0001917300000000, -0.0000639100000000, -0.0001839500000000 ] - [ 0.0009100700000000, 0.0010171500000000, -0.0002196100000000 ] - [ -0.0007336200000000, 0.0000814600000000, 0.0009849000000000 ] - [ 0.0009234900000000, -0.0007010600000000, -0.0002040300000000 ] - [ -0.0007020300000000, -0.0002403300000000, 0.0007162600000000 ] - [ 0.0030835000000000, -0.0033621800000000, -0.0025188200000000 ] - [ -0.0013126300000000, -0.0000945000000000, -0.0002407900000000 ] - [ 0.0018952200000000, 0.0022678500000000, -0.0017250300000000 ] - [ -0.0013540800000000, -0.0000828100000000, -0.0000489300000000 ] - [ -0.0227859000000000, 0.0089812800000000, 0.0545320600000000 ] - [ 0.0020473500000000, -0.0000566600000000, -0.0003748500000000 ] - [ -0.0002205600000000, -0.0002048100000000, 0.0004300400000000 ] - [ 0.0002729700000000, -0.0001191300000000, -0.0000626800000000 ]- atom: 1 displacement: [ 0.0056622971587050, 0.0000000000000000, -0.0082424748035115 ] forces: - [ -0.0357548600000000, 0.0097671300000000, 0.0851756800000000 ] - [ 0.0006996900000000, -0.0002474200000000, -0.0005207800000000 ] - [ -0.0002844000000000, -0.0003348900000000, 0.0002472800000000 ] - [ 0.0000635600000000, -0.0002839800000000, -0.0001433600000000 ] - [ 0.0001578700000000, -0.0001852800000000, 0.0003657900000000 ] - [ 0.0004397800000000, -0.0017717100000000, 0.0003995600000000 ] - [ 0.0002434100000000, -0.0005211200000000, 0.0004236200000000 ] - [ 0.0002459700000000, 0.0015524500000000, 0.0002712800000000 ] - [ -0.0000211700000000, 0.0001603600000000, 0.0000175200000000 ] - [ 0.0001765100000000, 0.0003610600000000, 0.0000021400000000 ] - [ -0.0004940100000000, 0.0004251000000000, -0.0014779700000000 ] - [ 0.0053013900000000, -0.0024221800000000, -0.0137974000000000 ] - [ 0.0009269900000000, 0.0006895100000000, -0.0017004100000000 ] - [ -0.0006348700000000, 0.0003583400000000, -0.0002412200000000 ] - [ 0.0006574600000000, 0.0001178900000000, -0.0011225400000000 ] - [ -0.0004267400000000, 0.0002541800000000, -0.0001318600000000 ] - [ 0.0006898900000000, -0.0003091100000000, -0.0000386800000000 ] - [ -0.0042305400000000, 0.0055330700000000, -0.0032906800000000 ] - [ 0.0002315900000000, -0.0002554200000000, 0.0001586900000000 ] - [ -0.0001863800000000, -0.0006700500000000, 0.0004608700000000 ] - [ -0.0000436700000000, -0.0008801500000000, -0.0006558400000000 ] - [ -0.0001637200000000, -0.0001910100000000, -0.0004403900000000 ] - [ 0.0013553700000000, 0.0015305900000000, -0.0019629100000000 ] - [ -0.0005767900000000, -0.0005583800000000, -0.0008453700000000 ] - [ -0.0001212200000000, 0.0003845800000000, 0.0001027500000000 ] - [ 0.0000618400000000, 0.0000894300000000, -0.0001820200000000 ] - [ 0.0035713000000000, -0.0061599200000000, 0.0013293100000000 ] - [ 0.0006574500000000, 0.0006211300000000, 0.0003219900000000 ] - [ -0.0015684500000000, -0.0003679100000000, 0.0009180500000000 ] - [ 0.0017664100000000, -0.0007072600000000, -0.0009329300000000 ] - [ -0.0001933400000000, 0.0001318000000000, 0.0003717400000000 ] - [ 0.0003444000000000, 0.0005325900000000, 0.0002430300000000 ] - [ 0.0000257900000000, 0.0001618300000000, -0.0002380100000000 ] - [ 0.0012384100000000, -0.0002384800000000, -0.0003756100000000 ] - [ -0.0010394700000000, 0.0014295300000000, 0.0001817300000000 ] - [ 0.0014472600000000, 0.0005168500000000, -0.0012011400000000 ] - [ 0.0074179800000000, 0.0043492000000000, -0.0007082800000000 ] - [ 0.0001903800000000, -0.0001142500000000, 0.0013138000000000 ] - [ -0.0004687100000000, -0.0000448800000000, 0.0003238800000000 ] - [ -0.0004789400000000, 0.0002184200000000, 0.0003802900000000 ] - [ 0.0007526000000000, -0.0027817800000000, -0.0022578300000000 ] - [ -0.0008490100000000, 0.0001143600000000, -0.0003580800000000 ] - [ -0.0005494800000000, 0.0001084400000000, 0.0001119100000000 ] - [ -0.0006696500000000, -0.0004053200000000, 0.0000021600000000 ] - [ 0.0007173100000000, -0.0001237800000000, -0.0003937500000000 ] - [ 0.0002336500000000, -0.0001566100000000, -0.0000821800000000 ] - [ 0.0015791100000000, -0.0001495200000000, -0.0005157200000000 ] - [ -0.0058822200000000, -0.0040626500000000, -0.0011063100000000 ] - [ -0.0025725200000000, -0.0004483100000000, 0.0018275100000000 ] - [ 0.0015335400000000, -0.0003658200000000, 0.0006508100000000 ] - [ -0.0004890300000000, -0.0001232000000000, 0.0002309200000000 ] - [ -0.0000991400000000, -0.0001654200000000, -0.0000167200000000 ] - [ 0.0005362600000000, 0.0002211700000000, 0.0005486200000000 ] - [ 0.0000673700000000, -0.0012617800000000, 0.0008388000000000 ] - [ 0.0003982600000000, -0.0007199600000000, 0.0004885700000000 ] - [ 0.0004764000000000, 0.0013074500000000, 0.0010004300000000 ] - [ 0.0002594300000000, 0.0002438000000000, -0.0000753900000000 ] - [ 0.0002542900000000, 0.0004270200000000, -0.0001822900000000 ] - [ -0.0008832200000000, 0.0004919700000000, -0.0014751900000000 ] - [ 0.0033656800000000, 0.0006334100000000, -0.0023872300000000 ] - [ 0.0020541000000000, 0.0019593400000000, -0.0023399800000000 ] - [ -0.0008691600000000, 0.0003636400000000, -0.0000594800000000 ] - [ 0.0005109800000000, 0.0002342000000000, -0.0011742800000000 ] - [ -0.0006750700000000, 0.0000721600000000, 0.0000174400000000 ] - [ 0.0009155200000000, 0.0000081800000000, -0.0032894300000000 ] - [ -0.0004545700000000, -0.0002235700000000, 0.0017101000000000 ] - [ 0.0002022800000000, 0.0001207800000000, -0.0000628200000000 ] - [ -0.0001895700000000, 0.0000656400000000, 0.0001830000000000 ] - [ -0.0009088300000000, -0.0010241600000000, 0.0002132700000000 ] - [ 0.0007274400000000, -0.0000750400000000, -0.0009944900000000 ] - [ -0.0009252600000000, 0.0007061800000000, 0.0001995200000000 ] - [ 0.0007016100000000, 0.0002411600000000, -0.0007204900000000 ] - [ -0.0030908500000000, 0.0033400500000000, 0.0025360200000000 ] - [ 0.0013377900000000, 0.0001013000000000, 0.0002515900000000 ] - [ -0.0019047100000000, -0.0022548000000000, 0.0017395800000000 ] - [ 0.0013694100000000, 0.0000828600000000, 0.0000531700000000 ] - [ 0.0239034900000000, -0.0098144000000000, -0.0581064400000000 ] - [ -0.0020547800000000, 0.0000513800000000, 0.0003717900000000 ] - [ 0.0002211200000000, 0.0002168800000000, -0.0004404800000000 ] - [ -0.0002740100000000, 0.0001231300000000, 0.0000617500000000 ]- atom: 17 displacement: [ 0.0099999945531003, 0.0000000000000000, 0.0000104373351217 ] forces: - [ 0.0006043000000000, -0.0000766100000000, -0.0004970600000000 ] - [ -0.0032130800000000, 0.0005031300000000, 0.0028055300000000 ] - [ 0.0001314500000000, -0.0004389700000000, -0.0002693300000000 ] - [ -0.0003257300000000, -0.0004693200000000, -0.0000793000000000 ] - [ -0.0003199800000000, -0.0004820500000000, -0.0017774800000000 ] - [ 0.0002346100000000, -0.0002959100000000, 0.0009387900000000 ] - [ -0.0001936000000000, -0.0002391000000000, 0.0000058200000000 ] - [ 0.0003016400000000, -0.0004664000000000, 0.0004866000000000 ] - [ -0.0000928300000000, 0.0005385600000000, 0.0001640300000000 ] - [ 0.0002956000000000, -0.0000193100000000, 0.0002106900000000 ] - [ 0.0011851100000000, -0.0028751200000000, -0.0034239200000000 ] - [ 0.0012504800000000, 0.0007477200000000, 0.0001438800000000 ] - [ 0.0012958000000000, -0.0008430600000000, 0.0026911800000000 ] - [ 0.0009496500000000, 0.0009851700000000, -0.0015728200000000 ] - [ -0.0000956200000000, 0.0003050800000000, 0.0000878500000000 ] - [ 0.0001105600000000, 0.0000143900000000, -0.0004236200000000 ] - [ -0.0374810000000000, 0.0310231900000000, -0.0078544300000000 ] - [ 0.0010893300000000, -0.0002802500000000, 0.0003839800000000 ] - [ -0.0003304300000000, -0.0004628200000000, 0.0002843500000000 ] - [ 0.0003815600000000, -0.0005491800000000, 0.0003589300000000 ] - [ -0.0004355800000000, -0.0005310800000000, -0.0000937900000000 ] - [ 0.0001726800000000, -0.0001792500000000, -0.0004614300000000 ] - [ -0.0004361800000000, 0.0005923900000000, 0.0002622800000000 ] - [ 0.0001727100000000, -0.0003577300000000, -0.0004367800000000 ] - [ 0.0014412100000000, -0.0011493400000000, -0.0005861400000000 ] - [ -0.0001977500000000, 0.0012393700000000, -0.0000619400000000 ] - [ 0.0002012500000000, 0.0006445400000000, -0.0004867800000000 ] - [ 0.0042618400000000, -0.0058313300000000, 0.0021049700000000 ] - [ 0.0000269900000000, 0.0003117400000000, -0.0004474400000000 ] - [ 0.0004538500000000, 0.0006066700000000, 0.0014448500000000 ] - [ -0.0000702000000000, -0.0000417300000000, 0.0001094800000000 ] - [ 0.0000655800000000, 0.0000992100000000, 0.0004771300000000 ] - [ 0.0004673300000000, 0.0003150800000000, -0.0007589100000000 ] - [ 0.0008463400000000, 0.0000891100000000, 0.0002875800000000 ] - [ 0.0004636500000000, 0.0002241900000000, -0.0006105000000000 ] - [ 0.0006605900000000, 0.0002013600000000, 0.0002822100000000 ] - [ 0.0026285200000000, 0.0017138600000000, -0.0005999700000000 ] - [ 0.0050705100000000, -0.0005410600000000, 0.0031681800000000 ] - [ -0.0004196200000000, 0.0000238500000000, 0.0002226300000000 ] - [ -0.0006286300000000, -0.0000708600000000, 0.0002445800000000 ] - [ -0.0014070200000000, -0.0004982700000000, 0.0012347700000000 ] - [ -0.0002889300000000, -0.0000409200000000, 0.0002197800000000 ] - [ -0.0005583800000000, -0.0003725600000000, 0.0002278000000000 ] - [ -0.0003518800000000, -0.0003969400000000, 0.0003113600000000 ] - [ -0.0010613800000000, -0.0017260800000000, -0.0002348500000000 ] - [ 0.0010234900000000, -0.0000679200000000, -0.0002253300000000 ] - [ -0.0046082500000000, 0.0012817700000000, -0.0016228200000000 ] - [ 0.0017180500000000, 0.0000341600000000, -0.0001616700000000 ] - [ 0.0004364700000000, -0.0018181300000000, -0.0011737100000000 ] - [ -0.0016933100000000, -0.0000979500000000, 0.0006290700000000 ] - [ -0.0001776000000000, 0.0002323500000000, -0.0002189800000000 ] - [ -0.0004640300000000, -0.0001572900000000, 0.0000268300000000 ] - [ 0.0036915200000000, 0.0016775900000000, -0.0016299100000000 ] - [ -0.0006026000000000, -0.0000948200000000, -0.0002115800000000 ] - [ 0.0008778800000000, 0.0004062200000000, 0.0004632700000000 ] - [ 0.0000161000000000, -0.0003207900000000, -0.0000790100000000 ] - [ 0.0003775900000000, 0.0007518600000000, 0.0004434500000000 ] - [ 0.0001054500000000, 0.0002603800000000, -0.0001554500000000 ] - [ 0.0005645900000000, -0.0007760200000000, 0.0012453400000000 ] - [ -0.0007084600000000, 0.0003596100000000, -0.0009962600000000 ] - [ -0.0007882300000000, 0.0002232600000000, 0.0004080300000000 ] - [ 0.0006102700000000, -0.0007940100000000, -0.0014477800000000 ] - [ -0.0003871800000000, 0.0002625900000000, 0.0000837900000000 ] - [ -0.0000149300000000, 0.0008251900000000, -0.0004735900000000 ] - [ 0.0005990800000000, -0.0001984300000000, 0.0007693400000000 ] - [ -0.0003229300000000, -0.0001157800000000, -0.0007302700000000 ] - [ 0.0000914300000000, 0.0000627200000000, 0.0001751100000000 ] - [ -0.0000630700000000, 0.0001659800000000, -0.0001404800000000 ] - [ 0.0047178500000000, -0.0017726500000000, -0.0006690600000000 ] - [ -0.0014482400000000, -0.0010326200000000, -0.0001847600000000 ] - [ 0.0002852400000000, -0.0001066800000000, 0.0001011400000000 ] - [ -0.0006656100000000, 0.0005470700000000, 0.0000855600000000 ] - [ -0.0000551600000000, 0.0008725500000000, -0.0035511100000000 ] - [ -0.0005877300000000, -0.0005759600000000, 0.0024559100000000 ] - [ -0.0002264400000000, -0.0001578700000000, -0.0008791200000000 ] - [ -0.0000834100000000, 0.0003759100000000, 0.0005256000000000 ] - [ -0.0035213700000000, -0.0014592200000000, 0.0001818300000000 ] - [ 0.0239458100000000, -0.0210651700000000, 0.0084898100000000 ] - [ -0.0011799100000000, 0.0011051500000000, -0.0001647300000000 ] - [ 0.0016823000000000, 0.0002236000000000, 0.0001488300000000 ]- atom: 17 displacement: [ -0.0099999945531003, 0.0000000000000000, -0.0000104373351217 ] forces: - [ -0.0007269600000000, -0.0004639200000000, 0.0002814600000000 ] - [ 0.0030791600000000, -0.0010190100000000, -0.0030515700000000 ] - [ -0.0002533000000000, -0.0001011900000000, 0.0000504300000000 ] - [ 0.0002048600000000, -0.0000722300000000, -0.0001426600000000 ] - [ 0.0004480100000000, -0.0000612900000000, 0.0019992200000000 ] - [ -0.0001138100000000, -0.0002445500000000, -0.0007180500000000 ] - [ 0.0003146000000000, -0.0003012800000000, 0.0002133500000000 ] - [ -0.0001812200000000, -0.0000754000000000, -0.0002659500000000 ] - [ 0.0002113100000000, -0.0000030300000000, 0.0000548400000000 ] - [ -0.0001752000000000, 0.0005612200000000, 0.0000077000000000 ] - [ -0.0010764900000000, 0.0034038000000000, 0.0036358700000000 ] - [ -0.0011344400000000, -0.0002091600000000, 0.0000751500000000 ] - [ -0.0014212300000000, 0.0013926000000000, -0.0029313400000000 ] - [ -0.0010746900000000, -0.0004409000000000, 0.0013483300000000 ] - [ -0.0000252700000000, 0.0002353000000000, -0.0003076000000000 ] - [ -0.0002328000000000, 0.0005266900000000, 0.0002029700000000 ] - [ 0.0375907000000000, -0.0308182100000000, 0.0081487900000000 ] - [ -0.0011137900000000, -0.0001080200000000, 0.0002041900000000 ] - [ 0.0003078900000000, 0.0000737300000000, 0.0003048900000000 ] - [ -0.0004051500000000, 0.0001613500000000, 0.0002297300000000 ] - [ 0.0004613200000000, 0.0001421200000000, -0.0004939500000000 ] - [ -0.0001517300000000, -0.0002095700000000, -0.0001289000000000 ] - [ 0.0004621900000000, -0.0009823600000000, -0.0008523200000000 ] - [ -0.0001510900000000, -0.0000305700000000, -0.0001539500000000 ] - [ -0.0014290500000000, 0.0015467700000000, -0.0000005900000000 ] - [ 0.0002150000000000, -0.0008549400000000, -0.0005285000000000 ] - [ -0.0001776300000000, -0.0002598900000000, -0.0001011800000000 ] - [ -0.0042256300000000, 0.0062323800000000, -0.0026995800000000 ] - [ -0.0000498600000000, 0.0000772300000000, 0.0010383500000000 ] - [ -0.0004776400000000, -0.0002162500000000, -0.0008574700000000 ] - [ 0.0000474300000000, 0.0004303900000000, 0.0004796200000000 ] - [ -0.0000882900000000, 0.0002890200000000, 0.0001117500000000 ] - [ 0.0004369000000000, 0.0002166600000000, 0.0002398400000000 ] - [ 0.0000580900000000, 0.0004423600000000, -0.0008127000000000 ] - [ 0.0004418000000000, 0.0003088400000000, 0.0000887000000000 ] - [ 0.0002445500000000, 0.0003304000000000, -0.0008052800000000 ] - [ -0.0035550300000000, -0.0011910100000000, 0.0011299800000000 ] - [ -0.0059273300000000, 0.0010459600000000, -0.0026097000000000 ] - [ -0.0004857400000000, 0.0005093400000000, 0.0002993600000000 ] - [ -0.0002795600000000, 0.0006009600000000, 0.0002771600000000 ] - [ 0.0005122500000000, -0.0000370100000000, -0.0006986900000000 ] - [ -0.0006185400000000, -0.0004910900000000, 0.0002990900000000 ] - [ -0.0003472500000000, -0.0001605500000000, 0.0002945200000000 ] - [ -0.0005555100000000, -0.0001350500000000, 0.0002096600000000 ] - [ 0.0019775200000000, 0.0011910500000000, -0.0002898800000000 ] - [ -0.0001185500000000, -0.0004625100000000, -0.0002973700000000 ] - [ 0.0055222500000000, -0.0017906500000000, 0.0010937800000000 ] - [ -0.0008139600000000, -0.0005676100000000, -0.0003614000000000 ] - [ -0.0011080600000000, 0.0013283900000000, 0.0010327600000000 ] - [ 0.0011160100000000, -0.0003378600000000, -0.0007042000000000 ] - [ -0.0004023800000000, -0.0006702900000000, 0.0001404700000000 ] - [ -0.0001117500000000, -0.0002796600000000, -0.0001051200000000 ] - [ -0.0031138700000000, -0.0020581600000000, 0.0016614800000000 ] - [ 0.0011827300000000, -0.0003437700000000, 0.0002922900000000 ] - [ -0.0003010200000000, -0.0008452000000000, -0.0003869900000000 ] - [ 0.0005610900000000, -0.0001151300000000, 0.0001576700000000 ] - [ 0.0001975300000000, -0.0003167200000000, -0.0003681800000000 ] - [ 0.0004721700000000, 0.0001774900000000, 0.0002335800000000 ] - [ 0.0000052400000000, 0.0012161800000000, -0.0011715200000000 ] - [ 0.0012859600000000, 0.0000802900000000, 0.0010725900000000 ] - [ 0.0002136000000000, 0.0002137000000000, -0.0004922900000000 ] - [ -0.0011754100000000, 0.0012372100000000, 0.0013849900000000 ] - [ -0.0001906500000000, 0.0001749900000000, -0.0001631200000000 ] - [ -0.0005622100000000, -0.0003886700000000, 0.0003963400000000 ] - [ -0.0005981300000000, 0.0001947100000000, -0.0007770500000000 ] - [ 0.0003253500000000, 0.0001152300000000, 0.0007354500000000 ] - [ -0.0000921200000000, -0.0000610900000000, -0.0001775800000000 ] - [ 0.0000628000000000, -0.0001658700000000, 0.0001415700000000 ] - [ -0.0049748300000000, 0.0019848600000000, 0.0007611100000000 ] - [ 0.0014475700000000, 0.0010277300000000, 0.0001842800000000 ] - [ -0.0002887100000000, 0.0001058100000000, -0.0001016300000000 ] - [ 0.0006671300000000, -0.0005466000000000, -0.0000859700000000 ] - [ 0.0000402600000000, -0.0008736000000000, 0.0035597700000000 ] - [ 0.0005889200000000, 0.0005762700000000, -0.0024574100000000 ] - [ 0.0002254600000000, 0.0001602700000000, 0.0008793100000000 ] - [ 0.0000833200000000, -0.0003765800000000, -0.0005254300000000 ] - [ 0.0035348000000000, 0.0014697300000000, -0.0001839700000000 ] - [ -0.0237403100000000, 0.0202326500000000, -0.0081624600000000 ] - [ 0.0011838800000000, -0.0011122900000000, 0.0001651400000000 ] - [ -0.0016834700000000, -0.0002149000000000, -0.0001460000000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002776700000000, -0.0007992900000000, -0.0001164800000000 ] - [ 0.0010378600000000, -0.0024436900000000, -0.0062453100000000 ] - [ -0.0001418300000000, 0.0002008300000000, -0.0000932400000000 ] - [ 0.0000009300000000, 0.0007172000000000, 0.0005065600000000 ] - [ -0.0002218900000000, -0.0003426900000000, 0.0020125100000000 ] - [ 0.0000660100000000, -0.0004514900000000, -0.0003228000000000 ] - [ 0.0004282700000000, 0.0003048400000000, -0.0004717200000000 ] - [ -0.0002296100000000, 0.0001063900000000, -0.0000846100000000 ] - [ 0.0006290100000000, 0.0019110400000000, 0.0002642400000000 ] - [ -0.0001770900000000, 0.0006600800000000, 0.0000729000000000 ] - [ -0.0035399700000000, 0.0019073800000000, 0.0052801600000000 ] - [ 0.0004419500000000, 0.0000157400000000, -0.0001514400000000 ] - [ -0.0013186300000000, -0.0005040500000000, -0.0016527100000000 ] - [ 0.0013110400000000, -0.0007179700000000, -0.0002651800000000 ] - [ 0.0000786100000000, 0.0009099000000000, -0.0000880100000000 ] - [ -0.0003374900000000, 0.0009812900000000, 0.0001129400000000 ] - [ 0.0301937400000000, -0.0674299300000000, 0.0215340900000000 ] - [ -0.0000969900000000, -0.0009843500000000, 0.0003736000000000 ] - [ -0.0002790800000000, 0.0018394900000000, 0.0000996700000000 ] - [ -0.0003660000000000, 0.0006402800000000, 0.0001856400000000 ] - [ -0.0007787100000000, 0.0002420400000000, -0.0012886100000000 ] - [ 0.0001733700000000, 0.0000009000000000, -0.0001461300000000 ] - [ 0.0003481400000000, 0.0002532000000000, 0.0004163400000000 ] - [ -0.0000025900000000, 0.0000064900000000, -0.0003221900000000 ] - [ -0.0013373400000000, 0.0013718400000000, -0.0001529100000000 ] - [ 0.0010598200000000, 0.0016178300000000, 0.0004175000000000 ] - [ 0.0004643500000000, 0.0000283100000000, -0.0003106000000000 ] - [ -0.0059920500000000, 0.0100258100000000, -0.0040328100000000 ] - [ -0.0001285300000000, -0.0010276900000000, 0.0001843000000000 ] - [ -0.0004213200000000, -0.0011749200000000, -0.0001983000000000 ] - [ 0.0002246900000000, 0.0010942500000000, 0.0004604100000000 ] - [ 0.0000840100000000, 0.0010589600000000, 0.0003308200000000 ] - [ 0.0008920600000000, 0.0002813800000000, -0.0006830100000000 ] - [ 0.0003307400000000, 0.0004185900000000, -0.0002588400000000 ] - [ 0.0003708600000000, 0.0005502800000000, -0.0000398200000000 ] - [ 0.0002348200000000, 0.0005960600000000, -0.0007197300000000 ] - [ -0.0008832800000000, -0.0016407300000000, 0.0002536400000000 ] - [ -0.0042035200000000, -0.0050275100000000, -0.0006979800000000 ] - [ -0.0003111100000000, 0.0011456000000000, 0.0002719500000000 ] - [ 0.0002395300000000, 0.0016998000000000, 0.0005100600000000 ] - [ -0.0009102600000000, -0.0018604600000000, -0.0010446000000000 ] - [ -0.0000591700000000, -0.0012086200000000, 0.0003449400000000 ] - [ -0.0006078000000000, 0.0006149800000000, 0.0003193500000000 ] - [ -0.0006193600000000, 0.0003318100000000, 0.0001522000000000 ] - [ 0.0007821100000000, 0.0033333900000000, 0.0002147900000000 ] - [ 0.0004718500000000, -0.0000853800000000, -0.0002619800000000 ] - [ 0.0043635700000000, 0.0071072400000000, -0.0001370900000000 ] - [ -0.0002059700000000, -0.0005149300000000, -0.0002776200000000 ] - [ -0.0008364200000000, 0.0033063500000000, -0.0004365600000000 ] - [ 0.0005629900000000, 0.0007907200000000, -0.0004838100000000 ] - [ 0.0000757500000000, -0.0014662900000000, 0.0002511300000000 ] - [ -0.0005279200000000, -0.0009342700000000, -0.0000185400000000 ] - [ 0.0009478800000000, 0.0037872200000000, -0.0016111000000000 ] - [ 0.0006960700000000, 0.0000226700000000, 0.0000984600000000 ] - [ 0.0002740500000000, -0.0019827400000000, -0.0009027200000000 ] - [ 0.0002559400000000, -0.0005637800000000, 0.0001058300000000 ] - [ 0.0004885600000000, -0.0007492400000000, -0.0003886400000000 ] - [ 0.0001762000000000, -0.0003328400000000, -0.0000049100000000 ] - [ -0.0009306700000000, 0.0008241900000000, 0.0008462800000000 ] - [ 0.0012795900000000, 0.0007773800000000, 0.0007688700000000 ] - [ 0.0000165100000000, 0.0008378000000000, 0.0000556200000000 ] - [ -0.0014253300000000, 0.0017298800000000, -0.0021275600000000 ] - [ -0.0002814600000000, -0.0003000500000000, -0.0000937900000000 ] - [ -0.0004910200000000, -0.0012854200000000, 0.0006088200000000 ] - [ -0.0001190600000000, 0.0010015300000000, -0.0009966500000000 ] - [ 0.0000931000000000, 0.0005737000000000, 0.0006905000000000 ] - [ -0.0000064800000000, -0.0010159500000000, 0.0004134800000000 ] - [ 0.0000013500000000, -0.0005936700000000, -0.0000582300000000 ] - [ -0.0011716300000000, 0.0034721900000000, 0.0003865900000000 ] - [ -0.0006241000000000, 0.0008850500000000, -0.0002511900000000 ] - [ -0.0008142500000000, -0.0014901400000000, 0.0001240100000000 ] - [ 0.0008454700000000, -0.0010740500000000, -0.0001707400000000 ] - [ 0.0013500100000000, 0.0013544200000000, 0.0024091400000000 ] - [ -0.0007486900000000, 0.0016473900000000, -0.0005764700000000 ] - [ -0.0000006900000000, -0.0018097600000000, 0.0000522400000000 ] - [ -0.0000054900000000, -0.0015290500000000, 0.0000740800000000 ] - [ 0.0003641100000000, 0.0017255000000000, 0.0002993100000000 ] - [ -0.0194738300000000, 0.0438519600000000, -0.0123132400000000 ] - [ 0.0007012800000000, -0.0018650400000000, 0.0001742000000000 ] - [ -0.0014519200000000, -0.0053551600000000, -0.0011792800000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001581000000000, 0.0002605400000000, -0.0001025000000000 ] - [ -0.0011868400000000, 0.0019512900000000, 0.0060432300000000 ] - [ 0.0000199100000000, -0.0007419700000000, -0.0001267400000000 ] - [ -0.0001237900000000, -0.0012584500000000, -0.0007225200000000 ] - [ 0.0003451600000000, -0.0002056300000000, -0.0017951400000000 ] - [ 0.0000560000000000, -0.0000927400000000, 0.0005453300000000 ] - [ -0.0003095400000000, -0.0008437500000000, 0.0006942500000000 ] - [ 0.0003537000000000, -0.0006461100000000, 0.0003067700000000 ] - [ -0.0005047400000000, -0.0013676900000000, -0.0000463800000000 ] - [ 0.0002985700000000, -0.0001213300000000, 0.0001451800000000 ] - [ 0.0036809600000000, -0.0013550500000000, -0.0051086300000000 ] - [ -0.0003127200000000, 0.0005298700000000, 0.0003710100000000 ] - [ 0.0012025900000000, 0.0010326700000000, 0.0014385000000000 ] - [ -0.0014341700000000, 0.0012524800000000, 0.0000475200000000 ] - [ -0.0002019200000000, -0.0003671700000000, -0.0001322500000000 ] - [ 0.0002169100000000, -0.0004401700000000, -0.0003354000000000 ] - [ -0.0316203800000000, 0.0687556100000000, -0.0217113500000000 ] - [ 0.0000777900000000, 0.0005959400000000, 0.0002170300000000 ] - [ 0.0002561300000000, -0.0022258000000000, 0.0004894600000000 ] - [ 0.0003458500000000, -0.0010289600000000, 0.0004042100000000 ] - [ 0.0007951300000000, -0.0006353400000000, 0.0006941400000000 ] - [ -0.0001518100000000, -0.0003916000000000, -0.0004447900000000 ] - [ -0.0003270400000000, -0.0006290600000000, -0.0010033600000000 ] - [ 0.0000253800000000, -0.0003904100000000, -0.0002678100000000 ] - [ 0.0013583400000000, -0.0009862300000000, -0.0004365800000000 ] - [ -0.0010311200000000, -0.0012331300000000, -0.0010024700000000 ] - [ -0.0004434700000000, 0.0003650100000000, -0.0002804300000000 ] - [ 0.0060641700000000, -0.0097507900000000, 0.0034741500000000 ] - [ 0.0001058100000000, 0.0014143400000000, 0.0004039700000000 ] - [ 0.0004013400000000, 0.0015641200000000, 0.0007914400000000 ] - [ -0.0002463600000000, -0.0007058400000000, 0.0001292000000000 ] - [ -0.0001044000000000, -0.0006707200000000, 0.0002606000000000 ] - [ 0.0000168500000000, 0.0002485700000000, 0.0001575400000000 ] - [ 0.0005768900000000, 0.0001093100000000, -0.0002621800000000 ] - [ 0.0005330300000000, -0.0000131500000000, -0.0004839700000000 ] - [ 0.0006722600000000, -0.0000604700000000, 0.0002017900000000 ] - [ -0.0000020900000000, 0.0021759200000000, 0.0002635400000000 ] - [ 0.0032941800000000, 0.0056140700000000, 0.0012112500000000 ] - [ -0.0005964900000000, -0.0006145600000000, 0.0002506600000000 ] - [ -0.0011425900000000, -0.0011690700000000, 0.0000130900000000 ] - [ 0.0000091000000000, 0.0013122200000000, 0.0015883000000000 ] - [ -0.0008459500000000, 0.0006757000000000, 0.0001760000000000 ] - [ -0.0002982600000000, -0.0011473100000000, 0.0002013600000000 ] - [ -0.0002864300000000, -0.0008644400000000, 0.0003702900000000 ] - [ 0.0001178700000000, -0.0038505200000000, -0.0007345800000000 ] - [ 0.0004341900000000, -0.0004488800000000, -0.0002605600000000 ] - [ -0.0035127300000000, -0.0077351600000000, -0.0003841500000000 ] - [ 0.0011191200000000, -0.0000112400000000, -0.0002444800000000 ] - [ 0.0001962800000000, -0.0037931700000000, 0.0003114600000000 ] - [ -0.0011398100000000, -0.0012325900000000, 0.0004070700000000 ] - [ -0.0006498600000000, 0.0010292200000000, -0.0003269700000000 ] - [ -0.0000511900000000, 0.0004988700000000, -0.0000587700000000 ] - [ -0.0002581400000000, -0.0040111000000000, 0.0014939700000000 ] - [ -0.0001213000000000, -0.0004565900000000, -0.0000202600000000 ] - [ 0.0003036300000000, 0.0015472600000000, 0.0009883700000000 ] - [ 0.0003198800000000, 0.0001240000000000, -0.0000285300000000 ] - [ 0.0000895500000000, 0.0011886400000000, 0.0004643800000000 ] - [ 0.0003990000000000, 0.0007735500000000, 0.0000814500000000 ] - [ 0.0015069800000000, -0.0003991300000000, -0.0007627900000000 ] - [ -0.0007093300000000, -0.0003457500000000, -0.0006965900000000 ] - [ -0.0005929300000000, -0.0003962000000000, -0.0001343700000000 ] - [ 0.0008554500000000, -0.0012755200000000, 0.0020605900000000 ] - [ -0.0002957100000000, 0.0007360900000000, 0.0000158300000000 ] - [ -0.0000841300000000, 0.0017273900000000, -0.0006934000000000 ] - [ 0.0001238900000000, -0.0010105700000000, 0.0009904600000000 ] - [ -0.0000942900000000, -0.0005769800000000, -0.0006927700000000 ] - [ 0.0000068500000000, 0.0010158900000000, -0.0004109000000000 ] - [ -0.0000018000000000, 0.0005965300000000, 0.0000569600000000 ] - [ 0.0010103900000000, -0.0033606100000000, -0.0003331100000000 ] - [ 0.0006246200000000, -0.0008801300000000, 0.0002511400000000 ] - [ 0.0008202100000000, 0.0014916800000000, -0.0001247300000000 ] - [ -0.0008529000000000, 0.0010765700000000, 0.0001720200000000 ] - [ -0.0013561400000000, -0.0013314900000000, -0.0024205800000000 ] - [ 0.0007453000000000, -0.0016371800000000, 0.0005793800000000 ] - [ -0.0000022500000000, 0.0018021800000000, -0.0000565000000000 ] - [ 0.0000059300000000, 0.0015244300000000, -0.0000732700000000 ] - [ -0.0003804800000000, -0.0017379100000000, -0.0002988200000000 ] - [ 0.0209869700000000, -0.0457604800000000, 0.0132565300000000 ] - [ -0.0007008300000000, 0.0018699500000000, -0.0001738500000000 ] - [ 0.0014436600000000, 0.0053482200000000, 0.0011731100000000 ]- atom: 17 displacement: [ -0.0056622971587050, 0.0000000000000000, 0.0082424748035115 ] forces: - [ -0.0003935500000000, -0.0002545700000000, 0.0004735500000000 ] - [ 0.0028213200000000, -0.0039418400000000, 0.0025721000000000 ] - [ -0.0001832000000000, -0.0002332700000000, 0.0001057100000000 ] - [ 0.0001174700000000, -0.0001863100000000, -0.0002748600000000 ] - [ -0.0005493300000000, 0.0004699600000000, 0.0022849300000000 ] - [ 0.0001212000000000, -0.0003762700000000, 0.0002988500000000 ] - [ -0.0000121900000000, -0.0005917700000000, 0.0003798500000000 ] - [ 0.0000614200000000, -0.0002278500000000, 0.0001367600000000 ] - [ -0.0000544200000000, -0.0006992300000000, -0.0004489400000000 ] - [ 0.0000096900000000, 0.0003692000000000, -0.0000033900000000 ] - [ -0.0019821800000000, 0.0043042600000000, -0.0004429700000000 ] - [ 0.0000885700000000, 0.0001687500000000, -0.0000460000000000 ] - [ 0.0004653500000000, 0.0002472600000000, -0.0014461100000000 ] - [ -0.0018285500000000, -0.0001350100000000, 0.0011168600000000 ] - [ 0.0000238500000000, 0.0002712100000000, -0.0002561000000000 ] - [ -0.0002401800000000, 0.0003572700000000, 0.0000602400000000 ] - [ 0.0148038300000000, -0.0001677300000000, -0.0149859000000000 ] - [ -0.0005617600000000, -0.0000821900000000, 0.0001803700000000 ] - [ 0.0001598800000000, -0.0002009300000000, 0.0001403400000000 ] - [ -0.0001818600000000, -0.0000819700000000, 0.0002518500000000 ] - [ 0.0007221300000000, -0.0005878000000000, -0.0000116700000000 ] - [ -0.0001960000000000, -0.0001790600000000, -0.0000080200000000 ] - [ 0.0004291500000000, 0.0001779100000000, -0.0002114700000000 ] - [ -0.0002173200000000, -0.0002258600000000, -0.0000225800000000 ] - [ -0.0010460000000000, 0.0010778600000000, -0.0000669300000000 ] - [ 0.0003207900000000, 0.0001856500000000, -0.0008627500000000 ] - [ -0.0002542100000000, -0.0000756200000000, -0.0002852900000000 ] - [ -0.0004343500000000, 0.0005501700000000, -0.0001284600000000 ] - [ -0.0006463900000000, 0.0002179300000000, 0.0011991900000000 ] - [ 0.0006720200000000, 0.0003672700000000, 0.0004758800000000 ] - [ -0.0001306500000000, 0.0001928900000000, 0.0004468400000000 ] - [ 0.0000950000000000, 0.0002203900000000, 0.0003024600000000 ] - [ -0.0001832400000000, 0.0002296900000000, 0.0004628800000000 ] - [ 0.0011141400000000, 0.0002219100000000, -0.0000163200000000 ] - [ 0.0001292600000000, 0.0004401500000000, 0.0000802800000000 ] - [ 0.0007077000000000, 0.0001245800000000, -0.0002252900000000 ] - [ -0.0028998800000000, -0.0006725600000000, 0.0003242300000000 ] - [ -0.0008271000000000, 0.0008889600000000, -0.0017561100000000 ] - [ -0.0005267800000000, 0.0003478000000000, 0.0002432000000000 ] - [ -0.0003828500000000, 0.0002756500000000, 0.0001761000000000 ] - [ 0.0012905800000000, -0.0009333500000000, 0.0027381300000000 ] - [ -0.0008307200000000, -0.0001581600000000, 0.0007530100000000 ] - [ -0.0003251300000000, -0.0002878700000000, 0.0003163300000000 ] - [ -0.0005267900000000, -0.0002652200000000, 0.0003098700000000 ] - [ 0.0014299800000000, 0.0004694200000000, -0.0009812200000000 ] - [ 0.0001345900000000, -0.0003775700000000, -0.0003038200000000 ] - [ 0.0018682700000000, -0.0019641500000000, -0.0016540300000000 ] - [ -0.0000895800000000, -0.0003968200000000, -0.0003947400000000 ] - [ -0.0016666200000000, -0.0001847600000000, 0.0017939300000000 ] - [ 0.0008112600000000, -0.0004589400000000, -0.0002259200000000 ] - [ -0.0004801400000000, -0.0002275500000000, 0.0002030500000000 ] - [ -0.0000598500000000, -0.0001259400000000, -0.0000556400000000 ] - [ -0.0021998700000000, -0.0026333400000000, 0.0041415800000000 ] - [ 0.0005584000000000, -0.0002693300000000, 0.0001579700000000 ] - [ 0.0000402400000000, -0.0006893700000000, 0.0001299900000000 ] - [ 0.0003506100000000, -0.0001653800000000, 0.0000584300000000 ] - [ 0.0003890300000000, -0.0002114200000000, -0.0002314200000000 ] - [ 0.0002419900000000, 0.0002749400000000, 0.0000062300000000 ] - [ 0.0013182600000000, 0.0014056600000000, -0.0011730600000000 ] - [ 0.0001552000000000, 0.0001274600000000, 0.0001070500000000 ] - [ 0.0003136000000000, 0.0002247100000000, -0.0007760300000000 ] - [ -0.0021650100000000, -0.0008142700000000, -0.0011862800000000 ] - [ -0.0001885100000000, 0.0002301500000000, -0.0001872900000000 ] - [ -0.0004373200000000, 0.0003304100000000, 0.0000071900000000 ] - [ 0.0002867400000000, -0.0007486900000000, -0.0015418800000000 ] - [ -0.0002266200000000, 0.0001460400000000, -0.0005180800000000 ] - [ 0.0000548200000000, 0.0003484100000000, -0.0003457600000000 ] - [ -0.0000521700000000, -0.0000678100000000, -0.0000300300000000 ] - [ -0.0041374200000000, 0.0021177200000000, 0.0026185700000000 ] - [ 0.0005694900000000, 0.0002766900000000, 0.0003935500000000 ] - [ 0.0000017000000000, 0.0002377200000000, 0.0001159600000000 ] - [ 0.0001228500000000, -0.0000811300000000, 0.0000675900000000 ] - [ -0.0028315100000000, 0.0006688600000000, -0.0005265300000000 ] - [ 0.0020198000000000, 0.0000927700000000, -0.0031749800000000 ] - [ -0.0004876600000000, -0.0001647600000000, -0.0000346800000000 ] - [ 0.0004895100000000, 0.0000494300000000, -0.0006258000000000 ] - [ 0.0020228600000000, 0.0007892200000000, 0.0002233000000000 ] - [ -0.0067487600000000, 0.0011482500000000, 0.0084509200000000 ] - [ 0.0007344700000000, -0.0005631200000000, 0.0001129300000000 ] - [ -0.0008813800000000, 0.0000641900000000, 0.0010483000000000 ]- atom: 17 displacement: [ 0.0056622971587050, 0.0000000000000000, -0.0082424748035115 ] forces: - [ 0.0002705200000000, -0.0002881000000000, -0.0006952200000000 ] - [ -0.0029010500000000, 0.0033613700000000, -0.0027788600000000 ] - [ 0.0000626400000000, -0.0003059400000000, -0.0003267600000000 ] - [ -0.0002361100000000, -0.0003519500000000, 0.0000541500000000 ] - [ 0.0006694900000000, -0.0010054900000000, -0.0020556200000000 ] - [ -0.0000037700000000, -0.0001651900000000, -0.0000795300000000 ] - [ 0.0001340700000000, 0.0000506600000000, -0.0001609700000000 ] - [ 0.0000555600000000, -0.0003115300000000, 0.0000831600000000 ] - [ 0.0001752500000000, 0.0012479900000000, 0.0006755000000000 ] - [ 0.0001095400000000, 0.0001723400000000, 0.0002235600000000 ] - [ 0.0021136700000000, -0.0038065000000000, 0.0006885500000000 ] - [ 0.0000344200000000, 0.0003712200000000, 0.0002648000000000 ] - [ -0.0005804100000000, 0.0002875100000000, 0.0012260600000000 ] - [ 0.0017175100000000, 0.0006762900000000, -0.0013377500000000 ] - [ -0.0001429800000000, 0.0002717600000000, 0.0000354500000000 ] - [ 0.0001194500000000, 0.0001851200000000, -0.0002789200000000 ] - [ -0.0145757200000000, -0.0008108900000000, 0.0157536300000000 ] - [ 0.0005368700000000, -0.0003093200000000, 0.0004084300000000 ] - [ -0.0001834400000000, -0.0001836700000000, 0.0004487200000000 ] - [ 0.0001567000000000, -0.0003044300000000, 0.0003363900000000 ] - [ -0.0007043600000000, 0.0001995900000000, -0.0005782500000000 ] - [ 0.0002208000000000, -0.0002078200000000, -0.0005789400000000 ] - [ -0.0004080500000000, -0.0005656200000000, -0.0003732400000000 ] - [ 0.0002408200000000, -0.0001637700000000, -0.0005651100000000 ] - [ 0.0010624600000000, -0.0006826200000000, -0.0005203600000000 ] - [ -0.0002984700000000, 0.0001994800000000, 0.0002748300000000 ] - [ 0.0002783300000000, 0.0004624700000000, -0.0003038800000000 ] - [ 0.0004118400000000, -0.0000886600000000, -0.0004892400000000 ] - [ 0.0006236300000000, 0.0001694500000000, -0.0006112000000000 ] - [ -0.0006965900000000, 0.0000178100000000, 0.0001106100000000 ] - [ 0.0001083400000000, 0.0001987000000000, 0.0001419300000000 ] - [ -0.0001179100000000, 0.0001716000000000, 0.0002854600000000 ] - [ 0.0010912600000000, 0.0003030800000000, -0.0009868100000000 ] - [ -0.0002086000000000, 0.0003096300000000, -0.0005062100000000 ] - [ 0.0007778100000000, 0.0000895500000000, -0.0006015500000000 ] - [ 0.0001990400000000, 0.0004074300000000, -0.0002992500000000 ] - [ 0.0019784100000000, 0.0011951300000000, 0.0001946700000000 ] - [ -0.0001150900000000, -0.0003706300000000, 0.0022769900000000 ] - [ -0.0003791500000000, 0.0001857300000000, 0.0002787800000000 ] - [ -0.0005236200000000, 0.0002587800000000, 0.0003472100000000 ] - [ -0.0022128900000000, 0.0004043600000000, -0.0022319100000000 ] - [ -0.0000729800000000, -0.0003757800000000, -0.0002298000000000 ] - [ -0.0005828000000000, -0.0002410200000000, 0.0002062800000000 ] - [ -0.0003799500000000, -0.0002648300000000, 0.0002117600000000 ] - [ -0.0005184800000000, -0.0009996000000000, 0.0004591900000000 ] - [ 0.0007715900000000, -0.0001528800000000, -0.0002179300000000 ] - [ -0.0009338900000000, 0.0014615900000000, 0.0011262500000000 ] - [ 0.0009924400000000, -0.0001354100000000, -0.0001267500000000 ] - [ 0.0010834300000000, -0.0002477900000000, -0.0018752200000000 ] - [ -0.0013898100000000, 0.0000262800000000, 0.0001437200000000 ] - [ -0.0000968800000000, -0.0002126700000000, -0.0002809600000000 ] - [ -0.0005180400000000, -0.0003137900000000, -0.0000233900000000 ] - [ 0.0028599100000000, 0.0024094200000000, -0.0042185700000000 ] - [ 0.0000181800000000, -0.0001671900000000, -0.0000791600000000 ] - [ 0.0005379300000000, 0.0002485300000000, -0.0000573900000000 ] - [ 0.0002256200000000, -0.0002725500000000, 0.0000199100000000 ] - [ 0.0001874500000000, 0.0006438600000000, 0.0003089200000000 ] - [ 0.0003357500000000, 0.0001610900000000, 0.0000728000000000 ] - [ -0.0007400800000000, -0.0009562500000000, 0.0012477000000000 ] - [ 0.0004282000000000, 0.0003118500000000, -0.0000235100000000 ] - [ -0.0008874700000000, 0.0002129000000000, 0.0006989900000000 ] - [ 0.0015781200000000, 0.0012548100000000, 0.0011175900000000 ] - [ -0.0003877600000000, 0.0002059200000000, 0.0001094200000000 ] - [ -0.0001424600000000, 0.0001005900000000, -0.0000806000000000 ] - [ -0.0002856300000000, 0.0007569800000000, 0.0015467200000000 ] - [ 0.0002238500000000, -0.0001438200000000, 0.0005190200000000 ] - [ -0.0000541900000000, -0.0003530300000000, 0.0003474100000000 ] - [ 0.0000511700000000, 0.0000657300000000, 0.0000308200000000 ] - [ 0.0039593200000000, -0.0019695800000000, -0.0025813000000000 ] - [ -0.0005667900000000, -0.0002727700000000, -0.0003970400000000 ] - [ -0.0000060600000000, -0.0002424100000000, -0.0001144200000000 ] - [ -0.0001176600000000, 0.0000764000000000, -0.0000698300000000 ] - [ 0.0028441300000000, -0.0006656500000000, 0.0005270500000000 ] - [ -0.0020267300000000, -0.0000931900000000, 0.0031706500000000 ] - [ 0.0004890700000000, 0.0001586700000000, 0.0000361500000000 ] - [ -0.0004917200000000, -0.0000505000000000, 0.0006255800000000 ] - [ -0.0020146200000000, -0.0007796500000000, -0.0002173900000000 ] - [ 0.0066189700000000, -0.0009439600000000, -0.0085160900000000 ] - [ -0.0007310300000000, 0.0005553100000000, -0.0001109100000000 ] - [ 0.0008796800000000, -0.0000705400000000, -0.0010549900000000 ]- atom: 33 displacement: [ 0.0099999945531003, 0.0000000000000000, 0.0000104373351217 ] forces: - [ -0.0000377800000000, 0.0007424200000000, 0.0004217000000000 ] - [ 0.0002576300000000, -0.0007680500000000, -0.0008477300000000 ] - [ 0.0002237300000000, -0.0011931000000000, 0.0018900900000000 ] - [ 0.0004960600000000, 0.0000521500000000, -0.0009304800000000 ] - [ 0.0044714500000000, -0.0011818700000000, -0.0063985600000000 ] - [ 0.0019156200000000, 0.0000992300000000, 0.0006047700000000 ] - [ -0.0000383800000000, -0.0004276400000000, 0.0000608000000000 ] - [ 0.0002266500000000, -0.0004629900000000, 0.0002540300000000 ] - [ -0.0007414200000000, -0.0002555100000000, -0.0019079000000000 ] - [ 0.0004709700000000, 0.0005803900000000, 0.0008681400000000 ] - [ -0.0002913000000000, 0.0000921000000000, -0.0000107000000000 ] - [ 0.0002890100000000, 0.0001372600000000, 0.0005280100000000 ] - [ 0.0008710100000000, 0.0005123700000000, -0.0008300400000000 ] - [ -0.0035206400000000, -0.0008845700000000, 0.0051852000000000 ] - [ 0.0002054900000000, 0.0001127400000000, -0.0002451500000000 ] - [ -0.0003618500000000, 0.0002006700000000, -0.0000500600000000 ] - [ 0.0000050500000000, 0.0002419000000000, -0.0004679500000000 ] - [ 0.0003844600000000, -0.0003194000000000, 0.0013714400000000 ] - [ 0.0000001000000000, -0.0002743700000000, -0.0000914800000000 ] - [ 0.0001977500000000, -0.0004131200000000, 0.0007472100000000 ] - [ 0.0030966400000000, 0.0002514100000000, -0.0011257800000000 ] - [ 0.0055332800000000, 0.0035779000000000, 0.0030660900000000 ] - [ 0.0000446700000000, -0.0003369400000000, -0.0003619500000000 ] - [ -0.0001650400000000, -0.0008905500000000, -0.0003303500000000 ] - [ -0.0009430000000000, -0.0002692400000000, 0.0011852200000000 ] - [ 0.0001762000000000, 0.0005899700000000, -0.0006431200000000 ] - [ -0.0000939300000000, 0.0000365300000000, -0.0002109000000000 ] - [ 0.0001136600000000, 0.0000254400000000, -0.0003144500000000 ] - [ -0.0051038400000000, -0.0037367500000000, -0.0014948700000000 ] - [ 0.0012568000000000, 0.0008535800000000, 0.0005063500000000 ] - [ -0.0015311900000000, -0.0001474300000000, 0.0004312900000000 ] - [ 0.0005611200000000, 0.0001754000000000, 0.0002995100000000 ] - [ -0.0710089400000000, 0.0426281500000000, -0.0157124700000000 ] - [ 0.0022655900000000, 0.0001218600000000, -0.0001477500000000 ] - [ 0.0000570700000000, 0.0000598800000000, -0.0003043900000000 ] - [ 0.0010423400000000, -0.0001756700000000, -0.0002136800000000 ] - [ -0.0009600300000000, 0.0005274000000000, 0.0003593000000000 ] - [ -0.0003871900000000, 0.0001524600000000, 0.0003803800000000 ] - [ -0.0009586600000000, 0.0002252300000000, 0.0001768500000000 ] - [ -0.0003871400000000, 0.0001713300000000, 0.0002524200000000 ] - [ 0.0011716800000000, 0.0011808100000000, -0.0003318900000000 ] - [ 0.0102357500000000, -0.0070152300000000, 0.0030872200000000 ] - [ 0.0007764600000000, -0.0019410800000000, 0.0000491600000000 ] - [ -0.0005438800000000, 0.0000984700000000, 0.0002792700000000 ] - [ 0.0007065600000000, -0.0001827500000000, -0.0012022700000000 ] - [ 0.0008988100000000, 0.0000715000000000, 0.0007519900000000 ] - [ 0.0003286600000000, -0.0004057800000000, -0.0004788700000000 ] - [ 0.0006243300000000, -0.0003965900000000, 0.0000600800000000 ] - [ -0.0005438000000000, -0.0004044700000000, 0.0002095600000000 ] - [ -0.0000408000000000, 0.0008215400000000, -0.0008696200000000 ] - [ -0.0008674700000000, 0.0000806100000000, 0.0005139900000000 ] - [ 0.0003879800000000, -0.0012495700000000, -0.0009696200000000 ] - [ 0.0008697000000000, -0.0016385900000000, 0.0033591000000000 ] - [ -0.0012090700000000, -0.0005642800000000, -0.0012937100000000 ] - [ 0.0004873200000000, 0.0001840600000000, 0.0002805100000000 ] - [ 0.0001212900000000, -0.0000721100000000, -0.0001150800000000 ] - [ 0.0023749400000000, -0.0013280300000000, 0.0010750200000000 ] - [ -0.0006784200000000, 0.0004458200000000, -0.0004139700000000 ] - [ 0.0005877100000000, 0.0008812200000000, 0.0005644900000000 ] - [ -0.0000616600000000, 0.0001702200000000, -0.0001256200000000 ] - [ 0.0027118400000000, 0.0001279300000000, 0.0007935900000000 ] - [ -0.0018987800000000, 0.0002611700000000, 0.0007326400000000 ] - [ -0.0000185600000000, 0.0008084700000000, -0.0003094000000000 ] - [ -0.0004774400000000, 0.0002427100000000, 0.0000488400000000 ] - [ 0.0008031900000000, -0.0004867600000000, 0.0001111600000000 ] - [ -0.0009218100000000, 0.0010140500000000, 0.0001033100000000 ] - [ 0.0044340900000000, -0.0037371600000000, -0.0008817700000000 ] - [ -0.0012291700000000, -0.0007977000000000, 0.0000809700000000 ] - [ 0.0005061300000000, -0.0000065400000000, 0.0012199200000000 ] - [ -0.0003258900000000, -0.0002586900000000, -0.0011777100000000 ] - [ 0.0000466200000000, 0.0001319100000000, 0.0001690000000000 ] - [ -0.0000596700000000, 0.0001494000000000, -0.0001743400000000 ] - [ -0.0055212600000000, -0.0018481100000000, 0.0002864600000000 ] - [ 0.0494874000000000, -0.0268193200000000, 0.0099113100000000 ] - [ -0.0013695100000000, 0.0009611900000000, -0.0001754000000000 ] - [ 0.0010596800000000, 0.0005959600000000, 0.0001634900000000 ] - [ -0.0000860400000000, -0.0002448100000000, -0.0014271000000000 ] - [ 0.0001437500000000, 0.0002816500000000, 0.0008318900000000 ] - [ -0.0000455000000000, 0.0004884600000000, -0.0029335100000000 ] - [ -0.0004972000000000, -0.0000301300000000, 0.0022478800000000 ]- atom: 33 displacement: [ -0.0099999945531003, 0.0000000000000000, -0.0000104373351217 ] forces: - [ -0.0000841100000000, -0.0012835200000000, -0.0006390300000000 ] - [ -0.0003808800000000, 0.0002241400000000, 0.0006245100000000 ] - [ -0.0003397300000000, 0.0006528700000000, -0.0021112400000000 ] - [ -0.0006249900000000, -0.0005935100000000, 0.0007089100000000 ] - [ -0.0043227900000000, 0.0006357100000000, 0.0065443800000000 ] - [ -0.0017972000000000, -0.0006431400000000, -0.0003915600000000 ] - [ 0.0001572700000000, -0.0001165600000000, 0.0001601400000000 ] - [ -0.0001051200000000, -0.0000792400000000, -0.0000347000000000 ] - [ 0.0008731600000000, 0.0007869200000000, 0.0021090000000000 ] - [ -0.0003499300000000, -0.0000382200000000, -0.0006425300000000 ] - [ 0.0004115300000000, 0.0004474500000000, 0.0002297200000000 ] - [ -0.0001679400000000, 0.0004010700000000, -0.0003047400000000 ] - [ -0.0009927200000000, 0.0000278000000000, 0.0006139600000000 ] - [ 0.0033487900000000, 0.0014435200000000, -0.0053880100000000 ] - [ -0.0003286900000000, 0.0004272300000000, 0.0000275400000000 ] - [ 0.0002384500000000, 0.0003370400000000, -0.0001708300000000 ] - [ -0.0000283900000000, -0.0006292500000000, 0.0010571400000000 ] - [ -0.0004060900000000, -0.0000706100000000, -0.0007766800000000 ] - [ -0.0000224200000000, -0.0001159400000000, 0.0006824300000000 ] - [ -0.0002198000000000, 0.0000220100000000, -0.0001561000000000 ] - [ -0.0030886700000000, -0.0006340300000000, 0.0005452600000000 ] - [ -0.0054655100000000, -0.0039205300000000, -0.0036190500000000 ] - [ -0.0000228600000000, -0.0000519400000000, -0.0002274000000000 ] - [ 0.0001825100000000, 0.0004961200000000, -0.0002601200000000 ] - [ 0.0009767100000000, 0.0006516000000000, -0.0017509700000000 ] - [ -0.0001564200000000, -0.0001988200000000, 0.0000491500000000 ] - [ 0.0001162200000000, 0.0003482000000000, -0.0003776200000000 ] - [ -0.0000924600000000, 0.0003599300000000, -0.0002757000000000 ] - [ 0.0050248500000000, 0.0041405800000000, 0.0020676100000000 ] - [ -0.0012777300000000, -0.0004678300000000, 0.0000826600000000 ] - [ 0.0015068900000000, 0.0005135500000000, 0.0001563600000000 ] - [ -0.0005840400000000, 0.0002132100000000, 0.0002901200000000 ] - [ 0.0699875700000000, -0.0404250500000000, 0.0145507200000000 ] - [ -0.0013603200000000, 0.0004129500000000, -0.0003750500000000 ] - [ 0.0008488800000000, 0.0004698600000000, -0.0002175900000000 ] - [ -0.0001361700000000, 0.0007050400000000, -0.0003083000000000 ] - [ 0.0000546300000000, 0.0000062500000000, 0.0001652100000000 ] - [ -0.0005201900000000, 0.0003785000000000, 0.0001406100000000 ] - [ 0.0000545200000000, 0.0003028400000000, 0.0003506800000000 ] - [ -0.0005218700000000, 0.0003591600000000, 0.0002675700000000 ] - [ -0.0020779800000000, -0.0017220600000000, 0.0008576600000000 ] - [ -0.0110168900000000, 0.0064242400000000, -0.0025413700000000 ] - [ -0.0016829800000000, 0.0014086700000000, 0.0004740400000000 ] - [ -0.0003667500000000, -0.0006320200000000, 0.0002420000000000 ] - [ 0.0001987100000000, -0.0003474600000000, 0.0006822600000000 ] - [ 0.0000083100000000, -0.0006007200000000, -0.0012725900000000 ] - [ 0.0005760100000000, -0.0001279600000000, -0.0000428200000000 ] - [ 0.0002812900000000, -0.0001369700000000, -0.0005814100000000 ] - [ -0.0000354200000000, -0.0000319700000000, -0.0002889900000000 ] - [ -0.0005331600000000, -0.0012541000000000, 0.0007876700000000 ] - [ 0.0002890600000000, -0.0005203100000000, -0.0005959000000000 ] - [ -0.0009548900000000, 0.0008149400000000, 0.0008983800000000 ] - [ -0.0003232500000000, 0.0011917600000000, -0.0032642300000000 ] - [ 0.0017786900000000, 0.0001214500000000, 0.0013620400000000 ] - [ 0.0000877300000000, -0.0006200500000000, -0.0002022300000000 ] - [ 0.0004555000000000, -0.0003635800000000, 0.0001926600000000 ] - [ -0.0017536600000000, 0.0017981400000000, -0.0010378400000000 ] - [ 0.0012557100000000, -0.0000124200000000, 0.0004954800000000 ] - [ -0.0000090800000000, -0.0004425400000000, -0.0004857100000000 ] - [ 0.0006368200000000, 0.0002684200000000, 0.0002047100000000 ] - [ -0.0033575600000000, 0.0002187200000000, -0.0009700200000000 ] - [ 0.0013151700000000, 0.0001742100000000, -0.0008031800000000 ] - [ -0.0005623900000000, -0.0003689000000000, 0.0002311200000000 ] - [ -0.0000992200000000, 0.0001959000000000, -0.0001260000000000 ] - [ -0.0008073900000000, 0.0004857300000000, -0.0001104800000000 ] - [ 0.0009173100000000, -0.0010058200000000, -0.0001021700000000 ] - [ -0.0045447000000000, 0.0039574400000000, 0.0009291200000000 ] - [ 0.0012279500000000, 0.0007913600000000, -0.0000790300000000 ] - [ -0.0005017200000000, 0.0000011800000000, -0.0012244500000000 ] - [ 0.0003260300000000, 0.0002561500000000, 0.0011792300000000 ] - [ -0.0000474800000000, -0.0001299100000000, -0.0001704600000000 ] - [ 0.0000585700000000, -0.0001481700000000, 0.0001755000000000 ] - [ 0.0055311000000000, 0.0018558000000000, -0.0002888400000000 ] - [ -0.0474305600000000, 0.0250300800000000, -0.0092151900000000 ] - [ 0.0013662300000000, -0.0009603600000000, 0.0001749500000000 ] - [ -0.0010516800000000, -0.0005804500000000, -0.0001584900000000 ] - [ 0.0000814600000000, 0.0002475600000000, 0.0014216600000000 ] - [ -0.0001443200000000, -0.0002791200000000, -0.0008271500000000 ] - [ 0.0000293100000000, -0.0004817000000000, 0.0029209200000000 ] - [ 0.0004951900000000, 0.0000295100000000, -0.0022373500000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002862200000000, 0.0004601500000000, 0.0002540800000000 ] - [ -0.0003681700000000, 0.0000733400000000, 0.0002947500000000 ] - [ -0.0009259200000000, 0.0000980300000000, -0.0021172600000000 ] - [ 0.0006018600000000, -0.0002705100000000, 0.0000362400000000 ] - [ -0.0018720200000000, -0.0030085300000000, 0.0037121000000000 ] - [ 0.0004226700000000, -0.0011159000000000, -0.0001080500000000 ] - [ 0.0002405000000000, 0.0005350400000000, -0.0001419500000000 ] - [ -0.0001028000000000, 0.0002514400000000, -0.0000586600000000 ] - [ -0.0002898400000000, 0.0001050900000000, 0.0029342200000000 ] - [ 0.0000070000000000, -0.0001495500000000, -0.0003833500000000 ] - [ 0.0003068300000000, 0.0008732700000000, -0.0001777700000000 ] - [ -0.0000872400000000, 0.0006765100000000, 0.0001761600000000 ] - [ -0.0001847200000000, -0.0000767700000000, -0.0000532400000000 ] - [ -0.0001994200000000, 0.0004323200000000, -0.0047926400000000 ] - [ -0.0002550300000000, 0.0005956100000000, -0.0000703400000000 ] - [ 0.0001179200000000, 0.0009290900000000, 0.0001470000000000 ] - [ 0.0000373500000000, -0.0001740900000000, 0.0002829600000000 ] - [ -0.0001888400000000, -0.0000377300000000, 0.0001200400000000 ] - [ -0.0000520400000000, 0.0000832900000000, 0.0004806200000000 ] - [ -0.0000740100000000, 0.0001298700000000, 0.0000798200000000 ] - [ -0.0014390900000000, -0.0021110200000000, -0.0001599700000000 ] - [ 0.0007945200000000, -0.0055168400000000, -0.0005162800000000 ] - [ 0.0002538800000000, 0.0006875700000000, -0.0002253400000000 ] - [ 0.0003481000000000, 0.0012422700000000, -0.0000729100000000 ] - [ -0.0002158200000000, -0.0014014900000000, -0.0012562800000000 ] - [ 0.0002357500000000, -0.0007524400000000, -0.0000087400000000 ] - [ -0.0000948200000000, 0.0010749400000000, -0.0003966000000000 ] - [ -0.0001199500000000, 0.0007918500000000, -0.0003852200000000 ] - [ -0.0015284300000000, 0.0075624600000000, 0.0013123400000000 ] - [ -0.0003119400000000, -0.0000583300000000, 0.0002471000000000 ] - [ 0.0014542100000000, 0.0037960600000000, 0.0004058400000000 ] - [ -0.0002092300000000, 0.0003733800000000, 0.0002961400000000 ] - [ 0.0416494700000000, -0.0499455100000000, 0.0022506600000000 ] - [ 0.0003066200000000, -0.0003603600000000, -0.0002526500000000 ] - [ 0.0002484600000000, 0.0015931700000000, -0.0003145500000000 ] - [ 0.0000117300000000, 0.0009542000000000, -0.0003167100000000 ] - [ -0.0004130000000000, 0.0006072600000000, 0.0009081800000000 ] - [ -0.0003574200000000, 0.0004325600000000, 0.0000951500000000 ] - [ -0.0007146900000000, 0.0006020700000000, -0.0004758900000000 ] - [ -0.0003420300000000, 0.0004288400000000, 0.0004451900000000 ] - [ 0.0010023500000000, -0.0005315000000000, -0.0000361000000000 ] - [ -0.0071732900000000, 0.0045704700000000, -0.0015494800000000 ] - [ -0.0021349700000000, 0.0019078700000000, 0.0005028600000000 ] - [ -0.0000871300000000, 0.0001051100000000, 0.0003656500000000 ] - [ 0.0003715400000000, -0.0010196400000000, -0.0002727700000000 ] - [ 0.0001175300000000, -0.0011060700000000, -0.0004910600000000 ] - [ 0.0005920200000000, 0.0002563200000000, -0.0001407700000000 ] - [ 0.0005824800000000, 0.0003536800000000, -0.0003182400000000 ] - [ -0.0002935000000000, -0.0004856500000000, -0.0000675200000000 ] - [ -0.0001559300000000, -0.0013580900000000, 0.0007061000000000 ] - [ 0.0001666900000000, -0.0001172200000000, -0.0002044500000000 ] - [ -0.0013812500000000, -0.0003606400000000, -0.0010744000000000 ] - [ -0.0005741300000000, 0.0020912900000000, 0.0006079600000000 ] - [ 0.0009031500000000, 0.0007439300000000, 0.0005367200000000 ] - [ 0.0002483300000000, -0.0011558300000000, -0.0002160900000000 ] - [ 0.0002865400000000, -0.0007769700000000, 0.0000382900000000 ] - [ -0.0018547700000000, 0.0007870900000000, 0.0019993000000000 ] - [ 0.0008051000000000, 0.0006839900000000, 0.0001838600000000 ] - [ 0.0005752400000000, -0.0011152400000000, -0.0005821900000000 ] - [ 0.0002061200000000, -0.0002219400000000, 0.0001038800000000 ] - [ 0.0010985400000000, 0.0053075100000000, 0.0023190500000000 ] - [ 0.0003467400000000, 0.0006536900000000, -0.0004620600000000 ] - [ -0.0001527500000000, -0.0010218300000000, 0.0004184900000000 ] - [ -0.0003839000000000, -0.0002378200000000, -0.0000461100000000 ] - [ -0.0008509500000000, -0.0014660600000000, 0.0002743600000000 ] - [ 0.0005652900000000, -0.0008823800000000, -0.0000839100000000 ] - [ -0.0049390500000000, 0.0091977000000000, 0.0016982400000000 ] - [ -0.0001536300000000, 0.0004440600000000, -0.0000950500000000 ] - [ 0.0000015900000000, 0.0008308800000000, -0.0005297600000000 ] - [ 0.0000090800000000, 0.0006916900000000, 0.0005185500000000 ] - [ -0.0000303700000000, -0.0006852600000000, 0.0000636500000000 ] - [ 0.0000001200000000, -0.0005509900000000, -0.0000237900000000 ] - [ -0.0000492200000000, 0.0024365300000000, 0.0003147200000000 ] - [ -0.0249322500000000, 0.0285261000000000, -0.0068013900000000 ] - [ 0.0012028400000000, -0.0019242400000000, 0.0002096700000000 ] - [ -0.0014345700000000, -0.0038710500000000, -0.0005610600000000 ] - [ 0.0000156300000000, -0.0015963500000000, -0.0005022300000000 ] - [ -0.0000953000000000, -0.0010390200000000, -0.0000159100000000 ] - [ 0.0005991000000000, 0.0008238300000000, 0.0024825800000000 ] - [ 0.0000043000000000, 0.0007014700000000, -0.0014637800000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004082200000000, -0.0009985100000000, -0.0004724300000000 ] - [ 0.0002470400000000, -0.0006134600000000, -0.0005142300000000 ] - [ 0.0008009300000000, -0.0006462700000000, 0.0018842100000000 ] - [ -0.0007210700000000, -0.0002752100000000, -0.0002560300000000 ] - [ 0.0019654600000000, 0.0024839000000000, -0.0034868900000000 ] - [ -0.0002950800000000, 0.0005712800000000, 0.0003284200000000 ] - [ -0.0001164800000000, -0.0010763800000000, 0.0003597600000000 ] - [ 0.0002231500000000, -0.0007925200000000, 0.0002769400000000 ] - [ 0.0004132300000000, 0.0004192600000000, -0.0027080400000000 ] - [ 0.0001144100000000, 0.0006839700000000, 0.0006021400000000 ] - [ -0.0001855500000000, -0.0003317100000000, 0.0004000400000000 ] - [ 0.0002090000000000, -0.0001360400000000, 0.0000447500000000 ] - [ 0.0000640000000000, 0.0006158900000000, -0.0001666100000000 ] - [ 0.0000729000000000, 0.0001240000000000, 0.0045784900000000 ] - [ 0.0001312700000000, -0.0000565800000000, -0.0001474800000000 ] - [ -0.0002387000000000, -0.0003888700000000, -0.0003625800000000 ] - [ -0.0000596500000000, -0.0002099400000000, 0.0003047400000000 ] - [ 0.0001664800000000, -0.0003502400000000, 0.0004702200000000 ] - [ 0.0000311300000000, -0.0004761300000000, 0.0001117400000000 ] - [ 0.0000533100000000, -0.0005229600000000, 0.0005103000000000 ] - [ 0.0014649700000000, 0.0017066400000000, -0.0004306200000000 ] - [ -0.0007916700000000, 0.0051258400000000, -0.0000780700000000 ] - [ -0.0002323900000000, -0.0010724100000000, -0.0003631200000000 ] - [ -0.0003230200000000, -0.0016273700000000, -0.0005144200000000 ] - [ 0.0002433700000000, 0.0017720600000000, 0.0006813200000000 ] - [ -0.0002131300000000, 0.0011325000000000, -0.0005812700000000 ] - [ 0.0001159900000000, -0.0006862600000000, -0.0001950900000000 ] - [ 0.0001414000000000, -0.0004035700000000, -0.0002050600000000 ] - [ 0.0015481000000000, -0.0072789700000000, -0.0007312500000000 ] - [ 0.0002912800000000, 0.0004460600000000, 0.0003433100000000 ] - [ -0.0014642500000000, -0.0033868500000000, 0.0001830100000000 ] - [ 0.0001852700000000, 0.0000102500000000, 0.0002933700000000 ] - [ -0.0413849500000000, 0.0507157200000000, -0.0030475200000000 ] - [ 0.0005997700000000, 0.0008879700000000, -0.0002689200000000 ] - [ 0.0006565700000000, -0.0010577200000000, -0.0002071500000000 ] - [ 0.0008922400000000, -0.0004210700000000, -0.0002055700000000 ] - [ -0.0004924300000000, -0.0000729100000000, -0.0003860400000000 ] - [ -0.0005479300000000, 0.0000997900000000, 0.0004267200000000 ] - [ -0.0001930300000000, -0.0000752900000000, 0.0009942800000000 ] - [ -0.0005648300000000, 0.0000987200000000, 0.0000769400000000 ] - [ -0.0019044400000000, 0.0000028000000000, 0.0005580700000000 ] - [ 0.0062617600000000, -0.0051277600000000, 0.0020697300000000 ] - [ 0.0012151600000000, -0.0024250000000000, 0.0000222700000000 ] - [ -0.0008147800000000, -0.0006415000000000, 0.0001575500000000 ] - [ 0.0005344200000000, 0.0004790200000000, -0.0002500600000000 ] - [ 0.0007881700000000, 0.0005670400000000, -0.0000316500000000 ] - [ 0.0003156400000000, -0.0007871800000000, -0.0003809300000000 ] - [ 0.0003248900000000, -0.0008850800000000, -0.0002033100000000 ] - [ -0.0002836200000000, 0.0000421600000000, -0.0000105100000000 ] - [ -0.0004211800000000, 0.0009144400000000, -0.0007867100000000 ] - [ -0.0007405600000000, -0.0003185500000000, 0.0001240200000000 ] - [ 0.0008001700000000, -0.0000728200000000, 0.0009916500000000 ] - [ 0.0011361400000000, -0.0025388900000000, -0.0005061500000000 ] - [ -0.0003261200000000, -0.0011837100000000, -0.0004589900000000 ] - [ 0.0003286100000000, 0.0007123100000000, 0.0002907700000000 ] - [ 0.0002899500000000, 0.0003363000000000, 0.0000390500000000 ] - [ 0.0024488700000000, -0.0003056300000000, -0.0019430500000000 ] - [ -0.0002265300000000, -0.0002447000000000, -0.0001047200000000 ] - [ 0.0000000400000000, 0.0015489500000000, 0.0006642900000000 ] - [ 0.0003708900000000, 0.0006535400000000, -0.0000255500000000 ] - [ -0.0017819700000000, -0.0049660500000000, -0.0025375400000000 ] - [ -0.0009213800000000, -0.0002200700000000, 0.0003845600000000 ] - [ -0.0004225200000000, 0.0014516700000000, -0.0004913800000000 ] - [ -0.0001937400000000, 0.0006724500000000, -0.0000311600000000 ] - [ 0.0008560000000000, 0.0014610400000000, -0.0002755400000000 ] - [ -0.0005662000000000, 0.0008767700000000, 0.0000839000000000 ] - [ 0.0045921000000000, -0.0087592000000000, -0.0015867900000000 ] - [ 0.0001539200000000, -0.0004421800000000, 0.0000945800000000 ] - [ -0.0000008500000000, -0.0008352300000000, 0.0005250800000000 ] - [ -0.0000084300000000, -0.0006942400000000, -0.0005169700000000 ] - [ 0.0000299900000000, 0.0006816200000000, -0.0000626900000000 ] - [ -0.0000001900000000, 0.0005476500000000, 0.0000235700000000 ] - [ 0.0000378600000000, -0.0024385800000000, -0.0003137300000000 ] - [ 0.0260255100000000, -0.0288773600000000, 0.0070921900000000 ] - [ -0.0011922800000000, 0.0019134400000000, -0.0002079800000000 ] - [ 0.0014226900000000, 0.0038540700000000, 0.0005558200000000 ] - [ -0.0000152700000000, 0.0015847800000000, 0.0005017900000000 ] - [ 0.0000961200000000, 0.0010262600000000, 0.0000164900000000 ] - [ -0.0006028700000000, -0.0008069100000000, -0.0024758900000000 ] - [ -0.0000049000000000, -0.0006923200000000, 0.0014636100000000 ]- atom: 33 displacement: [ -0.0056622971587050, 0.0000000000000000, 0.0082424748035115 ] forces: - [ 0.0001719800000000, -0.0000253800000000, -0.0002690800000000 ] - [ -0.0003506600000000, 0.0000329100000000, 0.0003472000000000 ] - [ 0.0003866000000000, -0.0004216600000000, -0.0012735700000000 ] - [ -0.0011122100000000, -0.0005088400000000, 0.0007886800000000 ] - [ -0.0059301200000000, 0.0021557400000000, 0.0023129600000000 ] - [ 0.0000419100000000, -0.0005085100000000, -0.0005207800000000 ] - [ 0.0000575600000000, -0.0002508900000000, 0.0000365300000000 ] - [ 0.0000603400000000, -0.0001738900000000, -0.0000278600000000 ] - [ -0.0002800600000000, 0.0020325600000000, 0.0032307300000000 ] - [ -0.0001078900000000, 0.0000906600000000, 0.0003424700000000 ] - [ 0.0001288100000000, 0.0001599200000000, 0.0002357400000000 ] - [ -0.0000556700000000, 0.0003592800000000, 0.0001409500000000 ] - [ -0.0006501000000000, 0.0001576400000000, 0.0005139600000000 ] - [ 0.0041106400000000, -0.0018482500000000, -0.0007264400000000 ] - [ -0.0002662500000000, 0.0003357100000000, 0.0000632800000000 ] - [ 0.0001700400000000, 0.0004691800000000, -0.0002818500000000 ] - [ -0.0004343000000000, -0.0007931800000000, 0.0011715400000000 ] - [ 0.0002177500000000, -0.0001217000000000, 0.0002424100000000 ] - [ -0.0003076400000000, 0.0000357900000000, 0.0006567500000000 ] - [ 0.0003174200000000, -0.0004498300000000, 0.0003831900000000 ] - [ -0.0024621300000000, -0.0004397000000000, -0.0002493600000000 ] - [ -0.0007347400000000, -0.0015373700000000, -0.0025719600000000 ] - [ -0.0000402600000000, -0.0001216200000000, -0.0002966700000000 ] - [ 0.0000952600000000, -0.0000051700000000, -0.0003701100000000 ] - [ 0.0013426400000000, -0.0006315700000000, 0.0019011800000000 ] - [ -0.0001154700000000, 0.0000406400000000, 0.0003715500000000 ] - [ 0.0000422600000000, 0.0003310700000000, -0.0003057200000000 ] - [ -0.0000058300000000, 0.0001989200000000, -0.0002061000000000 ] - [ 0.0017357300000000, 0.0023397700000000, -0.0008512100000000 ] - [ -0.0006482800000000, -0.0001677400000000, 0.0000968800000000 ] - [ 0.0008714700000000, -0.0000121700000000, -0.0004872700000000 ] - [ -0.0003064000000000, 0.0002060200000000, 0.0002694400000000 ] - [ 0.0279535300000000, -0.0210991200000000, -0.0075856300000000 ] - [ -0.0004817700000000, 0.0003552800000000, -0.0004094900000000 ] - [ 0.0006410900000000, 0.0003389100000000, -0.0003671800000000 ] - [ 0.0001577000000000, 0.0004704000000000, -0.0002869300000000 ] - [ -0.0002393000000000, 0.0007247800000000, 0.0006014700000000 ] - [ -0.0004972800000000, 0.0001771400000000, 0.0004559300000000 ] - [ -0.0000878700000000, -0.0002441800000000, 0.0007037200000000 ] - [ -0.0003916100000000, 0.0004572400000000, 0.0005286800000000 ] - [ -0.0018661000000000, -0.0013372400000000, -0.0000694300000000 ] - [ -0.0041762200000000, 0.0020657300000000, -0.0002670100000000 ] - [ -0.0013253700000000, 0.0008815300000000, 0.0003266600000000 ] - [ -0.0003881400000000, -0.0003871300000000, 0.0001609400000000 ] - [ -0.0004690700000000, -0.0003007500000000, 0.0008366800000000 ] - [ 0.0010342100000000, -0.0002673700000000, -0.0002538900000000 ] - [ 0.0003432700000000, -0.0002859200000000, -0.0001076900000000 ] - [ 0.0006200200000000, -0.0001441700000000, -0.0002606000000000 ] - [ 0.0000108400000000, -0.0000901400000000, -0.0002761100000000 ] - [ -0.0006533000000000, -0.0001945500000000, 0.0002535300000000 ] - [ 0.0003626300000000, -0.0004316000000000, -0.0005901400000000 ] - [ -0.0013913000000000, -0.0005559500000000, -0.0000630200000000 ] - [ 0.0021516000000000, 0.0014514000000000, -0.0033249600000000 ] - [ 0.0005511500000000, -0.0001675300000000, 0.0002085600000000 ] - [ 0.0002377400000000, -0.0004996200000000, -0.0000686400000000 ] - [ 0.0003250700000000, -0.0002464000000000, 0.0000205200000000 ] - [ 0.0006113500000000, 0.0026506400000000, -0.0004223800000000 ] - [ 0.0004837400000000, 0.0001503400000000, 0.0002682300000000 ] - [ 0.0003033000000000, -0.0002787400000000, -0.0001129100000000 ] - [ 0.0002945000000000, 0.0002232400000000, 0.0001083600000000 ] - [ -0.0009187700000000, 0.0013931400000000, 0.0030136600000000 ] - [ 0.0008155700000000, 0.0000934300000000, -0.0004280000000000 ] - [ -0.0005106000000000, 0.0000827900000000, 0.0002673300000000 ] - [ -0.0001222700000000, 0.0002455000000000, -0.0001139100000000 ] - [ -0.0003504500000000, 0.0003536900000000, 0.0003604200000000 ] - [ 0.0003530100000000, -0.0003674600000000, -0.0000188600000000 ] - [ -0.0037603700000000, 0.0039992200000000, 0.0024111100000000 ] - [ 0.0005333000000000, 0.0002954600000000, 0.0000657900000000 ] - [ 0.0005430000000000, -0.0003990800000000, -0.0017298500000000 ] - [ -0.0004229100000000, 0.0001140400000000, -0.0002346700000000 ] - [ 0.0001404500000000, 0.0000776200000000, -0.0001981300000000 ] - [ -0.0001137700000000, -0.0000951700000000, 0.0000152600000000 ] - [ 0.0032694700000000, 0.0011233100000000, 0.0007756600000000 ] - [ -0.0193469900000000, 0.0088053600000000, 0.0052615100000000 ] - [ 0.0008338500000000, -0.0005645500000000, 0.0001675700000000 ] - [ -0.0004542600000000, -0.0001260800000000, 0.0004352300000000 ] - [ -0.0003866200000000, -0.0005039800000000, -0.0001246600000000 ] - [ 0.0001857500000000, 0.0002580600000000, -0.0008727700000000 ] - [ -0.0017750700000000, 0.0014588000000000, -0.0004565200000000 ] - [ 0.0014308500000000, -0.0005886400000000, -0.0032709100000000 ]- atom: 33 displacement: [ 0.0056622971587050, 0.0000000000000000, -0.0082424748035115 ] forces: - [ -0.0002914700000000, -0.0005119000000000, 0.0000502300000000 ] - [ 0.0002267600000000, -0.0005745100000000, -0.0005628800000000 ] - [ -0.0005070000000000, -0.0001223400000000, 0.0010538200000000 ] - [ 0.0009923700000000, -0.0000301900000000, -0.0010042800000000 ] - [ 0.0061390700000000, -0.0027432600000000, -0.0021018500000000 ] - [ 0.0000837400000000, -0.0000339900000000, 0.0007354800000000 ] - [ 0.0000619300000000, -0.0002887400000000, 0.0001847000000000 ] - [ 0.0000605900000000, -0.0003665700000000, 0.0002468300000000 ] - [ 0.0004032000000000, -0.0014745600000000, -0.0029945300000000 ] - [ 0.0002254500000000, 0.0004482700000000, -0.0001246200000000 ] - [ -0.0000062800000000, 0.0003802400000000, -0.0000176500000000 ] - [ 0.0001740500000000, 0.0001824400000000, 0.0000790500000000 ] - [ 0.0005232000000000, 0.0003815600000000, -0.0007350200000000 ] - [ -0.0042057300000000, 0.0023789100000000, 0.0004930300000000 ] - [ 0.0001428900000000, 0.0002063700000000, -0.0002834700000000 ] - [ -0.0002907700000000, 0.0000723400000000, 0.0000601600000000 ] - [ 0.0004101700000000, 0.0003941200000000, -0.0005768600000000 ] - [ -0.0002403500000000, -0.0002662300000000, 0.0003455900000000 ] - [ 0.0002832900000000, -0.0004207300000000, -0.0000676200000000 ] - [ -0.0003411700000000, 0.0000617100000000, 0.0002051800000000 ] - [ 0.0024673000000000, 0.0000519100000000, -0.0003452400000000 ] - [ 0.0007276200000000, 0.0011327800000000, 0.0019755300000000 ] - [ 0.0000625100000000, -0.0002654600000000, -0.0002934000000000 ] - [ -0.0000737300000000, -0.0003797900000000, -0.0002197100000000 ] - [ -0.0013324300000000, 0.0010194600000000, -0.0025013200000000 ] - [ 0.0001406300000000, 0.0003459300000000, -0.0009578400000000 ] - [ -0.0000210700000000, 0.0000588100000000, -0.0002837500000000 ] - [ 0.0000283000000000, 0.0001888300000000, -0.0003833300000000 ] - [ -0.0017612400000000, -0.0019168600000000, 0.0014510400000000 ] - [ 0.0006221500000000, 0.0005530000000000, 0.0004916800000000 ] - [ -0.0008937900000000, 0.0003958100000000, 0.0010785500000000 ] - [ 0.0002828300000000, 0.0001827900000000, 0.0003198700000000 ] - [ -0.0269418400000000, 0.0215547400000000, 0.0069716300000000 ] - [ 0.0013828000000000, 0.0001763900000000, -0.0001122500000000 ] - [ 0.0002649300000000, 0.0001952500000000, -0.0001557000000000 ] - [ 0.0007461700000000, 0.0000634800000000, -0.0002350500000000 ] - [ -0.0006707000000000, -0.0001940300000000, -0.0000767000000000 ] - [ -0.0004077600000000, 0.0003531700000000, 0.0000659100000000 ] - [ -0.0008227000000000, 0.0007769400000000, -0.0001829900000000 ] - [ -0.0005119800000000, 0.0000766700000000, -0.0000057200000000 ] - [ 0.0009540800000000, 0.0007967900000000, 0.0005840200000000 ] - [ 0.0032164600000000, -0.0025587600000000, 0.0007614300000000 ] - [ 0.0004172600000000, -0.0014114200000000, 0.0001952600000000 ] - [ -0.0005197200000000, -0.0001457500000000, 0.0003609800000000 ] - [ 0.0013730700000000, -0.0002279300000000, -0.0013567000000000 ] - [ -0.0001289000000000, -0.0002662900000000, -0.0002705600000000 ] - [ 0.0005620400000000, -0.0002458000000000, -0.0004139300000000 ] - [ 0.0002867700000000, -0.0003855100000000, -0.0002623600000000 ] - [ -0.0005862700000000, -0.0003454400000000, 0.0001976000000000 ] - [ 0.0000730400000000, -0.0002458700000000, -0.0003277000000000 ] - [ -0.0009370600000000, -0.0000088100000000, 0.0005120500000000 ] - [ 0.0008091200000000, 0.0001218600000000, -0.0000091500000000 ] - [ -0.0015901700000000, -0.0018832600000000, 0.0034226700000000 ] - [ 0.0000314900000000, -0.0002671700000000, -0.0001266700000000 ] - [ 0.0003375900000000, 0.0000602000000000, 0.0001470400000000 ] - [ 0.0002519800000000, -0.0001922800000000, 0.0000573000000000 ] - [ 0.0000101000000000, -0.0021751000000000, 0.0004440300000000 ] - [ 0.0000909400000000, 0.0002867200000000, -0.0001901800000000 ] - [ 0.0002750400000000, 0.0007122600000000, 0.0001864500000000 ] - [ 0.0002807200000000, 0.0002131400000000, -0.0000304500000000 ] - [ 0.0003155300000000, -0.0009665400000000, -0.0030924300000000 ] - [ -0.0013945600000000, 0.0003464300000000, 0.0003441700000000 ] - [ -0.0000676500000000, 0.0003525400000000, -0.0003456000000000 ] - [ -0.0004554400000000, 0.0001895000000000, 0.0000341400000000 ] - [ 0.0003445600000000, -0.0003556600000000, -0.0003571600000000 ] - [ -0.0003496200000000, 0.0003630100000000, 0.0000165500000000 ] - [ 0.0036976900000000, -0.0038742900000000, -0.0024188300000000 ] - [ -0.0005305400000000, -0.0002935600000000, -0.0000689900000000 ] - [ -0.0005393500000000, 0.0004035400000000, 0.0017320600000000 ] - [ 0.0004177700000000, -0.0001126000000000, 0.0002351500000000 ] - [ -0.0001403300000000, -0.0000802900000000, 0.0001970300000000 ] - [ 0.0001117700000000, 0.0000934400000000, -0.0000151200000000 ] - [ -0.0032556000000000, -0.0011147000000000, -0.0007651900000000 ] - [ 0.0193419100000000, -0.0088747700000000, -0.0050653200000000 ] - [ -0.0008329300000000, 0.0005601100000000, -0.0001667600000000 ] - [ 0.0004535000000000, 0.0001231000000000, -0.0004358500000000 ] - [ 0.0003874500000000, 0.0004982600000000, 0.0001218900000000 ] - [ -0.0001898500000000, -0.0002522500000000, 0.0008687800000000 ] - [ 0.0017812400000000, -0.0014584500000000, 0.0004563400000000 ] - [ -0.0014350300000000, 0.0005788900000000, 0.0032575000000000 ]- atom: 49 displacement: [ 0.0099999945531003, 0.0000000000000000, 0.0000104373351217 ] forces: - [ -0.0007325300000000, -0.0000491300000000, 0.0021797900000000 ] - [ 0.0000045800000000, -0.0003957000000000, -0.0022699800000000 ] - [ -0.0001111100000000, -0.0002496100000000, 0.0000961700000000 ] - [ -0.0000259700000000, -0.0002660200000000, -0.0003135400000000 ] - [ 0.0001375300000000, -0.0002992600000000, 0.0000298200000000 ] - [ 0.0002941300000000, -0.0002211900000000, 0.0000418500000000 ] - [ 0.0001447200000000, -0.0002216200000000, -0.0001333400000000 ] - [ 0.0001186000000000, -0.0002200600000000, 0.0004156700000000 ] - [ -0.0000574300000000, 0.0000767000000000, 0.0000644400000000 ] - [ 0.0000963500000000, 0.0004841100000000, 0.0001766500000000 ] - [ -0.0026687400000000, 0.0008908600000000, -0.0003281500000000 ] - [ 0.0071003000000000, 0.0021100800000000, 0.0012943900000000 ] - [ 0.0029621600000000, -0.0006171700000000, -0.0008698100000000 ] - [ -0.0007782700000000, 0.0001332300000000, 0.0001009500000000 ] - [ 0.0008121700000000, -0.0002174100000000, -0.0004726300000000 ] - [ -0.0005632600000000, 0.0004047300000000, 0.0000137200000000 ] - [ 0.0008125900000000, -0.0006822500000000, -0.0008042400000000 ] - [ -0.0014097800000000, 0.0006530300000000, 0.0006628600000000 ] - [ 0.0001022700000000, 0.0001695300000000, 0.0001397700000000 ] - [ -0.0001859800000000, -0.0004316900000000, 0.0004513400000000 ] - [ 0.0006021200000000, -0.0001767200000000, -0.0001918300000000 ] - [ -0.0002609200000000, -0.0001630900000000, -0.0004059200000000 ] - [ 0.0034158000000000, -0.0008246400000000, -0.0010439400000000 ] - [ -0.0008783000000000, -0.0006001100000000, -0.0005786900000000 ] - [ 0.0001008600000000, 0.0003929900000000, -0.0001116600000000 ] - [ -0.0001703600000000, 0.0000814200000000, -0.0004771900000000 ] - [ 0.0002875400000000, -0.0010196200000000, 0.0011400500000000 ] - [ -0.0009845100000000, 0.0011898700000000, -0.0011461000000000 ] - [ -0.0005108800000000, -0.0001115300000000, 0.0006789300000000 ] - [ 0.0008744800000000, 0.0013368700000000, -0.0013666400000000 ] - [ -0.0001079800000000, 0.0001876900000000, 0.0003479900000000 ] - [ 0.0002613600000000, 0.0003950200000000, 0.0003027700000000 ] - [ 0.0002001300000000, 0.0002601200000000, -0.0000732800000000 ] - [ 0.0006959700000000, 0.0004006100000000, -0.0005325800000000 ] - [ -0.0001247900000000, 0.0007210000000000, 0.0001301100000000 ] - [ 0.0011195100000000, -0.0008229400000000, -0.0011331200000000 ] - [ 0.0001285200000000, 0.0011171700000000, 0.0029354400000000 ] - [ -0.0019458900000000, -0.0003497300000000, -0.0004508500000000 ] - [ -0.0002549600000000, 0.0003057900000000, 0.0003376000000000 ] - [ -0.0006190700000000, 0.0002682300000000, 0.0001908300000000 ] - [ 0.0016286500000000, -0.0024010000000000, 0.0020281900000000 ] - [ -0.0014175100000000, 0.0002472700000000, -0.0001626300000000 ] - [ -0.0001537400000000, 0.0000195100000000, 0.0004829600000000 ] - [ -0.0008020900000000, -0.0003475900000000, 0.0000305700000000 ] - [ 0.0007244500000000, -0.0004008100000000, -0.0003421400000000 ] - [ 0.0002648600000000, -0.0001710500000000, -0.0001886300000000 ] - [ 0.0035177100000000, -0.0017474800000000, 0.0011297600000000 ] - [ -0.0011489900000000, -0.0008965000000000, -0.0000244600000000 ] - [ -0.0258585700000000, 0.0040681000000000, -0.0020604100000000 ] - [ 0.0012644400000000, -0.0002140600000000, 0.0000008000000000 ] - [ -0.0005970800000000, -0.0002904500000000, -0.0000542400000000 ] - [ -0.0000354900000000, -0.0002349200000000, -0.0000302700000000 ] - [ 0.0009907900000000, 0.0014499600000000, -0.0001897100000000 ] - [ 0.0010571000000000, -0.0014209200000000, 0.0001837400000000 ] - [ 0.0009898900000000, -0.0018372600000000, -0.0001534000000000 ] - [ 0.0010554700000000, 0.0013018500000000, 0.0002426800000000 ] - [ 0.0002107200000000, 0.0001995100000000, 0.0000220700000000 ] - [ 0.0003451800000000, 0.0001668300000000, 0.0000608900000000 ] - [ -0.0005190100000000, 0.0003952600000000, -0.0000834600000000 ] - [ 0.0002836000000000, 0.0003678700000000, 0.0002181100000000 ] - [ -0.0000743400000000, 0.0000579700000000, -0.0008723200000000 ] - [ 0.0000045900000000, 0.0003352600000000, 0.0007897700000000 ] - [ -0.0002078300000000, 0.0003299400000000, -0.0004917500000000 ] - [ -0.0002046200000000, 0.0001364000000000, 0.0004100900000000 ] - [ 0.0023305400000000, -0.0003901300000000, -0.0031025900000000 ] - [ 0.0021369800000000, 0.0001914000000000, 0.0026495200000000 ] - [ 0.0000112000000000, 0.0000180100000000, -0.0001751300000000 ] - [ 0.0000303400000000, -0.0000669200000000, 0.0001740500000000 ] - [ -0.0019450900000000, -0.0001973800000000, -0.0001946700000000 ] - [ 0.0006259100000000, 0.0000077700000000, 0.0000121400000000 ] - [ -0.0011824200000000, -0.0001339400000000, -0.0000043800000000 ] - [ 0.0005513400000000, 0.0000418700000000, -0.0000416800000000 ] - [ -0.0051603900000000, -0.0005480300000000, 0.0011505800000000 ] - [ 0.0012457400000000, -0.0000521700000000, -0.0000198100000000 ] - [ -0.0030155600000000, -0.0007052100000000, -0.0002065900000000 ] - [ 0.0011178300000000, 0.0000551600000000, 0.0001415800000000 ] - [ 0.0066948300000000, 0.0004493100000000, -0.0082278100000000 ] - [ 0.0072383400000000, -0.0013270400000000, 0.0078645900000000 ] - [ 0.0000218000000000, -0.0001347700000000, -0.0003813400000000 ] - [ 0.0000994700000000, 0.0000388200000000, 0.0003876700000000 ]- atom: 49 displacement: [ -0.0099999945531003, 0.0000000000000000, -0.0000104373351217 ] forces: - [ 0.0006153900000000, -0.0004937900000000, -0.0024083900000000 ] - [ -0.0001231000000000, -0.0001459400000000, 0.0020507200000000 ] - [ -0.0000095400000000, -0.0002912100000000, -0.0003171000000000 ] - [ -0.0000954400000000, -0.0002748400000000, 0.0000937900000000 ] - [ -0.0000163700000000, -0.0002430500000000, 0.0001937800000000 ] - [ -0.0001712000000000, -0.0003192600000000, 0.0001718100000000 ] - [ -0.0000240000000000, -0.0003193200000000, 0.0003567900000000 ] - [ 0.0000031500000000, -0.0003216700000000, -0.0002011400000000 ] - [ 0.0001795500000000, 0.0004636900000000, 0.0001552900000000 ] - [ 0.0000231700000000, 0.0000564400000000, 0.0000436600000000 ] - [ 0.0027713000000000, -0.0003424900000000, 0.0005399000000000 ] - [ -0.0075554700000000, -0.0017535400000000, -0.0010261400000000 ] - [ -0.0030942200000000, 0.0012030900000000, 0.0006414700000000 ] - [ 0.0006573200000000, 0.0004053100000000, -0.0003210400000000 ] - [ -0.0009396000000000, 0.0007554500000000, 0.0002540300000000 ] - [ 0.0004421900000000, 0.0001383300000000, -0.0002335400000000 ] - [ -0.0007320000000000, 0.0003495500000000, 0.0014669500000000 ] - [ 0.0013949600000000, -0.0010475000000000, -0.0000778400000000 ] - [ -0.0001227400000000, -0.0005581200000000, 0.0004502900000000 ] - [ 0.0001633200000000, 0.0000453200000000, 0.0001371400000000 ] - [ -0.0005774000000000, -0.0002077100000000, -0.0003975200000000 ] - [ 0.0002822100000000, -0.0002271300000000, -0.0001833000000000 ] - [ -0.0033880200000000, 0.0003768000000000, 0.0004106100000000 ] - [ 0.0009031600000000, 0.0002165100000000, -0.0000085500000000 ] - [ -0.0000794900000000, -0.0000052800000000, -0.0004777700000000 ] - [ 0.0001931400000000, 0.0003059000000000, -0.0001124300000000 ] - [ -0.0002705300000000, 0.0014151200000000, -0.0017364700000000 ] - [ 0.0010070800000000, -0.0007977800000000, 0.0005539300000000 ] - [ 0.0004886800000000, 0.0004981000000000, -0.0000878500000000 ] - [ -0.0009127900000000, -0.0009477100000000, 0.0019501100000000 ] - [ 0.0000871100000000, 0.0002020400000000, 0.0002421900000000 ] - [ -0.0002860500000000, -0.0000097100000000, 0.0002847900000000 ] - [ 0.0007084500000000, 0.0002703300000000, -0.0004479300000000 ] - [ 0.0002054300000000, 0.0001335700000000, 0.0000089300000000 ] - [ 0.0010310500000000, -0.0001859900000000, -0.0006508300000000 ] - [ -0.0002225800000000, 0.0013597500000000, 0.0006128300000000 ] - [ -0.0010624100000000, -0.0005907000000000, -0.0024151300000000 ] - [ 0.0010394000000000, 0.0008792900000000, 0.0009696100000000 ] - [ -0.0006522300000000, 0.0002253600000000, 0.0001849700000000 ] - [ -0.0002865700000000, 0.0002640200000000, 0.0003306000000000 ] - [ -0.0024963500000000, 0.0018978900000000, -0.0015347400000000 ] - [ 0.0005150500000000, -0.0007842900000000, 0.0006873000000000 ] - [ -0.0007491200000000, -0.0005548600000000, 0.0000392600000000 ] - [ -0.0001046000000000, -0.0001828100000000, 0.0004921400000000 ] - [ 0.0001840500000000, -0.0001292600000000, -0.0001791400000000 ] - [ 0.0006411500000000, -0.0003615000000000, -0.0003342400000000 ] - [ -0.0025479000000000, 0.0011379300000000, -0.0015501400000000 ] - [ 0.0020607000000000, 0.0003694200000000, -0.0004991600000000 ] - [ 0.0257264100000000, -0.0042790800000000, 0.0017631300000000 ] - [ -0.0018415700000000, -0.0002220500000000, -0.0000789200000000 ] - [ 0.0000206000000000, -0.0001467500000000, -0.0000245200000000 ] - [ -0.0005416600000000, -0.0002020500000000, -0.0000473700000000 ] - [ -0.0004168900000000, -0.0018801100000000, 0.0002664700000000 ] - [ -0.0004790100000000, 0.0009941200000000, -0.0001071600000000 ] - [ -0.0004176500000000, 0.0013925900000000, 0.0002300300000000 ] - [ -0.0004805300000000, -0.0017489200000000, -0.0001659400000000 ] - [ 0.0003661500000000, 0.0002371500000000, 0.0000546300000000 ] - [ 0.0002315000000000, 0.0002697600000000, 0.0000182400000000 ] - [ 0.0010978600000000, 0.0000415000000000, 0.0001546300000000 ] - [ 0.0002941100000000, 0.0000691500000000, -0.0001323500000000 ] - [ -0.0005037600000000, 0.0003808400000000, 0.0007965900000000 ] - [ -0.0005801600000000, 0.0001031000000000, -0.0008683700000000 ] - [ -0.0003703500000000, 0.0001054600000000, 0.0004153100000000 ] - [ -0.0003718400000000, 0.0002994500000000, -0.0004885100000000 ] - [ -0.0023265000000000, 0.0003871200000000, 0.0030810700000000 ] - [ -0.0021482600000000, -0.0001937800000000, -0.0026723600000000 ] - [ -0.0000130800000000, -0.0000180900000000, 0.0001759200000000 ] - [ -0.0000286400000000, 0.0000666800000000, -0.0001745100000000 ] - [ 0.0019474700000000, 0.0001844700000000, 0.0001815500000000 ] - [ -0.0006272700000000, -0.0000053200000000, -0.0000098400000000 ] - [ 0.0011856000000000, 0.0001398300000000, -0.0000009600000000 ] - [ -0.0005519700000000, -0.0000441100000000, 0.0000436900000000 ] - [ 0.0051684800000000, 0.0005147100000000, -0.0011180200000000 ] - [ -0.0012486500000000, 0.0000592200000000, 0.0000150000000000 ] - [ 0.0030302600000000, 0.0007274600000000, 0.0002210000000000 ] - [ -0.0011190000000000, -0.0000612300000000, -0.0001458400000000 ] - [ -0.0067410400000000, -0.0004570400000000, 0.0083007900000000 ] - [ -0.0072164500000000, 0.0013162200000000, -0.0078001100000000 ] - [ -0.0000194100000000, 0.0001344900000000, 0.0003822900000000 ] - [ -0.0001020700000000, -0.0000385900000000, -0.0003880700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000706700000000, 0.0005539800000000, 0.0001629900000000 ] - [ -0.0000188800000000, 0.0006674700000000, 0.0000956500000000 ] - [ -0.0000604100000000, -0.0008018000000000, -0.0002239900000000 ] - [ -0.0000763800000000, -0.0007775400000000, -0.0001840000000000 ] - [ 0.0000295500000000, -0.0003975300000000, -0.0005237600000000 ] - [ -0.0003083600000000, -0.0007505600000000, 0.0017007000000000 ] - [ 0.0000365400000000, -0.0003605600000000, 0.0006286900000000 ] - [ 0.0002136200000000, -0.0004096600000000, -0.0010418300000000 ] - [ -0.0000535300000000, -0.0003460300000000, 0.0000029900000000 ] - [ 0.0001851000000000, -0.0005725000000000, -0.0000576200000000 ] - [ 0.0008283100000000, 0.0013791900000000, 0.0003015100000000 ] - [ 0.0016612700000000, 0.0034467100000000, 0.0006843300000000 ] - [ -0.0017375100000000, 0.0057174200000000, 0.0008623400000000 ] - [ -0.0003384400000000, 0.0004816000000000, -0.0001227000000000 ] - [ -0.0005841600000000, -0.0019782400000000, -0.0004425400000000 ] - [ 0.0002098400000000, 0.0000079000000000, -0.0001036800000000 ] - [ -0.0015610700000000, 0.0033746700000000, -0.0007310800000000 ] - [ 0.0001077700000000, 0.0008192200000000, 0.0000826000000000 ] - [ 0.0004385100000000, -0.0014410100000000, 0.0005948700000000 ] - [ 0.0000507000000000, -0.0009109100000000, 0.0004508000000000 ] - [ -0.0006157900000000, -0.0019604500000000, -0.0001536300000000 ] - [ 0.0001147600000000, -0.0005366800000000, -0.0002887500000000 ] - [ -0.0018025100000000, 0.0035967600000000, 0.0013784800000000 ] - [ -0.0001148700000000, 0.0000423200000000, -0.0003190000000000 ] - [ 0.0005472800000000, -0.0007758900000000, -0.0004471400000000 ] - [ 0.0000519600000000, -0.0003583900000000, -0.0001972400000000 ] - [ -0.0009838300000000, 0.0007996600000000, 0.0004535300000000 ] - [ 0.0001520100000000, 0.0007527200000000, -0.0003100000000000 ] - [ -0.0000156000000000, 0.0008110300000000, 0.0002847500000000 ] - [ 0.0010038700000000, 0.0017049800000000, 0.0022461500000000 ] - [ -0.0000548700000000, -0.0003239700000000, 0.0002500500000000 ] - [ -0.0006156800000000, -0.0013105900000000, -0.0002593100000000 ] - [ 0.0002653400000000, 0.0000034800000000, -0.0002345000000000 ] - [ 0.0014912100000000, -0.0008702300000000, 0.0004834300000000 ] - [ 0.0007541900000000, 0.0003643600000000, -0.0003107000000000 ] - [ -0.0005737200000000, 0.0001182600000000, -0.0013777900000000 ] - [ 0.0009579200000000, 0.0025886500000000, -0.0007809900000000 ] - [ -0.0001096500000000, 0.0012293800000000, 0.0004365000000000 ] - [ -0.0008536900000000, -0.0006671200000000, 0.0003240400000000 ] - [ -0.0005991900000000, -0.0002910400000000, 0.0001942900000000 ] - [ -0.0020132700000000, 0.0003004100000000, 0.0021050100000000 ] - [ -0.0002237400000000, 0.0001989800000000, 0.0003352100000000 ] - [ 0.0002070000000000, -0.0015977000000000, 0.0001152300000000 ] - [ -0.0005023000000000, -0.0007038400000000, 0.0002326900000000 ] - [ -0.0001371600000000, -0.0015040100000000, -0.0005024300000000 ] - [ 0.0004303400000000, -0.0007202900000000, -0.0003105900000000 ] - [ 0.0005552900000000, 0.0048199500000000, -0.0015921000000000 ] - [ 0.0004068900000000, 0.0001682200000000, -0.0001365700000000 ] - [ 0.0038492000000000, -0.0274535600000000, 0.0010431100000000 ] - [ -0.0002838800000000, -0.0008256200000000, -0.0000156100000000 ] - [ -0.0003601400000000, 0.0013333900000000, -0.0000524700000000 ] - [ -0.0003049000000000, 0.0002830900000000, -0.0000536900000000 ] - [ 0.0019094000000000, 0.0009780200000000, 0.0001351900000000 ] - [ -0.0012415200000000, 0.0003971600000000, 0.0001197900000000 ] - [ -0.0013709700000000, 0.0009763900000000, -0.0000510500000000 ] - [ 0.0014926800000000, 0.0004001700000000, -0.0000025700000000 ] - [ 0.0002694300000000, 0.0008965500000000, 0.0001412100000000 ] - [ 0.0002369300000000, 0.0010228500000000, -0.0000620800000000 ] - [ 0.0004657400000000, -0.0008332100000000, -0.0004423600000000 ] - [ 0.0004376300000000, -0.0009339700000000, 0.0003994800000000 ] - [ -0.0001262800000000, 0.0000826200000000, -0.0002178800000000 ] - [ -0.0004045800000000, 0.0000600700000000, -0.0001285800000000 ] - [ -0.0004006900000000, 0.0006475100000000, 0.0000647400000000 ] - [ -0.0002073600000000, 0.0006300700000000, 0.0000471100000000 ] - [ -0.0005307900000000, -0.0021150100000000, 0.0004107300000000 ] - [ 0.0002490600000000, -0.0015163200000000, 0.0003148500000000 ] - [ 0.0000606900000000, 0.0008865400000000, -0.0000438900000000 ] - [ -0.0000537600000000, 0.0008434900000000, -0.0000480900000000 ] - [ 0.0000084000000000, 0.0028323200000000, 0.0034606400000000 ] - [ -0.0000184600000000, -0.0001018900000000, -0.0001505100000000 ] - [ 0.0001672700000000, 0.0021140400000000, -0.0016308500000000 ] - [ -0.0000048100000000, 0.0001917100000000, 0.0001166200000000 ] - [ -0.0002011300000000, 0.0064027800000000, -0.0092058100000000 ] - [ -0.0000115400000000, -0.0002677500000000, 0.0002265700000000 ] - [ 0.0011325600000000, 0.0058037500000000, 0.0043602200000000 ] - [ -0.0000708600000000, 0.0005043600000000, -0.0001865300000000 ] - [ 0.0005813600000000, -0.0044296600000000, -0.0016522000000000 ] - [ -0.0019908700000000, -0.0067324500000000, -0.0009401900000000 ] - [ -0.0001227500000000, 0.0021034300000000, 0.0001616500000000 ] - [ 0.0001709400000000, 0.0022383500000000, 0.0001275500000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000533100000000, -0.0010925200000000, -0.0003771200000000 ] - [ -0.0001014100000000, -0.0012061100000000, -0.0003133100000000 ] - [ -0.0000602400000000, 0.0002595700000000, 0.0000035200000000 ] - [ -0.0000449000000000, 0.0002354500000000, -0.0000370900000000 ] - [ 0.0000905600000000, -0.0001418400000000, 0.0007398300000000 ] - [ 0.0004267400000000, 0.0002103600000000, -0.0014724600000000 ] - [ 0.0000837200000000, -0.0001835200000000, -0.0004088600000000 ] - [ -0.0000946200000000, -0.0001344900000000, 0.0012667600000000 ] - [ 0.0001728100000000, 0.0008856500000000, 0.0002169800000000 ] - [ -0.0000619600000000, 0.0011119500000000, 0.0002766100000000 ] - [ -0.0007019400000000, -0.0008424400000000, -0.0000809200000000 ] - [ -0.0015923600000000, -0.0029023900000000, -0.0004535200000000 ] - [ 0.0014543400000000, -0.0047296100000000, -0.0011395300000000 ] - [ 0.0002165100000000, 0.0000622900000000, -0.0000991700000000 ] - [ 0.0004685400000000, 0.0025348700000000, 0.0002297200000000 ] - [ -0.0003321800000000, 0.0005315000000000, -0.0001161600000000 ] - [ 0.0015831500000000, -0.0037206500000000, 0.0013523800000000 ] - [ -0.0001333000000000, -0.0012008400000000, 0.0005056000000000 ] - [ -0.0004631800000000, 0.0010520500000000, -0.0000069200000000 ] - [ -0.0000715200000000, 0.0005194500000000, 0.0001388400000000 ] - [ 0.0006355500000000, 0.0015676400000000, -0.0004322400000000 ] - [ -0.0000915600000000, 0.0001489800000000, -0.0003002100000000 ] - [ 0.0019396200000000, -0.0041981700000000, -0.0021693300000000 ] - [ 0.0001349900000000, -0.0004340900000000, -0.0002711000000000 ] - [ -0.0005213800000000, 0.0011625300000000, -0.0001437200000000 ] - [ -0.0000306500000000, 0.0007483800000000, -0.0003920800000000 ] - [ 0.0010102300000000, -0.0004207500000000, -0.0010419700000000 ] - [ -0.0001272800000000, -0.0003674800000000, -0.0002778400000000 ] - [ -0.0000052500000000, -0.0004179000000000, 0.0003059400000000 ] - [ -0.0010227000000000, -0.0012945100000000, -0.0016562100000000 ] - [ 0.0000317600000000, 0.0007100200000000, 0.0003385100000000 ] - [ 0.0005948300000000, 0.0016987700000000, 0.0008506400000000 ] - [ 0.0006395400000000, 0.0005301500000000, -0.0002874500000000 ] - [ -0.0005805900000000, 0.0014005300000000, -0.0010022300000000 ] - [ 0.0001522200000000, 0.0001651700000000, -0.0002107300000000 ] - [ 0.0014861300000000, 0.0004083900000000, 0.0008610500000000 ] - [ -0.0018740500000000, -0.0020383100000000, 0.0013191400000000 ] - [ -0.0007937000000000, -0.0006949100000000, 0.0000866400000000 ] - [ -0.0000508100000000, 0.0011984700000000, 0.0001967500000000 ] - [ -0.0003085700000000, 0.0008203800000000, 0.0003276500000000 ] - [ 0.0011149900000000, -0.0007887000000000, -0.0015997100000000 ] - [ -0.0006837300000000, -0.0007265000000000, 0.0001863800000000 ] - [ -0.0011150200000000, 0.0010644200000000, 0.0004093300000000 ] - [ -0.0004027800000000, 0.0001695200000000, 0.0002893300000000 ] - [ 0.0010398000000000, 0.0009687700000000, -0.0000219200000000 ] - [ 0.0004775900000000, 0.0001893800000000, -0.0002115300000000 ] - [ 0.0004623200000000, -0.0054510300000000, 0.0012063400000000 ] - [ 0.0004943300000000, -0.0007032300000000, -0.0003845800000000 ] - [ -0.0045047900000000, 0.0267160600000000, -0.0009668900000000 ] - [ -0.0002918300000000, 0.0003870100000000, -0.0000617100000000 ] - [ -0.0002165300000000, -0.0017706800000000, -0.0000253800000000 ] - [ -0.0002719900000000, -0.0007194900000000, -0.0000244900000000 ] - [ -0.0013202400000000, -0.0014131200000000, -0.0000566900000000 ] - [ 0.0018098800000000, -0.0008351100000000, -0.0000416700000000 ] - [ 0.0019586900000000, -0.0014145400000000, 0.0001292100000000 ] - [ -0.0009223800000000, -0.0008317500000000, 0.0000810900000000 ] - [ 0.0003074300000000, -0.0004587400000000, -0.0000617300000000 ] - [ 0.0003398700000000, -0.0005852500000000, 0.0001386200000000 ] - [ 0.0001109700000000, 0.0012736900000000, 0.0005135100000000 ] - [ 0.0001396900000000, 0.0013732600000000, -0.0003196500000000 ] - [ -0.0004498600000000, 0.0003498000000000, 0.0001384600000000 ] - [ -0.0001727400000000, 0.0003728800000000, 0.0000496100000000 ] - [ -0.0001759600000000, -0.0002075900000000, -0.0001430200000000 ] - [ -0.0003700400000000, -0.0001902500000000, -0.0001258100000000 ] - [ 0.0005215900000000, 0.0021174900000000, -0.0004035900000000 ] - [ -0.0002404800000000, 0.0015173300000000, -0.0003063100000000 ] - [ -0.0000591500000000, -0.0008860500000000, 0.0000436400000000 ] - [ 0.0000521300000000, -0.0008429100000000, 0.0000476300000000 ] - [ -0.0000094800000000, -0.0028179700000000, -0.0034239400000000 ] - [ 0.0000182800000000, 0.0000987300000000, 0.0001499800000000 ] - [ -0.0001672900000000, -0.0021207600000000, 0.0016460900000000 ] - [ 0.0000049600000000, -0.0001888000000000, -0.0001170300000000 ] - [ 0.0001976700000000, -0.0063692000000000, 0.0091192300000000 ] - [ 0.0000115100000000, 0.0002602900000000, -0.0002252900000000 ] - [ -0.0011284400000000, -0.0058157000000000, -0.0043979200000000 ] - [ 0.0000715500000000, -0.0004973400000000, 0.0001865700000000 ] - [ -0.0005478400000000, 0.0044348600000000, 0.0016206400000000 ] - [ 0.0019609000000000, 0.0067368300000000, 0.0009214400000000 ] - [ 0.0001180900000000, -0.0021007200000000, -0.0001598700000000 ] - [ -0.0001654500000000, -0.0022369000000000, -0.0001247100000000 ]- atom: 49 displacement: [ -0.0056622971587050, 0.0000000000000000, 0.0082424748035115 ] forces: - [ 0.0012096100000000, -0.0004302600000000, -0.0026648000000000 ] - [ -0.0008025700000000, -0.0003414300000000, -0.0000585200000000 ] - [ 0.0001237300000000, -0.0002801200000000, -0.0003906100000000 ] - [ -0.0001943800000000, -0.0002742300000000, -0.0000967200000000 ] - [ -0.0000855200000000, -0.0004333100000000, -0.0003621000000000 ] - [ 0.0002047700000000, 0.0000643100000000, -0.0006256100000000 ] - [ -0.0000432700000000, 0.0000462900000000, -0.0002968800000000 ] - [ 0.0002034900000000, -0.0005797600000000, -0.0007445100000000 ] - [ 0.0001224000000000, 0.0003876300000000, 0.0002456400000000 ] - [ -0.0000096900000000, 0.0001658000000000, 0.0002602700000000 ] - [ 0.0012029400000000, 0.0000745900000000, 0.0015837800000000 ] - [ -0.0046994000000000, -0.0008769900000000, 0.0015398100000000 ] - [ -0.0018425600000000, 0.0004991700000000, 0.0025677300000000 ] - [ 0.0003629200000000, 0.0002910000000000, -0.0001986500000000 ] - [ -0.0007818600000000, 0.0002669700000000, 0.0010728500000000 ] - [ 0.0002529900000000, 0.0002399500000000, -0.0002170100000000 ] - [ -0.0013527400000000, -0.0002088900000000, 0.0021516600000000 ] - [ 0.0013354400000000, -0.0010460400000000, 0.0002792600000000 ] - [ -0.0002236000000000, -0.0001626500000000, 0.0005222800000000 ] - [ 0.0001416700000000, -0.0000426800000000, 0.0002273000000000 ] - [ 0.0000279700000000, 0.0005765400000000, -0.0000200000000000 ] - [ 0.0000666600000000, -0.0002682100000000, -0.0002792600000000 ] - [ -0.0032301700000000, 0.0013144500000000, 0.0032818600000000 ] - [ 0.0003069200000000, -0.0000117800000000, -0.0001569200000000 ] - [ 0.0002946900000000, -0.0002712800000000, -0.0004379000000000 ] - [ -0.0000455000000000, 0.0002226000000000, -0.0003342400000000 ] - [ 0.0008531400000000, 0.0015532100000000, -0.0016373900000000 ] - [ -0.0002739100000000, 0.0002334900000000, -0.0003318000000000 ] - [ 0.0006400300000000, 0.0002860100000000, -0.0004065100000000 ] - [ -0.0016784100000000, 0.0012739800000000, -0.0007254600000000 ] - [ 0.0001448700000000, 0.0002438500000000, 0.0001857600000000 ] - [ -0.0005236800000000, -0.0004563700000000, 0.0000869000000000 ] - [ 0.0008019200000000, 0.0002444500000000, -0.0004632300000000 ] - [ -0.0003668300000000, 0.0008054400000000, -0.0002869200000000 ] - [ 0.0012352600000000, -0.0001231400000000, -0.0007195300000000 ] - [ -0.0006938000000000, 0.0000309500000000, -0.0003234400000000 ] - [ 0.0019330100000000, -0.0006770700000000, -0.0027395200000000 ] - [ -0.0006972500000000, 0.0002042300000000, 0.0000806700000000 ] - [ -0.0003670300000000, 0.0004517900000000, 0.0002468100000000 ] - [ -0.0004851600000000, 0.0002648700000000, 0.0001954200000000 ] - [ -0.0007238700000000, 0.0025942500000000, -0.0006128900000000 ] - [ -0.0002818800000000, -0.0004388300000000, 0.0004734900000000 ] - [ -0.0001886900000000, -0.0009424700000000, 0.0002822300000000 ] - [ -0.0003919000000000, -0.0001658300000000, 0.0003678000000000 ] - [ 0.0000777600000000, -0.0005630400000000, -0.0000612400000000 ] - [ 0.0006324200000000, -0.0003132700000000, -0.0003262200000000 ] - [ -0.0005260500000000, -0.0014592500000000, 0.0025369600000000 ] - [ 0.0019989600000000, 0.0004446100000000, -0.0003445400000000 ] - [ 0.0128070900000000, -0.0016165400000000, -0.0137266900000000 ] - [ -0.0011349100000000, -0.0002016700000000, -0.0001980700000000 ] - [ -0.0001256100000000, -0.0001893900000000, -0.0003579500000000 ] - [ -0.0004247400000000, -0.0002211900000000, -0.0000457800000000 ] - [ -0.0002693900000000, -0.0010874900000000, -0.0006480700000000 ] - [ 0.0000247300000000, 0.0005001400000000, -0.0004490000000000 ] - [ -0.0002987100000000, 0.0006166300000000, -0.0006690800000000 ] - [ -0.0000253000000000, -0.0011488800000000, -0.0004820400000000 ] - [ 0.0003193000000000, 0.0003128200000000, 0.0001739700000000 ] - [ 0.0002731900000000, 0.0001648500000000, 0.0002488500000000 ] - [ 0.0006509600000000, -0.0002782900000000, 0.0020173500000000 ] - [ 0.0004301100000000, 0.0004295400000000, 0.0016300200000000 ] - [ -0.0010994800000000, 0.0004598700000000, 0.0011419700000000 ] - [ 0.0002289800000000, 0.0002256600000000, 0.0001462900000000 ] - [ -0.0007091200000000, 0.0000673100000000, 0.0005595100000000 ] - [ 0.0000344100000000, 0.0001936500000000, 0.0000753200000000 ] - [ -0.0038314100000000, 0.0005045600000000, 0.0025916400000000 ] - [ 0.0006755800000000, 0.0000767500000000, -0.0010443600000000 ] - [ -0.0002280200000000, -0.0000274800000000, 0.0001253300000000 ] - [ 0.0001944000000000, -0.0000121400000000, -0.0001098400000000 ] - [ 0.0010039700000000, 0.0028270500000000, 0.0006663700000000 ] - [ -0.0003079500000000, 0.0001140400000000, 0.0002445800000000 ] - [ 0.0004841500000000, -0.0013739500000000, 0.0000562900000000 ] - [ -0.0002586600000000, -0.0001052900000000, 0.0002109800000000 ] - [ 0.0035854100000000, -0.0060931500000000, 0.0008593400000000 ] - [ -0.0007031600000000, 0.0001489800000000, 0.0005167700000000 ] - [ 0.0025158700000000, 0.0043105800000000, 0.0008997300000000 ] - [ -0.0007621200000000, -0.0001905000000000, 0.0003993200000000 ] - [ -0.0094051700000000, -0.0012992000000000, 0.0052441300000000 ] - [ 0.0027304400000000, 0.0003029600000000, -0.0023500900000000 ] - [ -0.0003758800000000, 0.0001598800000000, 0.0001150000000000 ] - [ 0.0003371900000000, 0.0000163800000000, -0.0001678600000000 ]- atom: 49 displacement: [ 0.0056622971587050, 0.0000000000000000, -0.0082424748035115 ] forces: - [ -0.0013280100000000, -0.0001110500000000, 0.0024487800000000 ] - [ 0.0006785600000000, -0.0001989000000000, -0.0001553800000000 ] - [ -0.0002440000000000, -0.0002602600000000, 0.0001706900000000 ] - [ 0.0000733500000000, -0.0002666700000000, -0.0001231400000000 ] - [ 0.0002040800000000, -0.0001089200000000, 0.0005837900000000 ] - [ -0.0000805400000000, -0.0006071100000000, 0.0008428500000000 ] - [ 0.0001612700000000, -0.0005862100000000, 0.0005192000000000 ] - [ -0.0000807500000000, 0.0000413400000000, 0.0009639100000000 ] - [ -0.0000012400000000, 0.0001532500000000, -0.0000261600000000 ] - [ 0.0001293000000000, 0.0003756200000000, -0.0000388900000000 ] - [ -0.0010796500000000, 0.0004659800000000, -0.0013782500000000 ] - [ 0.0045964900000000, 0.0013503300000000, -0.0013145100000000 ] - [ 0.0017286700000000, 0.0000375500000000, -0.0028031100000000 ] - [ -0.0004829700000000, 0.0002493600000000, -0.0000242900000000 ] - [ 0.0006606100000000, 0.0002706600000000, -0.0012953000000000 ] - [ -0.0003735500000000, 0.0003018100000000, -0.0000041700000000 ] - [ 0.0013454700000000, -0.0001765800000000, -0.0015532700000000 ] - [ -0.0013511600000000, 0.0006512800000000, 0.0003136800000000 ] - [ 0.0002013800000000, -0.0002271100000000, 0.0000666300000000 ] - [ -0.0001642100000000, -0.0003455400000000, 0.0003624000000000 ] - [ -0.0000033500000000, -0.0009649000000000, -0.0005714300000000 ] - [ -0.0000458800000000, -0.0001217400000000, -0.0003104200000000 ] - [ 0.0033454200000000, -0.0019271400000000, -0.0040375500000000 ] - [ -0.0002867100000000, -0.0003765500000000, -0.0004321900000000 ] - [ -0.0002721400000000, 0.0006571600000000, -0.0001497600000000 ] - [ 0.0000690800000000, 0.0001666100000000, -0.0002543300000000 ] - [ -0.0008249900000000, -0.0011527800000000, 0.0010433300000000 ] - [ 0.0003032700000000, 0.0001510600000000, -0.0002544700000000 ] - [ -0.0006678600000000, 0.0000973200000000, 0.0009931400000000 ] - [ 0.0016658500000000, -0.0008879300000000, 0.0013042500000000 ] - [ -0.0001676300000000, 0.0001458100000000, 0.0004030600000000 ] - [ 0.0005025000000000, 0.0008455700000000, 0.0005015700000000 ] - [ 0.0001038300000000, 0.0002857000000000, -0.0000597700000000 ] - [ 0.0012744500000000, -0.0002733900000000, -0.0002369800000000 ] - [ -0.0003337300000000, 0.0006615200000000, 0.0001960200000000 ] - [ 0.0016034300000000, 0.0005002700000000, -0.0002011600000000 ] - [ -0.0028585700000000, 0.0012083600000000, 0.0032878300000000 ] - [ -0.0002001100000000, 0.0003288100000000, 0.0004438600000000 ] - [ -0.0005402200000000, 0.0000795200000000, 0.0002762700000000 ] - [ -0.0004203500000000, 0.0002666200000000, 0.0003267000000000 ] - [ -0.0001290100000000, -0.0030916700000000, 0.0010745900000000 ] - [ -0.0006279700000000, -0.0000924900000000, 0.0000482500000000 ] - [ -0.0007163000000000, 0.0004105700000000, 0.0002387700000000 ] - [ -0.0005160500000000, -0.0003651600000000, 0.0001539300000000 ] - [ 0.0008290300000000, 0.0000331600000000, -0.0004599200000000 ] - [ 0.0002743900000000, -0.0002182100000000, -0.0001955200000000 ] - [ 0.0014606100000000, 0.0009114200000000, -0.0030497800000000 ] - [ -0.0010849700000000, -0.0009706300000000, -0.0001733700000000 ] - [ -0.0132759200000000, 0.0014559200000000, 0.0138596600000000 ] - [ 0.0005576400000000, -0.0002351200000000, 0.0001204000000000 ] - [ -0.0004512900000000, -0.0002483100000000, 0.0002799300000000 ] - [ -0.0001522600000000, -0.0002157400000000, -0.0000319400000000 ] - [ 0.0008420400000000, 0.0006493500000000, 0.0007324800000000 ] - [ 0.0005567900000000, -0.0009362200000000, 0.0005235300000000 ] - [ 0.0008726900000000, -0.0010538700000000, 0.0007527000000000 ] - [ 0.0006038400000000, 0.0007117600000000, 0.0005571900000000 ] - [ 0.0002584100000000, 0.0001241300000000, -0.0000968200000000 ] - [ 0.0003027800000000, 0.0002719000000000, -0.0001707500000000 ] - [ -0.0000642400000000, 0.0007106600000000, -0.0019302500000000 ] - [ 0.0001386200000000, 0.0000054800000000, -0.0015599800000000 ] - [ 0.0005216600000000, -0.0000169800000000, -0.0012190500000000 ] - [ -0.0008061200000000, 0.0002100700000000, -0.0002264100000000 ] - [ 0.0001317000000000, 0.0003656700000000, -0.0006367700000000 ] - [ -0.0006112200000000, 0.0002439900000000, -0.0001544300000000 ] - [ 0.0038694900000000, -0.0005109700000000, -0.0026078300000000 ] - [ -0.0006680200000000, -0.0000754600000000, 0.0010487900000000 ] - [ 0.0002272100000000, 0.0000272900000000, -0.0001238900000000 ] - [ -0.0001935400000000, 0.0000116800000000, 0.0001098700000000 ] - [ -0.0009911800000000, -0.0028202600000000, -0.0006784800000000 ] - [ 0.0003050800000000, -0.0001132900000000, -0.0002445900000000 ] - [ -0.0004775500000000, 0.0013740500000000, -0.0000615400000000 ] - [ 0.0002564800000000, 0.0001041500000000, -0.0002111000000000 ] - [ -0.0036165000000000, 0.0061098400000000, -0.0008296600000000 ] - [ 0.0007094600000000, -0.0001433900000000, -0.0005137300000000 ] - [ -0.0025254300000000, -0.0043187100000000, -0.0008917800000000 ] - [ 0.0007675000000000, 0.0001861200000000, -0.0003974900000000 ] - [ 0.0093238200000000, 0.0012815500000000, -0.0052341800000000 ] - [ -0.0027786700000000, -0.0002941700000000, 0.0023260500000000 ] - [ 0.0003763600000000, -0.0001597100000000, -0.0001178400000000 ] - [ -0.0003387100000000, -0.0000171100000000, 0.0001675400000000 ]- atom: 65 displacement: [ 0.0099999945531003, 0.0000000000000000, 0.0000104373351217 ] forces: - [ 0.0029065900000000, -0.0007213700000000, 0.0008479400000000 ] - [ -0.0007457500000000, -0.0003983100000000, -0.0000212600000000 ] - [ 0.0001625800000000, -0.0002359300000000, -0.0002022700000000 ] - [ -0.0002541800000000, -0.0002666100000000, -0.0000121300000000 ] - [ -0.0004633200000000, -0.0007790100000000, 0.0008691300000000 ] - [ 0.0001155300000000, 0.0003319800000000, -0.0007002800000000 ] - [ -0.0006027500000000, 0.0002367200000000, 0.0007552100000000 ] - [ -0.0000717000000000, -0.0012677700000000, -0.0008624400000000 ] - [ 0.0002843300000000, 0.0003054200000000, 0.0000181900000000 ] - [ -0.0001327200000000, 0.0002739900000000, 0.0002068300000000 ] - [ 0.0030226800000000, -0.0001861500000000, 0.0011126000000000 ] - [ -0.0006207000000000, 0.0001425300000000, 0.0001914700000000 ] - [ -0.0007247400000000, 0.0007745700000000, 0.0005343200000000 ] - [ -0.0001903100000000, -0.0007309700000000, -0.0010858600000000 ] - [ -0.0005860000000000, -0.0002364600000000, 0.0006481900000000 ] - [ -0.0000032100000000, 0.0008746000000000, -0.0009210600000000 ] - [ 0.0005860400000000, -0.0003158600000000, 0.0010527600000000 ] - [ -0.0003354200000000, -0.0000990700000000, -0.0002040100000000 ] - [ 0.0000810100000000, -0.0002011400000000, 0.0004240200000000 ] - [ -0.0000733600000000, -0.0001923800000000, 0.0001887400000000 ] - [ 0.0002965000000000, 0.0006222000000000, -0.0000935800000000 ] - [ -0.0006527200000000, -0.0010423500000000, -0.0006059000000000 ] - [ 0.0047206800000000, 0.0007824300000000, -0.0018236200000000 ] - [ -0.0014380900000000, 0.0004369800000000, -0.0005997000000000 ] - [ 0.0001040500000000, 0.0001878300000000, -0.0001667700000000 ] - [ -0.0000508300000000, 0.0001948900000000, -0.0004001100000000 ] - [ 0.0006128100000000, 0.0000709000000000, 0.0004596600000000 ] - [ -0.0003110800000000, 0.0002878800000000, -0.0007892200000000 ] - [ 0.0049743200000000, 0.0014003700000000, -0.0013352100000000 ] - [ -0.0014539400000000, 0.0008142500000000, -0.0000089400000000 ] - [ 0.0002769000000000, 0.0010102600000000, 0.0004964200000000 ] - [ -0.0006751800000000, -0.0006534400000000, -0.0000159300000000 ] - [ 0.0012588100000000, -0.0005872300000000, -0.0001287500000000 ] - [ -0.0004650200000000, 0.0008306300000000, -0.0004653400000000 ] - [ 0.0049920600000000, -0.0046078300000000, -0.0017208800000000 ] - [ -0.0007732500000000, 0.0001139100000000, -0.0004586400000000 ] - [ 0.0000537600000000, 0.0002652800000000, 0.0012611600000000 ] - [ -0.0007778100000000, 0.0002570600000000, -0.0004709000000000 ] - [ -0.0004058600000000, 0.0002956500000000, 0.0004631200000000 ] - [ -0.0005122300000000, 0.0002655000000000, 0.0000844300000000 ] - [ 0.0039843600000000, -0.0049157200000000, -0.0011530200000000 ] - [ -0.0016803000000000, -0.0004224900000000, 0.0000630700000000 ] - [ 0.0003491100000000, -0.0011187600000000, 0.0003925000000000 ] - [ -0.0013695000000000, 0.0002989800000000, 0.0000566500000000 ] - [ 0.0004999900000000, -0.0002357700000000, -0.0000585000000000 ] - [ 0.0003937200000000, -0.0002662800000000, -0.0004380900000000 ] - [ 0.0009540700000000, -0.0002658600000000, 0.0007402300000000 ] - [ 0.0001252000000000, -0.0002748600000000, -0.0009965600000000 ] - [ 0.0020344600000000, -0.0007422000000000, -0.0030949700000000 ] - [ 0.0018590800000000, 0.0000280300000000, 0.0022566700000000 ] - [ -0.0002759600000000, -0.0001585500000000, -0.0003072700000000 ] - [ -0.0002592700000000, -0.0002713000000000, 0.0002166600000000 ] - [ -0.0008958000000000, -0.0003876800000000, -0.0001928000000000 ] - [ 0.0008401700000000, -0.0002131300000000, 0.0001063600000000 ] - [ -0.0016568800000000, -0.0002233300000000, -0.0000919600000000 ] - [ 0.0009154900000000, -0.0002007300000000, 0.0000987700000000 ] - [ 0.0003002200000000, 0.0002783900000000, -0.0002288900000000 ] - [ 0.0003181800000000, 0.0001655700000000, 0.0002945100000000 ] - [ 0.0026225500000000, -0.0003098500000000, -0.0030425500000000 ] - [ 0.0024270200000000, 0.0004622200000000, 0.0023155000000000 ] - [ -0.0022363000000000, 0.0001983000000000, -0.0001601600000000 ] - [ 0.0003379300000000, 0.0002377000000000, 0.0000188500000000 ] - [ -0.0014721100000000, 0.0000566800000000, -0.0002666200000000 ] - [ 0.0002632900000000, 0.0002225700000000, 0.0000269800000000 ] - [ -0.0317153100000000, 0.0073786600000000, 0.0025418400000000 ] - [ 0.0013817200000000, -0.0000348400000000, 0.0000125700000000 ] - [ -0.0005614200000000, -0.0000069800000000, 0.0000794400000000 ] - [ 0.0004752700000000, -0.0000234500000000, -0.0000460400000000 ] - [ 0.0000412500000000, -0.0000345700000000, -0.0007037600000000 ] - [ 0.0001479400000000, 0.0000458100000000, 0.0006518000000000 ] - [ 0.0000410400000000, -0.0000354800000000, -0.0007039800000000 ] - [ 0.0001474800000000, 0.0000452600000000, 0.0006513600000000 ] - [ 0.0031493500000000, -0.0040234600000000, 0.0005006300000000 ] - [ 0.0028517300000000, 0.0049515600000000, 0.0007338700000000 ] - [ 0.0028512300000000, 0.0049322500000000, 0.0007352900000000 ] - [ 0.0031389500000000, -0.0040419500000000, 0.0004970900000000 ] - [ -0.0012041300000000, 0.0003536100000000, 0.0010381400000000 ] - [ -0.0011986000000000, 0.0003515900000000, 0.0010092500000000 ] - [ -0.0000266300000000, -0.0000271500000000, -0.0000361400000000 ] - [ -0.0000270800000000, -0.0000267300000000, -0.0000381500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004879600000000, 0.0023433100000000, -0.0004392000000000 ] - [ -0.0000973500000000, 0.0003218700000000, 0.0001360700000000 ] - [ -0.0001212900000000, -0.0011276400000000, -0.0002955800000000 ] - [ -0.0000533400000000, -0.0007290200000000, -0.0001842500000000 ] - [ -0.0004205100000000, -0.0007214600000000, 0.0006329100000000 ] - [ 0.0007242500000000, -0.0010541700000000, 0.0008563400000000 ] - [ 0.0008198300000000, -0.0002633900000000, -0.0006023000000000 ] - [ -0.0009437500000000, -0.0007057200000000, -0.0006739900000000 ] - [ -0.0000014100000000, -0.0005879100000000, -0.0000774400000000 ] - [ 0.0000676600000000, -0.0001879100000000, 0.0000369200000000 ] - [ -0.0003724100000000, 0.0028916800000000, -0.0002177800000000 ] - [ 0.0000237200000000, 0.0008611700000000, 0.0003526500000000 ] - [ 0.0007016100000000, 0.0002803300000000, -0.0008259200000000 ] - [ -0.0010717400000000, -0.0001622400000000, -0.0008983500000000 ] - [ -0.0005400100000000, -0.0001830100000000, 0.0004123700000000 ] - [ 0.0005983800000000, -0.0005124800000000, 0.0006337900000000 ] - [ -0.0002073300000000, 0.0008142400000000, -0.0007537000000000 ] - [ -0.0001271800000000, 0.0003819300000000, 0.0003897400000000 ] - [ 0.0000507600000000, -0.0012096400000000, 0.0007608800000000 ] - [ 0.0001546000000000, -0.0007901100000000, 0.0003278100000000 ] - [ 0.0001202300000000, -0.0016842000000000, -0.0005124300000000 ] - [ -0.0005350900000000, -0.0012672300000000, -0.0005737800000000 ] - [ 0.0018059200000000, 0.0031668200000000, -0.0014563300000000 ] - [ 0.0010391300000000, 0.0006830400000000, 0.0000784100000000 ] - [ 0.0000725300000000, -0.0008224900000000, 0.0001746100000000 ] - [ 0.0001768300000000, -0.0004001000000000, -0.0002623100000000 ] - [ -0.0001829000000000, 0.0011944800000000, -0.0013408600000000 ] - [ -0.0001041700000000, 0.0007656700000000, -0.0001973400000000 ] - [ 0.0019526500000000, 0.0036625100000000, -0.0009205700000000 ] - [ 0.0010189900000000, 0.0010777000000000, 0.0006691300000000 ] - [ 0.0000943000000000, -0.0012955500000000, 0.0000767400000000 ] - [ -0.0005568600000000, -0.0008806200000000, 0.0000149300000000 ] - [ -0.0000387100000000, -0.0011985900000000, -0.0001647100000000 ] - [ 0.0014615300000000, -0.0006117500000000, -0.0000110900000000 ] - [ -0.0032165700000000, 0.0090113500000000, 0.0018127900000000 ] - [ -0.0003397900000000, 0.0007057800000000, -0.0004492500000000 ] - [ -0.0004481700000000, 0.0010999800000000, 0.0007498100000000 ] - [ -0.0001954800000000, 0.0009595700000000, 0.0003011600000000 ] - [ -0.0005838800000000, -0.0004175400000000, 0.0000767000000000 ] - [ -0.0006024100000000, -0.0002837300000000, 0.0002731300000000 ] - [ -0.0044845300000000, 0.0089429600000000, 0.0024525600000000 ] - [ -0.0012474100000000, 0.0001775900000000, 0.0000724100000000 ] - [ -0.0009349600000000, -0.0017272400000000, 0.0003565000000000 ] - [ 0.0005544000000000, -0.0011451600000000, 0.0005105900000000 ] - [ 0.0003230600000000, -0.0009484400000000, -0.0004466800000000 ] - [ 0.0003046000000000, -0.0008140200000000, -0.0002483000000000 ] - [ 0.0004557900000000, 0.0005638900000000, 0.0002292700000000 ] - [ 0.0007102000000000, 0.0004243800000000, -0.0002226600000000 ] - [ -0.0006718500000000, -0.0023382800000000, 0.0003061800000000 ] - [ -0.0001010700000000, -0.0017372000000000, 0.0001832700000000 ] - [ -0.0002712300000000, 0.0006679300000000, -0.0000601500000000 ] - [ -0.0003545100000000, 0.0006246200000000, -0.0000991200000000 ] - [ 0.0004229500000000, 0.0019040600000000, 0.0018064100000000 ] - [ 0.0002451000000000, -0.0000294900000000, 0.0001364900000000 ] - [ 0.0004816200000000, 0.0025999100000000, -0.0032366900000000 ] - [ 0.0002823600000000, -0.0003176900000000, -0.0001031600000000 ] - [ 0.0003070400000000, 0.0011046600000000, 0.0000178100000000 ] - [ 0.0002210500000000, 0.0010618500000000, -0.0000215200000000 ] - [ -0.0001061800000000, -0.0018946400000000, 0.0003913700000000 ] - [ 0.0004861100000000, -0.0012968400000000, 0.0002656900000000 ] - [ -0.0000929700000000, 0.0030498900000000, -0.0033478400000000 ] - [ -0.0002948900000000, 0.0001166600000000, -0.0001814400000000 ] - [ -0.0001532200000000, 0.0023307800000000, 0.0017131300000000 ] - [ -0.0003313300000000, 0.0004099500000000, 0.0000584900000000 ] - [ 0.0073802700000000, -0.0379582800000000, 0.0032088600000000 ] - [ -0.0000346100000000, -0.0008613500000000, 0.0000075100000000 ] - [ -0.0000073100000000, 0.0014832100000000, -0.0000359900000000 ] - [ -0.0000234800000000, 0.0007291800000000, -0.0000136600000000 ] - [ 0.0000348500000000, 0.0001402200000000, 0.0000161800000000 ] - [ -0.0000455700000000, 0.0000582700000000, -0.0000048600000000 ] - [ 0.0000347200000000, 0.0001436300000000, 0.0000158200000000 ] - [ -0.0000456300000000, 0.0000619700000000, -0.0000047800000000 ] - [ -0.0055250600000000, 0.0035102800000000, -0.0007082200000000 ] - [ 0.0039283300000000, 0.0031737100000000, 0.0004391800000000 ] - [ 0.0039090200000000, 0.0031850500000000, 0.0004435700000000 ] - [ -0.0054981900000000, 0.0035068600000000, -0.0007079600000000 ] - [ 0.0003230400000000, -0.0030140000000000, -0.0006441100000000 ] - [ 0.0003303900000000, -0.0030181100000000, -0.0006692600000000 ] - [ -0.0000732000000000, 0.0020023300000000, 0.0001054800000000 ] - [ -0.0000723000000000, 0.0020019400000000, 0.0001099400000000 ]- atom: 65 displacement: [ -0.0056622971587050, 0.0000000000000000, 0.0082424748035115 ] forces: - [ 0.0002541900000000, -0.0010686500000000, 0.0040301200000000 ] - [ 0.0009634500000000, -0.0003329100000000, -0.0014218000000000 ] - [ -0.0002608400000000, -0.0003874100000000, -0.0000464700000000 ] - [ 0.0001223400000000, -0.0002591800000000, -0.0002974600000000 ] - [ 0.0005876300000000, 0.0001008100000000, -0.0003652900000000 ] - [ -0.0004721900000000, -0.0003048600000000, 0.0009429000000000 ] - [ 0.0007504000000000, -0.0007610600000000, -0.0002586800000000 ] - [ -0.0006150900000000, -0.0003664500000000, 0.0011367900000000 ] - [ -0.0001402200000000, 0.0001536400000000, 0.0001744000000000 ] - [ 0.0002439000000000, 0.0002814700000000, -0.0000771900000000 ] - [ 0.0004638700000000, -0.0005639400000000, 0.0044682300000000 ] - [ 0.0010907900000000, 0.0002093300000000, -0.0012014200000000 ] - [ 0.0006288700000000, -0.0002248500000000, -0.0004734500000000 ] - [ -0.0007335600000000, 0.0001777900000000, 0.0009174600000000 ] - [ 0.0004656400000000, 0.0006430800000000, -0.0005818000000000 ] - [ -0.0005930300000000, 0.0002349500000000, 0.0007244900000000 ] - [ 0.0002856500000000, -0.0009468400000000, -0.0012453100000000 ] - [ -0.0004290900000000, 0.0003211000000000, -0.0003568600000000 ] - [ 0.0000811100000000, 0.0001503800000000, -0.0000248400000000 ] - [ -0.0000914200000000, -0.0002429400000000, 0.0002446100000000 ] - [ -0.0000685600000000, -0.0007582500000000, -0.0002357400000000 ] - [ 0.0004579400000000, 0.0004274000000000, -0.0000015500000000 ] - [ -0.0034236200000000, -0.0011878300000000, 0.0028176600000000 ] - [ 0.0006787500000000, -0.0003398300000000, 0.0001677800000000 ] - [ 0.0001047000000000, 0.0005369200000000, -0.0006145600000000 ] - [ -0.0000699200000000, 0.0001448100000000, -0.0003448700000000 ] - [ 0.0003120200000000, -0.0005523600000000, -0.0018249900000000 ] - [ -0.0004112000000000, 0.0007116200000000, -0.0009468500000000 ] - [ -0.0032492600000000, -0.0006405500000000, 0.0033607700000000 ] - [ 0.0006537300000000, 0.0000464300000000, 0.0007593200000000 ] - [ -0.0000897400000000, -0.0003719700000000, 0.0003524400000000 ] - [ 0.0004346000000000, 0.0008148000000000, 0.0005879600000000 ] - [ 0.0000898400000000, 0.0009758700000000, 0.0000851300000000 ] - [ 0.0010559200000000, -0.0001225400000000, -0.0001048800000000 ] - [ -0.0027988600000000, 0.0042433800000000, 0.0024585100000000 ] - [ 0.0012129200000000, 0.0002758500000000, -0.0000353800000000 ] - [ 0.0002726400000000, 0.0006990800000000, -0.0013405600000000 ] - [ -0.0012406700000000, -0.0001560100000000, -0.0002256700000000 ] - [ -0.0003394800000000, 0.0001971100000000, 0.0000448400000000 ] - [ -0.0005632900000000, 0.0002856800000000, 0.0002775600000000 ] - [ -0.0037812800000000, 0.0038578300000000, 0.0029725600000000 ] - [ 0.0003083700000000, -0.0002574400000000, 0.0004855700000000 ] - [ -0.0008173400000000, 0.0004427400000000, 0.0006087700000000 ] - [ 0.0001527100000000, -0.0006559000000000, 0.0004173400000000 ] - [ 0.0005657600000000, -0.0003356400000000, -0.0004768300000000 ] - [ 0.0003438200000000, -0.0002457400000000, -0.0002443900000000 ] - [ 0.0011745700000000, 0.0001717700000000, -0.0018710000000000 ] - [ -0.0003289100000000, -0.0006863400000000, -0.0007470600000000 ] - [ -0.0041762900000000, 0.0004184700000000, 0.0025550300000000 ] - [ 0.0006877800000000, -0.0001016300000000, -0.0008763300000000 ] - [ -0.0004398200000000, -0.0002881600000000, 0.0001371400000000 ] - [ -0.0001613100000000, -0.0002276800000000, -0.0001951500000000 ] - [ 0.0009589200000000, 0.0012275800000000, 0.0002236700000000 ] - [ -0.0000600200000000, -0.0003168600000000, 0.0001877900000000 ] - [ 0.0012397400000000, -0.0030550300000000, 0.0006718600000000 ] - [ -0.0000584300000000, -0.0001058500000000, 0.0002558100000000 ] - [ 0.0001365600000000, 0.0001488400000000, 0.0002167300000000 ] - [ 0.0004157800000000, 0.0002089900000000, -0.0001167500000000 ] - [ -0.0035631200000000, 0.0008483800000000, 0.0026182000000000 ] - [ 0.0012743100000000, 0.0003360200000000, -0.0007925500000000 ] - [ 0.0006530100000000, -0.0026093700000000, 0.0006020500000000 ] - [ -0.0006336300000000, 0.0003326700000000, 0.0001793200000000 ] - [ 0.0003788900000000, 0.0016629400000000, 0.0001520100000000 ] - [ -0.0006355000000000, 0.0001188100000000, 0.0001106800000000 ] - [ 0.0200771800000000, -0.0015304000000000, -0.0257096300000000 ] - [ -0.0007720200000000, 0.0000257000000000, 0.0001078300000000 ] - [ 0.0003835600000000, -0.0000254400000000, -0.0002956700000000 ] - [ -0.0003070700000000, 0.0000021500000000, 0.0000796200000000 ] - [ -0.0006044000000000, 0.0000091000000000, 0.0007603000000000 ] - [ 0.0004534300000000, -0.0000216900000000, -0.0000680100000000 ] - [ -0.0006043700000000, 0.0000039800000000, 0.0007598900000000 ] - [ 0.0004533700000000, -0.0000218400000000, -0.0000678300000000 ] - [ -0.0022541800000000, 0.0025434000000000, -0.0015495400000000 ] - [ -0.0020587500000000, -0.0034218300000000, -0.0019461300000000 ] - [ -0.0020521900000000, -0.0034219200000000, -0.0019540500000000 ] - [ -0.0022690700000000, 0.0025461800000000, -0.0015431700000000 ] - [ 0.0000413700000000, 0.0002747400000000, 0.0060707900000000 ] - [ 0.0000702200000000, 0.0002706200000000, 0.0060864600000000 ] - [ 0.0000925400000000, -0.0000824900000000, 0.0003348100000000 ] - [ 0.0000949400000000, -0.0000826900000000, 0.0003345200000000 ]- atom: 73 displacement: [ 0.0099999945531003, 0.0000000000000000, 0.0000104373351217 ] forces: - [ -0.0002676900000000, 0.0020740400000000, 0.0034901700000000 ] - [ -0.0011107100000000, -0.0017696600000000, -0.0024360700000000 ] - [ -0.0001929700000000, -0.0011552600000000, 0.0020972900000000 ] - [ -0.0006761800000000, 0.0003780200000000, -0.0021821200000000 ] - [ -0.0028386200000000, -0.0001070300000000, 0.0006089400000000 ] - [ 0.0170873200000000, 0.0028871700000000, -0.0164951900000000 ] - [ -0.0004521800000000, -0.0002843300000000, 0.0000899600000000 ] - [ 0.0007117800000000, -0.0004742700000000, 0.0002893300000000 ] - [ -0.0009890500000000, -0.0012380300000000, -0.0022217400000000 ] - [ -0.0001547700000000, 0.0026060700000000, 0.0037007300000000 ] - [ -0.0005548000000000, 0.0009220000000000, -0.0019664900000000 ] - [ -0.0000799800000000, -0.0006144700000000, 0.0023179700000000 ] - [ 0.0170736400000000, 0.0033851600000000, -0.0165203300000000 ] - [ -0.0029642800000000, 0.0004359700000000, 0.0003777300000000 ] - [ 0.0005900100000000, 0.0000678300000000, 0.0000704200000000 ] - [ -0.0005714300000000, 0.0002557300000000, -0.0001317600000000 ] - [ -0.0000540800000000, 0.0011646100000000, -0.0031826000000000 ] - [ -0.0005978600000000, -0.0009394700000000, 0.0023358700000000 ] - [ -0.0002357700000000, -0.0001938200000000, -0.0004517300000000 ] - [ -0.0000942900000000, -0.0002004200000000, 0.0008294000000000 ] - [ 0.0239760000000000, 0.0204241000000000, 0.0081403400000000 ] - [ -0.0035112900000000, -0.0005710700000000, -0.0002701400000000 ] - [ 0.0016971100000000, 0.0012535700000000, -0.0002053800000000 ] - [ -0.0011687600000000, -0.0008939300000000, -0.0002173700000000 ] - [ -0.0005761400000000, -0.0005555700000000, 0.0017547700000000 ] - [ -0.0000401300000000, 0.0015461400000000, -0.0037676100000000 ] - [ -0.0000709000000000, 0.0001892100000000, 0.0002425700000000 ] - [ -0.0002150300000000, 0.0001957400000000, -0.0010420900000000 ] - [ -0.0035393700000000, -0.0001742300000000, 0.0003216800000000 ] - [ 0.0237093000000000, 0.0200449100000000, 0.0084264300000000 ] - [ -0.0011911700000000, -0.0005083000000000, 0.0003711800000000 ] - [ 0.0016674200000000, 0.0016442400000000, 0.0003835100000000 ] - [ -0.0050816500000000, 0.0002168300000000, -0.0000953800000000 ] - [ 0.0478263400000000, -0.0243436600000000, 0.0092147400000000 ] - [ -0.0009131200000000, 0.0014646900000000, -0.0001888200000000 ] - [ 0.0015058800000000, -0.0011640900000000, -0.0000853500000000 ] - [ -0.0009513400000000, 0.0002621300000000, 0.0016584900000000 ] - [ -0.0004971600000000, -0.0003383300000000, -0.0019246500000000 ] - [ -0.0003095100000000, 0.0003602200000000, 0.0005876200000000 ] - [ -0.0005407400000000, 0.0002504000000000, -0.0002679000000000 ] - [ 0.0490889800000000, -0.0266448000000000, 0.0104321600000000 ] - [ -0.0059673400000000, -0.0003033400000000, 0.0004218800000000 ] - [ 0.0006029200000000, -0.0016938800000000, 0.0004360500000000 ] - [ -0.0018210500000000, 0.0009307600000000, 0.0003323400000000 ] - [ 0.0004199300000000, -0.0008689700000000, -0.0024410600000000 ] - [ -0.0000389500000000, -0.0002684600000000, 0.0011283300000000 ] - [ 0.0003710600000000, -0.0002799900000000, -0.0007857300000000 ] - [ 0.0005986800000000, -0.0001688100000000, 0.0000635200000000 ] - [ -0.0054596900000000, -0.0004117300000000, 0.0007715300000000 ] - [ 0.0009577100000000, -0.0002326500000000, -0.0000361300000000 ] - [ -0.0033125800000000, 0.0009087600000000, 0.0009369900000000 ] - [ 0.0008286900000000, -0.0002881000000000, -0.0001962100000000 ] - [ 0.0075324600000000, 0.0017660900000000, 0.0083749600000000 ] - [ 0.0069923600000000, -0.0007788700000000, -0.0066718000000000 ] - [ 0.0003885400000000, -0.0003875100000000, 0.0005180100000000 ] - [ 0.0003113700000000, -0.0000984800000000, -0.0004018500000000 ] - [ 0.0015362100000000, 0.0002098100000000, 0.0000371300000000 ] - [ -0.0048676200000000, -0.0000065500000000, 0.0008728500000000 ] - [ 0.0014074800000000, 0.0001454100000000, -0.0001216600000000 ] - [ -0.0027344000000000, 0.0013615400000000, 0.0010263400000000 ] - [ 0.0064394900000000, -0.0003469200000000, -0.0068079300000000 ] - [ 0.0069216900000000, 0.0021876900000000, 0.0082307800000000 ] - [ -0.0002699300000000, 0.0003387000000000, -0.0004813400000000 ] - [ -0.0001873500000000, 0.0000508700000000, 0.0004386700000000 ] - [ 0.0031474700000000, -0.0055251200000000, -0.0005851700000000 ] - [ 0.0028571200000000, 0.0039104200000000, -0.0005371800000000 ] - [ 0.0028483600000000, 0.0039277600000000, -0.0005359000000000 ] - [ 0.0031439200000000, -0.0054992300000000, -0.0005845500000000 ] - [ -0.0012019700000000, -0.0003266200000000, -0.0007613100000000 ] - [ -0.0011968900000000, -0.0003255200000000, -0.0007362600000000 ] - [ -0.0000267900000000, 0.0000723800000000, 0.0000945100000000 ] - [ -0.0000267500000000, 0.0000725500000000, 0.0000972200000000 ] - [ -0.1900407500000000, 0.0026226600000000, -0.0063863000000000 ] - [ 0.0118234900000000, 0.0000304400000000, 0.0000376400000000 ] - [ -0.0037032000000000, 0.0001657400000000, -0.0011952900000000 ] - [ 0.0028795900000000, -0.0000846100000000, 0.0004288600000000 ] - [ 0.0008420100000000, -0.0002527900000000, -0.0051066400000000 ] - [ 0.0013388700000000, -0.0000856000000000, 0.0055686100000000 ] - [ 0.0008375900000000, -0.0002487100000000, -0.0051009900000000 ] - [ 0.0013354400000000, -0.0000772000000000, 0.0055685700000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020095200000000, -0.0008101500000000, -0.0027470400000000 ] - [ -0.0012336300000000, -0.0002231300000000, -0.0010385400000000 ] - [ -0.0015828200000000, -0.0016676100000000, 0.0016002600000000 ] - [ 0.0006424400000000, -0.0011039800000000, 0.0002763500000000 ] - [ 0.0001246000000000, 0.0011055900000000, 0.0002212000000000 ] - [ 0.0031456000000000, 0.0125267900000000, -0.0090469700000000 ] - [ 0.0000435200000000, -0.0013824200000000, 0.0002450400000000 ] - [ 0.0002334900000000, -0.0028838100000000, 0.0004884100000000 ] - [ -0.0011154700000000, 0.0003236400000000, -0.0008213000000000 ] - [ 0.0021427400000000, -0.0002622900000000, -0.0025401200000000 ] - [ 0.0007603600000000, -0.0005691900000000, 0.0004942100000000 ] - [ -0.0014541700000000, -0.0011315200000000, 0.0018090100000000 ] - [ 0.0030928700000000, 0.0132030200000000, -0.0094534600000000 ] - [ 0.0000057900000000, 0.0016436800000000, -0.0000008100000000 ] - [ 0.0001160000000000, -0.0023457400000000, 0.0002643500000000 ] - [ -0.0000778900000000, -0.0008414200000000, 0.0000259800000000 ] - [ 0.0008628800000000, 0.0011384300000000, 0.0017045600000000 ] - [ -0.0005854000000000, 0.0014379100000000, 0.0000127900000000 ] - [ -0.0001742100000000, -0.0019968200000000, -0.0000142200000000 ] - [ 0.0003621500000000, -0.0017174900000000, 0.0006119700000000 ] - [ 0.0214147500000000, 0.0456169700000000, 0.0130910600000000 ] - [ 0.0014754600000000, 0.0015411100000000, -0.0002398000000000 ] - [ -0.0002117300000000, -0.0055400800000000, -0.0005288300000000 ] - [ -0.0010961200000000, -0.0020641400000000, -0.0003779600000000 ] - [ -0.0005633600000000, 0.0018413100000000, -0.0005765800000000 ] - [ 0.0008831100000000, 0.0015420900000000, 0.0011135900000000 ] - [ 0.0003869200000000, -0.0013330000000000, 0.0000239600000000 ] - [ -0.0001460400000000, -0.0016120800000000, -0.0005981000000000 ] - [ 0.0014539500000000, 0.0019228400000000, 0.0003489000000000 ] - [ 0.0198768200000000, 0.0439980600000000, 0.0127353900000000 ] - [ -0.0011220400000000, -0.0016735300000000, 0.0002109900000000 ] - [ -0.0002272900000000, -0.0051663600000000, 0.0000636900000000 ] - [ -0.0013977500000000, 0.0027078100000000, -0.0001750500000000 ] - [ -0.0259712000000000, 0.0291585300000000, -0.0074700600000000 ] - [ 0.0014136700000000, -0.0016539100000000, -0.0002833200000000 ] - [ 0.0010457100000000, -0.0035950600000000, -0.0000079800000000 ] - [ -0.0004284000000000, 0.0009537000000000, 0.0009885300000000 ] - [ -0.0009394600000000, 0.0010724800000000, -0.0018387500000000 ] - [ -0.0007301700000000, -0.0007637900000000, -0.0002405600000000 ] - [ -0.0002029900000000, -0.0013226500000000, 0.0010415900000000 ] - [ -0.0258492900000000, 0.0282458900000000, -0.0066723100000000 ] - [ -0.0023074000000000, 0.0021669400000000, 0.0003450300000000 ] - [ 0.0001318500000000, -0.0041311000000000, 0.0005127600000000 ] - [ 0.0005085200000000, -0.0021841900000000, 0.0002380900000000 ] - [ -0.0000314200000000, 0.0005540500000000, -0.0023649100000000 ] - [ 0.0004816800000000, 0.0004360800000000, 0.0004668300000000 ] - [ 0.0006987800000000, -0.0018553200000000, 0.0005136200000000 ] - [ 0.0001754500000000, -0.0012984500000000, -0.0007608100000000 ] - [ -0.0008105400000000, 0.0061583100000000, -0.0077695000000000 ] - [ -0.0003458500000000, -0.0004797400000000, 0.0000988400000000 ] - [ -0.0010102500000000, 0.0056011700000000, 0.0047167600000000 ] - [ -0.0002308400000000, 0.0002788300000000, -0.0002279300000000 ] - [ 0.0015986200000000, -0.0069616800000000, 0.0005773400000000 ] - [ -0.0001503500000000, -0.0046566500000000, 0.0012865700000000 ] - [ 0.0002535300000000, 0.0020185000000000, -0.0000057000000000 ] - [ 0.0004228300000000, 0.0018826600000000, -0.0000603800000000 ] - [ 0.0002337600000000, -0.0000483000000000, 0.0001786500000000 ] - [ -0.0002363500000000, 0.0066128200000000, -0.0077547300000000 ] - [ 0.0003479100000000, 0.0007231100000000, -0.0001478600000000 ] - [ -0.0004320500000000, 0.0060184600000000, 0.0047617200000000 ] - [ -0.0007593100000000, -0.0042077900000000, 0.0012197700000000 ] - [ 0.0010433300000000, -0.0065071100000000, 0.0005132100000000 ] - [ -0.0001531500000000, 0.0023213700000000, -0.0001427300000000 ] - [ -0.0003303200000000, 0.0024563100000000, -0.0000879700000000 ] - [ -0.0040231000000000, 0.0035119100000000, 0.0003173800000000 ] - [ 0.0049298900000000, 0.0031787800000000, -0.0007554100000000 ] - [ 0.0049546200000000, 0.0031800300000000, -0.0007568400000000 ] - [ -0.0040421900000000, 0.0035053600000000, 0.0003162800000000 ] - [ -0.0003555100000000, -0.0030163300000000, -0.0005835400000000 ] - [ -0.0003500500000000, -0.0030142600000000, -0.0005636800000000 ] - [ 0.0000274800000000, 0.0020016300000000, 0.0001212800000000 ] - [ 0.0000277800000000, 0.0020012500000000, 0.0001177600000000 ] - [ 0.0025742800000000, -0.1787764200000000, 0.0119417800000000 ] - [ 0.0000306800000000, -0.0057806900000000, -0.0000112200000000 ] - [ 0.0001659000000000, 0.0114182900000000, -0.0002775200000000 ] - [ -0.0000843400000000, 0.0045173100000000, -0.0000339400000000 ] - [ 0.0002511900000000, 0.0006006900000000, 0.0003034700000000 ] - [ 0.0000809600000000, 0.0014516300000000, 0.0003761500000000 ] - [ 0.0002497500000000, 0.0005738700000000, 0.0003042200000000 ] - [ 0.0000812900000000, 0.0014289800000000, 0.0003771100000000 ]- atom: 73 displacement: [ -0.0056622971587050, 0.0000000000000000, 0.0082424748035115 ] forces: - [ 0.0020443800000000, -0.0033871000000000, -0.0033097200000000 ] - [ -0.0004129300000000, -0.0000208300000000, 0.0003111200000000 ] - [ 0.0016465300000000, 0.0013698200000000, -0.0019780600000000 ] - [ -0.0003461500000000, -0.0004507200000000, 0.0005772300000000 ] - [ 0.0006969600000000, -0.0003091000000000, -0.0012299800000000 ] - [ -0.0227677900000000, -0.0093480000000000, 0.0545163200000000 ] - [ 0.0002051200000000, -0.0002140300000000, -0.0000384700000000 ] - [ -0.0001534600000000, -0.0004817800000000, 0.0005469100000000 ] - [ -0.0002861700000000, 0.0005241300000000, 0.0005363500000000 ] - [ 0.0021684200000000, -0.0028728300000000, -0.0030890500000000 ] - [ -0.0002226500000000, 0.0000883900000000, 0.0007996900000000 ] - [ 0.0017656500000000, 0.0019224300000000, -0.0017497200000000 ] - [ -0.0240920100000000, -0.0096429000000000, 0.0580019800000000 ] - [ 0.0005890900000000, 0.0002319800000000, -0.0014484600000000 ] - [ -0.0002765200000000, 0.0000601700000000, 0.0003307900000000 ] - [ 0.0000872000000000, 0.0003261200000000, -0.0002587000000000 ] - [ -0.0029204900000000, 0.0010308200000000, -0.0002752500000000 ] - [ 0.0023493800000000, -0.0002390400000000, -0.0026444400000000 ] - [ -0.0006082900000000, -0.0001497200000000, 0.0001850700000000 ] - [ 0.0004698200000000, -0.0001345400000000, -0.0003360600000000 ] - [ -0.0067294500000000, -0.0012558900000000, 0.0081581600000000 ] - [ 0.0021585900000000, -0.0002326800000000, 0.0000192500000000 ] - [ -0.0008202300000000, -0.0000473400000000, 0.0007915300000000 ] - [ 0.0005423600000000, 0.0000594200000000, -0.0003176400000000 ] - [ 0.0023695100000000, 0.0001316000000000, -0.0032340500000000 ] - [ -0.0028848400000000, 0.0014176900000000, -0.0008688400000000 ] - [ 0.0004893200000000, 0.0002623400000000, -0.0009262300000000 ] - [ -0.0005846300000000, 0.0002384800000000, -0.0004052300000000 ] - [ 0.0021337400000000, 0.0001610400000000, 0.0006001100000000 ] - [ -0.0065667400000000, -0.0005777400000000, 0.0088559800000000 ] - [ 0.0005209800000000, 0.0004478500000000, 0.0002683300000000 ] - [ -0.0008441700000000, 0.0003472900000000, 0.0013760900000000 ] - [ 0.0038158200000000, 0.0005458800000000, 0.0005734000000000 ] - [ -0.0190711700000000, 0.0089722400000000, 0.0046852600000000 ] - [ 0.0010841600000000, -0.0002408200000000, -0.0002344200000000 ] - [ -0.0000116000000000, 0.0006118400000000, 0.0001664700000000 ] - [ 0.0016765400000000, 0.0014812400000000, -0.0025236400000000 ] - [ -0.0028374300000000, -0.0014344700000000, -0.0006192400000000 ] - [ 0.0001451000000000, 0.0002211500000000, -0.0003243400000000 ] - [ -0.0015767800000000, 0.0006873900000000, -0.0003700700000000 ] - [ -0.0200437900000000, 0.0084245800000000, 0.0053461700000000 ] - [ 0.0029132200000000, 0.0000207100000000, 0.0011088200000000 ] - [ -0.0009168900000000, 0.0000850200000000, 0.0006872100000000 ] - [ 0.0001749000000000, -0.0007709800000000, 0.0002896600000000 ] - [ -0.0019413200000000, -0.0019715200000000, -0.0011356600000000 ] - [ 0.0025872800000000, 0.0009372000000000, -0.0030416500000000 ] - [ -0.0006731700000000, 0.0001578700000000, -0.0008921900000000 ] - [ 0.0010597900000000, -0.0003021200000000, -0.0008454800000000 ] - [ 0.0035834200000000, -0.0076694400000000, 0.0009687900000000 ] - [ -0.0010132900000000, -0.0000279700000000, 0.0004644000000000 ] - [ 0.0012537600000000, 0.0027496400000000, 0.0001701000000000 ] - [ -0.0008073300000000, -0.0003303600000000, 0.0005290200000000 ] - [ 0.0026379400000000, -0.0005714400000000, -0.0025797600000000 ] - [ -0.0103723000000000, 0.0014575100000000, 0.0044238000000000 ] - [ 0.0005510100000000, -0.0002276800000000, -0.0001806800000000 ] - [ -0.0000371600000000, -0.0004197800000000, 0.0001876800000000 ] - [ -0.0004292200000000, 0.0004136700000000, 0.0005459200000000 ] - [ 0.0041330300000000, -0.0072092700000000, 0.0010743200000000 ] - [ -0.0002236000000000, 0.0001033200000000, 0.0006104900000000 ] - [ 0.0018164000000000, 0.0031882500000000, 0.0002679600000000 ] - [ -0.0108685700000000, 0.0018802500000000, 0.0043284200000000 ] - [ 0.0020944800000000, -0.0001315900000000, -0.0026296200000000 ] - [ -0.0006164100000000, 0.0000185000000000, 0.0001132800000000 ] - [ -0.0000251600000000, 0.0002098300000000, -0.0002581400000000 ] - [ -0.0013751900000000, 0.0025414700000000, -0.0009260100000000 ] - [ -0.0010005600000000, -0.0018532000000000, -0.0012381700000000 ] - [ -0.0010154400000000, -0.0018568900000000, -0.0012228400000000 ] - [ -0.0013615200000000, 0.0025330800000000, -0.0009392800000000 ] - [ 0.0015284900000000, 0.0007276800000000, 0.0070999800000000 ] - [ 0.0015050500000000, 0.0007255400000000, 0.0070647400000000 ] - [ -0.0000139700000000, -0.0001304000000000, 0.0002583600000000 ] - [ -0.0000174200000000, -0.0001296600000000, 0.0002602000000000 ] - [ 0.1025084700000000, 0.0084042500000000, -0.1464483100000000 ] - [ -0.0066632000000000, -0.0000260500000000, -0.0002174600000000 ] - [ 0.0011130700000000, -0.0003231200000000, -0.0015215300000000 ] - [ -0.0012766900000000, 0.0000195300000000, -0.0000362100000000 ] - [ -0.0046890600000000, -0.0001263400000000, 0.0063460200000000 ] - [ 0.0038329600000000, -0.0002635200000000, 0.0002512200000000 ] - [ -0.0046892900000000, -0.0000911800000000, 0.0063509000000000 ] - [ 0.0038320700000000, -0.0002651500000000, 0.0002470800000000 ]