# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/0088b7c0-d652-4061-a189-1e0885dc2585/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 Na3AlF6 / P2_1/c (14) / materials id 3416](https://mdr.nims.go.jp/datasets/e26b64e7-3c33-404f-887e-24ffb1b8d5ef) ## 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: - [ 5.397759100000000, 0.000000000000000, 0.001516500000000 ] # a - [ 0.000000000000000, 5.614790720000000, 0.000000000000000 ] # b - [ -5.367314380000000, 0.000000000000000, 7.765892760000000 ] # c points: - symbol: F # 1 coordinates: [ 0.231868180000000, 0.768520530000000, 0.067266010000000 ] mass: 18.998403 - symbol: F # 2 coordinates: [ 0.768131820000000, 0.268520530000000, 0.432733990000000 ] mass: 18.998403 - symbol: F # 3 coordinates: [ 0.768131820000000, 0.231479470000000, 0.932733990000000 ] mass: 18.998403 - symbol: F # 4 coordinates: [ 0.231868180000000, 0.731479470000000, 0.567266010000000 ] mass: 18.998403 - symbol: F # 5 coordinates: [ 0.678314100000000, 0.675109830000000, 0.952204010000000 ] mass: 18.998403 - symbol: F # 6 coordinates: [ 0.321685900000000, 0.175109830000000, 0.547795990000000 ] mass: 18.998403 - symbol: F # 7 coordinates: [ 0.321685900000000, 0.324890170000000, 0.047795990000000 ] mass: 18.998403 - symbol: F # 8 coordinates: [ 0.678314100000000, 0.824890170000000, 0.452204010000000 ] mass: 18.998403 - symbol: F # 9 coordinates: [ 0.889221480000000, 0.950766850000000, 0.280470490000000 ] mass: 18.998403 - symbol: F # 10 coordinates: [ 0.110778520000000, 0.450766850000000, 0.219529510000000 ] mass: 18.998403 - symbol: F # 11 coordinates: [ 0.110778520000000, 0.049233150000000, 0.719529510000000 ] mass: 18.998403 - symbol: F # 12 coordinates: [ 0.889221480000000, 0.549233150000000, 0.780470490000000 ] mass: 18.998403 - symbol: Na # 13 coordinates: [ 0.270245280000000, 0.444777800000000, 0.753885210000000 ] mass: 22.989769 - symbol: Na # 14 coordinates: [ 0.729754720000000, 0.944777800000000, 0.746114790000000 ] mass: 22.989769 - symbol: Na # 15 coordinates: [ 0.729754720000000, 0.555222200000000, 0.246114790000000 ] mass: 22.989769 - symbol: Na # 16 coordinates: [ 0.270245280000000, 0.055222200000000, 0.253885210000000 ] mass: 22.989769 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reciprocal_lattice: # without 2pi - [ 0.185226099130481, 0.000000000000000, 0.128017053047013 ] # a* - [ 0.000000000000000, 0.178101028135916, 0.000000000000000 ] # b* - [ -0.000036170391224, 0.000000000000000, 0.128743197084665 ] # c*unit_cell: lattice: - [ 5.397759100000000, 0.000000000000000, 0.001516500000000 ] # a - [ 0.000000000000000, 5.614790720000000, 0.000000000000000 ] # b - [ -5.367314380000000, 0.000000000000000, 7.765892760000000 ] # c points: - symbol: F # 1 coordinates: [ 0.231868180000000, 0.768520530000000, 0.067266010000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.768131820000000, 0.268520530000000, 0.432733990000000 ] mass: 18.998403 reduced_to: 2 - symbol: F # 3 coordinates: [ 0.768131820000000, 0.231479470000000, 0.932733990000000 ] mass: 18.998403 reduced_to: 3 - symbol: F # 4 coordinates: [ 0.231868180000000, 0.731479470000000, 0.567266010000000 ] mass: 18.998403 reduced_to: 4 - symbol: F # 5 coordinates: [ 0.678314100000000, 0.675109830000000, 0.952204010000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.321685900000000, 0.175109830000000, 0.547795990000000 ] mass: 18.998403 reduced_to: 6 - symbol: F # 7 coordinates: [ 0.321685900000000, 0.324890170000000, 0.047795990000000 ] mass: 18.998403 reduced_to: 7 - symbol: F # 8 coordinates: [ 0.678314100000000, 0.824890170000000, 0.452204010000000 ] mass: 18.998403 reduced_to: 8 - symbol: F # 9 coordinates: [ 0.889221480000000, 0.950766850000000, 0.280470490000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.110778520000000, 0.450766850000000, 0.219529510000000 ] mass: 18.998403 reduced_to: 10 - symbol: F # 11 coordinates: [ 0.110778520000000, 0.049233150000000, 0.719529510000000 ] mass: 18.998403 reduced_to: 11 - symbol: F # 12 coordinates: [ 0.889221480000000, 0.549233150000000, 0.780470490000000 ] mass: 18.998403 reduced_to: 12 - symbol: Na # 13 coordinates: [ 0.270245280000000, 0.444777800000000, 0.753885210000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.729754720000000, 0.944777800000000, 0.746114790000000 ] mass: 22.989769 reduced_to: 14 - symbol: Na # 15 coordinates: [ 0.729754720000000, 0.555222200000000, 0.246114790000000 ] mass: 22.989769 reduced_to: 15 - symbol: Na # 16 coordinates: [ 0.270245280000000, 0.055222200000000, 0.253885210000000 ] mass: 22.989769 reduced_to: 16 - symbol: Na # 17 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 18 - symbol: Al # 19 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 19 - symbol: Al # 20 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 20supercell: lattice: - [ 10.795518200000000, 0.000000000000000, 0.003033000000000 ] # a - [ 0.000000000000000, 11.229581440000000, 0.000000000000000 ] # b - [ -5.367314380000000, 0.000000000000000, 7.765892760000000 ] # c points: - symbol: F # 1 coordinates: [ 0.115934090000000, 0.384260265000000, 0.067266010000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 2 coordinates: [ 0.615934090000000, 0.384260265000000, 0.067266010000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 3 coordinates: [ 0.115934090000000, 0.884260265000000, 0.067266010000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 4 coordinates: [ 0.615934090000000, 0.884260265000000, 0.067266010000000 ] mass: 18.998403 reduced_to: 1 - symbol: F # 5 coordinates: [ 0.384065910000000, 0.134260265000000, 0.432733990000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 6 coordinates: [ 0.884065910000000, 0.134260265000000, 0.432733990000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 7 coordinates: [ 0.384065910000000, 0.634260265000000, 0.432733990000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 8 coordinates: [ 0.884065910000000, 0.634260265000000, 0.432733990000000 ] mass: 18.998403 reduced_to: 5 - symbol: F # 9 coordinates: [ 0.384065910000000, 0.115739735000000, 0.932733990000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 10 coordinates: [ 0.884065910000000, 0.115739735000000, 0.932733990000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 11 coordinates: [ 0.384065910000000, 0.615739735000000, 0.932733990000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 12 coordinates: [ 0.884065910000000, 0.615739735000000, 0.932733990000000 ] mass: 18.998403 reduced_to: 9 - symbol: F # 13 coordinates: [ 0.115934090000000, 0.365739735000000, 0.567266010000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 14 coordinates: [ 0.615934090000000, 0.365739735000000, 0.567266010000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 15 coordinates: [ 0.115934090000000, 0.865739735000000, 0.567266010000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 16 coordinates: [ 0.615934090000000, 0.865739735000000, 0.567266010000000 ] mass: 18.998403 reduced_to: 13 - symbol: F # 17 coordinates: [ 0.339157050000000, 0.337554915000000, 0.952204010000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 18 coordinates: [ 0.839157050000000, 0.337554915000000, 0.952204010000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 19 coordinates: [ 0.339157050000000, 0.837554915000000, 0.952204010000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 20 coordinates: [ 0.839157050000000, 0.837554915000000, 0.952204010000000 ] mass: 18.998403 reduced_to: 17 - symbol: F # 21 coordinates: [ 0.160842950000000, 0.087554915000000, 0.547795990000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 22 coordinates: [ 0.660842950000000, 0.087554915000000, 0.547795990000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 23 coordinates: [ 0.160842950000000, 0.587554915000000, 0.547795990000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 24 coordinates: [ 0.660842950000000, 0.587554915000000, 0.547795990000000 ] mass: 18.998403 reduced_to: 21 - symbol: F # 25 coordinates: [ 0.160842950000000, 0.162445085000000, 0.047795990000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 26 coordinates: [ 0.660842950000000, 0.162445085000000, 0.047795990000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 27 coordinates: [ 0.160842950000000, 0.662445085000000, 0.047795990000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 28 coordinates: [ 0.660842950000000, 0.662445085000000, 0.047795990000000 ] mass: 18.998403 reduced_to: 25 - symbol: F # 29 coordinates: [ 0.339157050000000, 0.412445085000000, 0.452204010000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 30 coordinates: [ 0.839157050000000, 0.412445085000000, 0.452204010000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 31 coordinates: [ 0.339157050000000, 0.912445085000000, 0.452204010000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 32 coordinates: [ 0.839157050000000, 0.912445085000000, 0.452204010000000 ] mass: 18.998403 reduced_to: 29 - symbol: F # 33 coordinates: [ 0.444610740000000, 0.475383425000000, 0.280470490000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 34 coordinates: [ 0.944610740000000, 0.475383425000000, 0.280470490000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 35 coordinates: [ 0.444610740000000, 0.975383425000000, 0.280470490000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 36 coordinates: [ 0.944610740000000, 0.975383425000000, 0.280470490000000 ] mass: 18.998403 reduced_to: 33 - symbol: F # 37 coordinates: [ 0.055389260000000, 0.225383425000000, 0.219529510000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 38 coordinates: [ 0.555389260000000, 0.225383425000000, 0.219529510000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 39 coordinates: [ 0.055389260000000, 0.725383425000000, 0.219529510000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 40 coordinates: [ 0.555389260000000, 0.725383425000000, 0.219529510000000 ] mass: 18.998403 reduced_to: 37 - symbol: F # 41 coordinates: [ 0.055389260000000, 0.024616575000000, 0.719529510000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 42 coordinates: [ 0.555389260000000, 0.024616575000000, 0.719529510000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 43 coordinates: [ 0.055389260000000, 0.524616575000000, 0.719529510000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 44 coordinates: [ 0.555389260000000, 0.524616575000000, 0.719529510000000 ] mass: 18.998403 reduced_to: 41 - symbol: F # 45 coordinates: [ 0.444610740000000, 0.274616575000000, 0.780470490000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 46 coordinates: [ 0.944610740000000, 0.274616575000000, 0.780470490000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 47 coordinates: [ 0.444610740000000, 0.774616575000000, 0.780470490000000 ] mass: 18.998403 reduced_to: 45 - symbol: F # 48 coordinates: [ 0.944610740000000, 0.774616575000000, 0.780470490000000 ] mass: 18.998403 reduced_to: 45 - symbol: Na # 49 coordinates: [ 0.135122640000000, 0.222388900000000, 0.753885210000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 50 coordinates: [ 0.635122640000000, 0.222388900000000, 0.753885210000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 51 coordinates: [ 0.135122640000000, 0.722388900000000, 0.753885210000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 52 coordinates: [ 0.635122640000000, 0.722388900000000, 0.753885210000000 ] mass: 22.989769 reduced_to: 49 - symbol: Na # 53 coordinates: [ 0.364877360000000, 0.472388900000000, 0.746114790000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 54 coordinates: [ 0.864877360000000, 0.472388900000000, 0.746114790000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 55 coordinates: [ 0.364877360000000, 0.972388900000000, 0.746114790000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 56 coordinates: [ 0.864877360000000, 0.972388900000000, 0.746114790000000 ] mass: 22.989769 reduced_to: 53 - symbol: Na # 57 coordinates: [ 0.364877360000000, 0.277611100000000, 0.246114790000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 58 coordinates: [ 0.864877360000000, 0.277611100000000, 0.246114790000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 59 coordinates: [ 0.364877360000000, 0.777611100000000, 0.246114790000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 60 coordinates: [ 0.864877360000000, 0.777611100000000, 0.246114790000000 ] mass: 22.989769 reduced_to: 57 - symbol: Na # 61 coordinates: [ 0.135122640000000, 0.027611100000000, 0.253885210000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 62 coordinates: [ 0.635122640000000, 0.027611100000000, 0.253885210000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 63 coordinates: [ 0.135122640000000, 0.527611100000000, 0.253885210000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 64 coordinates: [ 0.635122640000000, 0.527611100000000, 0.253885210000000 ] mass: 22.989769 reduced_to: 61 - symbol: Na # 65 coordinates: [ 0.250000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 66 coordinates: [ 0.750000000000000, 0.250000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 67 coordinates: [ 0.250000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 68 coordinates: [ 0.750000000000000, 0.750000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 65 - symbol: Na # 69 coordinates: [ 0.250000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 70 coordinates: [ 0.750000000000000, 0.000000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 71 coordinates: [ 0.250000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Na # 72 coordinates: [ 0.750000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 69 - symbol: Al # 73 coordinates: [ 0.000000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 74 coordinates: [ 0.500000000000000, 0.250000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 75 coordinates: [ 0.000000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 76 coordinates: [ 0.500000000000000, 0.750000000000000, 0.000000000000000 ] mass: 26.981539 reduced_to: 73 - symbol: Al # 77 coordinates: [ 0.000000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 78 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 79 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 77 - symbol: Al # 80 coordinates: [ 0.500000000000000, 0.500000000000000, 0.500000000000000 ] mass: 26.981539 reduced_to: 77born_effective_charge:- # 1 (F) - [ -0.940069980000000, -0.158053630000000, -0.075971740000000 ] - [ -0.159399130000000, -1.121230710000000, -0.099198800000000 ] - [ -0.076143280000000, -0.095597940000000, -0.876809190000000 ]- # 2 (F) - [ -0.940069980000000, 0.158053630000000, -0.075971740000000 ] - [ 0.159399130000000, -1.121230710000000, 0.099198800000000 ] - [ -0.076143280000000, 0.095597940000000, -0.876809190000000 ]- # 3 (F) - [ -0.940069980000000, -0.158053630000000, -0.075971740000000 ] - [ -0.159399130000000, -1.121230710000000, -0.099198800000000 ] - [ -0.076143280000000, -0.095597940000000, -0.876809190000000 ]- # 4 (F) - [ -0.940069980000000, 0.158053630000000, -0.075971740000000 ] - [ 0.159399130000000, -1.121230710000000, 0.099198800000000 ] - [ -0.076143280000000, 0.095597940000000, -0.876809190000000 ]- # 5 (F) - [ -1.096068280000000, 0.166597180000000, -0.042793650000000 ] - [ 0.165722520000000, -0.961738270000000, 0.043411180000000 ] - [ -0.045700990000000, 0.043723890000000, -0.862062960000000 ]- # 6 (F) - [ -1.096068280000000, -0.166597180000000, -0.042793650000000 ] - [ -0.165722520000000, -0.961738270000000, -0.043411180000000 ] - [ -0.045700990000000, -0.043723890000000, -0.862062960000000 ]- # 7 (F) - [ -1.096068280000000, 0.166597180000000, -0.042793650000000 ] - [ 0.165722520000000, -0.961738270000000, 0.043411180000000 ] - [ -0.045700990000000, 0.043723890000000, -0.862062960000000 ]- # 8 (F) - [ -1.096068280000000, -0.166597180000000, -0.042793650000000 ] - [ -0.165722520000000, -0.961738270000000, -0.043411180000000 ] - [ -0.045700990000000, -0.043723890000000, -0.862062960000000 ]- # 9 (F) - [ -0.887192940000000, -0.001524090000000, 0.110877640000000 ] - [ -0.006120290000000, -0.836499000000000, -0.061346800000000 ] - [ 0.109599310000000, -0.058072250000000, -1.186215050000000 ]- # 10 (F) - [ -0.887192940000000, 0.001524090000000, 0.110877640000000 ] - [ 0.006120290000000, -0.836499000000000, 0.061346800000000 ] - [ 0.109599310000000, 0.058072250000000, -1.186215050000000 ]- # 11 (F) - [ -0.887192940000000, -0.001524090000000, 0.110877640000000 ] - [ -0.006120290000000, -0.836499000000000, -0.061346800000000 ] - [ 0.109599310000000, -0.058072250000000, -1.186215050000000 ]- # 12 (F) - [ -0.887192940000000, 0.001524090000000, 0.110877640000000 ] - [ 0.006120290000000, -0.836499000000000, 0.061346800000000 ] - [ 0.109599310000000, 0.058072250000000, -1.186215050000000 ]- # 13 (Na) - [ 1.071059130000000, 0.004038530000000, 0.008290000000000 ] - [ 0.011030870000000, 1.065689480000000, 0.017728740000000 ] - [ -0.001250830000000, 0.025406440000000, 1.072500730000000 ]- # 14 (Na) - [ 1.071059130000000, -0.004038530000000, 0.008290000000000 ] - [ -0.011030870000000, 1.065689480000000, -0.017728740000000 ] - [ -0.001250830000000, -0.025406440000000, 1.072500730000000 ]- # 15 (Na) - [ 1.071059130000000, 0.004038530000000, 0.008290000000000 ] - [ 0.011030870000000, 1.065689480000000, 0.017728740000000 ] - [ -0.001250830000000, 0.025406440000000, 1.072500730000000 ]- # 16 (Na) - [ 1.071059130000000, -0.004038530000000, 0.008290000000000 ] - [ -0.011030870000000, 1.065689480000000, -0.017728740000000 ] - [ -0.001250830000000, -0.025406440000000, 1.072500730000000 ]- # 17 (Na) - [ 1.046818660000000, 0.013166740000000, -0.023114760000000 ] - [ -0.013655100000000, 1.060325820000000, 0.006378760000000 ] - [ 0.018670200000000, 0.017736070000000, 1.056493710000000 ]- # 18 (Na) - [ 1.046818660000000, -0.013166740000000, -0.023114760000000 ] - [ 0.013655100000000, 1.060325820000000, -0.006378760000000 ] - [ 0.018670200000000, -0.017736070000000, 1.056493710000000 ]- # 19 (Al) - [ 2.657725470000000, 0.016973250000000, 0.022310270000000 ] - [ 0.011112960000000, 2.647231170000000, -0.002414570000000 ] - [ 0.008321350000000, 0.001167610000000, 2.648679260000000 ]- # 20 (Al) - [ 2.657725470000000, -0.016973250000000, 0.022310270000000 ] - [ -0.011112960000000, 2.647231170000000, 0.002414570000000 ] - [ 0.008321350000000, -0.001167610000000, 2.648679260000000 ]dielectric_constant: - [ 1.899089790000000, 0.000000000000000, 0.001534410000000 ] - [ 0.000000000000000, 1.895820460000000, 0.000000000000000 ] - [ 0.001534520000000, 0.000000000000000, 1.898821420000000 ]displacements:- atom: 1 displacement: [ 0.0099999996053357, 0.0000000000000000, 0.0000028094991126 ] forces: - [ -0.0639856100000000, -0.0368012400000000, -0.0078134900000000 ] - [ 0.0021326800000000, 0.0001449100000000, -0.0002881700000000 ] - [ -0.0000788400000000, 0.0002963600000000, -0.0003836300000000 ] - [ 0.0006285600000000, 0.0002099100000000, -0.0003664000000000 ] - [ -0.0007117100000000, -0.0003069100000000, 0.0007942400000000 ] - [ -0.0000685800000000, 0.0002347000000000, 0.0002112900000000 ] - [ -0.0007130900000000, 0.0005586300000000, 0.0009773700000000 ] - [ -0.0000683900000000, -0.0000760300000000, -0.0000684300000000 ] - [ 0.0002057100000000, -0.0007411000000000, 0.0002059800000000 ] - [ -0.0008083000000000, 0.0021468600000000, 0.0011391100000000 ] - [ 0.0006016500000000, 0.0008377400000000, 0.0002073700000000 ] - [ -0.0006782900000000, -0.0020737900000000, 0.0008004500000000 ] - [ 0.0004414500000000, -0.0002499100000000, -0.0015216700000000 ] - [ 0.0007787800000000, -0.0006384800000000, 0.0013156100000000 ] - [ 0.0002975100000000, 0.0001544300000000, -0.0006117100000000 ] - [ 0.0003402500000000, 0.0000836600000000, -0.0002153100000000 ] - [ 0.0049704000000000, -0.0016393900000000, -0.0015745500000000 ] - [ 0.0185790200000000, 0.0053856200000000, 0.0083972900000000 ] - [ 0.0002886900000000, 0.0002322500000000, -0.0004247800000000 ] - [ 0.0001223100000000, -0.0000633500000000, -0.0003325900000000 ] - [ -0.0001039800000000, 0.0002275600000000, -0.0002242000000000 ] - [ -0.0000464600000000, 0.0001402500000000, 0.0007922700000000 ] - [ -0.0001801600000000, -0.0001190400000000, -0.0002996600000000 ] - [ 0.0001310500000000, 0.0002347000000000, 0.0013132500000000 ] - [ -0.0037612600000000, -0.0067622400000000, -0.0001497400000000 ] - [ 0.0011159000000000, 0.0000825800000000, 0.0003283000000000 ] - [ -0.0016216300000000, 0.0017420000000000, 0.0001338000000000 ] - [ 0.0004545900000000, -0.0001884600000000, 0.0004006100000000 ] - [ -0.0010088800000000, -0.0000179100000000, 0.0011807100000000 ] - [ 0.0005445800000000, -0.0002041400000000, -0.0006555500000000 ] - [ 0.0000623600000000, 0.0000830900000000, -0.0002928500000000 ] - [ 0.0003403600000000, 0.0001491700000000, -0.0004087000000000 ] - [ 0.0023075800000000, 0.0020388900000000, 0.0045430000000000 ] - [ 0.0010964300000000, -0.0005580500000000, -0.0014062100000000 ] - [ -0.0001816400000000, 0.0002416600000000, 0.0007734800000000 ] - [ 0.0000430700000000, 0.0007192200000000, 0.0001904400000000 ] - [ 0.0041347300000000, 0.0107228900000000, -0.0072775100000000 ] - [ 0.0013319700000000, -0.0002704400000000, -0.0001589000000000 ] - [ -0.0002567300000000, 0.0000728200000000, -0.0005621800000000 ] - [ 0.0005347100000000, 0.0006139400000000, -0.0004347000000000 ] - [ 0.0000960000000000, -0.0002755300000000, -0.0008258600000000 ] - [ 0.0003682400000000, -0.0001270100000000, -0.0001861400000000 ] - [ 0.0001062600000000, 0.0001690000000000, -0.0025242100000000 ] - [ 0.0005857700000000, -0.0005273000000000, 0.0003702200000000 ] - [ 0.0009518100000000, -0.0005713400000000, 0.0001294100000000 ] - [ -0.0045764700000000, 0.0014029300000000, 0.0036382900000000 ] - [ 0.0000406900000000, -0.0001446200000000, 0.0004091000000000 ] - [ -0.0006007600000000, -0.0002326600000000, 0.0004510100000000 ] - [ 0.0004781500000000, 0.0011514000000000, 0.0016842700000000 ] - [ -0.0006974500000000, -0.0007884200000000, -0.0015289100000000 ] - [ 0.0003384000000000, -0.0004812300000000, 0.0003476300000000 ] - [ 0.0001064600000000, 0.0000932400000000, -0.0004068600000000 ] - [ -0.0009758100000000, -0.0001185800000000, 0.0005211300000000 ] - [ 0.0013631300000000, 0.0012702900000000, -0.0018489400000000 ] - [ -0.0004388500000000, -0.0000473300000000, 0.0002584200000000 ] - [ -0.0000842400000000, -0.0003433400000000, -0.0001079300000000 ] - [ 0.0001701700000000, 0.0020969700000000, -0.0021411700000000 ] - [ -0.0022539000000000, -0.0002380000000000, 0.0012435800000000 ] - [ -0.0002629400000000, -0.0005073500000000, -0.0001244400000000 ] - [ -0.0005149600000000, 0.0000000300000000, 0.0001640600000000 ] - [ 0.0012148300000000, -0.0008260600000000, -0.0000229000000000 ] - [ -0.0000422100000000, 0.0000524000000000, -0.0001995100000000 ] - [ 0.0046199400000000, -0.0019768000000000, -0.0020515800000000 ] - [ -0.0008531600000000, -0.0001713800000000, -0.0002725300000000 ] - [ 0.0007441800000000, 0.0002749800000000, 0.0011312300000000 ] - [ -0.0002923500000000, 0.0001034200000000, -0.0007474700000000 ] - [ 0.0001725200000000, -0.0001142500000000, 0.0001078600000000 ] - [ -0.0000972800000000, -0.0001490300000000, -0.0001315800000000 ] - [ 0.0000460100000000, 0.0003680200000000, 0.0001425000000000 ] - [ -0.0004609100000000, -0.0005382400000000, -0.0000852400000000 ] - [ 0.0073487300000000, 0.0032788500000000, -0.0010071200000000 ] - [ -0.0020316500000000, 0.0016658400000000, -0.0001222800000000 ] - [ 0.0326536000000000, 0.0186970100000000, 0.0067357200000000 ] - [ -0.0044674900000000, 0.0016734200000000, -0.0001853300000000 ] - [ 0.0022727100000000, 0.0003397900000000, 0.0003949500000000 ] - [ -0.0011403500000000, -0.0007626600000000, -0.0000667900000000 ] - [ -0.0003079500000000, -0.0005455800000000, 0.0007548500000000 ] - [ -0.0000907400000000, -0.0000748200000000, -0.0007486200000000 ] - [ -0.0008403300000000, 0.0006724100000000, 0.0031552500000000 ] - [ 0.0001414600000000, -0.0003917900000000, -0.0045377500000000 ]- atom: 1 displacement: [ -0.0099999996053357, 0.0000000000000000, -0.0000028094991126 ] forces: - [ 0.0647982400000000, 0.0377991500000000, 0.0074576500000000 ] - [ -0.0014831100000000, -0.0000370100000000, -0.0005020500000000 ] - [ 0.0007263500000000, -0.0001843800000000, -0.0004097300000000 ] - [ 0.0000184200000000, -0.0001008200000000, -0.0004265100000000 ] - [ 0.0000625400000000, 0.0004152100000000, -0.0000029500000000 ] - [ -0.0005783900000000, -0.0001254000000000, 0.0005871000000000 ] - [ 0.0000611400000000, -0.0004481800000000, -0.0001821300000000 ] - [ -0.0005781400000000, 0.0001854500000000, 0.0008638000000000 ] - [ -0.0008546300000000, 0.0006254500000000, 0.0005872600000000 ] - [ 0.0001777500000000, -0.0022541900000000, -0.0003441300000000 ] - [ -0.0012428000000000, -0.0009380200000000, 0.0005849100000000 ] - [ 0.0000383400000000, 0.0019673300000000, -0.0000069400000000 ] - [ 0.0002044800000000, 0.0001411400000000, 0.0007248200000000 ] - [ -0.0001284100000000, 0.0005272900000000, -0.0021066300000000 ] - [ 0.0003494900000000, -0.0002616300000000, -0.0001822300000000 ] - [ 0.0003068400000000, -0.0001891600000000, -0.0005787600000000 ] - [ -0.0045260600000000, 0.0016318900000000, 0.0008453300000000 ] - [ -0.0185821400000000, -0.0055014200000000, -0.0093085000000000 ] - [ 0.0000931700000000, -0.0002161300000000, -0.0002840000000000 ] - [ 0.0002653100000000, 0.0000759500000000, -0.0003753600000000 ] - [ -0.0002810700000000, -0.0002140500000000, 0.0009337100000000 ] - [ -0.0003339700000000, -0.0001247600000000, -0.0000796700000000 ] - [ -0.0002035200000000, 0.0001320200000000, 0.0010083900000000 ] - [ -0.0005133700000000, -0.0002194800000000, -0.0005970500000000 ] - [ 0.0033115500000000, 0.0068339100000000, 0.0008626100000000 ] - [ -0.0014984800000000, -0.0001011900000000, 0.0003829100000000 ] - [ 0.0012284000000000, -0.0017595400000000, 0.0005753400000000 ] - [ -0.0008368900000000, 0.0001774800000000, 0.0003092200000000 ] - [ 0.0013790700000000, -0.0000003600000000, -0.0019061400000000 ] - [ -0.0001573900000000, 0.0001901700000000, -0.0000478900000000 ] - [ 0.0003255500000000, -0.0000929400000000, -0.0004165900000000 ] - [ 0.0000484800000000, -0.0001584100000000, -0.0002983200000000 ] - [ -0.0026578700000000, -0.0014133000000000, -0.0035251300000000 ] - [ -0.0014755700000000, 0.0011630800000000, 0.0023840500000000 ] - [ -0.0001997500000000, 0.0003625100000000, 0.0002008700000000 ] - [ -0.0004192200000000, -0.0001160400000000, 0.0007796200000000 ] - [ -0.0037479100000000, -0.0102199800000000, 0.0063686700000000 ] - [ -0.0009473800000000, 0.0008659800000000, -0.0008102400000000 ] - [ 0.0006382900000000, 0.0005277900000000, -0.0004137200000000 ] - [ -0.0001558100000000, -0.0000091000000000, -0.0005349100000000 ] - [ 0.0002800600000000, -0.0003225700000000, -0.0001416800000000 ] - [ 0.0000113400000000, -0.0004756400000000, -0.0007850800000000 ] - [ 0.0002645500000000, -0.0007720500000000, 0.0015504400000000 ] - [ -0.0002082700000000, -0.0000737800000000, -0.0013444400000000 ] - [ -0.0013251100000000, -0.0000342300000000, 0.0008329600000000 ] - [ 0.0042327200000000, -0.0019498000000000, -0.0025559000000000 ] - [ -0.0004185000000000, -0.0004555200000000, 0.0005624000000000 ] - [ 0.0002233300000000, -0.0003690600000000, 0.0005202600000000 ] - [ 0.0001896400000000, -0.0011372500000000, -0.0018266500000000 ] - [ 0.0013462600000000, 0.0008009800000000, 0.0013880900000000 ] - [ 0.0003156300000000, 0.0004836400000000, -0.0004934400000000 ] - [ 0.0005435000000000, -0.0000887600000000, 0.0002594800000000 ] - [ 0.0003227600000000, 0.0001228900000000, -0.0003651300000000 ] - [ -0.0020314200000000, -0.0012511400000000, 0.0019758100000000 ] - [ -0.0002106000000000, 0.0000545500000000, -0.0001079900000000 ] - [ -0.0005686200000000, 0.0003454700000000, 0.0002544000000000 ] - [ -0.0007201800000000, -0.0021439800000000, 0.0023529600000000 ] - [ 0.0016006200000000, 0.0002370200000000, -0.0011033000000000 ] - [ -0.0003855200000000, 0.0004995100000000, 0.0002726200000000 ] - [ -0.0001363500000000, -0.0000071100000000, -0.0000167800000000 ] - [ -0.0005671200000000, 0.0008132900000000, -0.0001184700000000 ] - [ 0.0006927700000000, -0.0000579300000000, 0.0000501100000000 ] - [ -0.0039491400000000, 0.0020222200000000, 0.0019488100000000 ] - [ 0.0014984600000000, 0.0001618300000000, 0.0001221100000000 ] - [ -0.0007454000000000, -0.0002757100000000, -0.0011209400000000 ] - [ 0.0002876700000000, -0.0001016200000000, 0.0007346700000000 ] - [ -0.0001716700000000, 0.0001141900000000, -0.0001061200000000 ] - [ 0.0000965400000000, 0.0001478200000000, 0.0001302400000000 ] - [ -0.0000372600000000, -0.0003745800000000, -0.0001427000000000 ] - [ 0.0004583700000000, 0.0005388700000000, 0.0000852500000000 ] - [ -0.0069402700000000, -0.0029444900000000, 0.0008826700000000 ] - [ 0.0020333000000000, -0.0016761000000000, 0.0001218500000000 ] - [ -0.0330463300000000, -0.0198673900000000, -0.0071427800000000 ] - [ 0.0044513100000000, -0.0016514400000000, 0.0001830000000000 ] - [ -0.0022750100000000, -0.0003368100000000, -0.0003961500000000 ] - [ 0.0011386000000000, 0.0007542200000000, 0.0000673600000000 ] - [ 0.0003095200000000, 0.0005415000000000, -0.0007581100000000 ] - [ 0.0000903500000000, 0.0000712700000000, 0.0007520100000000 ] - [ 0.0008422800000000, -0.0006707900000000, -0.0031581200000000 ] - [ -0.0001243500000000, 0.0003922200000000, 0.0045196400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0359874400000000, -0.1025035600000000, -0.0252878500000000 ] - [ 0.0004143800000000, -0.0007440000000000, -0.0004991800000000 ] - [ 0.0005626000000000, 0.0028417700000000, -0.0002259700000000 ] - [ 0.0004794900000000, 0.0007603500000000, -0.0003087200000000 ] - [ -0.0008285100000000, 0.0005489800000000, -0.0006611500000000 ] - [ -0.0001957100000000, 0.0002883500000000, 0.0005666500000000 ] - [ 0.0000385200000000, 0.0005388200000000, 0.0014440100000000 ] - [ -0.0005045000000000, 0.0002822700000000, 0.0000831700000000 ] - [ -0.0010053800000000, -0.0002343100000000, 0.0004722100000000 ] - [ 0.0018695100000000, 0.0018834300000000, 0.0016889100000000 ] - [ 0.0005661100000000, 0.0005530500000000, 0.0002972600000000 ] - [ -0.0023560500000000, 0.0024811900000000, -0.0007261100000000 ] - [ 0.0005197400000000, -0.0014603200000000, -0.0004539200000000 ] - [ 0.0009065000000000, -0.0014266500000000, 0.0003279700000000 ] - [ 0.0001160900000000, 0.0009299000000000, -0.0004725600000000 ] - [ 0.0001865600000000, 0.0008545800000000, -0.0005595500000000 ] - [ 0.0000953100000000, -0.0017435300000000, -0.0003163000000000 ] - [ 0.0050995200000000, -0.0038931700000000, 0.0015999000000000 ] - [ 0.0002089700000000, 0.0009400400000000, -0.0004177700000000 ] - [ -0.0001871800000000, 0.0014909400000000, -0.0004437000000000 ] - [ -0.0000917800000000, 0.0004876000000000, -0.0000127700000000 ] - [ -0.0000357700000000, 0.0004564700000000, 0.0005899600000000 ] - [ -0.0002580900000000, -0.0000454500000000, 0.0004876500000000 ] - [ -0.0000982000000000, -0.0000390300000000, 0.0004483800000000 ] - [ -0.0063245800000000, 0.0227120100000000, 0.0021332600000000 ] - [ 0.0002484500000000, -0.0001978300000000, 0.0004313700000000 ] - [ -0.0000709800000000, 0.0056587200000000, -0.0002048700000000 ] - [ -0.0003296700000000, 0.0002674800000000, 0.0003755800000000 ] - [ 0.0003426400000000, -0.0017725300000000, 0.0013240000000000 ] - [ -0.0001593000000000, -0.0010688100000000, -0.0003817900000000 ] - [ 0.0002935700000000, 0.0009370300000000, -0.0004261400000000 ] - [ 0.0004197300000000, 0.0007173500000000, -0.0002638700000000 ] - [ 0.0019981600000000, -0.0002157500000000, 0.0026842100000000 ] - [ -0.0013608200000000, -0.0006340100000000, 0.0010342400000000 ] - [ -0.0004669400000000, 0.0011589300000000, 0.0002002100000000 ] - [ 0.0001269900000000, 0.0012237400000000, 0.0003337200000000 ] - [ 0.0103969200000000, 0.0081637000000000, -0.0085166000000000 ] - [ -0.0000628100000000, -0.0002232500000000, -0.0004307600000000 ] - [ -0.0004978600000000, 0.0018939800000000, -0.0000342800000000 ] - [ 0.0004382800000000, 0.0008473000000000, -0.0004769200000000 ] - [ -0.0001099200000000, 0.0006585100000000, 0.0003747400000000 ] - [ 0.0003399200000000, 0.0002091800000000, -0.0005284400000000 ] - [ 0.0010675800000000, -0.0005680100000000, -0.0030988100000000 ] - [ 0.0001466300000000, -0.0007335700000000, -0.0001633100000000 ] - [ -0.0001228400000000, -0.0008513500000000, 0.0005638000000000 ] - [ 0.0016430700000000, 0.0012033800000000, 0.0125557200000000 ] - [ -0.0001524500000000, 0.0002244200000000, 0.0004549500000000 ] - [ -0.0002605800000000, 0.0010493200000000, -0.0002676000000000 ] - [ 0.0018595200000000, 0.0008082000000000, -0.0012930000000000 ] - [ -0.0003886100000000, 0.0004093300000000, -0.0005644700000000 ] - [ -0.0001267700000000, -0.0010867400000000, 0.0005560100000000 ] - [ 0.0006646600000000, -0.0006738100000000, 0.0000852300000000 ] - [ -0.0004936400000000, 0.0006692600000000, -0.0000978500000000 ] - [ 0.0010971200000000, 0.0021761600000000, 0.0031236200000000 ] - [ -0.0002324100000000, -0.0006504200000000, 0.0001801900000000 ] - [ -0.0005130100000000, -0.0015141700000000, -0.0003599600000000 ] - [ 0.0007562400000000, 0.0040862700000000, 0.0010427900000000 ] - [ -0.0014951300000000, 0.0012090900000000, 0.0004032300000000 ] - [ -0.0007881900000000, -0.0015730600000000, -0.0003841500000000 ] - [ -0.0000414300000000, -0.0008174200000000, -0.0000697000000000 ] - [ -0.0000264200000000, -0.0023942400000000, 0.0009591600000000 ] - [ 0.0004094300000000, -0.0004476100000000, -0.0001427100000000 ] - [ -0.0004425600000000, 0.0055108400000000, 0.0020769400000000 ] - [ -0.0001915600000000, 0.0003046400000000, -0.0000501500000000 ] - [ 0.0002667900000000, 0.0011947500000000, 0.0014089900000000 ] - [ -0.0003023500000000, 0.0006422200000000, -0.0009441900000000 ] - [ 0.0001055300000000, -0.0009388700000000, -0.0004214600000000 ] - [ -0.0000227500000000, -0.0006791800000000, 0.0002032400000000 ] - [ 0.0011344100000000, -0.0021978600000000, -0.0002674500000000 ] - [ -0.0005278000000000, -0.0009863200000000, -0.0000620600000000 ] - [ 0.0022487500000000, 0.0051366500000000, -0.0004375700000000 ] - [ 0.0010326100000000, 0.0011300400000000, 0.0002019800000000 ] - [ 0.0182615300000000, 0.0538713900000000, 0.0106420700000000 ] - [ 0.0000498500000000, 0.0017103900000000, -0.0001630700000000 ] - [ 0.0017211100000000, -0.0064306500000000, 0.0006233500000000 ] - [ -0.0004555100000000, -0.0017104900000000, -0.0000152500000000 ] - [ -0.0001250800000000, -0.0018686800000000, -0.0002874300000000 ] - [ 0.0001808400000000, -0.0020648100000000, 0.0005407400000000 ] - [ 0.0001770800000000, 0.0018520700000000, 0.0009477800000000 ] - [ -0.0008501500000000, 0.0014154000000000, -0.0027277600000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0386399900000000, 0.1059195000000000, 0.0255276700000000 ] - [ 0.0002320200000000, 0.0008517500000000, -0.0002957900000000 ] - [ 0.0000812500000000, -0.0027279500000000, -0.0005661800000000 ] - [ 0.0001678700000000, -0.0006494700000000, -0.0004841500000000 ] - [ 0.0001798500000000, -0.0004298400000000, 0.0014570000000000 ] - [ -0.0004555900000000, -0.0001736600000000, 0.0002272800000000 ] - [ -0.0006832100000000, -0.0004366000000000, -0.0006422200000000 ] - [ -0.0001448800000000, -0.0001761700000000, 0.0007095000000000 ] - [ 0.0003627400000000, 0.0001343700000000, 0.0003222000000000 ] - [ -0.0025303600000000, -0.0019879600000000, -0.0009037900000000 ] - [ -0.0012103700000000, -0.0006675800000000, 0.0004953000000000 ] - [ 0.0016829100000000, -0.0025761200000000, 0.0015051200000000 ] - [ 0.0001286600000000, 0.0013487600000000, -0.0003386500000000 ] - [ -0.0002593400000000, 0.0013126800000000, -0.0011194000000000 ] - [ 0.0005326300000000, -0.0010406500000000, -0.0003212600000000 ] - [ 0.0004598600000000, -0.0009614300000000, -0.0002348100000000 ] - [ 0.0002663100000000, 0.0017626700000000, -0.0003869600000000 ] - [ -0.0046109300000000, 0.0039511400000000, -0.0022722300000000 ] - [ 0.0001799300000000, -0.0009275800000000, -0.0002916600000000 ] - [ 0.0005685200000000, -0.0014754700000000, -0.0002662200000000 ] - [ -0.0002921000000000, -0.0004705600000000, 0.0007241200000000 ] - [ -0.0003468600000000, -0.0004372200000000, 0.0001217600000000 ] - [ -0.0001283300000000, 0.0000524900000000, 0.0002233800000000 ] - [ -0.0002899600000000, 0.0000439000000000, 0.0002593000000000 ] - [ 0.0060905000000000, -0.0232515300000000, -0.0014708700000000 ] - [ -0.0006319100000000, 0.0001894700000000, 0.0002773200000000 ] - [ -0.0003017500000000, -0.0056031400000000, 0.0009073600000000 ] - [ -0.0000562100000000, -0.0002835700000000, 0.0003339600000000 ] - [ 0.0000370300000000, 0.0017418300000000, -0.0020574800000000 ] - [ 0.0005461200000000, 0.0010543800000000, -0.0003266400000000 ] - [ 0.0000965700000000, -0.0009447400000000, -0.0002796400000000 ] - [ -0.0000322500000000, -0.0007264600000000, -0.0004461400000000 ] - [ -0.0023752700000000, 0.0007964100000000, -0.0017132500000000 ] - [ 0.0009822100000000, 0.0012259700000000, -0.0000671700000000 ] - [ 0.0000889200000000, -0.0005550700000000, 0.0007815400000000 ] - [ -0.0005073300000000, -0.0006202000000000, 0.0006363300000000 ] - [ -0.0101617800000000, -0.0076289600000000, 0.0076511000000000 ] - [ 0.0004402100000000, 0.0008305200000000, -0.0005464600000000 ] - [ 0.0008708500000000, -0.0012873400000000, -0.0009365800000000 ] - [ -0.0000586300000000, -0.0002478100000000, -0.0004922700000000 ] - [ 0.0004897400000000, -0.0012574600000000, -0.0013539200000000 ] - [ 0.0000382000000000, -0.0008077800000000, -0.0004409800000000 ] - [ -0.0006853600000000, -0.0000456100000000, 0.0021191900000000 ] - [ 0.0002298700000000, 0.0001233500000000, -0.0008079100000000 ] - [ -0.0002554000000000, 0.0002538100000000, 0.0004046400000000 ] - [ -0.0020362800000000, -0.0017520700000000, -0.0116277700000000 ] - [ -0.0002262100000000, -0.0008270300000000, 0.0005171900000000 ] - [ -0.0001195600000000, -0.0016474400000000, 0.0012277000000000 ] - [ -0.0012037000000000, -0.0008199400000000, 0.0011444600000000 ] - [ 0.0010368900000000, -0.0004153500000000, 0.0004139400000000 ] - [ 0.0007739600000000, 0.0010906400000000, -0.0006960800000000 ] - [ -0.0000099500000000, 0.0006803700000000, -0.0002293400000000 ] - [ -0.0001594900000000, -0.0006587900000000, 0.0002454200000000 ] - [ -0.0017513200000000, -0.0021410000000000, -0.0029855000000000 ] - [ -0.0004205700000000, 0.0006519700000000, -0.0000327300000000 ] - [ -0.0001360900000000, 0.0015138600000000, 0.0005118700000000 ] - [ -0.0013509700000000, -0.0041362600000000, -0.0008506500000000 ] - [ 0.0008391000000000, -0.0012185300000000, -0.0002499600000000 ] - [ 0.0001303900000000, 0.0015688600000000, 0.0005240900000000 ] - [ -0.0006056000000000, 0.0008136000000000, 0.0002148400000000 ] - [ 0.0006836700000000, 0.0023866600000000, -0.0011129800000000 ] - [ 0.0002392100000000, 0.0004381600000000, -0.0000034400000000 ] - [ 0.0009517900000000, -0.0052505500000000, -0.0019587600000000 ] - [ 0.0008426000000000, -0.0003043700000000, -0.0000955800000000 ] - [ -0.0002718600000000, -0.0011996500000000, -0.0014043300000000 ] - [ 0.0003026900000000, -0.0006417000000000, 0.0009379400000000 ] - [ -0.0001055100000000, 0.0009408600000000, 0.0004164300000000 ] - [ 0.0000220300000000, 0.0006834100000000, -0.0002010400000000 ] - [ -0.0011433800000000, 0.0021978400000000, 0.0002710700000000 ] - [ 0.0005303800000000, 0.0009790400000000, 0.0000621700000000 ] - [ -0.0020192600000000, -0.0049917300000000, 0.0003731200000000 ] - [ -0.0010318900000000, -0.0011165500000000, -0.0002007100000000 ] - [ -0.0204588400000000, -0.0570937700000000, -0.0119274600000000 ] - [ -0.0000452800000000, -0.0017280900000000, 0.0001664600000000 ] - [ -0.0016988100000000, 0.0064035300000000, -0.0006129200000000 ] - [ 0.0004498300000000, 0.0017139000000000, 0.0000145400000000 ] - [ 0.0001240800000000, 0.0018596200000000, 0.0002902100000000 ] - [ -0.0001835600000000, 0.0020513100000000, -0.0005476600000000 ] - [ -0.0001777500000000, -0.0018392400000000, -0.0009440800000000 ] - [ 0.0008543300000000, -0.0013865800000000, 0.0027281000000000 ]- atom: 1 displacement: [ -0.0056856010106330, 0.0000000000000000, 0.0082264172729013 ] forces: - [ 0.0305820700000000, 0.0000885400000000, -0.0354638500000000 ] - [ -0.0006146800000000, -0.0000826800000000, -0.0005283600000000 ] - [ 0.0005632400000000, 0.0000596700000000, -0.0006015300000000 ] - [ 0.0001742800000000, 0.0000377900000000, -0.0003994600000000 ] - [ 0.0003740400000000, -0.0005985000000000, 0.0005853300000000 ] - [ -0.0008525500000000, 0.0002091000000000, 0.0009245300000000 ] - [ 0.0002259800000000, 0.0006394300000000, 0.0004848400000000 ] - [ -0.0006246500000000, -0.0000095900000000, 0.0010809600000000 ] - [ -0.0007821800000000, 0.0003957500000000, 0.0004679800000000 ] - [ 0.0005723500000000, -0.0002313900000000, -0.0011012400000000 ] - [ -0.0010008800000000, -0.0006379800000000, 0.0004047700000000 ] - [ 0.0002134800000000, 0.0001733500000000, -0.0003389100000000 ] - [ -0.0006689000000000, 0.0001038400000000, 0.0009547000000000 ] - [ 0.0014744400000000, -0.0003185100000000, -0.0002214900000000 ] - [ 0.0001614400000000, -0.0001091600000000, -0.0001769800000000 ] - [ 0.0004630500000000, 0.0000037700000000, -0.0004161900000000 ] - [ -0.0035111500000000, 0.0011140300000000, -0.0002088500000000 ] - [ -0.0031396600000000, -0.0014107900000000, -0.0063189800000000 ] - [ 0.0000774700000000, -0.0000629000000000, -0.0003660600000000 ] - [ 0.0002784500000000, 0.0000265200000000, -0.0004968200000000 ] - [ -0.0006638700000000, -0.0003058800000000, 0.0009993500000000 ] - [ 0.0003207400000000, 0.0002623100000000, 0.0004841300000000 ] - [ -0.0009761900000000, 0.0001114300000000, 0.0012356000000000 ] - [ 0.0002957000000000, -0.0000595600000000, 0.0004185100000000 ] - [ 0.0014558700000000, 0.0051803200000000, -0.0032557000000000 ] - [ -0.0007904700000000, -0.0000238300000000, 0.0003016900000000 ] - [ 0.0005500800000000, -0.0007854300000000, -0.0004312300000000 ] - [ -0.0005246900000000, 0.0000955200000000, 0.0003272800000000 ] - [ 0.0024283200000000, 0.0011373400000000, 0.0036214800000000 ] - [ -0.0003575500000000, -0.0001960600000000, 0.0006462500000000 ] - [ 0.0003235700000000, -0.0000918400000000, -0.0003276400000000 ] - [ 0.0000759600000000, 0.0000188700000000, -0.0001968800000000 ] - [ 0.0006769100000000, 0.0002790300000000, -0.0008393100000000 ] - [ -0.0021752300000000, 0.0009584400000000, 0.0019388900000000 ] - [ -0.0000422100000000, 0.0003176400000000, 0.0002839500000000 ] - [ -0.0005428800000000, -0.0000300400000000, 0.0007156900000000 ] - [ -0.0078519000000000, -0.0127222100000000, 0.0042052600000000 ] - [ -0.0000782900000000, 0.0005161700000000, -0.0007741700000000 ] - [ 0.0002892600000000, 0.0008271200000000, -0.0008459700000000 ] - [ 0.0001204800000000, 0.0002331700000000, -0.0005845800000000 ] - [ -0.0001059500000000, 0.0001021400000000, -0.0000786900000000 ] - [ 0.0002689200000000, -0.0003714100000000, -0.0004225500000000 ] - [ -0.0010053800000000, -0.0016024600000000, 0.0023825200000000 ] - [ 0.0004498600000000, 0.0000260200000000, -0.0000602300000000 ] - [ -0.0009095900000000, -0.0002721000000000, 0.0012269900000000 ] - [ 0.0049559200000000, 0.0088188500000000, 0.0129113400000000 ] - [ -0.0003626700000000, -0.0003350700000000, 0.0006608400000000 ] - [ 0.0000432300000000, -0.0004321900000000, 0.0003907200000000 ] - [ 0.0019954300000000, -0.0015367700000000, -0.0016323500000000 ] - [ -0.0000129500000000, 0.0002608400000000, 0.0001610300000000 ] - [ 0.0005453500000000, 0.0005276300000000, -0.0002999300000000 ] - [ 0.0002374300000000, -0.0001056400000000, -0.0000967800000000 ] - [ 0.0005151100000000, 0.0000402900000000, -0.0008129000000000 ] - [ -0.0030931900000000, 0.0014812900000000, -0.0013585000000000 ] - [ -0.0001892900000000, 0.0000110100000000, -0.0001458300000000 ] - [ -0.0005882500000000, -0.0003173900000000, 0.0001291200000000 ] - [ -0.0021887600000000, 0.0000608700000000, 0.0023785700000000 ] - [ 0.0015554800000000, 0.0001017000000000, -0.0003708800000000 ] - [ -0.0004794800000000, -0.0000260000000000, 0.0003427300000000 ] - [ -0.0001053900000000, -0.0000603300000000, 0.0000164500000000 ] - [ -0.0002885400000000, 0.0010195900000000, 0.0001724100000000 ] - [ 0.0004684400000000, -0.0000959300000000, -0.0001015800000000 ] - [ -0.0030677400000000, 0.0034648400000000, 0.0054774300000000 ] - [ 0.0005762100000000, 0.0001002600000000, -0.0000306900000000 ] - [ 0.0002130600000000, 0.0007424600000000, -0.0021940800000000 ] - [ -0.0004317100000000, -0.0001571600000000, -0.0010973600000000 ] - [ 0.0000973900000000, -0.0002302900000000, -0.0002432200000000 ] - [ -0.0000940900000000, 0.0000830800000000, -0.0000762400000000 ] - [ 0.0001016900000000, -0.0003937000000000, 0.0001222400000000 ] - [ 0.0001635800000000, 0.0002011200000000, 0.0001798800000000 ] - [ -0.0054726700000000, -0.0027307600000000, 0.0033732400000000 ] - [ 0.0008139000000000, -0.0005211800000000, 0.0004482900000000 ] - [ -0.0127412300000000, -0.0012592200000000, 0.0168377400000000 ] - [ 0.0027455400000000, -0.0010513600000000, 0.0001926000000000 ] - [ -0.0010179300000000, -0.0000256400000000, 0.0007898900000000 ] - [ 0.0006665700000000, 0.0003678500000000, 0.0000660200000000 ] - [ 0.0009420400000000, 0.0000588800000000, -0.0009770300000000 ] - [ -0.0008236700000000, 0.0002916100000000, -0.0000301000000000 ] - [ 0.0023874600000000, -0.0002456800000000, -0.0040685800000000 ] - [ -0.0032634000000000, -0.0011028400000000, -0.0003495800000000 ]- atom: 1 displacement: [ 0.0056856010106330, 0.0000000000000000, -0.0082264172729013 ] forces: - [ -0.0300964200000000, -0.0005252000000000, 0.0345608300000000 ] - [ 0.0012648900000000, 0.0001880300000000, -0.0002667100000000 ] - [ 0.0000841100000000, 0.0000534000000000, -0.0001937400000000 ] - [ 0.0004715200000000, 0.0000710100000000, -0.0003952500000000 ] - [ -0.0010199600000000, 0.0007074000000000, 0.0002039500000000 ] - [ 0.0002045100000000, -0.0001020900000000, -0.0001310600000000 ] - [ -0.0008700600000000, -0.0005297600000000, 0.0003092300000000 ] - [ -0.0000256700000000, 0.0001217500000000, -0.0002910800000000 ] - [ 0.0001342200000000, -0.0005055100000000, 0.0003267300000000 ] - [ -0.0012095000000000, 0.0001371500000000, 0.0018980900000000 ] - [ 0.0003582400000000, 0.0005344500000000, 0.0003898500000000 ] - [ -0.0008586800000000, -0.0002880900000000, 0.0011317500000000 ] - [ 0.0013154700000000, -0.0002140400000000, -0.0017511000000000 ] - [ -0.0008247200000000, 0.0002083600000000, -0.0005710100000000 ] - [ 0.0004852200000000, 0.0000030700000000, -0.0006183700000000 ] - [ 0.0001829700000000, -0.0001084800000000, -0.0003794100000000 ] - [ 0.0039310900000000, -0.0011144900000000, -0.0004977800000000 ] - [ 0.0036070300000000, 0.0014355900000000, 0.0056022700000000 ] - [ 0.0003051400000000, 0.0000787100000000, -0.0003430500000000 ] - [ 0.0001073000000000, -0.0000129200000000, -0.0002136800000000 ] - [ 0.0002789600000000, 0.0003181700000000, -0.0002897900000000 ] - [ -0.0007054400000000, -0.0002473500000000, 0.0002256500000000 ] - [ 0.0005933300000000, -0.0000953400000000, -0.0005268900000000 ] - [ -0.0006826700000000, 0.0000708400000000, 0.0002901100000000 ] - [ -0.0018807700000000, -0.0050970700000000, 0.0039958900000000 ] - [ 0.0004096600000000, 0.0000101500000000, 0.0004055200000000 ] - [ -0.0009375100000000, 0.0007703700000000, 0.0011410700000000 ] - [ 0.0001407800000000, -0.0001083300000000, 0.0003803500000000 ] - [ -0.0020167400000000, -0.0011402800000000, -0.0042867600000000 ] - [ 0.0007403900000000, 0.0001819300000000, -0.0013582900000000 ] - [ 0.0000653600000000, 0.0000831600000000, -0.0003823200000000 ] - [ 0.0003113200000000, -0.0000284900000000, -0.0005123700000000 ] - [ -0.0010610300000000, 0.0003165100000000, 0.0018044600000000 ] - [ 0.0017837300000000, -0.0003539400000000, -0.0009688800000000 ] - [ -0.0003394200000000, 0.0002875900000000, 0.0006883400000000 ] - [ 0.0001648900000000, 0.0006322600000000, 0.0002517200000000 ] - [ 0.0081291500000000, 0.0131252300000000, -0.0051388300000000 ] - [ 0.0004561700000000, 0.0000838100000000, -0.0002002800000000 ] - [ 0.0000910200000000, -0.0002214000000000, -0.0001345300000000 ] - [ 0.0002570700000000, 0.0003696700000000, -0.0003865000000000 ] - [ 0.0004830800000000, -0.0007022900000000, -0.0008897400000000 ] - [ 0.0001102000000000, -0.0002290000000000, -0.0005479500000000 ] - [ 0.0013915300000000, 0.0010151800000000, -0.0033808700000000 ] - [ -0.0000683100000000, -0.0006279400000000, -0.0009068100000000 ] - [ 0.0005364100000000, -0.0003325200000000, -0.0002582800000000 ] - [ -0.0054330200000000, -0.0095497900000000, -0.0120704900000000 ] - [ -0.0000159100000000, -0.0002653300000000, 0.0003108500000000 ] - [ -0.0004232400000000, -0.0001682600000000, 0.0005793500000000 ] - [ -0.0013432500000000, 0.0015583500000000, 0.0014848200000000 ] - [ 0.0006589400000000, -0.0002575400000000, -0.0003161900000000 ] - [ 0.0001056500000000, -0.0005281900000000, 0.0001503500000000 ] - [ 0.0004118800000000, 0.0001113200000000, -0.0000524400000000 ] - [ -0.0011700100000000, -0.0000330800000000, 0.0009582600000000 ] - [ 0.0024540500000000, -0.0014635600000000, 0.0014859500000000 ] - [ -0.0004619500000000, -0.0000046000000000, 0.0002931600000000 ] - [ -0.0000624800000000, 0.0003214400000000, 0.0000152100000000 ] - [ 0.0015502500000000, -0.0000598800000000, -0.0022226600000000 ] - [ -0.0022057600000000, -0.0001050400000000, 0.0005253000000000 ] - [ -0.0001715200000000, 0.0000180700000000, -0.0001957300000000 ] - [ -0.0005445900000000, 0.0000518200000000, 0.0001312800000000 ] - [ 0.0009331100000000, -0.0010311600000000, -0.0003147500000000 ] - [ 0.0001824500000000, 0.0000878800000000, -0.0000468700000000 ] - [ 0.0036106900000000, -0.0031673900000000, -0.0054051300000000 ] - [ 0.0000754400000000, -0.0001070500000000, -0.0001180400000000 ] - [ -0.0002156200000000, -0.0007330500000000, 0.0021889900000000 ] - [ 0.0004337200000000, 0.0001590000000000, 0.0010939900000000 ] - [ -0.0000989300000000, 0.0002274600000000, 0.0002414000000000 ] - [ 0.0000951100000000, -0.0000842900000000, 0.0000749000000000 ] - [ -0.0000954300000000, 0.0003853300000000, -0.0001254900000000 ] - [ -0.0001657200000000, -0.0002039400000000, -0.0001795900000000 ] - [ 0.0057190100000000, 0.0029385300000000, -0.0034048400000000 ] - [ -0.0008184100000000, 0.0005279300000000, -0.0004439900000000 ] - [ 0.0128594600000000, 0.0014535000000000, -0.0167964100000000 ] - [ -0.0027561200000000, 0.0010617000000000, -0.0001995600000000 ] - [ 0.0010183100000000, 0.0000231500000000, -0.0007881500000000 ] - [ -0.0006685600000000, -0.0003730400000000, -0.0000686600000000 ] - [ -0.0009409400000000, -0.0000605000000000, 0.0009735300000000 ] - [ 0.0008228000000000, -0.0002973100000000, 0.0000312200000000 ] - [ -0.0023846200000000, 0.0002461800000000, 0.0040773300000000 ] - [ 0.0032473800000000, 0.0011020700000000, 0.0003486600000000 ]- atom: 17 displacement: [ 0.0099999996053357, 0.0000000000000000, 0.0000028094991126 ] forces: - [ 0.0050424800000000, -0.0000257900000000, -0.0016264700000000 ] - [ 0.0190901300000000, 0.0049611400000000, 0.0084394000000000 ] - [ 0.0004213900000000, 0.0000681600000000, -0.0004668800000000 ] - [ 0.0002493000000000, -0.0003228200000000, -0.0003423500000000 ] - [ -0.0003099800000000, 0.0001166100000000, -0.0005477200000000 ] - [ -0.0000021700000000, -0.0000422200000000, 0.0012144500000000 ] - [ -0.0002341800000000, -0.0000457000000000, -0.0001141400000000 ] - [ -0.0001802500000000, -0.0000994900000000, 0.0011199100000000 ] - [ -0.0038862000000000, -0.0062075500000000, -0.0000148400000000 ] - [ 0.0009820000000000, 0.0003826900000000, 0.0005705300000000 ] - [ -0.0017511200000000, 0.0000485400000000, 0.0003155500000000 ] - [ 0.0003225600000000, -0.0001885800000000, 0.0004383000000000 ] - [ -0.0008629300000000, -0.0002106900000000, 0.0014945300000000 ] - [ 0.0006742700000000, 0.0002996400000000, -0.0008240800000000 ] - [ 0.0001926000000000, -0.0001533300000000, -0.0003294700000000 ] - [ 0.0004688700000000, -0.0002793000000000, -0.0004394400000000 ] - [ -0.1073170900000000, 0.0497556600000000, -0.0174598800000000 ] - [ 0.0026020600000000, -0.0001549800000000, -0.0002579100000000 ] - [ -0.0001739900000000, -0.0002284500000000, -0.0003695400000000 ] - [ 0.0005714900000000, -0.0001412500000000, -0.0003238000000000 ] - [ -0.0007391800000000, -0.0000459100000000, 0.0002006100000000 ] - [ -0.0000415900000000, -0.0000936500000000, 0.0005911800000000 ] - [ -0.0007379600000000, -0.0001979400000000, 0.0005794700000000 ] - [ -0.0000436900000000, -0.0000598300000000, 0.0000875900000000 ] - [ 0.0023886500000000, 0.0025689600000000, -0.0006286900000000 ] - [ 0.0017075800000000, -0.0024023800000000, 0.0013233100000000 ] - [ 0.0003568600000000, -0.0010083800000000, 0.0002210800000000 ] - [ -0.0002870600000000, 0.0006157300000000, 0.0003596600000000 ] - [ 0.0004509100000000, 0.0002548600000000, -0.0016792200000000 ] - [ 0.0007163100000000, 0.0003809700000000, 0.0011752100000000 ] - [ 0.0000875600000000, -0.0001592900000000, -0.0006125500000000 ] - [ 0.0002904000000000, -0.0000817300000000, -0.0000824300000000 ] - [ -0.0009400900000000, -0.0006391200000000, -0.0020264000000000 ] - [ 0.0005981800000000, 0.0005006300000000, 0.0013536700000000 ] - [ -0.0005242200000000, 0.0001759000000000, 0.0004127700000000 ] - [ 0.0000235600000000, 0.0001964000000000, 0.0005862800000000 ] - [ 0.0013459400000000, 0.0006274500000000, -0.0012047100000000 ] - [ -0.0011523100000000, -0.0040432800000000, 0.0067823500000000 ] - [ 0.0004805500000000, 0.0001717100000000, -0.0006281200000000 ] - [ -0.0001191900000000, 0.0002203500000000, -0.0003470300000000 ] - [ -0.0000576800000000, 0.0002624300000000, 0.0000899100000000 ] - [ 0.0006166100000000, -0.0008778800000000, -0.0010158700000000 ] - [ 0.0006748900000000, -0.0018423400000000, 0.0020145500000000 ] - [ 0.0008267400000000, 0.0002728200000000, -0.0014465800000000 ] - [ 0.0147162900000000, -0.0071395700000000, -0.0121435100000000 ] - [ 0.0020518000000000, 0.0002312800000000, 0.0014137200000000 ] - [ -0.0003424100000000, -0.0003814400000000, 0.0003555800000000 ] - [ 0.0000213100000000, -0.0005245900000000, 0.0006295600000000 ] - [ 0.0045531100000000, 0.0003374300000000, 0.0010496000000000 ] - [ -0.0018260600000000, 0.0004073700000000, 0.0004045600000000 ] - [ 0.0006684700000000, 0.0006390900000000, -0.0002318000000000 ] - [ 0.0000453300000000, -0.0000627200000000, 0.0000351100000000 ] - [ 0.0023153000000000, -0.0019325400000000, 0.0015955200000000 ] - [ -0.0016055000000000, 0.0003781600000000, -0.0005959600000000 ] - [ -0.0000752100000000, 0.0007750900000000, 0.0005350600000000 ] - [ -0.0006718300000000, -0.0001458500000000, -0.0002049500000000 ] - [ 0.0004734600000000, -0.0015735800000000, 0.0043949300000000 ] - [ -0.0019900000000000, 0.0003990500000000, -0.0012607500000000 ] - [ -0.0001118100000000, 0.0003205000000000, 0.0002832100000000 ] - [ -0.0005336600000000, 0.0000402800000000, -0.0001120100000000 ] - [ 0.0000265100000000, -0.0003231700000000, 0.0004491900000000 ] - [ 0.0003585300000000, 0.0008612700000000, -0.0006652900000000 ] - [ -0.0003181200000000, 0.0004780100000000, 0.0006285000000000 ] - [ 0.0013600400000000, -0.0013660800000000, -0.0014302200000000 ] - [ 0.0007862700000000, -0.0000653500000000, 0.0019192400000000 ] - [ -0.0003763100000000, -0.0002181500000000, -0.0014685700000000 ] - [ 0.0000735400000000, 0.0001354900000000, 0.0001896200000000 ] - [ -0.0000867300000000, 0.0001509900000000, -0.0002125900000000 ] - [ 0.0010308300000000, -0.0007357000000000, 0.0000207400000000 ] - [ -0.0007376000000000, 0.0005322200000000, -0.0000431800000000 ] - [ 0.0063405100000000, -0.0052455800000000, -0.0010019400000000 ] - [ -0.0019409800000000, -0.0011693300000000, 0.0002034100000000 ] - [ -0.0062451100000000, -0.0018435400000000, 0.0000991000000000 ] - [ 0.0610419200000000, -0.0267037100000000, 0.0095450300000000 ] - [ -0.0010831700000000, 0.0006430900000000, -0.0000699600000000 ] - [ 0.0009255400000000, 0.0001550500000000, 0.0000926200000000 ] - [ 0.0001880700000000, 0.0000798300000000, -0.0008598300000000 ] - [ -0.0000596100000000, 0.0004058100000000, 0.0007692100000000 ] - [ -0.0000058900000000, 0.0003376000000000, -0.0035377600000000 ] - [ -0.0007878300000000, -0.0002055000000000, 0.0026426200000000 ]- atom: 17 displacement: [ -0.0099999996053357, 0.0000000000000000, -0.0000028094991126 ] forces: - [ -0.0044546100000000, 0.0001446400000000, 0.0008550000000000 ] - [ -0.0180706600000000, -0.0047521300000000, -0.0090384100000000 ] - [ 0.0002252400000000, 0.0000385500000000, -0.0003266200000000 ] - [ 0.0003924200000000, 0.0004331600000000, -0.0004522300000000 ] - [ -0.0003345700000000, -0.0000113400000000, 0.0013425000000000 ] - [ -0.0006475000000000, 0.0001510000000000, -0.0004216000000000 ] - [ -0.0004116600000000, 0.0001531800000000, 0.0009083500000000 ] - [ -0.0004676200000000, 0.0002100500000000, -0.0003266500000000 ] - [ 0.0031861000000000, 0.0062041600000000, 0.0008188700000000 ] - [ -0.0016330100000000, -0.0004960100000000, 0.0002225400000000 ] - [ 0.0010980600000000, -0.0001830500000000, 0.0004767300000000 ] - [ -0.0009696200000000, 0.0000845600000000, 0.0003548000000000 ] - [ 0.0015247100000000, 0.0000961800000000, -0.0022621500000000 ] - [ -0.0000279600000000, -0.0004058300000000, 0.0000237200000000 ] - [ 0.0004553300000000, 0.0000443700000000, -0.0004632200000000 ] - [ 0.0001767400000000, 0.0001720700000000, -0.0003562500000000 ] - [ 0.1042073500000000, -0.0474561400000000, 0.0159099000000000 ] - [ -0.0022232700000000, 0.0001666100000000, -0.0004528900000000 ] - [ 0.0005597800000000, 0.0002415300000000, -0.0003398000000000 ] - [ -0.0001884400000000, 0.0001541100000000, -0.0003851700000000 ] - [ 0.0003549200000000, 0.0000605900000000, 0.0005147100000000 ] - [ -0.0003413300000000, 0.0001075800000000, 0.0001148000000000 ] - [ 0.0003560700000000, 0.0002087000000000, 0.0001353200000000 ] - [ -0.0003436800000000, 0.0000718900000000, 0.0006192700000000 ] - [ -0.0027911700000000, -0.0026147500000000, 0.0013496400000000 ] - [ -0.0020953700000000, 0.0023737600000000, -0.0006082700000000 ] - [ -0.0007386700000000, 0.0009982600000000, 0.0004889200000000 ] - [ -0.0001037100000000, -0.0006256000000000, 0.0003479500000000 ] - [ -0.0000635100000000, -0.0002634200000000, 0.0009719500000000 ] - [ -0.0003290700000000, -0.0003934500000000, -0.0018833400000000 ] - [ 0.0002994300000000, 0.0001470300000000, -0.0000953600000000 ] - [ 0.0000955500000000, 0.0000709100000000, -0.0006276300000000 ] - [ 0.0005779600000000, 0.0012354500000000, 0.0029810400000000 ] - [ -0.0009745400000000, 0.0001031200000000, -0.0003728500000000 ] - [ 0.0001484800000000, 0.0004278600000000, 0.0005583300000000 ] - [ -0.0004028900000000, 0.0004054700000000, 0.0003858200000000 ] - [ -0.0009742800000000, -0.0000295500000000, 0.0002419500000000 ] - [ 0.0014683100000000, 0.0046652000000000, -0.0078010500000000 ] - [ -0.0001020500000000, 0.0004311100000000, -0.0003449500000000 ] - [ 0.0004952000000000, 0.0003801300000000, -0.0006274900000000 ] - [ 0.0004401800000000, -0.0008660200000000, -0.0010630900000000 ] - [ -0.0002410900000000, 0.0002728900000000, 0.0000463100000000 ] - [ -0.0002904700000000, 0.0012508600000000, -0.0029987100000000 ] - [ -0.0004522200000000, -0.0008730200000000, 0.0004742200000000 ] - [ -0.0148622800000000, 0.0064034700000000, 0.0128807200000000 ] - [ -0.0024446400000000, -0.0008399200000000, -0.0004537400000000 ] - [ -0.0000400800000000, -0.0002220100000000, 0.0006189100000000 ] - [ -0.0003994500000000, -0.0000767900000000, 0.0003385700000000 ] - [ -0.0039806300000000, -0.0004363800000000, -0.0013253400000000 ] - [ 0.0024760900000000, -0.0003989100000000, -0.0005490300000000 ] - [ -0.0000227900000000, -0.0006346600000000, 0.0000829100000000 ] - [ 0.0006075200000000, 0.0000673800000000, -0.0001815800000000 ] - [ -0.0029167100000000, 0.0019764000000000, -0.0014953000000000 ] - [ 0.0009587200000000, -0.0003780100000000, 0.0007512200000000 ] - [ -0.0005718700000000, -0.0007731900000000, -0.0003942100000000 ] - [ 0.0000205500000000, 0.0001550800000000, 0.0003562100000000 ] - [ -0.0011646600000000, 0.0015651800000000, -0.0042349800000000 ] - [ 0.0013382700000000, -0.0003993900000000, 0.0014006900000000 ] - [ -0.0005427400000000, -0.0003255500000000, -0.0001352700000000 ] - [ -0.0001153600000000, -0.0000471600000000, 0.0002592200000000 ] - [ 0.0006248700000000, 0.0003195300000000, -0.0006006900000000 ] - [ 0.0002962400000000, -0.0008739000000000, 0.0005238800000000 ] - [ 0.0009698400000000, -0.0004898500000000, -0.0007828500000000 ] - [ -0.0006954700000000, 0.0013613500000000, 0.0012900200000000 ] - [ -0.0007788300000000, 0.0000644200000000, -0.0019250400000000 ] - [ 0.0003793400000000, 0.0002210300000000, 0.0014804300000000 ] - [ -0.0000738100000000, -0.0001347800000000, -0.0001926000000000 ] - [ 0.0000864800000000, -0.0001512200000000, 0.0002146500000000 ] - [ -0.0010452600000000, 0.0007350800000000, -0.0000183400000000 ] - [ 0.0007413800000000, -0.0005303200000000, 0.0000424600000000 ] - [ -0.0064885400000000, 0.0055481100000000, 0.0010644700000000 ] - [ 0.0019394200000000, 0.0011609200000000, -0.0002006000000000 ] - [ 0.0062778300000000, 0.0018663700000000, -0.0001016800000000 ] - [ -0.0577659000000000, 0.0241406600000000, -0.0085830500000000 ] - [ 0.0010822300000000, -0.0006469800000000, 0.0000696800000000 ] - [ -0.0009144000000000, -0.0001476600000000, -0.0000872100000000 ] - [ -0.0001915000000000, -0.0000816700000000, 0.0008578800000000 ] - [ 0.0000546800000000, -0.0004039600000000, -0.0007659700000000 ] - [ -0.0000097600000000, -0.0003302500000000, 0.0035322100000000 ] - [ 0.0007823700000000, 0.0002028800000000, -0.0026315700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013087800000000, -0.0017048200000000, -0.0001733000000000 ] - [ 0.0057236700000000, -0.0038997400000000, 0.0016184900000000 ] - [ 0.0005470700000000, 0.0009889800000000, -0.0003270200000000 ] - [ 0.0002566900000000, 0.0015370900000000, -0.0004190100000000 ] - [ -0.0001997200000000, 0.0000096400000000, 0.0003579400000000 ] - [ -0.0005531000000000, 0.0000158400000000, 0.0003183900000000 ] - [ -0.0005448500000000, 0.0005303400000000, 0.0006245500000000 ] - [ -0.0004568000000000, 0.0004978800000000, -0.0000056500000000 ] - [ -0.0070359000000000, 0.0226564100000000, 0.0019263500000000 ] - [ -0.0002320000000000, -0.0002473800000000, 0.0004394000000000 ] - [ 0.0014390600000000, 0.0056112100000000, 0.0006626400000000 ] - [ -0.0005075100000000, 0.0002183500000000, 0.0003945700000000 ] - [ 0.0003351600000000, -0.0018217300000000, -0.0017673500000000 ] - [ 0.0005208900000000, -0.0011207400000000, -0.0000303000000000 ] - [ 0.0002357800000000, 0.0008848800000000, -0.0003528700000000 ] - [ 0.0001695400000000, 0.0006672500000000, -0.0005319700000000 ] - [ 0.0482789800000000, -0.0800283200000000, 0.0015475500000000 ] - [ 0.0000299500000000, -0.0006420400000000, -0.0004744900000000 ] - [ -0.0000443800000000, 0.0022241100000000, -0.0004100100000000 ] - [ 0.0000451900000000, 0.0005344400000000, -0.0003815700000000 ] - [ 0.0000116900000000, 0.0003611700000000, 0.0013205800000000 ] - [ -0.0001251300000000, 0.0002111400000000, 0.0000028500000000 ] - [ -0.0001403800000000, 0.0003542400000000, -0.0004976500000000 ] - [ -0.0000935800000000, 0.0002054700000000, 0.0007390600000000 ] - [ 0.0023963800000000, -0.0002670700000000, -0.0000772600000000 ] - [ -0.0025788800000000, -0.0004363700000000, -0.0001887600000000 ] - [ -0.0012009600000000, 0.0012767900000000, 0.0004886300000000 ] - [ 0.0004321000000000, 0.0007391200000000, 0.0005218200000000 ] - [ -0.0000666000000000, -0.0007594700000000, -0.0000423300000000 ] - [ -0.0001930400000000, -0.0008030500000000, -0.0006725100000000 ] - [ 0.0003483200000000, 0.0005664200000000, -0.0003032100000000 ] - [ 0.0002700000000000, 0.0006023300000000, -0.0003059200000000 ] - [ -0.0010756200000000, 0.0006825300000000, 0.0044150800000000 ] - [ -0.0001722500000000, 0.0000979000000000, 0.0002537700000000 ] - [ 0.0001482600000000, 0.0010601500000000, -0.0001431200000000 ] - [ -0.0002571700000000, 0.0006962800000000, 0.0006170300000000 ] - [ 0.0003172600000000, -0.0003992400000000, -0.0004884400000000 ] - [ -0.0045644200000000, 0.0020625000000000, -0.0109228400000000 ] - [ 0.0000387500000000, 0.0007760800000000, -0.0004828000000000 ] - [ 0.0003587500000000, 0.0013971100000000, -0.0000223200000000 ] - [ 0.0007533200000000, 0.0004168100000000, 0.0001600100000000 ] - [ -0.0002117500000000, 0.0001352700000000, -0.0001601700000000 ] - [ -0.0011707700000000, 0.0004730100000000, -0.0027524900000000 ] - [ 0.0006136400000000, -0.0005352000000000, -0.0006442300000000 ] - [ -0.0067502700000000, -0.0032420700000000, 0.0047295000000000 ] - [ -0.0000149300000000, -0.0013227100000000, 0.0004494000000000 ] - [ 0.0001589200000000, 0.0009028900000000, 0.0001956400000000 ] - [ -0.0003461200000000, 0.0003441800000000, 0.0003819300000000 ] - [ 0.0018141900000000, 0.0063356200000000, 0.0026768800000000 ] - [ 0.0010020100000000, 0.0005292500000000, -0.0001869900000000 ] - [ 0.0006026000000000, -0.0015394300000000, 0.0003512300000000 ] - [ 0.0002220000000000, -0.0005566700000000, -0.0000381600000000 ] - [ -0.0030291500000000, 0.0008269600000000, 0.0026749400000000 ] - [ 0.0003313200000000, 0.0004508500000000, 0.0001853600000000 ] - [ 0.0002829700000000, -0.0018744300000000, -0.0010611300000000 ] - [ -0.0004667300000000, -0.0004849700000000, 0.0001602000000000 ] - [ -0.0013199600000000, 0.0030291300000000, 0.0006422900000000 ] - [ -0.0000034200000000, 0.0010791500000000, 0.0002155400000000 ] - [ -0.0002889500000000, -0.0010974600000000, -0.0001369900000000 ] - [ -0.0003322900000000, -0.0007145700000000, 0.0000645100000000 ] - [ 0.0001687700000000, -0.0003141100000000, -0.0001153600000000 ] - [ 0.0009414600000000, -0.0013255400000000, 0.0010155900000000 ] - [ 0.0006533500000000, 0.0000295400000000, -0.0001545000000000 ] - [ -0.0008736600000000, -0.0004049700000000, -0.0016384200000000 ] - [ -0.0001633100000000, 0.0010330700000000, -0.0007571100000000 ] - [ 0.0002055000000000, 0.0009269700000000, 0.0008303900000000 ] - [ -0.0000485800000000, -0.0008011200000000, 0.0001098000000000 ] - [ 0.0000416600000000, -0.0006996700000000, -0.0000542700000000 ] - [ -0.0015703800000000, -0.0020139200000000, 0.0003828600000000 ] - [ 0.0005254800000000, -0.0005991600000000, 0.0000309000000000 ] - [ -0.0064093300000000, 0.0119864100000000, 0.0017691800000000 ] - [ -0.0004183000000000, 0.0002179400000000, 0.0000786400000000 ] - [ -0.0006562100000000, 0.0030931700000000, 0.0000496000000000 ] - [ -0.0244134200000000, 0.0385913800000000, -0.0061931200000000 ] - [ 0.0007276400000000, -0.0018267200000000, 0.0000856500000000 ] - [ -0.0015145900000000, -0.0050936500000000, -0.0007475100000000 ] - [ -0.0002291500000000, -0.0014619100000000, -0.0008684900000000 ] - [ -0.0001412700000000, -0.0011151700000000, 0.0002901300000000 ] - [ 0.0003708600000000, 0.0005794400000000, 0.0026414600000000 ] - [ 0.0004044400000000, 0.0007067300000000, -0.0018906900000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0019623300000000, 0.0018034200000000, -0.0006202500000000 ] - [ -0.0051605200000000, 0.0039477600000000, -0.0024430700000000 ] - [ 0.0000977200000000, -0.0008767900000000, -0.0004647300000000 ] - [ 0.0003951500000000, -0.0014273700000000, -0.0003705800000000 ] - [ -0.0004499600000000, 0.0001070000000000, 0.0004359600000000 ] - [ -0.0000976500000000, 0.0000984400000000, 0.0004741000000000 ] - [ -0.0001042500000000, -0.0004236500000000, 0.0001708600000000 ] - [ -0.0001929000000000, -0.0003906100000000, 0.0007960300000000 ] - [ 0.0065637700000000, -0.0233050200000000, -0.0011699400000000 ] - [ -0.0004151400000000, 0.0001414600000000, 0.0003542900000000 ] - [ -0.0020641200000000, -0.0056504900000000, 0.0001325500000000 ] - [ -0.0001432400000000, -0.0003323200000000, 0.0003987500000000 ] - [ 0.0003173200000000, 0.0016935200000000, 0.0009884200000000 ] - [ 0.0001270900000000, 0.0010037000000000, -0.0007617600000000 ] - [ 0.0004112600000000, -0.0009947000000000, -0.0004434500000000 ] - [ 0.0004767900000000, -0.0007744200000000, -0.0002615100000000 ] - [ -0.0488948000000000, 0.0806116600000000, -0.0026716700000000 ] - [ 0.0003512500000000, 0.0006536600000000, -0.0002336900000000 ] - [ 0.0004252800000000, -0.0022065400000000, -0.0002973400000000 ] - [ 0.0003405000000000, -0.0005231700000000, -0.0003270900000000 ] - [ -0.0003961000000000, -0.0003423800000000, -0.0006129400000000 ] - [ -0.0002583500000000, -0.0001938100000000, 0.0007075100000000 ] - [ -0.0002463900000000, -0.0003477000000000, 0.0011998800000000 ] - [ -0.0002937900000000, -0.0001978900000000, -0.0000276800000000 ] - [ -0.0027885800000000, 0.0002593000000000, 0.0007889900000000 ] - [ 0.0021959600000000, 0.0004382400000000, 0.0008991900000000 ] - [ 0.0008060700000000, -0.0012845300000000, 0.0002233400000000 ] - [ -0.0008083400000000, -0.0007570400000000, 0.0001908700000000 ] - [ 0.0004508100000000, 0.0007388600000000, -0.0006650700000000 ] - [ 0.0005805200000000, 0.0007849900000000, -0.0000414600000000 ] - [ 0.0000416900000000, -0.0005740500000000, -0.0004054800000000 ] - [ 0.0001178500000000, -0.0006105500000000, -0.0004029000000000 ] - [ 0.0006907500000000, -0.0000925000000000, -0.0034218100000000 ] - [ -0.0002091900000000, 0.0004959000000000, 0.0007141200000000 ] - [ -0.0005305800000000, -0.0004546800000000, 0.0011253000000000 ] - [ -0.0001210500000000, -0.0000927600000000, 0.0003519400000000 ] - [ 0.0000595800000000, 0.0010019300000000, -0.0004801600000000 ] - [ 0.0049695900000000, -0.0014153900000000, 0.0099968900000000 ] - [ 0.0003395900000000, -0.0001753700000000, -0.0004933500000000 ] - [ 0.0000207700000000, -0.0007941600000000, -0.0009396400000000 ] - [ -0.0003777600000000, -0.0010153900000000, -0.0011357400000000 ] - [ 0.0005917900000000, -0.0007325200000000, -0.0008111900000000 ] - [ 0.0015358700000000, -0.0010763800000000, 0.0017600000000000 ] - [ -0.0002341800000000, -0.0000736800000000, -0.0003246700000000 ] - [ 0.0063170500000000, 0.0027071600000000, -0.0037199700000000 ] - [ -0.0003600200000000, 0.0007210000000000, 0.0005238100000000 ] - [ -0.0005317100000000, -0.0015018100000000, 0.0007717000000000 ] - [ -0.0000349600000000, -0.0009455700000000, 0.0005871500000000 ] - [ -0.0012911500000000, -0.0064250400000000, -0.0029978200000000 ] - [ -0.0003426100000000, -0.0005312300000000, 0.0000398200000000 ] - [ 0.0000537500000000, 0.0015366000000000, -0.0004910400000000 ] - [ 0.0004275700000000, 0.0005617100000000, -0.0001071100000000 ] - [ 0.0023922000000000, -0.0007628100000000, -0.0025557000000000 ] - [ -0.0009801700000000, -0.0004411800000000, -0.0000376600000000 ] - [ -0.0009402100000000, 0.0018774300000000, 0.0012186500000000 ] - [ -0.0001838800000000, 0.0004851500000000, -0.0000119900000000 ] - [ 0.0006526700000000, -0.0030384300000000, -0.0004717300000000 ] - [ -0.0006444800000000, -0.0010890600000000, -0.0000639000000000 ] - [ -0.0003611300000000, 0.0010919900000000, 0.0002792800000000 ] - [ -0.0003197400000000, 0.0007094400000000, 0.0000816700000000 ] - [ 0.0004824400000000, 0.0003028900000000, -0.0000303000000000 ] - [ -0.0002937300000000, 0.0013116800000000, -0.0011691400000000 ] - [ -0.0000001500000000, -0.0000296700000000, 0.0000075700000000 ] - [ 0.0015130400000000, 0.0004104400000000, 0.0014854300000000 ] - [ 0.0001609600000000, -0.0010341200000000, 0.0007489900000000 ] - [ -0.0002040700000000, -0.0009272700000000, -0.0008264500000000 ] - [ 0.0000471700000000, 0.0008013700000000, -0.0001076900000000 ] - [ -0.0000423900000000, 0.0007003100000000, 0.0000534300000000 ] - [ 0.0015815100000000, 0.0020108800000000, -0.0003855900000000 ] - [ -0.0005278400000000, 0.0005916600000000, -0.0000310600000000 ] - [ 0.0059228400000000, -0.0113707000000000, -0.0016291300000000 ] - [ 0.0004227500000000, -0.0002092200000000, -0.0000813600000000 ] - [ 0.0006493800000000, -0.0031007200000000, -0.0000476900000000 ] - [ 0.0259899200000000, -0.0392530600000000, 0.0065862900000000 ] - [ -0.0007205700000000, 0.0018238500000000, -0.0000834900000000 ] - [ 0.0014913100000000, 0.0050755300000000, 0.0007363400000000 ] - [ 0.0002290900000000, 0.0014492900000000, 0.0008742700000000 ] - [ 0.0001396900000000, 0.0010993900000000, -0.0002924000000000 ] - [ -0.0003735200000000, -0.0005571700000000, -0.0026209900000000 ] - [ -0.0004034100000000, -0.0006946700000000, 0.0018860000000000 ]- atom: 17 displacement: [ -0.0056856010106330, 0.0000000000000000, 0.0082264172729013 ] forces: - [ -0.0033921400000000, 0.0001338500000000, -0.0002355600000000 ] - [ -0.0030006700000000, -0.0011222700000000, -0.0062901800000000 ] - [ 0.0002100100000000, -0.0000064100000000, -0.0004082700000000 ] - [ 0.0003805000000000, 0.0001972300000000, -0.0005573700000000 ] - [ -0.0008676400000000, -0.0000948700000000, 0.0014452800000000 ] - [ 0.0002781600000000, 0.0000320200000000, 0.0005393500000000 ] - [ -0.0008519000000000, 0.0004168500000000, 0.0010050900000000 ] - [ -0.0000470700000000, -0.0000501000000000, 0.0003629500000000 ] - [ 0.0012524100000000, 0.0050072800000000, -0.0032633800000000 ] - [ -0.0010897900000000, -0.0002412000000000, 0.0002305400000000 ] - [ 0.0003047800000000, -0.0005840600000000, -0.0004679800000000 ] - [ -0.0006532700000000, 0.0000411100000000, 0.0003729500000000 ] - [ 0.0022604100000000, -0.0013540100000000, 0.0033494200000000 ] - [ -0.0001237700000000, -0.0002325600000000, 0.0006757300000000 ] - [ 0.0004495400000000, 0.0000620200000000, -0.0003711800000000 ] - [ 0.0001951900000000, 0.0000000000000000, -0.0002467800000000 ] - [ 0.0464205400000000, -0.0258317700000000, -0.0276281800000000 ] - [ -0.0011024200000000, -0.0000014800000000, -0.0005542400000000 ] - [ 0.0003891900000000, 0.0000948100000000, -0.0005181000000000 ] - [ 0.0000017400000000, 0.0000674100000000, -0.0003531200000000 ] - [ 0.0002995100000000, 0.0007342300000000, 0.0008958000000000 ] - [ -0.0004949200000000, -0.0002516700000000, 0.0007420600000000 ] - [ -0.0000123100000000, -0.0006727400000000, 0.0006783700000000 ] - [ -0.0000807200000000, 0.0003351800000000, 0.0010315400000000 ] - [ -0.0024856500000000, -0.0018464000000000, 0.0002638700000000 ] - [ -0.0004855100000000, 0.0009059000000000, -0.0014325700000000 ] - [ -0.0006140600000000, 0.0006742700000000, 0.0002286500000000 ] - [ -0.0001365800000000, -0.0002244200000000, 0.0002430800000000 ] - [ -0.0010452000000000, -0.0004076600000000, 0.0011824300000000 ] - [ 0.0011540400000000, 0.0000335200000000, -0.0003524900000000 ] - [ 0.0000414400000000, 0.0000389500000000, -0.0001019600000000 ] - [ 0.0003629500000000, -0.0000014400000000, -0.0003588400000000 ] - [ -0.0010390500000000, 0.0030054700000000, 0.0052522100000000 ] - [ -0.0003356900000000, -0.0000182900000000, 0.0009949900000000 ] - [ -0.0002465900000000, 0.0000146700000000, 0.0006391300000000 ] - [ -0.0001928300000000, 0.0003841400000000, 0.0006272400000000 ] - [ -0.0006982800000000, 0.0001360500000000, 0.0003366800000000 ] - [ 0.0076782900000000, -0.0061312100000000, 0.0060495400000000 ] - [ -0.0000579000000000, 0.0003341700000000, -0.0002854300000000 ] - [ 0.0004612600000000, 0.0004885100000000, -0.0007744600000000 ] - [ 0.0005984900000000, -0.0002420900000000, -0.0007348200000000 ] - [ -0.0003260500000000, 0.0001852900000000, -0.0000090000000000 ] - [ 0.0009854800000000, -0.0005115800000000, -0.0014576700000000 ] - [ -0.0006794400000000, -0.0007702100000000, 0.0002727500000000 ] - [ -0.0192300500000000, 0.0072572100000000, 0.0102699300000000 ] - [ -0.0005507000000000, -0.0004629700000000, -0.0003736400000000 ] - [ -0.0001972900000000, -0.0003151100000000, 0.0004697300000000 ] - [ -0.0001958800000000, -0.0002278800000000, 0.0003346600000000 ] - [ -0.0006275200000000, 0.0015063300000000, 0.0038044700000000 ] - [ 0.0023134300000000, -0.0003802600000000, -0.0004078900000000 ] - [ 0.0000549300000000, -0.0000057900000000, 0.0001810300000000 ] - [ 0.0005568300000000, 0.0000484700000000, -0.0002027600000000 ] - [ -0.0000212700000000, 0.0031007500000000, -0.0005559200000000 ] - [ -0.0001085500000000, -0.0001936700000000, 0.0003948300000000 ] - [ -0.0003287900000000, -0.0007708500000000, -0.0000851800000000 ] - [ -0.0002793600000000, 0.0001161400000000, 0.0001539400000000 ] - [ 0.0019430100000000, 0.0017649600000000, -0.0041204800000000 ] - [ -0.0002860400000000, -0.0003052500000000, 0.0001267300000000 ] - [ -0.0003482700000000, -0.0002757000000000, 0.0000233500000000 ] - [ -0.0002947900000000, 0.0000309900000000, 0.0000609900000000 ] - [ 0.0007022300000000, 0.0001949600000000, -0.0005380100000000 ] - [ -0.0001202500000000, 0.0005889100000000, 0.0002909200000000 ] - [ 0.0011445800000000, -0.0003108100000000, -0.0007830700000000 ] - [ -0.0012092000000000, -0.0005182200000000, 0.0000135800000000 ] - [ 0.0004055000000000, -0.0004864800000000, -0.0026208300000000 ] - [ -0.0005472900000000, -0.0000264100000000, -0.0006712500000000 ] - [ 0.0001951900000000, 0.0000693100000000, -0.0002214100000000 ] - [ -0.0001549200000000, -0.0000826400000000, 0.0000127800000000 ] - [ -0.0005682300000000, 0.0005740400000000, 0.0004812000000000 ] - [ 0.0003599400000000, -0.0002346900000000, 0.0000889000000000 ] - [ -0.0049366300000000, 0.0049600900000000, 0.0030502400000000 ] - [ 0.0008002200000000, 0.0004405600000000, 0.0000564500000000 ] - [ 0.0039772000000000, 0.0011378800000000, 0.0007493300000000 ] - [ -0.0261089000000000, 0.0089803600000000, 0.0141721500000000 ] - [ 0.0006671000000000, -0.0003449900000000, 0.0000962900000000 ] - [ -0.0003328900000000, 0.0000631200000000, 0.0005168500000000 ] - [ -0.0008954000000000, -0.0004051900000000, -0.0001965100000000 ] - [ 0.0007197700000000, 0.0001200400000000, -0.0010778000000000 ] - [ -0.0021129400000000, 0.0019469100000000, -0.0005105700000000 ] - [ 0.0019507500000000, -0.0002806300000000, -0.0040010800000000 ]- atom: 17 displacement: [ 0.0056856010106330, 0.0000000000000000, -0.0082264172729013 ] forces: - [ 0.0039971100000000, -0.0000221800000000, -0.0005613900000000 ] - [ 0.0035569400000000, 0.0012123400000000, 0.0055001100000000 ] - [ 0.0004364700000000, 0.0001139200000000, -0.0003864400000000 ] - [ 0.0002633300000000, -0.0000866200000000, -0.0002372400000000 ] - [ 0.0002221200000000, 0.0001949900000000, -0.0006496400000000 ] - [ -0.0009271400000000, 0.0000772100000000, 0.0002539700000000 ] - [ 0.0002013700000000, -0.0003030200000000, -0.0002082900000000 ] - [ -0.0006010500000000, 0.0001579500000000, 0.0004304600000000 ] - [ -0.0019385100000000, -0.0050142200000000, 0.0040886800000000 ] - [ 0.0004411000000000, 0.0001322600000000, 0.0005621600000000 ] - [ -0.0009531100000000, 0.0004634800000000, 0.0012624200000000 ] - [ 0.0000055200000000, -0.0001476700000000, 0.0004205000000000 ] - [ -0.0016351000000000, 0.0012539700000000, -0.0041793500000000 ] - [ 0.0007754500000000, 0.0001232100000000, -0.0014665900000000 ] - [ 0.0001973000000000, -0.0001696900000000, -0.0004221300000000 ] - [ 0.0004514800000000, -0.0001062100000000, -0.0005482900000000 ] - [ -0.0463974700000000, 0.0259389100000000, 0.0268474200000000 ] - [ 0.0014803500000000, 0.0000137400000000, -0.0001543500000000 ] - [ -0.0000039700000000, -0.0000791300000000, -0.0001917600000000 ] - [ 0.0003825200000000, -0.0000549100000000, -0.0003556000000000 ] - [ -0.0006874900000000, -0.0007225300000000, -0.0001818900000000 ] - [ 0.0001139500000000, 0.0002653700000000, -0.0000341600000000 ] - [ -0.0003758100000000, 0.0006869900000000, 0.0000317800000000 ] - [ -0.0003014300000000, -0.0003192800000000, -0.0003178400000000 ] - [ 0.0020873000000000, 0.0018131600000000, 0.0004382200000000 ] - [ 0.0000870000000000, -0.0009148900000000, 0.0021459900000000 ] - [ 0.0002293500000000, -0.0006847300000000, 0.0004781600000000 ] - [ -0.0002503900000000, 0.0002089200000000, 0.0004660700000000 ] - [ 0.0014289400000000, 0.0003990100000000, -0.0018883500000000 ] - [ -0.0007679100000000, -0.0000460300000000, -0.0003600300000000 ] - [ 0.0003460000000000, -0.0000508500000000, -0.0006059900000000 ] - [ 0.0000251900000000, -0.0000082300000000, -0.0003504300000000 ] - [ 0.0006586100000000, -0.0023623800000000, -0.0042274700000000 ] - [ -0.0000480500000000, 0.0006201800000000, -0.0000280700000000 ] - [ -0.0001299500000000, 0.0005879100000000, 0.0003322400000000 ] - [ -0.0001872600000000, 0.0002183000000000, 0.0003431500000000 ] - [ 0.0010701100000000, 0.0004629200000000, -0.0013057000000000 ] - [ -0.0072296100000000, 0.0067008400000000, -0.0070388600000000 ] - [ 0.0004362400000000, 0.0002684200000000, -0.0006902800000000 ] - [ -0.0000814200000000, 0.0001141200000000, -0.0002000800000000 ] - [ -0.0002161100000000, -0.0003574500000000, -0.0002367100000000 ] - [ 0.0007031200000000, -0.0007910600000000, -0.0009585500000000 ] - [ -0.0006027700000000, -0.0000943800000000, 0.0004874800000000 ] - [ 0.0010575900000000, 0.0001706300000000, -0.0012381100000000 ] - [ 0.0192620400000000, -0.0080340100000000, -0.0094861300000000 ] - [ 0.0001752800000000, -0.0001407700000000, 0.0013385900000000 ] - [ -0.0001844000000000, -0.0002866300000000, 0.0005058900000000 ] - [ -0.0001817800000000, -0.0003739400000000, 0.0006334400000000 ] - [ 0.0012363200000000, -0.0015134800000000, -0.0039518400000000 ] - [ -0.0016668900000000, 0.0003886600000000, 0.0002554500000000 ] - [ 0.0005939400000000, 0.0000105000000000, -0.0003292600000000 ] - [ 0.0000948100000000, -0.0000441200000000, 0.0000530700000000 ] - [ -0.0005609100000000, -0.0030323400000000, 0.0006224300000000 ] - [ -0.0005448300000000, 0.0001997400000000, -0.0002445600000000 ] - [ -0.0003173000000000, 0.0007731900000000, 0.0002251100000000 ] - [ -0.0003728100000000, -0.0001088200000000, -0.0000042300000000 ] - [ -0.0026326600000000, -0.0017715800000000, 0.0043179200000000 ] - [ -0.0003568400000000, 0.0002974100000000, 0.0000254300000000 ] - [ -0.0003049800000000, 0.0002673900000000, 0.0001255400000000 ] - [ -0.0003538800000000, -0.0000377800000000, 0.0000866000000000 ] - [ -0.0000497300000000, -0.0001999300000000, 0.0003892200000000 ] - [ 0.0007714600000000, -0.0006020600000000, -0.0004321400000000 ] - [ -0.0004885600000000, 0.0002990500000000, 0.0006337900000000 ] - [ 0.0018508800000000, 0.0005161400000000, -0.0001513700000000 ] - [ -0.0003999200000000, 0.0004916300000000, 0.0026252500000000 ] - [ 0.0005437900000000, 0.0000289400000000, 0.0006763500000000 ] - [ -0.0001940000000000, -0.0000707100000000, 0.0002190800000000 ] - [ 0.0001524500000000, 0.0000815800000000, -0.0000119900000000 ] - [ 0.0005565200000000, -0.0005776400000000, -0.0004760800000000 ] - [ -0.0003562500000000, 0.0002334500000000, -0.0000910200000000 ] - [ 0.0048491900000000, -0.0047927700000000, -0.0030630100000000 ] - [ -0.0007922400000000, -0.0004377300000000, -0.0000615800000000 ] - [ -0.0039603400000000, -0.0011261100000000, -0.0007362800000000 ] - [ 0.0263047100000000, -0.0091872500000000, -0.0139096200000000 ] - [ -0.0006659700000000, 0.0003416400000000, -0.0000950400000000 ] - [ 0.0003346700000000, -0.0000618800000000, -0.0005148500000000 ] - [ 0.0008962100000000, 0.0004012300000000, 0.0001930100000000 ] - [ -0.0007267000000000, -0.0001154400000000, 0.0010781900000000 ] - [ 0.0021203900000000, -0.0019498500000000, 0.0005092000000000 ] - [ -0.0019515900000000, 0.0002709900000000, 0.0039802200000000 ]- atom: 33 displacement: [ 0.0099999996053357, 0.0000000000000000, 0.0000028094991126 ] forces: - [ 0.0027966300000000, 0.0022320000000000, 0.0023632800000000 ] - [ 0.0016141200000000, -0.0011239600000000, -0.0019202100000000 ] - [ 0.0003328300000000, -0.0002249500000000, -0.0002095200000000 ] - [ 0.0005545500000000, 0.0003704500000000, -0.0006669900000000 ] - [ -0.0007688700000000, 0.0007394100000000, 0.0002087600000000 ] - [ 0.0000218200000000, -0.0001955200000000, 0.0005535100000000 ] - [ 0.0036228700000000, -0.0101760700000000, -0.0065555100000000 ] - [ 0.0008180100000000, 0.0003073100000000, 0.0008627500000000 ] - [ -0.0004145300000000, -0.0003532300000000, -0.0000238900000000 ] - [ -0.0001441400000000, 0.0000971500000000, 0.0006165100000000 ] - [ -0.0004037800000000, 0.0008236200000000, -0.0011155700000000 ] - [ 0.0000741600000000, -0.0000965800000000, 0.0009843500000000 ] - [ 0.0014619200000000, -0.0001201400000000, -0.0004876500000000 ] - [ -0.0040999900000000, -0.0018679600000000, 0.0028259800000000 ] - [ 0.0005540700000000, -0.0000919500000000, -0.0004486200000000 ] - [ -0.0000877300000000, 0.0000154400000000, -0.0003978500000000 ] - [ -0.0005721500000000, -0.0008760100000000, -0.0019084700000000 ] - [ 0.0009779300000000, 0.0000248800000000, 0.0000109100000000 ] - [ -0.0001442000000000, 0.0003454800000000, -0.0006575900000000 ] - [ 0.0004063600000000, -0.0000629700000000, -0.0002110100000000 ] - [ 0.0000992700000000, 0.0001565700000000, 0.0002560700000000 ] - [ -0.0004990100000000, -0.0001605200000000, 0.0004732300000000 ] - [ 0.0009685100000000, -0.0001214300000000, 0.0000826900000000 ] - [ -0.0015338900000000, 0.0047713600000000, 0.0085086600000000 ] - [ -0.0004396800000000, 0.0005586000000000, 0.0006782600000000 ] - [ 0.0002376300000000, -0.0004107800000000, 0.0000253200000000 ] - [ 0.0002930100000000, -0.0013598600000000, 0.0016523100000000 ] - [ 0.0004484400000000, 0.0004186000000000, -0.0002612000000000 ] - [ 0.0148600100000000, 0.0064613900000000, -0.0133940400000000 ] - [ 0.0024482900000000, -0.0001794800000000, 0.0007642400000000 ] - [ 0.0000433700000000, -0.0003511200000000, -0.0004666100000000 ] - [ 0.0004041400000000, 0.0001494900000000, -0.0002174700000000 ] - [ -0.0583254500000000, -0.0022880400000000, 0.0245854300000000 ] - [ 0.0010976600000000, 0.0003062600000000, 0.0003714000000000 ] - [ -0.0006161700000000, 0.0003226800000000, 0.0006494300000000 ] - [ 0.0000865900000000, 0.0003076600000000, 0.0004516000000000 ] - [ 0.0007934500000000, 0.0008335700000000, -0.0002845600000000 ] - [ 0.0003979600000000, -0.0017493800000000, -0.0011225000000000 ] - [ 0.0007953400000000, -0.0000834000000000, -0.0001529400000000 ] - [ 0.0003969200000000, 0.0025036600000000, -0.0012506300000000 ] - [ 0.0002127800000000, -0.0002903800000000, -0.0003658700000000 ] - [ 0.0001170500000000, -0.0002817500000000, -0.0007169400000000 ] - [ 0.0004761100000000, -0.0002471300000000, 0.0001333900000000 ] - [ -0.0009490200000000, -0.0006212000000000, -0.0023506600000000 ] - [ 0.0000803900000000, -0.0001420900000000, -0.0009246600000000 ] - [ -0.0001534800000000, -0.0001739400000000, 0.0014553900000000 ] - [ 0.0000730400000000, -0.0002468100000000, -0.0003347100000000 ] - [ -0.0000639600000000, -0.0003261600000000, 0.0011106200000000 ] - [ 0.0004438700000000, 0.0000466300000000, -0.0000731700000000 ] - [ 0.0005274100000000, -0.0000635900000000, 0.0001416600000000 ] - [ 0.0004352800000000, -0.0000211500000000, -0.0001513500000000 ] - [ 0.0008808200000000, 0.0000226600000000, 0.0002985200000000 ] - [ -0.0010966000000000, 0.0002061700000000, 0.0020011200000000 ] - [ -0.0006251900000000, 0.0003099900000000, -0.0013671000000000 ] - [ -0.0004068500000000, 0.0000149200000000, 0.0003718900000000 ] - [ -0.0003098100000000, -0.0000349800000000, -0.0001216900000000 ] - [ 0.0035687500000000, 0.0014927400000000, -0.0001810600000000 ] - [ -0.0013359000000000, 0.0002702500000000, 0.0000651300000000 ] - [ 0.0010561300000000, 0.0006937500000000, -0.0003878700000000 ] - [ -0.0009406700000000, -0.0001894200000000, 0.0000776000000000 ] - [ 0.0001918900000000, -0.0001566200000000, -0.0001064500000000 ] - [ 0.0003123500000000, 0.0002066500000000, -0.0001618400000000 ] - [ -0.0033859900000000, 0.0010912700000000, -0.0009861900000000 ] - [ 0.0109806900000000, 0.0022402800000000, -0.0008407500000000 ] - [ -0.0009549300000000, -0.0013886800000000, 0.0005836000000000 ] - [ -0.0003147000000000, 0.0012401900000000, -0.0011323700000000 ] - [ -0.0008995300000000, 0.0007632600000000, 0.0004533400000000 ] - [ -0.0002188300000000, -0.0009960300000000, -0.0005693100000000 ] - [ 0.0003324100000000, -0.0000334100000000, -0.0000736400000000 ] - [ -0.0002523600000000, 0.0000027300000000, 0.0000770200000000 ] - [ 0.0037627200000000, -0.0002985000000000, 0.0027714900000000 ] - [ -0.0007731800000000, -0.0000420100000000, 0.0004094900000000 ] - [ -0.0012575500000000, -0.0018975300000000, -0.0016368200000000 ] - [ -0.0005720600000000, 0.0020655400000000, 0.0028369900000000 ] - [ -0.0010107100000000, 0.0007900500000000, -0.0012357200000000 ] - [ -0.0006006500000000, -0.0016268900000000, 0.0020500300000000 ] - [ -0.0006604100000000, 0.0000324600000000, -0.0001548600000000 ] - [ 0.0010149300000000, -0.0001315800000000, 0.0002024900000000 ] - [ -0.0032926800000000, -0.0002753400000000, -0.0007823400000000 ] - [ 0.0270521600000000, -0.0018565700000000, -0.0155562900000000 ]- atom: 33 displacement: [ -0.0099999996053357, 0.0000000000000000, -0.0000028094991126 ] forces: - [ -0.0021705400000000, -0.0021437200000000, -0.0031820100000000 ] - [ -0.0009588300000000, 0.0012184100000000, 0.0011132000000000 ] - [ 0.0003139500000000, 0.0003319200000000, -0.0005837900000000 ] - [ 0.0000917500000000, -0.0002617100000000, -0.0001266700000000 ] - [ 0.0001253100000000, -0.0006280400000000, 0.0005855700000000 ] - [ -0.0006689900000000, 0.0003023100000000, 0.0002420400000000 ] - [ -0.0042610200000000, 0.0103782500000000, 0.0074179600000000 ] - [ -0.0014617500000000, -0.0001946300000000, -0.0000628600000000 ] - [ -0.0002318100000000, 0.0002459400000000, 0.0008180200000000 ] - [ -0.0005014300000000, -0.0002039500000000, 0.0001764700000000 ] - [ -0.0002465600000000, -0.0009277400000000, 0.0019048700000000 ] - [ -0.0007200700000000, -0.0000124900000000, -0.0001949400000000 ] - [ -0.0008151200000000, 0.0000120500000000, -0.0003041000000000 ] - [ 0.0047085200000000, 0.0018179000000000, -0.0037221300000000 ] - [ 0.0000942200000000, -0.0000166500000000, -0.0003451600000000 ] - [ 0.0007350800000000, -0.0001246600000000, -0.0003960400000000 ] - [ 0.0009457500000000, 0.0008880700000000, 0.0012018800000000 ] - [ -0.0005943400000000, -0.0000117300000000, -0.0007262300000000 ] - [ 0.0005273200000000, -0.0003317900000000, -0.0000508000000000 ] - [ -0.0000196700000000, 0.0000746100000000, -0.0004984200000000 ] - [ -0.0004829300000000, -0.0001440600000000, 0.0004543900000000 ] - [ 0.0001148700000000, 0.0001780600000000, 0.0002383300000000 ] - [ -0.0013512000000000, 0.0001361300000000, 0.0006285100000000 ] - [ 0.0010864400000000, -0.0047678500000000, -0.0078056700000000 ] - [ 0.0000576800000000, -0.0005720200000000, 0.0000323300000000 ] - [ -0.0006196300000000, 0.0003934100000000, 0.0006833700000000 ] - [ -0.0006736000000000, 0.0013490300000000, -0.0009452500000000 ] - [ -0.0008303100000000, -0.0004272800000000, 0.0009660100000000 ] - [ -0.0147196900000000, -0.0066060500000000, 0.0129455300000000 ] - [ -0.0020482100000000, 0.0001654500000000, -0.0014596100000000 ] - [ 0.0003458700000000, 0.0003400600000000, -0.0002415300000000 ] - [ -0.0000164300000000, -0.0001604200000000, -0.0004899400000000 ] - [ 0.0572970600000000, 0.0026205800000000, -0.0241560100000000 ] - [ -0.0014725600000000, 0.0002960500000000, 0.0005985800000000 ] - [ 0.0002358100000000, 0.0002805900000000, 0.0003278800000000 ] - [ -0.0004635900000000, 0.0002942400000000, 0.0005181000000000 ] - [ -0.0004148900000000, -0.0002333300000000, -0.0006867500000000 ] - [ -0.0000237100000000, 0.0023380500000000, 0.0001481100000000 ] - [ -0.0004130400000000, 0.0006854300000000, -0.0008233000000000 ] - [ -0.0000250000000000, -0.0018912600000000, 0.0002818700000000 ] - [ 0.0001660500000000, -0.0003115700000000, -0.0006055300000000 ] - [ 0.0002627100000000, -0.0003198300000000, -0.0002540100000000 ] - [ -0.0000981900000000, -0.0003543400000000, -0.0010999600000000 ] - [ 0.0013401800000000, 0.0000172400000000, 0.0013691100000000 ] - [ -0.0004567000000000, -0.0004639300000000, 0.0018933700000000 ] - [ -0.0002287300000000, -0.0004280200000000, -0.0004862000000000 ] - [ -0.0004506500000000, -0.0003549500000000, 0.0013051100000000 ] - [ -0.0003153700000000, -0.0002777800000000, -0.0001415400000000 ] - [ 0.0002082500000000, -0.0000407900000000, -0.0000753900000000 ] - [ 0.0001182600000000, 0.0000626200000000, -0.0002814500000000 ] - [ 0.0002173900000000, 0.0000257500000000, 0.0000028900000000 ] - [ -0.0002330300000000, -0.0000127100000000, -0.0004401000000000 ] - [ 0.0004454300000000, -0.0002017400000000, -0.0018528600000000 ] - [ -0.0000146900000000, -0.0003035200000000, 0.0015203700000000 ] - [ -0.0002443700000000, -0.0000080900000000, -0.0002223800000000 ] - [ -0.0003393800000000, 0.0000418400000000, 0.0002711900000000 ] - [ -0.0042051500000000, -0.0015441200000000, 0.0003153800000000 ] - [ 0.0006811500000000, -0.0002727000000000, 0.0000843100000000 ] - [ -0.0017076600000000, -0.0006886800000000, 0.0005324800000000 ] - [ 0.0002893400000000, 0.0001810600000000, 0.0000706100000000 ] - [ 0.0004580400000000, 0.0001496500000000, -0.0000404000000000 ] - [ 0.0003393900000000, -0.0002133500000000, 0.0000135100000000 ] - [ 0.0040469700000000, -0.0011058000000000, 0.0008402200000000 ] - [ -0.0095115400000000, -0.0020065500000000, 0.0005977100000000 ] - [ 0.0009532000000000, 0.0013937900000000, -0.0005828700000000 ] - [ 0.0003256900000000, -0.0012368300000000, 0.0011226100000000 ] - [ 0.0008960300000000, -0.0007621900000000, -0.0004525400000000 ] - [ 0.0002253500000000, 0.0009987600000000, 0.0005646800000000 ] - [ -0.0003314100000000, 0.0000327700000000, 0.0000736200000000 ] - [ 0.0002518900000000, -0.0000032500000000, -0.0000755500000000 ] - [ -0.0037255700000000, 0.0002991000000000, -0.0027867500000000 ] - [ 0.0007679000000000, 0.0000410800000000, -0.0004014400000000 ] - [ 0.0012598600000000, 0.0019011300000000, 0.0016439700000000 ] - [ 0.0005801300000000, -0.0020516100000000, -0.0028271200000000 ] - [ 0.0010093400000000, -0.0007878800000000, 0.0012390700000000 ] - [ 0.0006031400000000, 0.0016190900000000, -0.0020449200000000 ] - [ 0.0006605300000000, -0.0000328800000000, 0.0001546400000000 ] - [ -0.0010168500000000, 0.0001276300000000, -0.0002026900000000 ] - [ 0.0032850900000000, 0.0002701200000000, 0.0007735500000000 ] - [ -0.0269867100000000, 0.0019343100000000, 0.0160034900000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020476700000000, -0.0004445500000000, 0.0007740500000000 ] - [ -0.0005348200000000, -0.0008711200000000, -0.0001935400000000 ] - [ 0.0002617300000000, 0.0009114800000000, -0.0004202800000000 ] - [ 0.0007419500000000, 0.0009775300000000, -0.0005110400000000 ] - [ -0.0000991100000000, 0.0016457300000000, -0.0000804200000000 ] - [ -0.0006359400000000, 0.0006033600000000, 0.0002649500000000 ] - [ -0.0108763500000000, 0.0079917600000000, 0.0089317200000000 ] - [ 0.0002427900000000, -0.0004730000000000, 0.0005270100000000 ] - [ -0.0003002600000000, 0.0009021200000000, 0.0008996000000000 ] - [ -0.0001504300000000, 0.0004536700000000, 0.0004302300000000 ] - [ 0.0001478500000000, -0.0003191300000000, -0.0008709800000000 ] - [ -0.0005513100000000, -0.0004846700000000, 0.0006363500000000 ] - [ 0.0005926600000000, -0.0006069700000000, -0.0002485800000000 ] - [ -0.0013440100000000, 0.0014437600000000, -0.0126763700000000 ] - [ 0.0001682200000000, 0.0004700900000000, -0.0004619000000000 ] - [ 0.0002550200000000, 0.0012935700000000, -0.0002827400000000 ] - [ -0.0007423900000000, 0.0003942700000000, 0.0022487500000000 ] - [ 0.0003901800000000, -0.0001910900000000, -0.0006058500000000 ] - [ 0.0000666600000000, 0.0007642300000000, -0.0007909100000000 ] - [ 0.0000887000000000, 0.0004001000000000, -0.0003258100000000 ] - [ -0.0000626900000000, 0.0004841400000000, 0.0004046600000000 ] - [ -0.0001115500000000, 0.0011043400000000, 0.0001846300000000 ] - [ -0.0005215400000000, -0.0006955600000000, 0.0003266300000000 ] - [ 0.0041725700000000, 0.0017271400000000, 0.0111957700000000 ] - [ 0.0003680500000000, 0.0007103400000000, 0.0008125300000000 ] - [ -0.0007654000000000, 0.0004282800000000, 0.0005495600000000 ] - [ -0.0017445000000000, 0.0007697000000000, -0.0009711200000000 ] - [ 0.0003811500000000, -0.0002380700000000, 0.0001783700000000 ] - [ 0.0069850300000000, -0.0029476900000000, -0.0049793400000000 ] - [ -0.0003438900000000, -0.0010252000000000, -0.0005286000000000 ] - [ 0.0002734400000000, 0.0011985300000000, -0.0002817100000000 ] - [ 0.0004181200000000, 0.0006408500000000, -0.0002884700000000 ] - [ -0.0025392300000000, -0.0451196600000000, -0.0105409800000000 ] - [ -0.0001839600000000, -0.0003052400000000, 0.0004351600000000 ] - [ -0.0001689400000000, 0.0014405700000000, 0.0005194500000000 ] - [ -0.0001819600000000, 0.0007684000000000, 0.0005180800000000 ] - [ 0.0005713100000000, 0.0005257900000000, -0.0005207900000000 ] - [ -0.0019950000000000, 0.0027275800000000, 0.0007693200000000 ] - [ -0.0003443600000000, 0.0005233700000000, -0.0006342800000000 ] - [ 0.0022455300000000, 0.0027548900000000, -0.0018470100000000 ] - [ 0.0002001600000000, 0.0002124500000000, -0.0003939500000000 ] - [ 0.0002081200000000, 0.0004396200000000, -0.0005269000000000 ] - [ 0.0002424800000000, -0.0010076200000000, -0.0006002800000000 ] - [ -0.0001285700000000, -0.0022936700000000, 0.0002161800000000 ] - [ -0.0003482600000000, -0.0002175300000000, 0.0005229500000000 ] - [ -0.0003176900000000, -0.0002422100000000, 0.0005381900000000 ] - [ -0.0002443600000000, 0.0000762500000000, 0.0006683500000000 ] - [ -0.0001663000000000, 0.0001122500000000, 0.0004276400000000 ] - [ 0.0002316000000000, -0.0002758800000000, -0.0005544200000000 ] - [ 0.0001328200000000, -0.0006610400000000, 0.0005460300000000 ] - [ 0.0003183300000000, -0.0000990800000000, 0.0003177700000000 ] - [ 0.0004023800000000, -0.0004805400000000, -0.0010468700000000 ] - [ -0.0003050500000000, 0.0012680700000000, 0.0001584200000000 ] - [ -0.0002904600000000, 0.0017089800000000, -0.0001385000000000 ] - [ -0.0002968900000000, -0.0007729100000000, 0.0000541100000000 ] - [ -0.0003333700000000, -0.0007666900000000, 0.0000775100000000 ] - [ 0.0007653500000000, 0.0063959800000000, 0.0003947400000000 ] - [ -0.0001291500000000, 0.0001235900000000, 0.0001988500000000 ] - [ 0.0002423500000000, -0.0031899700000000, 0.0006564400000000 ] - [ -0.0004758700000000, -0.0002733200000000, -0.0000021900000000 ] - [ 0.0002032400000000, -0.0008298700000000, -0.0000564400000000 ] - [ 0.0005082700000000, -0.0012353900000000, -0.0000394100000000 ] - [ 0.0012218200000000, 0.0019448100000000, 0.0000886400000000 ] - [ 0.0026002800000000, 0.0037871300000000, -0.0000614900000000 ] - [ -0.0006592400000000, -0.0003903300000000, 0.0001866900000000 ] - [ 0.0014017800000000, -0.0007920200000000, 0.0008086400000000 ] - [ 0.0010352600000000, -0.0006880800000000, -0.0002500300000000 ] - [ -0.0009711800000000, -0.0010739200000000, -0.0004352400000000 ] - [ -0.0000324100000000, -0.0010334500000000, -0.0000574600000000 ] - [ -0.0000047300000000, -0.0006702900000000, 0.0000161000000000 ] - [ -0.0003503500000000, 0.0033406800000000, -0.0013416300000000 ] - [ 0.0000010700000000, 0.0008957500000000, -0.0000653500000000 ] - [ -0.0010689200000000, -0.0007187400000000, -0.0003952500000000 ] - [ 0.0022769000000000, -0.0008668800000000, -0.0021047900000000 ] - [ 0.0011186000000000, -0.0010828900000000, 0.0003383300000000 ] - [ -0.0012795600000000, -0.0012932900000000, 0.0018499300000000 ] - [ -0.0000163300000000, -0.0014961000000000, -0.0000461300000000 ] - [ 0.0000208000000000, -0.0032348400000000, 0.0002011800000000 ] - [ -0.0000596400000000, 0.0020751400000000, 0.0000932700000000 ] - [ -0.0018742600000000, 0.0229722400000000, 0.0072102600000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014042500000000, 0.0005680800000000, -0.0015657900000000 ] - [ 0.0011854200000000, 0.0009891200000000, -0.0005995100000000 ] - [ 0.0003836000000000, -0.0008012200000000, -0.0003729800000000 ] - [ -0.0000925400000000, -0.0008652500000000, -0.0002833400000000 ] - [ -0.0005533100000000, -0.0015357800000000, 0.0008799700000000 ] - [ -0.0000112100000000, -0.0004921400000000, 0.0005299700000000 ] - [ 0.0100723700000000, -0.0077990800000000, -0.0080106700000000 ] - [ -0.0008933500000000, 0.0005822800000000, 0.0002664700000000 ] - [ -0.0003461000000000, -0.0010113600000000, -0.0001102100000000 ] - [ -0.0004980500000000, -0.0005608100000000, 0.0003625500000000 ] - [ -0.0007945100000000, 0.0002034100000000, 0.0016596300000000 ] - [ -0.0000983600000000, 0.0003719600000000, 0.0001546300000000 ] - [ 0.0000561200000000, 0.0005006200000000, -0.0005470700000000 ] - [ 0.0020019500000000, -0.0015093100000000, 0.0119631500000000 ] - [ 0.0004804700000000, -0.0005816200000000, -0.0003316600000000 ] - [ 0.0003925700000000, -0.0014035700000000, -0.0005092500000000 ] - [ 0.0011347600000000, -0.0003809500000000, -0.0029792200000000 ] - [ -0.0000060000000000, 0.0002063500000000, -0.0001044600000000 ] - [ 0.0003175500000000, -0.0007509700000000, 0.0000793000000000 ] - [ 0.0002976000000000, -0.0003897100000000, -0.0003833100000000 ] - [ -0.0003216200000000, -0.0004687400000000, 0.0003054700000000 ] - [ -0.0002722800000000, -0.0010889600000000, 0.0005290800000000 ] - [ 0.0001372200000000, 0.0007060200000000, 0.0003828600000000 ] - [ -0.0045298500000000, -0.0017508400000000, -0.0104186500000000 ] - [ -0.0007606500000000, -0.0007220900000000, -0.0001082100000000 ] - [ 0.0003850300000000, -0.0004395800000000, 0.0001571200000000 ] - [ 0.0013493800000000, -0.0007812000000000, 0.0016736800000000 ] - [ -0.0007631100000000, 0.0002218200000000, 0.0005299700000000 ] - [ -0.0065582200000000, 0.0030012100000000, 0.0042445300000000 ] - [ 0.0007274000000000, 0.0010184400000000, -0.0001804600000000 ] - [ 0.0001144800000000, -0.0012080600000000, -0.0004262100000000 ] - [ -0.0000299500000000, -0.0006507900000000, -0.0004198700000000 ] - [ 0.0023648700000000, 0.0462817400000000, 0.0114565800000000 ] - [ -0.0001936300000000, 0.0009073800000000, 0.0005354000000000 ] - [ -0.0002124200000000, -0.0008339600000000, 0.0004594900000000 ] - [ -0.0001955300000000, -0.0001659200000000, 0.0004511100000000 ] - [ -0.0001953200000000, 0.0000798000000000, -0.0004466600000000 ] - [ 0.0024025900000000, -0.0021540500000000, -0.0017585700000000 ] - [ 0.0007235500000000, 0.0000767500000000, -0.0003423200000000 ] - [ -0.0018422400000000, -0.0021272200000000, 0.0008685600000000 ] - [ 0.0001784600000000, -0.0008132300000000, -0.0005798300000000 ] - [ 0.0001699100000000, -0.0010401600000000, -0.0004422400000000 ] - [ 0.0001353200000000, 0.0004050900000000, -0.0003725900000000 ] - [ 0.0005105500000000, 0.0016863700000000, -0.0011989700000000 ] - [ -0.0000259600000000, -0.0003805900000000, 0.0004388600000000 ] - [ -0.0000634200000000, -0.0003551400000000, 0.0004319500000000 ] - [ -0.0001340300000000, -0.0006787800000000, 0.0003031900000000 ] - [ -0.0002132500000000, -0.0007149500000000, 0.0005395300000000 ] - [ 0.0004212400000000, 0.0002794500000000, 0.0004117600000000 ] - [ 0.0005183400000000, 0.0006593100000000, -0.0006893400000000 ] - [ 0.0003341400000000, 0.0001050900000000, -0.0004626400000000 ] - [ 0.0002470300000000, 0.0004908300000000, 0.0009016500000000 ] - [ -0.0003515100000000, -0.0012613700000000, -0.0000049400000000 ] - [ -0.0003570300000000, -0.0017042900000000, 0.0002918800000000 ] - [ -0.0003551400000000, 0.0007799600000000, 0.0000946500000000 ] - [ -0.0003180100000000, 0.0007747800000000, 0.0000701700000000 ] - [ -0.0016146000000000, -0.0070097200000000, -0.0003385500000000 ] - [ -0.0005261200000000, -0.0001306400000000, -0.0000524400000000 ] - [ -0.0008876200000000, 0.0031763200000000, -0.0005105800000000 ] - [ -0.0001758500000000, 0.0002718700000000, 0.0001484000000000 ] - [ 0.0004501700000000, 0.0008251900000000, -0.0000899100000000 ] - [ 0.0001394500000000, 0.0012340400000000, -0.0001079100000000 ] - [ -0.0005823000000000, -0.0019419800000000, -0.0002404600000000 ] - [ -0.0019311400000000, -0.0038190000000000, -0.0000955900000000 ] - [ 0.0006559700000000, 0.0003832100000000, -0.0001868900000000 ] - [ -0.0014035900000000, 0.0007887800000000, -0.0008187700000000 ] - [ -0.0010353200000000, 0.0006925600000000, 0.0002492700000000 ] - [ 0.0009703400000000, 0.0010810900000000, 0.0004305800000000 ] - [ 0.0000330600000000, 0.0010366400000000, 0.0000599300000000 ] - [ 0.0000037000000000, 0.0006714200000000, -0.0000161500000000 ] - [ 0.0003645900000000, -0.0033650500000000, 0.0013790800000000 ] - [ -0.0000014700000000, -0.0008962100000000, 0.0000673700000000 ] - [ 0.0010755200000000, 0.0007086100000000, 0.0003975700000000 ] - [ -0.0022946300000000, 0.0008605300000000, 0.0021267600000000 ] - [ -0.0011155000000000, 0.0010884600000000, -0.0003346800000000 ] - [ 0.0012718200000000, 0.0012991400000000, -0.0018380800000000 ] - [ 0.0000131500000000, 0.0014965500000000, 0.0000469600000000 ] - [ -0.0000221600000000, 0.0032366200000000, -0.0002077700000000 ] - [ 0.0000600400000000, -0.0020728100000000, -0.0000912200000000 ] - [ 0.0019014100000000, -0.0230898000000000, -0.0073010700000000 ]- atom: 33 displacement: [ -0.0056856010106330, 0.0000000000000000, 0.0082264172729013 ] forces: - [ 0.0022423500000000, 0.0006274100000000, -0.0009908500000000 ] - [ -0.0019602900000000, 0.0011665300000000, 0.0008416600000000 ] - [ 0.0005531900000000, -0.0000278300000000, -0.0005422500000000 ] - [ -0.0000508700000000, -0.0002489400000000, -0.0001771200000000 ] - [ -0.0001279800000000, -0.0007041000000000, 0.0001047900000000 ] - [ -0.0004790500000000, 0.0001894700000000, 0.0002385300000000 ] - [ -0.0082165600000000, 0.0126291400000000, 0.0051805000000000 ] - [ -0.0007047700000000, -0.0001355400000000, 0.0000331900000000 ] - [ -0.0005523800000000, 0.0008244800000000, 0.0008492400000000 ] - [ -0.0001771900000000, -0.0001751400000000, 0.0005055800000000 ] - [ -0.0019507700000000, -0.0026844300000000, 0.0029688800000000 ] - [ 0.0001583000000000, 0.0002350000000000, 0.0009720000000000 ] - [ -0.0006169400000000, -0.0000821700000000, 0.0001969700000000 ] - [ 0.0054142100000000, -0.0090041300000000, 0.0120451300000000 ] - [ 0.0001294400000000, -0.0000066100000000, -0.0002361200000000 ] - [ 0.0005295600000000, 0.0005211500000000, -0.0005103500000000 ] - [ -0.0014368600000000, 0.0037082200000000, 0.0038232500000000 ] - [ 0.0004583800000000, -0.0001933200000000, 0.0004387200000000 ] - [ 0.0003209400000000, -0.0007053200000000, -0.0000690800000000 ] - [ 0.0001539300000000, 0.0001549800000000, -0.0002373400000000 ] - [ -0.0004745800000000, -0.0000836900000000, 0.0005330500000000 ] - [ 0.0000981700000000, -0.0002735000000000, 0.0000803100000000 ] - [ -0.0014487500000000, 0.0000839500000000, 0.0009185300000000 ] - [ 0.0065691700000000, 0.0059044500000000, 0.0063910400000000 ] - [ 0.0004240800000000, 0.0002071900000000, 0.0002516700000000 ] - [ -0.0008719500000000, 0.0004873900000000, 0.0007159200000000 ] - [ 0.0015987200000000, -0.0010988500000000, 0.0000742200000000 ] - [ -0.0013440400000000, -0.0003756700000000, 0.0009137900000000 ] - [ -0.0186984100000000, -0.0072739400000000, 0.0099897300000000 ] - [ -0.0003216500000000, 0.0001224800000000, -0.0013114700000000 ] - [ 0.0001718100000000, 0.0004288900000000, -0.0003840500000000 ] - [ 0.0001927600000000, -0.0000089600000000, -0.0004986900000000 ] - [ 0.0536448700000000, -0.0078802800000000, -0.1207239200000000 ] - [ -0.0010131400000000, 0.0002570100000000, 0.0004310200000000 ] - [ 0.0001849100000000, 0.0003150400000000, -0.0001107500000000 ] - [ -0.0003726300000000, 0.0003248700000000, 0.0005030900000000 ] - [ 0.0001226200000000, 0.0001184700000000, -0.0009455800000000 ] - [ -0.0005652500000000, 0.0025784400000000, -0.0011123600000000 ] - [ 0.0000124500000000, 0.0005504000000000, -0.0010231400000000 ] - [ -0.0004568200000000, -0.0019863800000000, -0.0010374400000000 ] - [ 0.0002738600000000, -0.0002304700000000, -0.0003762200000000 ] - [ 0.0000402100000000, -0.0003471300000000, -0.0001380900000000 ] - [ 0.0005300000000000, -0.0004249700000000, 0.0005917400000000 ] - [ -0.0006890900000000, 0.0004652100000000, 0.0032881300000000 ] - [ -0.0014993000000000, -0.0004301900000000, 0.0026106000000000 ] - [ 0.0005877700000000, -0.0004164500000000, 0.0008743500000000 ] - [ -0.0010116900000000, -0.0004786800000000, 0.0017137500000000 ] - [ 0.0002543300000000, -0.0002419300000000, 0.0007389000000000 ] - [ -0.0000837000000000, -0.0004851000000000, -0.0008377800000000 ] - [ 0.0007400000000000, 0.0011733900000000, -0.0012884500000000 ] - [ 0.0000086500000000, 0.0004498600000000, -0.0007604300000000 ] - [ 0.0004449500000000, -0.0009822700000000, -0.0013948400000000 ] - [ 0.0016465500000000, -0.0000975200000000, -0.0028006000000000 ] - [ -0.0020913100000000, 0.0000274600000000, -0.0008600700000000 ] - [ -0.0000447500000000, -0.0000594300000000, -0.0003704800000000 ] - [ -0.0005779900000000, -0.0000256700000000, 0.0000219900000000 ] - [ -0.0031506400000000, -0.0016470700000000, 0.0034850100000000 ] - [ 0.0004967300000000, -0.0001605600000000, 0.0002181000000000 ] - [ -0.0015325900000000, 0.0001348600000000, 0.0017389900000000 ] - [ 0.0001724200000000, 0.0000967000000000, 0.0001328900000000 ] - [ 0.0004031100000000, 0.0000228000000000, 0.0001254800000000 ] - [ 0.0003698100000000, -0.0002763200000000, 0.0002733800000000 ] - [ 0.0017579600000000, -0.0004605400000000, 0.0021031700000000 ] - [ -0.0046345500000000, -0.0007629800000000, 0.0032734000000000 ] - [ 0.0012833000000000, 0.0015467200000000, -0.0004362300000000 ] - [ -0.0010248900000000, 0.0002134000000000, 0.0013815500000000 ] - [ 0.0012742500000000, -0.0009036600000000, -0.0004339200000000 ] - [ -0.0007453100000000, -0.0004271900000000, 0.0009332100000000 ] - [ -0.0003300700000000, -0.0001235800000000, 0.0000860000000000 ] - [ 0.0002823600000000, -0.0000374200000000, -0.0002052400000000 ] - [ -0.0010480900000000, -0.0002333800000000, 0.0059246500000000 ] - [ 0.0008556300000000, 0.0001072800000000, -0.0011492000000000 ] - [ -0.0014110000000000, -0.0001725800000000, -0.0002057000000000 ] - [ 0.0036004700000000, -0.0038631700000000, -0.0025640600000000 ] - [ -0.0013162700000000, 0.0000211000000000, 0.0000374600000000 ] - [ 0.0022344900000000, 0.0030093100000000, -0.0015141500000000 ] - [ 0.0003410900000000, -0.0001125900000000, -0.0000722500000000 ] - [ -0.0004296900000000, 0.0000163000000000, 0.0003669000000000 ] - [ 0.0018252100000000, 0.0001434200000000, -0.0004174000000000 ] - [ -0.0289412000000000, 0.0074868700000000, 0.0668151500000000 ]- atom: 33 displacement: [ 0.0056856010106330, 0.0000000000000000, -0.0082264172729013 ] forces: - [ -0.0015718500000000, -0.0005025900000000, 0.0002177800000000 ] - [ 0.0026210100000000, -0.0010710300000000, -0.0016379900000000 ] - [ 0.0000926500000000, 0.0001333800000000, -0.0002522100000000 ] - [ 0.0006961600000000, 0.0003580100000000, -0.0006153700000000 ] - [ -0.0005158200000000, 0.0008163400000000, 0.0006850500000000 ] - [ -0.0001696600000000, -0.0000804000000000, 0.0005556100000000 ] - [ 0.0074937600000000, -0.0123603400000000, -0.0043511000000000 ] - [ 0.0000546600000000, 0.0002447400000000, 0.0007618500000000 ] - [ -0.0000937800000000, -0.0009368300000000, -0.0000528200000000 ] - [ -0.0004669400000000, 0.0000688100000000, 0.0002883600000000 ] - [ 0.0013132400000000, 0.0026048000000000, -0.0021971300000000 ] - [ -0.0008010600000000, -0.0003442000000000, -0.0001803900000000 ] - [ 0.0012562400000000, -0.0000248500000000, -0.0009946000000000 ] - [ -0.0046839800000000, 0.0087993300000000, -0.0127359500000000 ] - [ 0.0005164700000000, -0.0001013400000000, -0.0005593000000000 ] - [ 0.0001179900000000, -0.0006305800000000, -0.0002848200000000 ] - [ 0.0018229700000000, -0.0037425200000000, -0.0045779100000000 ] - [ -0.0000670900000000, 0.0002070800000000, -0.0011471100000000 ] - [ 0.0000596500000000, 0.0007226600000000, -0.0006381100000000 ] - [ 0.0002321800000000, -0.0001430300000000, -0.0004724800000000 ] - [ 0.0000893200000000, 0.0000960600000000, 0.0001755600000000 ] - [ -0.0004818100000000, 0.0002892500000000, 0.0006289000000000 ] - [ 0.0010611100000000, -0.0000692900000000, -0.0002120500000000 ] - [ -0.0069139700000000, -0.0058842200000000, -0.0057135200000000 ] - [ -0.0008078600000000, -0.0002149900000000, 0.0004608900000000 ] - [ 0.0004893300000000, -0.0005049700000000, -0.0000045800000000 ] - [ -0.0019764200000000, 0.0010732600000000, 0.0006458800000000 ] - [ 0.0009638500000000, 0.0003666600000000, -0.0002031700000000 ] - [ 0.0187116400000000, 0.0071091700000000, -0.0105146800000000 ] - [ 0.0006985300000000, -0.0001349600000000, 0.0006034300000000 ] - [ 0.0002164300000000, -0.0004384900000000, -0.0003260800000000 ] - [ 0.0001927300000000, -0.0000024800000000, -0.0002102700000000 ] - [ -0.0522727000000000, 0.0074432500000000, 0.1164416900000000 ] - [ 0.0006356000000000, 0.0003454400000000, 0.0005378800000000 ] - [ -0.0005648200000000, 0.0002890300000000, 0.0010852300000000 ] - [ -0.0000049700000000, 0.0002776800000000, 0.0004658600000000 ] - [ 0.0002581300000000, 0.0004853300000000, -0.0000293500000000 ] - [ 0.0009343800000000, -0.0019789600000000, 0.0001538800000000 ] - [ 0.0003689900000000, 0.0000503100000000, 0.0000452600000000 ] - [ 0.0008277300000000, 0.0025915100000000, 0.0000805300000000 ] - [ 0.0001027700000000, -0.0003714200000000, -0.0005957900000000 ] - [ 0.0003387300000000, -0.0002550100000000, -0.0008339800000000 ] - [ -0.0001582200000000, -0.0001770900000000, -0.0015665500000000 ] - [ 0.0010719600000000, -0.0010617100000000, -0.0042460900000000 ] - [ 0.0011257900000000, -0.0001769800000000, -0.0016425100000000 ] - [ -0.0009671200000000, -0.0001834300000000, 0.0001013800000000 ] - [ 0.0006357500000000, -0.0001191100000000, -0.0007441200000000 ] - [ -0.0006332500000000, -0.0003625900000000, 0.0002318200000000 ] - [ 0.0007408200000000, 0.0004934000000000, 0.0006911400000000 ] - [ -0.0000931000000000, -0.0011674800000000, 0.0011429000000000 ] - [ 0.0006478900000000, -0.0004476300000000, 0.0006132900000000 ] - [ 0.0001997500000000, 0.0009882700000000, 0.0012504900000000 ] - [ -0.0022987600000000, 0.0001025100000000, 0.0029525200000000 ] - [ 0.0014425100000000, -0.0000224600000000, 0.0010109100000000 ] - [ -0.0006069400000000, 0.0000657300000000, 0.0005192800000000 ] - [ -0.0000729400000000, 0.0000324500000000, 0.0001260300000000 ] - [ 0.0025122700000000, 0.0016487800000000, -0.0033494100000000 ] - [ -0.0011506300000000, 0.0001567500000000, -0.0000716700000000 ] - [ 0.0008795500000000, -0.0001254600000000, -0.0015932900000000 ] - [ -0.0008239600000000, -0.0001031300000000, 0.0000135800000000 ] - [ 0.0002459500000000, -0.0000305700000000, -0.0002719500000000 ] - [ 0.0002816000000000, 0.0002691500000000, -0.0004226500000000 ] - [ -0.0011295100000000, 0.0004565400000000, -0.0022382700000000 ] - [ 0.0056183400000000, 0.0008537500000000, -0.0034226800000000 ] - [ -0.0012844100000000, -0.0015386300000000, 0.0004404900000000 ] - [ 0.0010325400000000, -0.0002202000000000, -0.0013786400000000 ] - [ -0.0012754000000000, 0.0009030900000000, 0.0004361400000000 ] - [ 0.0007501900000000, 0.0004337000000000, -0.0009346200000000 ] - [ 0.0003322100000000, 0.0001228100000000, -0.0000879000000000 ] - [ -0.0002841400000000, 0.0000372900000000, 0.0002050200000000 ] - [ 0.0009244600000000, 0.0002829300000000, -0.0062888000000000 ] - [ -0.0008639500000000, -0.0001081000000000, 0.0011491300000000 ] - [ 0.0013970900000000, 0.0001566800000000, 0.0002004500000000 ] - [ -0.0036103100000000, 0.0038942400000000, 0.0025530700000000 ] - [ 0.0013072400000000, -0.0000128800000000, -0.0000373300000000 ] - [ -0.0022406200000000, -0.0030310000000000, 0.0015031000000000 ] - [ -0.0003393200000000, 0.0001116500000000, 0.0000728700000000 ] - [ 0.0004263300000000, -0.0000203400000000, -0.0003647900000000 ] - [ -0.0018140500000000, -0.0001433300000000, 0.0004212800000000 ] - [ 0.0273008300000000, -0.0065371600000000, -0.0614665100000000 ]- atom: 49 displacement: [ 0.0099999996053357, 0.0000000000000000, 0.0000028094991126 ] forces: - [ 0.0004639600000000, 0.0015809800000000, 0.0017266900000000 ] - [ -0.0006959100000000, -0.0006617200000000, -0.0015141100000000 ] - [ 0.0003335400000000, -0.0003957600000000, -0.0001220200000000 ] - [ 0.0001055800000000, 0.0003919100000000, -0.0006540900000000 ] - [ -0.0009729300000000, 0.0002224400000000, 0.0009740600000000 ] - [ 0.0013631000000000, -0.0013718700000000, -0.0018061100000000 ] - [ -0.0004371100000000, -0.0000413800000000, 0.0004845700000000 ] - [ -0.0000817800000000, 0.0002426200000000, 0.0002443000000000 ] - [ 0.0001733900000000, 0.0009781900000000, -0.0015349800000000 ] - [ -0.0022462400000000, -0.0012182200000000, 0.0013475600000000 ] - [ -0.0002611700000000, -0.0005129600000000, 0.0002526400000000 ] - [ -0.0005121500000000, 0.0002274500000000, 0.0005328600000000 ] - [ 0.0046069400000000, 0.0006697200000000, -0.0015159900000000 ] - [ -0.0008504300000000, 0.0004601700000000, -0.0009035000000000 ] - [ 0.0012156600000000, 0.0003001200000000, -0.0005254200000000 ] - [ -0.0000436200000000, -0.0001368400000000, -0.0004765700000000 ] - [ 0.0044964800000000, 0.0016048100000000, 0.0015251400000000 ] - [ -0.0019578400000000, 0.0006769400000000, 0.0005774800000000 ] - [ 0.0005379300000000, 0.0002810700000000, -0.0004429000000000 ] - [ -0.0000883200000000, -0.0000956200000000, -0.0002687100000000 ] - [ 0.0024485500000000, 0.0027036400000000, 0.0024751800000000 ] - [ -0.0014707800000000, -0.0006448900000000, -0.0002630200000000 ] - [ 0.0000572200000000, -0.0006022300000000, 0.0005182000000000 ] - [ -0.0005394600000000, 0.0001465300000000, 0.0001729700000000 ] - [ 0.0006082600000000, -0.0009906500000000, 0.0037009000000000 ] - [ -0.0018552200000000, 0.0003150200000000, -0.0007566900000000 ] - [ 0.0000225000000000, 0.0000288800000000, 0.0004770800000000 ] - [ -0.0004004800000000, -0.0000133000000000, 0.0002456500000000 ] - [ -0.0004505800000000, -0.0003352500000000, 0.0001933300000000 ] - [ 0.0012155500000000, 0.0011853700000000, -0.0015031500000000 ] - [ -0.0001041000000000, 0.0001526700000000, -0.0001042000000000 ] - [ 0.0002222000000000, -0.0006243300000000, -0.0008768500000000 ] - [ -0.0000720900000000, 0.0002061100000000, 0.0000681500000000 ] - [ 0.0000149800000000, 0.0001091300000000, 0.0011280000000000 ] - [ -0.0000811600000000, 0.0002953600000000, 0.0001755400000000 ] - [ 0.0003685700000000, 0.0003794200000000, 0.0010155400000000 ] - [ -0.0005812500000000, 0.0002775200000000, 0.0013759900000000 ] - [ -0.0001142400000000, 0.0002663600000000, -0.0028443900000000 ] - [ 0.0001092100000000, 0.0002716900000000, -0.0002037600000000 ] - [ 0.0002040500000000, 0.0003082900000000, -0.0007817500000000 ] - [ 0.0040749500000000, 0.0008705200000000, -0.0012440800000000 ] - [ -0.0008185500000000, -0.0000995700000000, -0.0001810200000000 ] - [ 0.0015667500000000, 0.0002667600000000, -0.0009963700000000 ] - [ -0.0004254000000000, -0.0004529500000000, -0.0003050200000000 ] - [ -0.0039206500000000, -0.0012091200000000, -0.0003376200000000 ] - [ 0.0096385800000000, -0.0024518600000000, 0.0013818400000000 ] - [ -0.0003214500000000, -0.0001770400000000, 0.0004885900000000 ] - [ -0.0002047000000000, -0.0004859200000000, 0.0005298200000000 ] - [ -0.0312514600000000, -0.0053864700000000, -0.0014452800000000 ] - [ 0.0025945300000000, -0.0000413200000000, -0.0000569300000000 ] - [ -0.0001517000000000, 0.0000608200000000, -0.0000932400000000 ] - [ 0.0006688600000000, 0.0000051700000000, -0.0000639600000000 ] - [ 0.0006156800000000, 0.0021723800000000, -0.0001764100000000 ] - [ 0.0007034900000000, -0.0020568400000000, 0.0003281600000000 ] - [ 0.0006175500000000, -0.0022393800000000, -0.0001776500000000 ] - [ 0.0007051000000000, 0.0017010500000000, 0.0002509700000000 ] - [ -0.0014169000000000, -0.0002394500000000, -0.0000523200000000 ] - [ -0.0004624000000000, -0.0001774700000000, 0.0002101400000000 ] - [ -0.0004515600000000, 0.0000062700000000, 0.0000314700000000 ] - [ -0.0002899100000000, 0.0000073200000000, 0.0001348700000000 ] - [ 0.0007689400000000, 0.0002114900000000, -0.0013991600000000 ] - [ 0.0007638500000000, -0.0001743600000000, 0.0012507000000000 ] - [ 0.0004724900000000, -0.0001766100000000, -0.0007303200000000 ] - [ 0.0004874200000000, 0.0001112400000000, 0.0005823900000000 ] - [ 0.0031595900000000, 0.0006488000000000, -0.0042124200000000 ] - [ 0.0029517500000000, -0.0003710100000000, 0.0037223200000000 ] - [ 0.0000378800000000, -0.0000547500000000, -0.0002198300000000 ] - [ 0.0000893700000000, 0.0000779700000000, 0.0002136800000000 ] - [ -0.0026642200000000, 0.0002203600000000, -0.0002058600000000 ] - [ 0.0008859000000000, 0.0000295600000000, -0.0000043400000000 ] - [ -0.0015944900000000, 0.0000684400000000, -0.0000717600000000 ] - [ 0.0007207200000000, -0.0000348000000000, -0.0000385800000000 ] - [ 0.0073921200000000, -0.0006191600000000, -0.0094146400000000 ] - [ 0.0075387100000000, 0.0019409100000000, 0.0091681800000000 ] - [ 0.0001598600000000, 0.0001710100000000, -0.0004145300000000 ] - [ 0.0001459700000000, -0.0001278400000000, 0.0004227300000000 ] - [ -0.0067112900000000, 0.0002820100000000, 0.0010101200000000 ] - [ 0.0016132400000000, 0.0002152600000000, -0.0000427000000000 ] - [ -0.0036744600000000, 0.0010436100000000, -0.0001450800000000 ] - [ 0.0012350100000000, -0.0001724300000000, 0.0001895100000000 ]- atom: 49 displacement: [ -0.0099999996053357, 0.0000000000000000, -0.0000028094991126 ] forces: - [ 0.0001765900000000, -0.0014799500000000, -0.0025284400000000 ] - [ 0.0013450500000000, 0.0007637300000000, 0.0007132600000000 ] - [ 0.0003105800000000, 0.0005028800000000, -0.0006714100000000 ] - [ 0.0005404100000000, -0.0002839100000000, -0.0001410600000000 ] - [ 0.0003247200000000, -0.0001118500000000, -0.0001759400000000 ] - [ -0.0020319300000000, 0.0014777000000000, 0.0025901400000000 ] - [ -0.0002099000000000, 0.0001466400000000, 0.0003109400000000 ] - [ -0.0005674900000000, -0.0001349000000000, 0.0005477500000000 ] - [ -0.0007159800000000, -0.0011277700000000, 0.0023924500000000 ] - [ 0.0016054900000000, 0.0011148400000000, -0.0005608300000000 ] - [ -0.0003833200000000, 0.0004059800000000, 0.0005416300000000 ] - [ -0.0001354400000000, -0.0003365300000000, 0.0002598100000000 ] - [ -0.0039605700000000, -0.0007208900000000, 0.0006763700000000 ] - [ 0.0014978700000000, -0.0005716200000000, 0.0001111000000000 ] - [ -0.0005652200000000, -0.0004110600000000, -0.0002714100000000 ] - [ 0.0006887500000000, 0.0000329100000000, -0.0003176000000000 ] - [ -0.0040339300000000, -0.0015025100000000, -0.0021103700000000 ] - [ 0.0023402200000000, -0.0006658000000000, -0.0012867000000000 ] - [ -0.0001515700000000, -0.0002691100000000, -0.0002650100000000 ] - [ 0.0004718500000000, 0.0001094200000000, -0.0004412800000000 ] - [ -0.0027813200000000, -0.0027158800000000, -0.0017952300000000 ] - [ 0.0010906600000000, 0.0006646900000000, 0.0009772100000000 ] - [ -0.0004386300000000, 0.0006206800000000, 0.0001907000000000 ] - [ 0.0001518700000000, -0.0001363900000000, 0.0005373000000000 ] - [ -0.0010281100000000, 0.0009815200000000, -0.0029899200000000 ] - [ 0.0014702700000000, -0.0003252000000000, 0.0014571900000000 ] - [ -0.0004071500000000, -0.0000435000000000, 0.0002325600000000 ] - [ 0.0000160000000000, -0.0000009100000000, 0.0004625300000000 ] - [ 0.0008362900000000, 0.0003191500000000, -0.0008996600000000 ] - [ -0.0008390600000000, -0.0012016300000000, 0.0007955800000000 ] - [ 0.0004933100000000, -0.0001617800000000, -0.0006032000000000 ] - [ 0.0001607600000000, 0.0006101100000000, 0.0001634700000000 ] - [ -0.0003077600000000, 0.0003953300000000, 0.0009076400000000 ] - [ -0.0003950000000000, 0.0004946500000000, -0.0001653100000000 ] - [ -0.0002991900000000, 0.0003088800000000, 0.0008019900000000 ] - [ -0.0007461900000000, 0.0002226000000000, -0.0000496700000000 ] - [ 0.0009594900000000, 0.0003245300000000, -0.0023485000000000 ] - [ 0.0004964900000000, 0.0003334400000000, 0.0018703400000000 ] - [ 0.0002707400000000, 0.0003296800000000, -0.0007725800000000 ] - [ 0.0001737300000000, 0.0002928400000000, -0.0001885100000000 ] - [ -0.0036973000000000, -0.0015073300000000, 0.0002631900000000 ] - [ 0.0011954100000000, -0.0004978800000000, -0.0007877200000000 ] - [ -0.0011950800000000, -0.0008636000000000, 0.0000227800000000 ] - [ 0.0008024200000000, -0.0001527600000000, -0.0006650800000000 ] - [ 0.0035119100000000, 0.0005953600000000, 0.0012885900000000 ] - [ -0.0108526200000000, 0.0020856800000000, -0.0003129700000000 ] - [ -0.0000568600000000, -0.0004244500000000, 0.0004833600000000 ] - [ -0.0001765300000000, -0.0001171400000000, 0.0004402600000000 ] - [ 0.0326337700000000, 0.0050743100000000, 0.0010578200000000 ] - [ -0.0019386400000000, 0.0000460100000000, -0.0000909400000000 ] - [ 0.0008018400000000, -0.0000555200000000, -0.0000556000000000 ] - [ -0.0000182800000000, 0.0000012000000000, -0.0000835000000000 ] - [ -0.0012723800000000, -0.0021511600000000, 0.0003243700000000 ] - [ -0.0013560100000000, 0.0020732400000000, -0.0001800000000000 ] - [ -0.0012706500000000, 0.0022328600000000, 0.0003255000000000 ] - [ -0.0013545900000000, -0.0017080300000000, -0.0001035600000000 ] - [ 0.0007684000000000, 0.0002339200000000, 0.0001891700000000 ] - [ -0.0001877300000000, 0.0001708200000000, -0.0000519000000000 ] - [ -0.0002000100000000, -0.0000118000000000, 0.0001144500000000 ] - [ -0.0003604400000000, -0.0000136700000000, 0.0000140100000000 ] - [ -0.0001197800000000, -0.0002208700000000, 0.0012520500000000 ] - [ -0.0001125000000000, 0.0001656900000000, -0.0013981700000000 ] - [ 0.0001757200000000, 0.0001709100000000, 0.0005828500000000 ] - [ 0.0001622300000000, -0.0001176700000000, -0.0007308000000000 ] - [ -0.0031465200000000, -0.0006418100000000, 0.0041703200000000 ] - [ -0.0029704000000000, 0.0003766800000000, -0.0037527800000000 ] - [ -0.0000406200000000, 0.0000549900000000, 0.0002191400000000 ] - [ -0.0000881200000000, -0.0000771200000000, -0.0002139100000000 ] - [ 0.0026649500000000, -0.0002018400000000, 0.0001873300000000 ] - [ -0.0008866000000000, -0.0000333600000000, 0.0000068100000000 ] - [ 0.0015972500000000, -0.0000778300000000, 0.0000639300000000 ] - [ -0.0007204200000000, 0.0000370000000000, 0.0000408900000000 ] - [ -0.0074340900000000, 0.0006311100000000, 0.0094717900000000 ] - [ -0.0075196900000000, -0.0019239700000000, -0.0090710500000000 ] - [ -0.0001574400000000, -0.0001703500000000, 0.0004141400000000 ] - [ -0.0001502900000000, 0.0001273700000000, -0.0004234500000000 ] - [ 0.0067075500000000, -0.0002476400000000, -0.0009704500000000 ] - [ -0.0016158400000000, -0.0002259300000000, 0.0000354100000000 ] - [ 0.0036890400000000, -0.0010665200000000, 0.0001619100000000 ] - [ -0.0012344200000000, 0.0001801200000000, -0.0001954900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014713000000000, 0.0008690500000000, -0.0014872400000000 ] - [ -0.0004697900000000, 0.0004637200000000, -0.0006296400000000 ] - [ -0.0001581500000000, -0.0010306100000000, -0.0000898600000000 ] - [ 0.0004131500000000, -0.0006199500000000, -0.0004657200000000 ] - [ -0.0002019200000000, 0.0007100400000000, 0.0004372100000000 ] - [ -0.0015816500000000, 0.0021912000000000, -0.0022627500000000 ] - [ -0.0002739500000000, -0.0005886700000000, 0.0004220500000000 ] - [ 0.0000198200000000, -0.0014515900000000, 0.0010255000000000 ] - [ 0.0018159100000000, 0.0040252600000000, 0.0019513800000000 ] - [ -0.0005629500000000, 0.0011478100000000, 0.0003583300000000 ] - [ -0.0008280400000000, -0.0016189400000000, 0.0000211200000000 ] - [ -0.0003178800000000, -0.0008625100000000, 0.0003309200000000 ] - [ 0.0023948800000000, 0.0054533100000000, -0.0031770100000000 ] - [ 0.0004895300000000, 0.0002465900000000, -0.0004082300000000 ] - [ 0.0011417000000000, -0.0024392500000000, -0.0010739200000000 ] - [ 0.0002676800000000, -0.0004939800000000, -0.0003237300000000 ] - [ 0.0006423100000000, 0.0064379700000000, 0.0018324100000000 ] - [ 0.0005922900000000, 0.0005344300000000, -0.0005408700000000 ] - [ 0.0008259100000000, -0.0015241700000000, 0.0000736600000000 ] - [ 0.0001273600000000, -0.0005481000000000, -0.0003437700000000 ] - [ 0.0017667400000000, 0.0007703600000000, -0.0020313900000000 ] - [ -0.0005707400000000, 0.0004473500000000, 0.0003326700000000 ] - [ -0.0009674600000000, -0.0018626300000000, 0.0007620000000000 ] - [ -0.0000402800000000, -0.0004728300000000, 0.0003228600000000 ] - [ -0.0017656200000000, 0.0030117200000000, 0.0014277300000000 ] - [ 0.0002089700000000, 0.0010705700000000, 0.0002655800000000 ] - [ 0.0001325600000000, -0.0010957100000000, 0.0002464100000000 ] - [ -0.0001489200000000, -0.0007117100000000, 0.0004268000000000 ] - [ -0.0002916600000000, 0.0000234100000000, -0.0003188300000000 ] - [ 0.0015585600000000, -0.0004123200000000, 0.0012212900000000 ] - [ 0.0005140600000000, -0.0003133600000000, -0.0003723500000000 ] - [ -0.0006722600000000, -0.0013223800000000, -0.0016755800000000 ] - [ -0.0001453900000000, 0.0000255500000000, -0.0000794300000000 ] - [ -0.0002529500000000, -0.0003564100000000, 0.0018627000000000 ] - [ -0.0002128100000000, 0.0001975400000000, 0.0010156700000000 ] - [ -0.0001705600000000, -0.0001868100000000, -0.0006980500000000 ] - [ -0.0000166500000000, 0.0015598200000000, -0.0005028300000000 ] - [ -0.0001171400000000, 0.0020010900000000, -0.0007279500000000 ] - [ 0.0001781200000000, -0.0004682200000000, -0.0004192900000000 ] - [ 0.0002265400000000, -0.0004624300000000, -0.0004241200000000 ] - [ 0.0016141300000000, 0.0060901400000000, -0.0014813900000000 ] - [ 0.0004605400000000, -0.0001769900000000, -0.0004907500000000 ] - [ 0.0008832000000000, -0.0034951100000000, 0.0001573800000000 ] - [ 0.0000034700000000, -0.0005701500000000, -0.0004908100000000 ] - [ -0.0012832700000000, 0.0016388700000000, 0.0002841600000000 ] - [ -0.0023236000000000, 0.0034873900000000, 0.0000055800000000 ] - [ -0.0000374100000000, -0.0011219500000000, 0.0005593100000000 ] - [ -0.0003972200000000, -0.0015299100000000, 0.0006705900000000 ] - [ -0.0049641500000000, -0.0331329100000000, -0.0009228200000000 ] - [ 0.0002830900000000, -0.0008689400000000, -0.0000961500000000 ] - [ 0.0003841400000000, 0.0022177500000000, -0.0000409200000000 ] - [ 0.0003278800000000, 0.0006684500000000, -0.0000542400000000 ] - [ 0.0019184200000000, 0.0015518700000000, 0.0002047400000000 ] - [ -0.0020378000000000, 0.0008337000000000, 0.0001898300000000 ] - [ -0.0024790600000000, 0.0015502600000000, -0.0000769900000000 ] - [ 0.0017351600000000, 0.0008374300000000, -0.0000869300000000 ] - [ -0.0005624400000000, -0.0014378800000000, 0.0007344000000000 ] - [ -0.0005002400000000, -0.0017083500000000, -0.0005214300000000 ] - [ -0.0003167500000000, 0.0008440500000000, -0.0000514100000000 ] - [ -0.0003146600000000, 0.0010563400000000, 0.0002521500000000 ] - [ 0.0001099900000000, -0.0000832000000000, 0.0002902000000000 ] - [ 0.0004953500000000, -0.0001152400000000, -0.0000421000000000 ] - [ 0.0004999800000000, 0.0005878500000000, -0.0002448100000000 ] - [ 0.0002111200000000, 0.0006156900000000, -0.0001843600000000 ] - [ 0.0007219100000000, -0.0027926100000000, -0.0005177000000000 ] - [ -0.0003456000000000, -0.0021165400000000, -0.0004712100000000 ] - [ -0.0001230700000000, 0.0011756600000000, 0.0000478400000000 ] - [ 0.0000753300000000, 0.0011217300000000, 0.0000430800000000 ] - [ 0.0001083500000000, 0.0035806100000000, -0.0045745300000000 ] - [ -0.0000549400000000, -0.0000430200000000, 0.0002098600000000 ] - [ -0.0001225800000000, 0.0027112900000000, 0.0022626100000000 ] - [ 0.0000270200000000, 0.0002694300000000, -0.0002081400000000 ] - [ -0.0005314300000000, -0.0052046700000000, 0.0020450900000000 ] - [ 0.0022825800000000, -0.0083564000000000, 0.0010039500000000 ] - [ 0.0001854100000000, 0.0024793700000000, -0.0002020700000000 ] - [ -0.0002754400000000, 0.0027868600000000, -0.0000783600000000 ] - [ 0.0001725100000000, 0.0071514400000000, 0.0107044600000000 ] - [ -0.0000592300000000, -0.0001453700000000, -0.0002659500000000 ] - [ -0.0008449900000000, 0.0066530500000000, -0.0051698100000000 ] - [ 0.0000536800000000, 0.0006458100000000, 0.0003238800000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008182100000000, -0.0007480800000000, 0.0006925100000000 ] - [ 0.0011190000000000, -0.0003518100000000, -0.0001615400000000 ] - [ 0.0008064200000000, 0.0011373400000000, -0.0007062500000000 ] - [ 0.0002309700000000, 0.0007252300000000, -0.0003285100000000 ] - [ -0.0004444700000000, -0.0006027400000000, 0.0003584100000000 ] - [ 0.0009370300000000, -0.0021085400000000, 0.0030573200000000 ] - [ -0.0003738600000000, 0.0006983300000000, 0.0003717100000000 ] - [ -0.0006666300000000, 0.0015594200000000, -0.0002259900000000 ] - [ -0.0024249700000000, -0.0041809200000000, -0.0011267200000000 ] - [ -0.0000875100000000, -0.0012639200000000, 0.0004356000000000 ] - [ 0.0001775300000000, 0.0015076700000000, 0.0007700200000000 ] - [ -0.0003260100000000, 0.0007540000000000, 0.0004621400000000 ] - [ -0.0016095700000000, -0.0052944400000000, 0.0021174000000000 ] - [ 0.0001556300000000, -0.0003514500000000, -0.0003878400000000 ] - [ -0.0004959700000000, 0.0023313800000000, 0.0002852900000000 ] - [ 0.0003794500000000, 0.0003827400000000, -0.0004705200000000 ] - [ -0.0001308400000000, -0.0063141500000000, -0.0023749200000000 ] - [ -0.0002139900000000, -0.0005171600000000, -0.0001646800000000 ] - [ -0.0004472800000000, 0.0015400300000000, -0.0007862700000000 ] - [ 0.0002580800000000, 0.0005584800000000, -0.0003658200000000 ] - [ -0.0021416900000000, -0.0008104900000000, 0.0027231700000000 ] - [ 0.0001873300000000, -0.0004369400000000, 0.0003781400000000 ] - [ 0.0005788000000000, 0.0018777400000000, -0.0000458900000000 ] - [ -0.0003424900000000, 0.0004863200000000, 0.0003878100000000 ] - [ 0.0013729000000000, -0.0030435300000000, -0.0007031300000000 ] - [ -0.0005903500000000, -0.0010859300000000, 0.0004450000000000 ] - [ -0.0005129100000000, 0.0010790400000000, 0.0004609800000000 ] - [ -0.0002359200000000, 0.0006976700000000, 0.0002829300000000 ] - [ 0.0006774800000000, -0.0000328300000000, -0.0003909800000000 ] - [ -0.0011661700000000, 0.0004069800000000, -0.0019206200000000 ] - [ -0.0001288500000000, 0.0002988600000000, -0.0003370600000000 ] - [ 0.0010601500000000, 0.0013089900000000, 0.0009696200000000 ] - [ -0.0002333100000000, 0.0005785000000000, 0.0010503700000000 ] - [ -0.0001272300000000, 0.0009618600000000, -0.0008922800000000 ] - [ -0.0001664300000000, 0.0004018200000000, -0.0000442000000000 ] - [ -0.0002063100000000, 0.0007847200000000, 0.0016692000000000 ] - [ 0.0003918400000000, -0.0009569000000000, -0.0004650400000000 ] - [ 0.0004973100000000, -0.0013994600000000, -0.0002452300000000 ] - [ 0.0002013400000000, 0.0010691900000000, -0.0005550500000000 ] - [ 0.0001501600000000, 0.0010632000000000, -0.0005475100000000 ] - [ -0.0014275000000000, -0.0073100200000000, 0.0004249500000000 ] - [ -0.0000838900000000, -0.0004281000000000, -0.0004791000000000 ] - [ -0.0004996300000000, 0.0028647900000000, -0.0011151900000000 ] - [ 0.0003737200000000, -0.0000300200000000, -0.0004798100000000 ] - [ 0.0009139300000000, -0.0022354300000000, 0.0006866800000000 ] - [ 0.0019186900000000, -0.0041059300000000, 0.0009735000000000 ] - [ -0.0003431700000000, 0.0005187400000000, 0.0004123500000000 ] - [ 0.0000225000000000, 0.0009256500000000, 0.0002976600000000 ] - [ 0.0054970100000000, 0.0336493200000000, 0.0009869900000000 ] - [ 0.0003707500000000, 0.0008728600000000, -0.0000492400000000 ] - [ 0.0002691600000000, -0.0022160200000000, -0.0001054400000000 ] - [ 0.0003243800000000, -0.0006646000000000, -0.0000924400000000 ] - [ -0.0025543000000000, -0.0015462300000000, -0.0000575300000000 ] - [ 0.0013716200000000, -0.0008343800000000, -0.0000416600000000 ] - [ 0.0018440500000000, -0.0015485200000000, 0.0002248800000000 ] - [ -0.0023957000000000, -0.0008317100000000, 0.0002343700000000 ] - [ -0.0000880700000000, 0.0014288300000000, -0.0005952600000000 ] - [ -0.0001521500000000, 0.0016995100000000, 0.0006718800000000 ] - [ -0.0003355700000000, -0.0008473100000000, 0.0002001300000000 ] - [ -0.0003359700000000, -0.0010605200000000, -0.0001076200000000 ] - [ 0.0005430600000000, 0.0000823500000000, -0.0004382600000000 ] - [ 0.0001557700000000, 0.0001150400000000, -0.0001048600000000 ] - [ 0.0001514600000000, -0.0005956000000000, 0.0000983300000000 ] - [ 0.0004392900000000, -0.0006243000000000, 0.0000364900000000 ] - [ -0.0007371200000000, 0.0027890400000000, 0.0005292000000000 ] - [ 0.0003573100000000, 0.0021116600000000, 0.0004806100000000 ] - [ 0.0001249700000000, -0.0011750500000000, -0.0000498400000000 ] - [ -0.0000781900000000, -0.0011201900000000, -0.0000440500000000 ] - [ -0.0001108900000000, -0.0036031900000000, 0.0046242500000000 ] - [ 0.0000554100000000, 0.0000459500000000, -0.0002106600000000 ] - [ 0.0001255000000000, -0.0026987300000000, -0.0022360300000000 ] - [ -0.0000270400000000, -0.0002736700000000, 0.0002072700000000 ] - [ 0.0005605100000000, 0.0051900300000000, -0.0020761400000000 ] - [ -0.0023161900000000, 0.0083492500000000, -0.0010265500000000 ] - [ -0.0001921200000000, -0.0024777300000000, 0.0002050300000000 ] - [ 0.0002822300000000, -0.0027850800000000, 0.0000812200000000 ] - [ -0.0001814000000000, -0.0071923500000000, -0.0107960700000000 ] - [ 0.0000589000000000, 0.0001506700000000, 0.0002662100000000 ] - [ 0.0008631200000000, -0.0066454300000000, 0.0051154300000000 ] - [ -0.0000548600000000, -0.0006537800000000, -0.0003232600000000 ]- atom: 49 displacement: [ -0.0056856010106330, 0.0000000000000000, 0.0082264172729013 ] forces: - [ 0.0016914800000000, -0.0018277800000000, -0.0021683700000000 ] - [ -0.0002907400000000, 0.0000583500000000, -0.0003527900000000 ] - [ 0.0006634100000000, 0.0008264100000000, -0.0005378000000000 ] - [ 0.0001746000000000, -0.0000100500000000, -0.0004613600000000 ] - [ 0.0004060400000000, 0.0001028300000000, -0.0005648300000000 ] - [ -0.0028523400000000, -0.0016491200000000, -0.0008720100000000 ] - [ -0.0001096100000000, 0.0000201500000000, 0.0002327200000000 ] - [ -0.0006104400000000, 0.0003064700000000, 0.0004369200000000 ] - [ -0.0024195100000000, 0.0001239500000000, 0.0025413500000000 ] - [ 0.0017416800000000, 0.0008788900000000, 0.0000778300000000 ] - [ -0.0005210600000000, -0.0001646000000000, 0.0006365500000000 ] - [ -0.0001419300000000, -0.0003314900000000, 0.0003137100000000 ] - [ -0.0036977500000000, -0.0019546300000000, 0.0044092000000000 ] - [ 0.0008284700000000, -0.0003657300000000, -0.0001766200000000 ] - [ -0.0001398100000000, -0.0011065800000000, -0.0000569000000000 ] - [ 0.0004297200000000, 0.0000522000000000, -0.0004489400000000 ] - [ -0.0012403700000000, 0.0014643500000000, 0.0031693900000000 ] - [ 0.0018089500000000, -0.0004709300000000, -0.0009407800000000 ] - [ -0.0001310900000000, 0.0001931300000000, -0.0001367300000000 ] - [ 0.0004432300000000, 0.0000916000000000, -0.0004699200000000 ] - [ -0.0003768000000000, -0.0037086300000000, -0.0006102900000000 ] - [ -0.0000232500000000, 0.0002848900000000, 0.0006445900000000 ] - [ 0.0000461500000000, 0.0012908800000000, 0.0003688900000000 ] - [ -0.0002300400000000, -0.0001468200000000, 0.0003780100000000 ] - [ 0.0028760400000000, 0.0010123000000000, -0.0032900400000000 ] - [ -0.0003389400000000, -0.0000710500000000, 0.0002779100000000 ] - [ -0.0001451800000000, -0.0001960700000000, 0.0003529200000000 ] - [ -0.0002282100000000, -0.0000077600000000, 0.0002981900000000 ] - [ 0.0011385500000000, 0.0002464800000000, -0.0009739400000000 ] - [ -0.0015058500000000, 0.0006044000000000, -0.0003946300000000 ] - [ 0.0007958000000000, -0.0000568300000000, -0.0006618500000000 ] - [ -0.0003110700000000, -0.0005526300000000, -0.0000380800000000 ] - [ -0.0002582400000000, -0.0000428000000000, -0.0000361600000000 ] - [ -0.0001311100000000, 0.0009185900000000, -0.0009771700000000 ] - [ -0.0003180000000000, 0.0006268600000000, -0.0000638300000000 ] - [ -0.0001999100000000, -0.0005431500000000, -0.0009263900000000 ] - [ 0.0022165700000000, 0.0002459500000000, -0.0033241200000000 ] - [ -0.0008234800000000, 0.0004963600000000, -0.0009000800000000 ] - [ 0.0004816300000000, 0.0003338200000000, -0.0009256700000000 ] - [ 0.0000198100000000, 0.0002932800000000, -0.0004826900000000 ] - [ -0.0022172000000000, -0.0006639800000000, 0.0032098800000000 ] - [ 0.0007554400000000, -0.0003093300000000, -0.0005218000000000 ] - [ -0.0009742000000000, -0.0001381100000000, 0.0012038800000000 ] - [ 0.0005421400000000, -0.0002768400000000, -0.0005294500000000 ] - [ 0.0011729800000000, 0.0000765700000000, 0.0025910800000000 ] - [ -0.0067682700000000, 0.0010189500000000, 0.0029522800000000 ] - [ -0.0001418500000000, -0.0003844200000000, 0.0006660000000000 ] - [ -0.0002553600000000, -0.0002242100000000, 0.0007608300000000 ] - [ 0.0175389100000000, 0.0020014100000000, -0.0179328000000000 ] - [ -0.0009481800000000, 0.0000079300000000, -0.0002301700000000 ] - [ 0.0005812800000000, -0.0000054900000000, -0.0005129800000000 ] - [ 0.0001382800000000, 0.0000168600000000, -0.0000808200000000 ] - [ -0.0010719200000000, -0.0011021100000000, -0.0010111300000000 ] - [ -0.0007631900000000, 0.0013079800000000, -0.0007039600000000 ] - [ -0.0010705600000000, 0.0011666200000000, -0.0010088200000000 ] - [ -0.0006985600000000, -0.0010615100000000, -0.0006606100000000 ] - [ 0.0002029800000000, 0.0006835300000000, 0.0027290200000000 ] - [ -0.0001464600000000, -0.0003920600000000, 0.0024856700000000 ] - [ -0.0002876300000000, -0.0001105700000000, 0.0002547000000000 ] - [ -0.0002963200000000, 0.0001398900000000, 0.0003567600000000 ] - [ -0.0010192700000000, -0.0004296400000000, 0.0018443000000000 ] - [ 0.0011651300000000, 0.0000694800000000, 0.0002505700000000 ] - [ -0.0003002100000000, 0.0002398200000000, 0.0008197300000000 ] - [ 0.0007725900000000, 0.0000221000000000, 0.0001073500000000 ] - [ -0.0051471600000000, -0.0007430400000000, 0.0034960100000000 ] - [ 0.0011747700000000, -0.0001562200000000, -0.0015043900000000 ] - [ -0.0003384300000000, 0.0000779800000000, 0.0001472200000000 ] - [ 0.0002372600000000, 0.0000252600000000, -0.0001228400000000 ] - [ 0.0013538600000000, -0.0039660100000000, 0.0009076500000000 ] - [ -0.0004565300000000, -0.0001573800000000, 0.0004163300000000 ] - [ 0.0007060700000000, 0.0019138100000000, 0.0001298100000000 ] - [ -0.0003309900000000, 0.0001374000000000, 0.0002912800000000 ] - [ -0.0111583300000000, 0.0018606900000000, 0.0058906700000000 ] - [ 0.0037184100000000, -0.0004744000000000, -0.0027895000000000 ] - [ -0.0005224100000000, -0.0002251900000000, 0.0001339000000000 ] - [ 0.0003898000000000, 0.0000510600000000, -0.0001895100000000 ] - [ 0.0045597400000000, 0.0081190700000000, 0.0007558400000000 ] - [ -0.0009653400000000, -0.0003210300000000, 0.0006985200000000 ] - [ 0.0030385700000000, -0.0053453700000000, 0.0008832900000000 ] - [ -0.0008872200000000, 0.0002850300000000, 0.0004700300000000 ]- atom: 49 displacement: [ 0.0056856010106330, 0.0000000000000000, -0.0082264172729013 ] forces: - [ -0.0010335000000000, 0.0019169700000000, 0.0013710000000000 ] - [ 0.0009470500000000, 0.0000514700000000, -0.0004402500000000 ] - [ -0.0000149800000000, -0.0007130600000000, -0.0002542200000000 ] - [ 0.0004746900000000, 0.0001165900000000, -0.0003319200000000 ] - [ -0.0010611300000000, 0.0000118200000000, 0.0013545600000000 ] - [ 0.0022221000000000, 0.0017580100000000, 0.0016450300000000 ] - [ -0.0005401100000000, 0.0000868400000000, 0.0005610300000000 ] - [ -0.0000370400000000, -0.0001976300000000, 0.0003546800000000 ] - [ 0.0017847400000000, -0.0002351300000000, -0.0017383800000000 ] - [ -0.0023787800000000, -0.0009841500000000, 0.0007236100000000 ] - [ -0.0001257500000000, 0.0000580700000000, 0.0001578000000000 ] - [ -0.0005055600000000, 0.0002209900000000, 0.0004792400000000 ] - [ 0.0044694500000000, 0.0021555800000000, -0.0054457800000000 ] - [ -0.0001832700000000, 0.0002571500000000, -0.0006183600000000 ] - [ 0.0007948900000000, 0.0010019400000000, -0.0007432600000000 ] - [ 0.0002172000000000, -0.0001580600000000, -0.0003451300000000 ] - [ 0.0016603200000000, -0.0014384300000000, -0.0038695700000000 ] - [ -0.0014186500000000, 0.0004782100000000, 0.0002404900000000 ] - [ 0.0005199900000000, -0.0001867600000000, -0.0005699700000000 ] - [ -0.0000533900000000, -0.0000814800000000, -0.0002393000000000 ] - [ 0.0000572700000000, 0.0036776000000000, 0.0012396300000000 ] - [ -0.0003721500000000, -0.0002756200000000, 0.0000648200000000 ] - [ -0.0004338900000000, -0.0012804600000000, 0.0003378300000000 ] - [ -0.0001623300000000, 0.0001542000000000, 0.0003309800000000 ] - [ -0.0032927900000000, -0.0010249900000000, 0.0040465300000000 ] - [ -0.0000409000000000, 0.0000639900000000, 0.0004304500000000 ] - [ -0.0002441900000000, 0.0001862300000000, 0.0003561300000000 ] - [ -0.0001596400000000, -0.0000018000000000, 0.0004109000000000 ] - [ -0.0007526500000000, -0.0002599100000000, 0.0002623000000000 ] - [ 0.0018992700000000, -0.0006103400000000, -0.0003207900000000 ] - [ -0.0004061800000000, 0.0000531600000000, -0.0000473600000000 ] - [ 0.0007014500000000, 0.0005423900000000, -0.0006775200000000 ] - [ -0.0001260700000000, 0.0006427500000000, 0.0010138500000000 ] - [ -0.0002464000000000, -0.0003184300000000, 0.0019467000000000 ] - [ -0.0000671000000000, -0.0000214000000000, 0.0010412300000000 ] - [ -0.0001743900000000, 0.0011490500000000, 0.0019022000000000 ] - [ -0.0018303200000000, 0.0003537300000000, 0.0023532100000000 ] - [ 0.0012034400000000, 0.0001040100000000, -0.0000686600000000 ] - [ -0.0000992200000000, 0.0002671300000000, -0.0000514600000000 ] - [ 0.0003600700000000, 0.0003071800000000, -0.0004922800000000 ] - [ 0.0026122200000000, 0.0000872900000000, -0.0041967800000000 ] - [ -0.0003745700000000, -0.0002888600000000, -0.0004559100000000 ] - [ 0.0013543600000000, -0.0004561100000000, -0.0021822300000000 ] - [ -0.0001620300000000, -0.0003254000000000, -0.0004480900000000 ] - [ -0.0015492000000000, -0.0006785500000000, -0.0016361500000000 ] - [ 0.0060607700000000, -0.0015321600000000, -0.0019594400000000 ] - [ -0.0002377200000000, -0.0002164500000000, 0.0003085300000000 ] - [ -0.0001266500000000, -0.0003784100000000, 0.0002168900000000 ] - [ -0.0167326800000000, -0.0023840200000000, 0.0181013000000000 ] - [ 0.0016008100000000, -0.0000036300000000, 0.0000847000000000 ] - [ 0.0000697100000000, 0.0000091900000000, 0.0003663900000000 ] - [ 0.0005126600000000, -0.0000120200000000, -0.0000650800000000 ] - [ 0.0004148400000000, 0.0011082000000000, 0.0011647000000000 ] - [ 0.0001156700000000, -0.0013039400000000, 0.0008453800000000 ] - [ 0.0004145400000000, -0.0011621100000000, 0.0011655000000000 ] - [ 0.0000540900000000, 0.0010651900000000, 0.0008013200000000 ] - [ -0.0008394100000000, -0.0006790600000000, -0.0025677300000000 ] - [ -0.0005169800000000, 0.0003920100000000, -0.0023506200000000 ] - [ -0.0003621700000000, 0.0001066600000000, -0.0001100000000000 ] - [ -0.0003554000000000, -0.0001443400000000, -0.0002106500000000 ] - [ 0.0016680500000000, 0.0004138500000000, -0.0019887000000000 ] - [ -0.0005154100000000, -0.0000738900000000, -0.0003999100000000 ] - [ 0.0009489500000000, -0.0002392000000000, -0.0009646000000000 ] - [ -0.0001223400000000, -0.0000284400000000, -0.0002544000000000 ] - [ 0.0052017200000000, 0.0007568500000000, -0.0035218200000000 ] - [ -0.0011602800000000, 0.0001551200000000, 0.0015132200000000 ] - [ 0.0003368000000000, -0.0000778900000000, -0.0001468000000000 ] - [ -0.0002362800000000, -0.0000238600000000, 0.0001227300000000 ] - [ -0.0013341100000000, 0.0039497500000000, -0.0009228100000000 ] - [ 0.0004527100000000, 0.0001552200000000, -0.0004173600000000 ] - [ -0.0006958700000000, -0.0019117300000000, -0.0001380600000000 ] - [ 0.0003292100000000, -0.0001361700000000, -0.0002916200000000 ] - [ 0.0110509100000000, -0.0018339700000000, -0.0058948500000000 ] - [ -0.0037739700000000, 0.0004645500000000, 0.0027672000000000 ] - [ 0.0005220000000000, 0.0002242000000000, -0.0001373100000000 ] - [ -0.0003931400000000, -0.0000497600000000, 0.0001882800000000 ] - [ -0.0046066500000000, -0.0081509800000000, -0.0007218700000000 ] - [ 0.0009735300000000, 0.0003111900000000, -0.0006957200000000 ] - [ -0.0030440100000000, 0.0053443100000000, -0.0008693100000000 ] - [ 0.0008937800000000, -0.0002800600000000, -0.0004683000000000 ]- atom: 65 displacement: [ 0.0099999996053357, 0.0000000000000000, 0.0000028094991126 ] forces: - [ 0.0010706900000000, 0.0003244800000000, 0.0003751900000000 ] - [ 0.0000346200000000, -0.0002473400000000, -0.0011191900000000 ] - [ 0.0004955100000000, 0.0001585600000000, -0.0001594000000000 ] - [ 0.0002271100000000, 0.0000316700000000, -0.0005775300000000 ] - [ 0.0070336700000000, -0.0022549300000000, -0.0015314800000000 ] - [ -0.0023505300000000, -0.0009694400000000, -0.0000142700000000 ] - [ -0.0002805500000000, -0.0010823200000000, 0.0005461200000000 ] - [ -0.0007823300000000, 0.0005819700000000, 0.0002800800000000 ] - [ 0.0004197900000000, 0.0002158400000000, 0.0011742000000000 ] - [ -0.0006130000000000, -0.0003565800000000, -0.0003329000000000 ] - [ -0.0001510400000000, 0.0000515000000000, 0.0006355800000000 ] - [ -0.0004194200000000, -0.0000762700000000, 0.0002152400000000 ] - [ 0.0072548700000000, -0.0020146600000000, -0.0021972900000000 ] - [ -0.0017114000000000, -0.0010947500000000, -0.0008090200000000 ] - [ 0.0003640300000000, -0.0011958100000000, -0.0002485200000000 ] - [ -0.0001341900000000, 0.0004762400000000, -0.0005135600000000 ] - [ 0.0009721400000000, -0.0001557500000000, 0.0006755100000000 ] - [ -0.0001869800000000, 0.0002122300000000, -0.0012820100000000 ] - [ 0.0002657600000000, -0.0000415500000000, -0.0000674100000000 ] - [ 0.0001064500000000, 0.0000473100000000, -0.0006008400000000 ] - [ 0.0061501000000000, 0.0060195500000000, -0.0011304000000000 ] - [ -0.0021291400000000, 0.0004312100000000, -0.0000167400000000 ] - [ 0.0008423900000000, 0.0015805700000000, 0.0003881000000000 ] - [ -0.0009304000000000, -0.0005219300000000, 0.0002794300000000 ] - [ 0.0005933300000000, -0.0001684300000000, 0.0013828300000000 ] - [ -0.0005678300000000, 0.0001965500000000, -0.0005661600000000 ] - [ -0.0001181700000000, -0.0000548200000000, 0.0006408300000000 ] - [ -0.0002786900000000, 0.0000346800000000, 0.0001086600000000 ] - [ 0.0066767700000000, 0.0063067900000000, -0.0018972600000000 ] - [ -0.0017447200000000, 0.0004126200000000, -0.0007277800000000 ] - [ 0.0012336500000000, 0.0015712600000000, -0.0003199900000000 ] - [ -0.0005444100000000, -0.0005293300000000, -0.0004299900000000 ] - [ -0.0011409700000000, -0.0003586000000000, 0.0013870300000000 ] - [ -0.0005112100000000, 0.0017007000000000, -0.0009833400000000 ] - [ -0.0010865900000000, 0.0013359700000000, 0.0014163600000000 ] - [ -0.0004136800000000, -0.0006685400000000, -0.0005766900000000 ] - [ 0.0039417200000000, 0.0006583700000000, 0.0008937900000000 ] - [ -0.0005803800000000, 0.0002999000000000, 0.0000269100000000 ] - [ 0.0005215800000000, 0.0003330700000000, -0.0006608300000000 ] - [ -0.0000620400000000, 0.0003047200000000, -0.0003152200000000 ] - [ -0.0007666400000000, -0.0009560500000000, 0.0004141000000000 ] - [ -0.0001294200000000, 0.0011055300000000, -0.0019576600000000 ] - [ -0.0007091500000000, 0.0007341100000000, 0.0004419200000000 ] - [ -0.0000304500000000, -0.0012724800000000, -0.0015458900000000 ] - [ 0.0035466900000000, 0.0000567700000000, 0.0018871900000000 ] - [ -0.0009581900000000, -0.0003023100000000, 0.0009945800000000 ] - [ 0.0001423600000000, -0.0002688100000000, 0.0003141000000000 ] - [ -0.0004406700000000, -0.0002970300000000, 0.0006539000000000 ] - [ 0.0034689900000000, 0.0007291600000000, -0.0041636500000000 ] - [ 0.0032967500000000, -0.0003522800000000, 0.0034103800000000 ] - [ 0.0003655200000000, -0.0001214000000000, -0.0004569200000000 ] - [ 0.0004140100000000, 0.0000796900000000, 0.0002758500000000 ] - [ -0.0029883500000000, -0.0001146700000000, -0.0001406200000000 ] - [ 0.0005620200000000, 0.0000600000000000, 0.0001359700000000 ] - [ -0.0019220800000000, 0.0001319000000000, -0.0001795100000000 ] - [ 0.0003954500000000, -0.0000242700000000, 0.0001725300000000 ] - [ 0.0028377600000000, 0.0007297900000000, -0.0040555500000000 ] - [ 0.0026257800000000, -0.0003516700000000, 0.0035220400000000 ] - [ -0.0002867600000000, -0.0001264700000000, -0.0003096100000000 ] - [ -0.0002357700000000, 0.0000739300000000, 0.0004229600000000 ] - [ -0.0023409600000000, -0.0001020800000000, -0.0002735900000000 ] - [ 0.0012108600000000, 0.0000501200000000, -0.0000153800000000 ] - [ -0.0012697500000000, 0.0001151200000000, -0.0003212700000000 ] - [ 0.0010457400000000, -0.0000298000000000, 0.0000221800000000 ] - [ -0.0424783500000000, -0.0072724200000000, 0.0028952800000000 ] - [ 0.0019423100000000, 0.0000090300000000, -0.0000505300000000 ] - [ -0.0008412000000000, -0.0000173800000000, 0.0000958700000000 ] - [ 0.0006017900000000, -0.0000098800000000, -0.0000172800000000 ] - [ 0.0000941500000000, -0.0000155400000000, -0.0009734600000000 ] - [ 0.0002285700000000, -0.0000241000000000, 0.0009368700000000 ] - [ 0.0000937100000000, -0.0000147200000000, -0.0009737000000000 ] - [ 0.0002278200000000, -0.0000236800000000, 0.0009363100000000 ] - [ -0.0014342700000000, -0.0003075700000000, 0.0011415600000000 ] - [ -0.0014265700000000, -0.0003053600000000, 0.0011090800000000 ] - [ -0.0000812800000000, -0.0000513900000000, -0.0000419000000000 ] - [ -0.0000824000000000, -0.0000516600000000, -0.0000442900000000 ] - [ 0.0034468400000000, 0.0045667600000000, 0.0002870000000000 ] - [ 0.0034920700000000, -0.0060664500000000, 0.0009075800000000 ] - [ 0.0034922100000000, -0.0060494300000000, 0.0009181600000000 ] - [ 0.0034243400000000, 0.0045923000000000, 0.0002773500000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005995200000000, 0.0012492900000000, 0.0006910700000000 ] - [ 0.0004270600000000, 0.0006927400000000, -0.0005152900000000 ] - [ 0.0002091100000000, -0.0008801800000000, -0.0007522400000000 ] - [ 0.0001751500000000, -0.0006216200000000, -0.0003980000000000 ] - [ -0.0033183200000000, 0.0050403100000000, 0.0016617200000000 ] - [ -0.0019935900000000, 0.0011674100000000, -0.0001194300000000 ] - [ -0.0006983600000000, -0.0021337500000000, 0.0006136600000000 ] - [ 0.0002150500000000, -0.0009207100000000, 0.0005218500000000 ] - [ -0.0000490300000000, 0.0011308100000000, 0.0014830600000000 ] - [ -0.0002214700000000, 0.0005772900000000, 0.0002730000000000 ] - [ -0.0004369300000000, -0.0009903000000000, 0.0000380200000000 ] - [ -0.0004719200000000, -0.0007303700000000, 0.0003963400000000 ] - [ -0.0029016700000000, 0.0050712200000000, 0.0009299600000000 ] - [ -0.0013474000000000, 0.0010630800000000, -0.0009141500000000 ] - [ -0.0000460400000000, -0.0022507600000000, -0.0001805800000000 ] - [ 0.0008593800000000, -0.0010318800000000, -0.0002713900000000 ] - [ 0.0001263400000000, 0.0010351500000000, -0.0009912900000000 ] - [ -0.0000277000000000, 0.0009296200000000, -0.0005412400000000 ] - [ 0.0003271100000000, -0.0007895900000000, -0.0001771600000000 ] - [ 0.0003434200000000, -0.0006888200000000, -0.0003496300000000 ] - [ 0.0049552000000000, 0.0113633400000000, -0.0017756300000000 ] - [ 0.0009729800000000, 0.0002150500000000, 0.0006275000000000 ] - [ 0.0005498200000000, -0.0020053800000000, 0.0001625300000000 ] - [ -0.0007238600000000, -0.0005853900000000, 0.0002730400000000 ] - [ -0.0002549000000000, 0.0010183500000000, -0.0002857000000000 ] - [ -0.0004111500000000, 0.0009115000000000, 0.0001716400000000 ] - [ -0.0000580200000000, -0.0008016500000000, 0.0005332800000000 ] - [ -0.0000417000000000, -0.0007003900000000, 0.0003588400000000 ] - [ 0.0058452300000000, 0.0119854400000000, -0.0026226900000000 ] - [ 0.0013581300000000, 0.0002064300000000, -0.0000844500000000 ] - [ 0.0009235500000000, -0.0020115100000000, -0.0005447200000000 ] - [ -0.0003358100000000, -0.0005984600000000, -0.0004372700000000 ] - [ -0.0015800900000000, -0.0000865400000000, 0.0013984700000000 ] - [ 0.0010547800000000, -0.0004901100000000, 0.0016054900000000 ] - [ 0.0005725600000000, -0.0003918100000000, -0.0000828000000000 ] - [ -0.0011827500000000, -0.0007761500000000, -0.0007256800000000 ] - [ 0.0004935800000000, 0.0036524600000000, 0.0000525700000000 ] - [ 0.0002309100000000, 0.0011896800000000, -0.0005896700000000 ] - [ 0.0002228600000000, -0.0007283500000000, -0.0003145700000000 ] - [ 0.0001853800000000, -0.0003637200000000, -0.0004422100000000 ] - [ -0.0012017900000000, -0.0006900800000000, 0.0004266900000000 ] - [ 0.0014218100000000, -0.0010941500000000, 0.0006320200000000 ] - [ 0.0009528700000000, -0.0009880300000000, -0.0010568100000000 ] - [ -0.0008112600000000, -0.0013780300000000, -0.0016973300000000 ] - [ 0.0001032000000000, 0.0030380300000000, 0.0009877800000000 ] - [ -0.0001483900000000, 0.0005882300000000, 0.0003835900000000 ] - [ -0.0001565900000000, -0.0013294900000000, 0.0006571400000000 ] - [ -0.0001920700000000, -0.0009657600000000, 0.0005278600000000 ] - [ 0.0009787200000000, -0.0027859900000000, -0.0005439500000000 ] - [ -0.0000537400000000, -0.0021102300000000, -0.0005243700000000 ] - [ 0.0002700700000000, 0.0011764400000000, -0.0000160100000000 ] - [ 0.0004044900000000, 0.0011223900000000, 0.0000102200000000 ] - [ -0.0005401600000000, 0.0036049300000000, 0.0047653100000000 ] - [ -0.0003575100000000, -0.0000444600000000, 0.0002428800000000 ] - [ -0.0004005600000000, 0.0026984700000000, -0.0022915400000000 ] - [ -0.0002892900000000, 0.0002748800000000, -0.0000680300000000 ] - [ 0.0003121900000000, -0.0027972300000000, -0.0003875500000000 ] - [ -0.0006940400000000, -0.0021201800000000, -0.0003709000000000 ] - [ -0.0003799200000000, 0.0011725200000000, 0.0001292100000000 ] - [ -0.0002483700000000, 0.0011178000000000, 0.0001561500000000 ] - [ 0.0001146300000000, 0.0035762900000000, 0.0045659000000000 ] - [ 0.0002933000000000, -0.0000465200000000, 0.0000957600000000 ] - [ 0.0002562000000000, 0.0027102000000000, -0.0024601900000000 ] - [ 0.0003615900000000, 0.0002663200000000, -0.0002152000000000 ] - [ -0.0072802100000000, -0.0484073700000000, -0.0043848100000000 ] - [ 0.0000090400000000, -0.0012127600000000, -0.0000761200000000 ] - [ -0.0000183900000000, 0.0019765200000000, 0.0000098600000000 ] - [ -0.0000105200000000, 0.0008743700000000, 0.0000200200000000 ] - [ 0.0000149600000000, 0.0002180200000000, -0.0000436000000000 ] - [ 0.0000241600000000, 0.0000938200000000, -0.0000310400000000 ] - [ 0.0000149400000000, 0.0002140800000000, -0.0000439500000000 ] - [ 0.0000236700000000, 0.0000894500000000, -0.0000318200000000 ] - [ -0.0002947800000000, -0.0033978500000000, 0.0006955600000000 ] - [ -0.0002884400000000, -0.0033930000000000, 0.0006707800000000 ] - [ 0.0000053500000000, 0.0022004900000000, -0.0001061900000000 ] - [ 0.0000050100000000, 0.0022011900000000, -0.0001023400000000 ] - [ 0.0060834000000000, 0.0039998700000000, 0.0007649300000000 ] - [ -0.0044498800000000, 0.0038216100000000, -0.0003663100000000 ] - [ -0.0044775000000000, 0.0038051700000000, -0.0003546700000000 ] - [ 0.0060974900000000, 0.0039983000000000, 0.0007548400000000 ]- atom: 65 displacement: [ -0.0056856010106330, 0.0000000000000000, 0.0082264172729013 ] forces: - [ 0.0008295700000000, 0.0010535600000000, -0.0023817100000000 ] - [ -0.0001241800000000, -0.0005487300000000, -0.0014987700000000 ] - [ 0.0003138500000000, -0.0003497500000000, -0.0007133600000000 ] - [ 0.0002697600000000, 0.0002330100000000, -0.0004429500000000 ] - [ -0.0050293900000000, 0.0014938500000000, 0.0042868900000000 ] - [ 0.0007284800000000, 0.0004765900000000, 0.0010105900000000 ] - [ -0.0002285500000000, 0.0009250500000000, 0.0005173100000000 ] - [ -0.0001336000000000, -0.0001957600000000, 0.0005959500000000 ] - [ 0.0001771800000000, 0.0009542700000000, -0.0016000100000000 ] - [ -0.0007647500000000, -0.0006563200000000, -0.0007075400000000 ] - [ -0.0003336500000000, -0.0004595700000000, 0.0000810400000000 ] - [ -0.0003747500000000, 0.0001247300000000, 0.0003508100000000 ] - [ -0.0046488900000000, 0.0016000700000000, 0.0035376500000000 ] - [ 0.0013804800000000, 0.0003660800000000, 0.0002129400000000 ] - [ 0.0004162900000000, 0.0008125500000000, -0.0002754200000000 ] - [ 0.0005145300000000, -0.0003030100000000, -0.0001989600000000 ] - [ 0.0013255100000000, -0.0005238700000000, -0.0024752100000000 ] - [ -0.0008029700000000, 0.0005725600000000, -0.0013414800000000 ] - [ 0.0003063900000000, 0.0001238300000000, -0.0006285600000000 ] - [ 0.0000664500000000, -0.0000610900000000, -0.0003236500000000 ] - [ -0.0047358400000000, -0.0049813900000000, 0.0036777500000000 ] - [ 0.0010780800000000, -0.0002971500000000, 0.0007413200000000 ] - [ -0.0007672400000000, -0.0012050500000000, 0.0008263600000000 ] - [ 0.0001920500000000, 0.0002794300000000, 0.0004633300000000 ] - [ 0.0009475200000000, -0.0005311500000000, -0.0017548900000000 ] - [ -0.0011915000000000, 0.0005570500000000, -0.0006307300000000 ] - [ -0.0000765200000000, 0.0001086900000000, 0.0000799300000000 ] - [ -0.0003188300000000, -0.0000743300000000, 0.0003857000000000 ] - [ -0.0042563200000000, -0.0048189900000000, 0.0029818800000000 ] - [ 0.0014595500000000, -0.0003115600000000, 0.0000318500000000 ] - [ -0.0003791200000000, -0.0012179600000000, 0.0001149800000000 ] - [ 0.0005769000000000, 0.0002680700000000, -0.0002452700000000 ] - [ 0.0008341500000000, 0.0008257000000000, -0.0001366700000000 ] - [ -0.0009359600000000, 0.0001736300000000, 0.0020593400000000 ] - [ 0.0006943300000000, -0.0004926900000000, -0.0002208000000000 ] - [ -0.0005301100000000, 0.0004955200000000, 0.0016975800000000 ] - [ 0.0002844600000000, 0.0011934800000000, 0.0062310200000000 ] - [ 0.0009579500000000, 0.0003564600000000, -0.0016981000000000 ] - [ -0.0000589400000000, 0.0003309400000000, -0.0003450200000000 ] - [ 0.0003946000000000, 0.0002850500000000, -0.0007433600000000 ] - [ 0.0012100600000000, 0.0002290400000000, -0.0010998600000000 ] - [ -0.0005548400000000, -0.0004306100000000, 0.0010904000000000 ] - [ 0.0010713900000000, -0.0010950900000000, -0.0011883400000000 ] - [ -0.0001499100000000, -0.0001043500000000, 0.0007307200000000 ] - [ 0.0000306200000000, 0.0006394300000000, 0.0075596000000000 ] - [ 0.0005848700000000, -0.0002460200000000, -0.0007210200000000 ] - [ -0.0004391500000000, -0.0002709800000000, 0.0006299200000000 ] - [ 0.0000168800000000, -0.0003166500000000, 0.0002272800000000 ] - [ -0.0049465500000000, -0.0008477100000000, 0.0034009800000000 ] - [ 0.0017102900000000, -0.0001885500000000, -0.0014323000000000 ] - [ 0.0001229100000000, 0.0001130700000000, 0.0001657500000000 ] - [ 0.0004508900000000, -0.0000052300000000, -0.0002738000000000 ] - [ 0.0010354000000000, 0.0038570800000000, 0.0009904300000000 ] - [ -0.0008354300000000, -0.0001994600000000, 0.0004525300000000 ] - [ 0.0005285300000000, -0.0019195300000000, 0.0003075300000000 ] - [ -0.0007688600000000, 0.0001887800000000, 0.0002875400000000 ] - [ -0.0055371100000000, -0.0008432700000000, 0.0035242100000000 ] - [ 0.0010729200000000, -0.0001954800000000, -0.0012761600000000 ] - [ -0.0005290800000000, 0.0001079700000000, 0.0003147500000000 ] - [ -0.0001990200000000, -0.0000106400000000, -0.0001258700000000 ] - [ 0.0016710500000000, 0.0038348200000000, 0.0008526400000000 ] - [ -0.0001826000000000, -0.0002086800000000, 0.0003071100000000 ] - [ 0.0011747800000000, -0.0019218500000000, 0.0001682100000000 ] - [ -0.0001162800000000, 0.0001836600000000, 0.0001407400000000 ] - [ 0.0265369000000000, 0.0005260800000000, -0.0354836200000000 ] - [ -0.0011456100000000, -0.0000672000000000, 0.0002280900000000 ] - [ 0.0005573700000000, 0.0000180900000000, -0.0003345500000000 ] - [ -0.0003567700000000, 0.0000224400000000, 0.0000703500000000 ] - [ -0.0008550900000000, 0.0000408000000000, 0.0010008600000000 ] - [ 0.0006411900000000, 0.0000389000000000, -0.0001195000000000 ] - [ -0.0008546700000000, 0.0000481600000000, 0.0010001600000000 ] - [ 0.0006407400000000, 0.0000391600000000, -0.0001195200000000 ] - [ -0.0000101300000000, -0.0002844400000000, 0.0070134700000000 ] - [ 0.0000305500000000, -0.0002767000000000, 0.0070299900000000 ] - [ 0.0001205300000000, 0.0000954700000000, 0.0003078800000000 ] - [ 0.0001237000000000, 0.0000955300000000, 0.0003069300000000 ] - [ -0.0026132300000000, -0.0029467400000000, -0.0014887400000000 ] - [ -0.0023341300000000, 0.0043352700000000, -0.0022402000000000 ] - [ -0.0023256800000000, 0.0043316900000000, -0.0022444800000000 ] - [ -0.0026343900000000, -0.0029480400000000, -0.0014818500000000 ]- atom: 73 displacement: [ 0.0099999996053357, 0.0000000000000000, 0.0000028094991126 ] forces: - [ 0.0333637600000000, 0.0198880800000000, 0.0069271100000000 ] - [ -0.0041361900000000, 0.0000950200000000, -0.0001363600000000 ] - [ 0.0025990800000000, 0.0017622300000000, -0.0000622300000000 ] - [ -0.0008185300000000, -0.0003963600000000, -0.0003728700000000 ] - [ -0.0001866400000000, 0.0009100400000000, -0.0034700900000000 ] - [ -0.0011639700000000, -0.0001233900000000, 0.0027118200000000 ] - [ -0.0004135400000000, -0.0001295000000000, -0.0006654100000000 ] - [ -0.0006314600000000, 0.0001783200000000, 0.0013273800000000 ] - [ -0.0047825900000000, -0.0000004600000000, 0.0006606000000000 ] - [ 0.0323400100000000, 0.0188029100000000, 0.0073768600000000 ] - [ -0.0014637300000000, -0.0005083000000000, 0.0004210700000000 ] - [ 0.0019482200000000, 0.0016578800000000, 0.0007308600000000 ] - [ -0.0005179000000000, -0.0002323700000000, 0.0019254000000000 ] - [ 0.0004530800000000, 0.0007976600000000, -0.0042619800000000 ] - [ 0.0000153500000000, 0.0000712100000000, 0.0005344900000000 ] - [ 0.0002311200000000, -0.0002358700000000, -0.0014613900000000 ] - [ -0.0060879200000000, -0.0006500400000000, 0.0001435400000000 ] - [ 0.0579396100000000, -0.0239760800000000, 0.0083733100000000 ] - [ -0.0008910300000000, 0.0007314700000000, -0.0002925900000000 ] - [ 0.0011102100000000, -0.0014980300000000, -0.0001242700000000 ] - [ -0.0009780900000000, -0.0003969000000000, 0.0021883000000000 ] - [ -0.0001939100000000, -0.0003655100000000, -0.0022201300000000 ] - [ -0.0002489400000000, 0.0001469400000000, 0.0011945900000000 ] - [ -0.0000022900000000, 0.0002352100000000, -0.0006052300000000 ] - [ 0.0608691500000000, -0.0264635500000000, 0.0100177700000000 ] - [ -0.0064364900000000, -0.0006555700000000, 0.0008500500000000 ] - [ 0.0007318600000000, -0.0015081900000000, 0.0005846800000000 ] - [ -0.0012755600000000, 0.0007158100000000, 0.0004167500000000 ] - [ 0.0001978000000000, -0.0003788700000000, -0.0029235800000000 ] - [ -0.0005899700000000, -0.0004081400000000, 0.0014678700000000 ] - [ 0.0003848700000000, 0.0002235000000000, -0.0013120200000000 ] - [ 0.0001360300000000, 0.0001349000000000, 0.0004837900000000 ] - [ -0.0014453700000000, -0.0007751000000000, -0.0020940000000000 ] - [ -0.0007678200000000, 0.0025822500000000, 0.0044640000000000 ] - [ -0.0011980600000000, 0.0014190700000000, -0.0018077600000000 ] - [ -0.0007936800000000, -0.0009728600000000, 0.0027881200000000 ] - [ 0.0272451300000000, 0.0021721200000000, -0.0158493200000000 ] - [ -0.0031001200000000, 0.0003619000000000, -0.0005554100000000 ] - [ 0.0012044800000000, 0.0002790300000000, -0.0003031700000000 ] - [ -0.0004722200000000, 0.0003150700000000, -0.0005291400000000 ] - [ -0.0003845100000000, 0.0019887300000000, 0.0035033800000000 ] - [ -0.0010725400000000, -0.0013693500000000, -0.0030588300000000 ] - [ -0.0004090100000000, -0.0015764800000000, 0.0018181700000000 ] - [ -0.0008223200000000, 0.0008150100000000, -0.0027767600000000 ] - [ -0.0034771000000000, -0.0002420600000000, 0.0004294100000000 ] - [ 0.0267940800000000, 0.0015990000000000, -0.0150885600000000 ] - [ -0.0008511500000000, -0.0002864000000000, 0.0004433500000000 ] - [ 0.0008276000000000, -0.0003233400000000, 0.0006655000000000 ] - [ 0.0077602200000000, -0.0005481900000000, -0.0084892800000000 ] - [ 0.0078318400000000, 0.0022939000000000, 0.0096414700000000 ] - [ 0.0004823800000000, 0.0001904500000000, -0.0005990900000000 ] - [ 0.0004755300000000, -0.0002756300000000, 0.0005067200000000 ] - [ 0.0012908300000000, 0.0000658300000000, 0.0000071400000000 ] - [ -0.0070310400000000, -0.0001896200000000, 0.0010197100000000 ] - [ 0.0009110400000000, -0.0000529300000000, -0.0001578700000000 ] - [ -0.0040110400000000, 0.0008652900000000, 0.0012312100000000 ] - [ 0.0072276200000000, 0.0023038900000000, 0.0098736200000000 ] - [ 0.0070670300000000, -0.0005427400000000, -0.0082611900000000 ] - [ -0.0001788000000000, -0.0002813100000000, 0.0006533400000000 ] - [ -0.0001653700000000, 0.0001852400000000, -0.0004523400000000 ] - [ -0.0063924700000000, -0.0001693600000000, 0.0008502400000000 ] - [ 0.0019394200000000, 0.0000521600000000, -0.0001332700000000 ] - [ -0.0033577700000000, 0.0008454200000000, 0.0010736500000000 ] - [ 0.0015617600000000, -0.0000550200000000, -0.0003007700000000 ] - [ -0.0014325400000000, -0.0002907600000000, -0.0009839600000000 ] - [ -0.0014272400000000, -0.0002906400000000, -0.0009627800000000 ] - [ -0.0000826500000000, 0.0000057800000000, 0.0000908100000000 ] - [ -0.0000831500000000, 0.0000059100000000, 0.0000936000000000 ] - [ 0.0034389900000000, -0.0061053800000000, -0.0008122700000000 ] - [ 0.0034954400000000, 0.0044495700000000, -0.0004198700000000 ] - [ 0.0034888700000000, 0.0044771000000000, -0.0004161800000000 ] - [ 0.0034319900000000, -0.0060766600000000, -0.0008157400000000 ] - [ -0.2457895300000000, 0.0062235300000000, -0.0046449100000000 ] - [ 0.0128347400000000, -0.0002350900000000, 0.0003611500000000 ] - [ -0.0045974700000000, -0.0000079500000000, -0.0012387100000000 ] - [ 0.0027632100000000, -0.0000783900000000, 0.0002630300000000 ] - [ 0.0017255000000000, -0.0001636900000000, -0.0057177100000000 ] - [ 0.0011643200000000, -0.0004283100000000, 0.0059870200000000 ] - [ 0.0017205600000000, -0.0001617700000000, -0.0057118300000000 ] - [ 0.0011589800000000, -0.0004213000000000, 0.0059880400000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0206812100000000, 0.0571759300000000, 0.0119094900000000 ] - [ 0.0019868800000000, 0.0017868300000000, -0.0005290700000000 ] - [ 0.0006550700000000, -0.0063590700000000, -0.0001980500000000 ] - [ -0.0004371100000000, -0.0016673100000000, -0.0004735400000000 ] - [ 0.0000709100000000, 0.0014540200000000, 0.0020102900000000 ] - [ -0.0009951400000000, 0.0018973700000000, 0.0002319000000000 ] - [ -0.0002531100000000, -0.0020029100000000, 0.0000878800000000 ] - [ 0.0002192500000000, -0.0018088100000000, 0.0007009300000000 ] - [ 0.0013436800000000, 0.0016705100000000, 0.0002637900000000 ] - [ 0.0179121900000000, 0.0538112700000000, 0.0114631000000000 ] - [ -0.0010856600000000, -0.0017765400000000, 0.0003206000000000 ] - [ 0.0000164300000000, -0.0064950300000000, 0.0006004000000000 ] - [ -0.0003494700000000, 0.0018004900000000, -0.0005631900000000 ] - [ 0.0007142300000000, 0.0013548200000000, 0.0012114700000000 ] - [ 0.0008666000000000, -0.0019257100000000, -0.0000935000000000 ] - [ 0.0003963800000000, -0.0021190900000000, -0.0007040100000000 ] - [ -0.0016654600000000, 0.0031170200000000, -0.0002603700000000 ] - [ -0.0259124200000000, 0.0392662900000000, -0.0070440200000000 ] - [ 0.0008374100000000, -0.0018288400000000, -0.0003260300000000 ] - [ 0.0003514500000000, -0.0050864900000000, -0.0001715100000000 ] - [ 0.0000071500000000, 0.0007035500000000, 0.0008325200000000 ] - [ -0.0005269600000000, 0.0005723400000000, -0.0022430600000000 ] - [ -0.0005942400000000, -0.0010999800000000, -0.0000680900000000 ] - [ -0.0002691900000000, -0.0014474500000000, 0.0007923400000000 ] - [ -0.0248962900000000, 0.0385982000000000, -0.0059788000000000 ] - [ -0.0020501200000000, 0.0030946600000000, 0.0004488900000000 ] - [ -0.0000412300000000, -0.0050998200000000, 0.0005352600000000 ] - [ 0.0004579300000000, -0.0018417300000000, 0.0003836600000000 ] - [ -0.0001435100000000, 0.0005682300000000, -0.0029574800000000 ] - [ 0.0003988100000000, 0.0007039900000000, 0.0001198300000000 ] - [ 0.0001141000000000, -0.0014650800000000, 0.0000776400000000 ] - [ -0.0002075900000000, -0.0011167000000000, -0.0007762000000000 ] - [ -0.0020848400000000, -0.0004087300000000, -0.0010315200000000 ] - [ 0.0018811900000000, -0.0005590900000000, -0.0028185000000000 ] - [ 0.0005967800000000, -0.0007888200000000, 0.0010567700000000 ] - [ -0.0018089400000000, -0.0009983200000000, 0.0030292700000000 ] - [ 0.0021420600000000, 0.0234005600000000, -0.0078479400000000 ] - [ 0.0004611000000000, 0.0023847200000000, -0.0004741900000000 ] - [ 0.0003203200000000, -0.0029431700000000, -0.0004235000000000 ] - [ 0.0001549500000000, -0.0012020600000000, -0.0003684000000000 ] - [ 0.0022434100000000, -0.0011688500000000, -0.0037723600000000 ] - [ -0.0017084100000000, -0.0010177000000000, -0.0020001600000000 ] - [ -0.0014415800000000, -0.0015959000000000, 0.0020731300000000 ] - [ 0.0009754500000000, -0.0013837400000000, 0.0000861700000000 ] - [ 0.0000833200000000, 0.0017824000000000, 0.0004953900000000 ] - [ 0.0016496900000000, 0.0226790700000000, -0.0065476500000000 ] - [ -0.0002202400000000, -0.0018051000000000, 0.0006000500000000 ] - [ -0.0000590100000000, -0.0035459700000000, 0.0005552200000000 ] - [ -0.0003128100000000, -0.0052065300000000, 0.0017459900000000 ] - [ 0.0022647900000000, -0.0083603100000000, 0.0006964000000000 ] - [ 0.0004984100000000, 0.0024982600000000, -0.0002296400000000 ] - [ 0.0001956600000000, 0.0028083100000000, -0.0001019500000000 ] - [ -0.0005459800000000, -0.0001519800000000, 0.0003102900000000 ] - [ -0.0005915900000000, 0.0071946400000000, -0.0100487900000000 ] - [ -0.0001472100000000, 0.0006595000000000, -0.0001506200000000 ] - [ -0.0013848400000000, 0.0066389400000000, 0.0058155200000000 ] - [ 0.0015965100000000, -0.0083832800000000, 0.0008332100000000 ] - [ -0.0009408200000000, -0.0052237800000000, 0.0018801700000000 ] - [ -0.0004487300000000, 0.0028027900000000, 0.0000486500000000 ] - [ -0.0001566300000000, 0.0024925600000000, -0.0000808500000000 ] - [ 0.0000667300000000, 0.0071436100000000, -0.0100854800000000 ] - [ 0.0001027600000000, -0.0001520000000000, 0.0001623000000000 ] - [ -0.0007274100000000, 0.0066619600000000, 0.0057130800000000 ] - [ 0.0005025500000000, 0.0006462500000000, -0.0002984700000000 ] - [ -0.0003071800000000, -0.0034091500000000, -0.0005599900000000 ] - [ -0.0003037100000000, -0.0034066100000000, -0.0005444400000000 ] - [ -0.0000523400000000, 0.0022157200000000, 0.0000821300000000 ] - [ -0.0000529100000000, 0.0022156500000000, 0.0000780600000000 ] - [ -0.0045647100000000, 0.0040023100000000, 0.0004192400000000 ] - [ 0.0060432700000000, 0.0038120800000000, -0.0010833800000000 ] - [ 0.0060726700000000, 0.0038181800000000, -0.0010803500000000 ] - [ -0.0045951800000000, 0.0039983200000000, 0.0004159100000000 ] - [ 0.0061533100000000, -0.2386381400000000, 0.0107793100000000 ] - [ -0.0002345200000000, -0.0071251300000000, 0.0004723900000000 ] - [ -0.0000101800000000, 0.0133034400000000, 0.0002154400000000 ] - [ -0.0000792700000000, 0.0046956000000000, -0.0001005200000000 ] - [ 0.0001629100000000, 0.0005152900000000, 0.0004322700000000 ] - [ 0.0004236000000000, 0.0020998900000000, 0.0008064700000000 ] - [ 0.0001609500000000, 0.0004894100000000, 0.0004349900000000 ] - [ 0.0004244200000000, 0.0020799900000000, 0.0008078300000000 ]- atom: 73 displacement: [ -0.0056856010106330, 0.0000000000000000, 0.0082264172729013 ] forces: - [ -0.0127775200000000, -0.0018682100000000, 0.0162374400000000 ] - [ 0.0027059500000000, -0.0001112400000000, -0.0004510000000000 ] - [ -0.0006443400000000, -0.0004157000000000, 0.0004279400000000 ] - [ 0.0009161100000000, 0.0002992500000000, -0.0003801700000000 ] - [ -0.0041299100000000, 0.0018157300000000, -0.0003262300000000 ] - [ 0.0027550000000000, -0.0006169400000000, -0.0031977800000000 ] - [ -0.0008891900000000, -0.0002912000000000, 0.0005453600000000 ] - [ 0.0004762400000000, 0.0002172000000000, -0.0006766900000000 ] - [ 0.0020619500000000, -0.0002141400000000, 0.0003378100000000 ] - [ -0.0131762900000000, -0.0015750700000000, 0.0171587300000000 ] - [ 0.0002708600000000, 0.0001902500000000, 0.0004117300000000 ] - [ -0.0012907900000000, -0.0005128800000000, 0.0012203600000000 ] - [ 0.0033984800000000, -0.0007365400000000, -0.0039951200000000 ] - [ -0.0034730400000000, 0.0017033700000000, -0.0011236100000000 ] - [ 0.0011199800000000, 0.0001158600000000, -0.0014713900000000 ] - [ -0.0002419300000000, -0.0003979200000000, -0.0002512900000000 ] - [ 0.0038295700000000, 0.0004175300000000, 0.0001569100000000 ] - [ -0.0261323600000000, 0.0091100400000000, 0.0135371400000000 ] - [ 0.0007507600000000, -0.0003352700000000, -0.0003355300000000 ] - [ -0.0002596400000000, 0.0002481300000000, 0.0000820700000000 ] - [ 0.0024223400000000, 0.0017930300000000, -0.0031762000000000 ] - [ -0.0030937800000000, -0.0019422100000000, -0.0007038600000000 ] - [ 0.0004692700000000, -0.0003165700000000, -0.0007646500000000 ] - [ -0.0010064300000000, 0.0005924100000000, 0.0002161800000000 ] - [ -0.0264986800000000, 0.0090283800000000, 0.0143976800000000 ] - [ 0.0034557600000000, 0.0004051800000000, 0.0008792400000000 ] - [ -0.0006397000000000, 0.0002398400000000, 0.0007895900000000 ] - [ 0.0003663300000000, -0.0003493900000000, 0.0003758400000000 ] - [ -0.0027229400000000, -0.0019640600000000, -0.0014108300000000 ] - [ 0.0028117700000000, 0.0017739800000000, -0.0038855000000000 ] - [ -0.0006253300000000, 0.0005803000000000, -0.0004932200000000 ] - [ 0.0008591300000000, -0.0003227300000000, -0.0014728500000000 ] - [ -0.0008192800000000, 0.0005852200000000, 0.0008176100000000 ] - [ 0.0024737600000000, -0.0027513400000000, -0.0027305600000000 ] - [ -0.0006313000000000, -0.0000574100000000, 0.0011252500000000 ] - [ 0.0018388500000000, 0.0025498700000000, -0.0011675300000000 ] - [ -0.0290443000000000, -0.0072159000000000, 0.0661788300000000 ] - [ 0.0014228500000000, 0.0001914500000000, -0.0013122000000000 ] - [ -0.0002235300000000, 0.0001444600000000, -0.0001059400000000 ] - [ 0.0004381300000000, 0.0003309400000000, -0.0006228700000000 ] - [ 0.0028436400000000, -0.0033285000000000, -0.0036982400000000 ] - [ -0.0004487700000000, -0.0000195100000000, -0.0001598400000000 ] - [ 0.0022157200000000, 0.0019337800000000, -0.0021414700000000 ] - [ -0.0002573400000000, -0.0006581200000000, 0.0001485900000000 ] - [ 0.0010363200000000, -0.0004110300000000, -0.0003408100000000 ] - [ -0.0277068000000000, -0.0068906900000000, 0.0617489600000000 ] - [ 0.0000581600000000, -0.0002708700000000, 0.0003478500000000 ] - [ -0.0005979500000000, -0.0004571800000000, 0.0008583700000000 ] - [ -0.0116108700000000, 0.0020000300000000, 0.0051942300000000 ] - [ 0.0035620700000000, -0.0004685000000000, -0.0032011400000000 ] - [ -0.0001064400000000, -0.0002719600000000, 0.0001277600000000 ] - [ 0.0005915400000000, 0.0000954300000000, -0.0003506400000000 ] - [ -0.0012731500000000, 0.0001912000000000, 0.0007877300000000 ] - [ 0.0042890900000000, -0.0087200500000000, 0.0008549700000000 ] - [ -0.0008675000000000, -0.0002335500000000, 0.0007847100000000 ] - [ 0.0016337100000000, 0.0037441500000000, 0.0002160400000000 ] - [ 0.0028842500000000, -0.0004741600000000, -0.0030818300000000 ] - [ -0.0123617200000000, 0.0020106100000000, 0.0053798800000000 ] - [ -0.0000619700000000, 0.0000902900000000, -0.0002050100000000 ] - [ -0.0007555500000000, -0.0002780600000000, 0.0002699200000000 ] - [ 0.0049719400000000, -0.0087648400000000, 0.0006853800000000 ] - [ -0.0006296400000000, 0.0001808400000000, 0.0006371300000000 ] - [ 0.0023025500000000, 0.0037470500000000, 0.0000498000000000 ] - [ -0.0002225600000000, -0.0002373700000000, 0.0006346100000000 ] - [ 0.0017439800000000, 0.0007266400000000, 0.0082337700000000 ] - [ 0.0017284000000000, 0.0007284400000000, 0.0081924700000000 ] - [ 0.0000133200000000, -0.0000890500000000, 0.0002288300000000 ] - [ 0.0000091400000000, -0.0000889700000000, 0.0002310100000000 ] - [ -0.0017246800000000, 0.0028383200000000, -0.0008544900000000 ] - [ -0.0012272400000000, -0.0022427600000000, -0.0014950100000000 ] - [ -0.0012393500000000, -0.0022408200000000, -0.0014774700000000 ] - [ -0.0017159200000000, 0.0028374200000000, -0.0008703600000000 ] - [ 0.1359992700000000, 0.0053923900000000, -0.1948626300000000 ] - [ -0.0070009600000000, 0.0005198400000000, 0.0001675900000000 ] - [ 0.0015948700000000, 0.0001832800000000, -0.0011379900000000 ] - [ -0.0013550400000000, -0.0000360600000000, 0.0000451200000000 ] - [ -0.0056814300000000, -0.0002772000000000, 0.0067012900000000 ] - [ 0.0042640100000000, -0.0004259500000000, -0.0000978600000000 ] - [ -0.0056855700000000, -0.0002518500000000, 0.0067085800000000 ] - [ 0.0042656800000000, -0.0004203200000000, -0.0001004800000000 ]