# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/dcf4b4ad-df7a-4d4b-92a4-15d293c7d3b0/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 Na2SiSnCO7 / P2_1/m (11) / materials id 771774](https://mdr.nims.go.jp/datasets/737c2377-a16d-453a-b60a-e677c897e3cf) ## 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/m" number: 11 Hall_symbol: "-P 2yb"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.276501510000000, 0.000000000000000, -0.031965340000000 ] # a - [ 0.000000000000000, 6.647615670000000, 0.000000000000000 ] # b - [ -0.173340860000000, 0.000000000000000, 9.117661160000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.239708820000000, 0.008032240000000, 0.776244740000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.239708820000000, 0.491967760000000, 0.776244740000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.760291180000000, 0.508032240000000, 0.223755260000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.760291180000000, 0.991967760000000, 0.223755260000000 ] mass: 22.989769 - symbol: Si # 5 coordinates: [ 0.713605050000000, 0.250000000000000, 0.574545410000000 ] mass: 28.085500 - symbol: Si # 6 coordinates: [ 0.286394950000000, 0.750000000000000, 0.425454590000000 ] mass: 28.085500 - symbol: Sn # 7 coordinates: [ 0.793450760000000, 0.750000000000000, 0.639447660000000 ] mass: 118.710000 - symbol: Sn # 8 coordinates: [ 0.206549240000000, 0.250000000000000, 0.360552340000000 ] mass: 118.710000 - symbol: C # 9 coordinates: [ 0.726682360000000, 0.750000000000000, 0.921309960000000 ] mass: 12.010700 - symbol: C # 10 coordinates: [ 0.273317640000000, 0.250000000000000, 0.078690040000000 ] mass: 12.010700 - symbol: O # 11 coordinates: [ 0.316379590000000, 0.250000000000000, 0.944609610000000 ] mass: 15.999400 - symbol: O # 12 coordinates: [ 0.952831790000000, 0.750000000000000, 0.865423900000000 ] mass: 15.999400 - symbol: O # 13 coordinates: [ 0.539425350000000, 0.750000000000000, 0.819893880000000 ] mass: 15.999400 - symbol: O # 14 coordinates: [ 0.807149090000000, 0.052994690000000, 0.667410460000000 ] mass: 15.999400 - symbol: O # 15 coordinates: [ 0.807149090000000, 0.447005310000000, 0.667410460000000 ] mass: 15.999400 - symbol: O # 16 coordinates: [ 0.167277870000000, 0.750000000000000, 0.590183350000000 ] mass: 15.999400 - symbol: O # 17 coordinates: [ 0.399746320000000, 0.250000000000000, 0.555231640000000 ] mass: 15.999400 - symbol: O # 18 coordinates: [ 0.600253680000000, 0.750000000000000, 0.444768360000000 ] mass: 15.999400 - symbol: O # 19 coordinates: [ 0.832722130000000, 0.250000000000000, 0.409816650000000 ] mass: 15.999400 - symbol: O # 20 coordinates: [ 0.192850910000000, 0.552994690000000, 0.332589540000000 ] mass: 15.999400 - symbol: O # 21 coordinates: [ 0.192850910000000, 0.947005310000000, 0.332589540000000 ] mass: 15.999400 - symbol: O # 22 coordinates: [ 0.460574650000000, 0.250000000000000, 0.180106120000000 ] mass: 15.999400 - symbol: O # 23 coordinates: [ 0.047168210000000, 0.250000000000000, 0.134576100000000 ] mass: 15.999400 - symbol: O # 24 coordinates: [ 0.683620410000000, 0.750000000000000, 0.055390390000000 ] mass: 15.999400 reciprocal_lattice: # without 2pi - [ 0.189541343708948, 0.000000000000000, 0.003603474503769 ] # a* - [ 0.000000000000000, 0.150429875859535, 0.000000000000000 ] # b* - [ 0.000664507420203, 0.000000000000000, 0.109689883045368 ] # c*unit_cell: lattice: - [ 5.276501510000000, 0.000000000000000, -0.031965340000000 ] # a - [ 0.000000000000000, 6.647615670000000, 0.000000000000000 ] # b - [ -0.173340860000000, 0.000000000000000, 9.117661160000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.239708820000000, 0.008032240000000, 0.776244740000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.239708820000000, 0.491967760000000, 0.776244740000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.760291180000000, 0.508032240000000, 0.223755260000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.760291180000000, 0.991967760000000, 0.223755260000000 ] mass: 22.989769 reduced_to: 4 - symbol: Si # 5 coordinates: [ 0.713605050000000, 0.250000000000000, 0.574545410000000 ] mass: 28.085500 reduced_to: 5 - symbol: Si # 6 coordinates: [ 0.286394950000000, 0.750000000000000, 0.425454590000000 ] mass: 28.085500 reduced_to: 6 - symbol: Sn # 7 coordinates: [ 0.793450760000000, 0.750000000000000, 0.639447660000000 ] mass: 118.710000 reduced_to: 7 - symbol: Sn # 8 coordinates: [ 0.206549240000000, 0.250000000000000, 0.360552340000000 ] mass: 118.710000 reduced_to: 8 - symbol: C # 9 coordinates: [ 0.726682360000000, 0.750000000000000, 0.921309960000000 ] mass: 12.010700 reduced_to: 9 - symbol: C # 10 coordinates: [ 0.273317640000000, 0.250000000000000, 0.078690040000000 ] mass: 12.010700 reduced_to: 10 - symbol: O # 11 coordinates: [ 0.316379590000000, 0.250000000000000, 0.944609610000000 ] mass: 15.999400 reduced_to: 11 - symbol: O # 12 coordinates: [ 0.952831790000000, 0.750000000000000, 0.865423900000000 ] mass: 15.999400 reduced_to: 12 - symbol: O # 13 coordinates: [ 0.539425350000000, 0.750000000000000, 0.819893880000000 ] mass: 15.999400 reduced_to: 13 - symbol: O # 14 coordinates: [ 0.807149090000000, 0.052994690000000, 0.667410460000000 ] mass: 15.999400 reduced_to: 14 - symbol: O # 15 coordinates: [ 0.807149090000000, 0.447005310000000, 0.667410460000000 ] mass: 15.999400 reduced_to: 15 - symbol: O # 16 coordinates: [ 0.167277870000000, 0.750000000000000, 0.590183350000000 ] mass: 15.999400 reduced_to: 16 - symbol: O # 17 coordinates: [ 0.399746320000000, 0.250000000000000, 0.555231640000000 ] mass: 15.999400 reduced_to: 17 - symbol: O # 18 coordinates: [ 0.600253680000000, 0.750000000000000, 0.444768360000000 ] mass: 15.999400 reduced_to: 18 - symbol: O # 19 coordinates: [ 0.832722130000000, 0.250000000000000, 0.409816650000000 ] mass: 15.999400 reduced_to: 19 - symbol: O # 20 coordinates: [ 0.192850910000000, 0.552994690000000, 0.332589540000000 ] mass: 15.999400 reduced_to: 20 - symbol: O # 21 coordinates: [ 0.192850910000000, 0.947005310000000, 0.332589540000000 ] mass: 15.999400 reduced_to: 21 - symbol: O # 22 coordinates: [ 0.460574650000000, 0.250000000000000, 0.180106120000000 ] mass: 15.999400 reduced_to: 22 - symbol: O # 23 coordinates: [ 0.047168210000000, 0.250000000000000, 0.134576100000000 ] mass: 15.999400 reduced_to: 23 - symbol: O # 24 coordinates: [ 0.683620410000000, 0.750000000000000, 0.055390390000000 ] mass: 15.999400 reduced_to: 24supercell: lattice: - [ 10.553003020000000, 0.000000000000000, -0.063930680000000 ] # a - [ 0.000000000000000, 13.295231340000001, 0.000000000000000 ] # b - [ -0.173340860000000, 0.000000000000000, 9.117661160000001 ] # c points: - symbol: Na # 1 coordinates: [ 0.119854410000000, 0.004016120000000, 0.776244740000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.619854410000000, 0.004016120000000, 0.776244740000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.119854410000000, 0.504016120000000, 0.776244740000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.619854410000000, 0.504016120000000, 0.776244740000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.119854410000000, 0.245983880000000, 0.776244740000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.619854410000000, 0.245983880000000, 0.776244740000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.119854410000000, 0.745983880000000, 0.776244740000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.619854410000000, 0.745983880000000, 0.776244740000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.380145590000000, 0.254016120000000, 0.223755260000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.880145590000000, 0.254016120000000, 0.223755260000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.380145590000000, 0.754016120000000, 0.223755260000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.880145590000000, 0.754016120000000, 0.223755260000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.380145590000000, 0.495983880000000, 0.223755260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.880145590000000, 0.495983880000000, 0.223755260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.380145590000000, 0.995983880000000, 0.223755260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.880145590000000, 0.995983880000000, 0.223755260000000 ] mass: 22.989769 reduced_to: 13 - symbol: Si # 17 coordinates: [ 0.356802525000000, 0.125000000000000, 0.574545410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 18 coordinates: [ 0.856802525000000, 0.125000000000000, 0.574545410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 19 coordinates: [ 0.356802525000000, 0.625000000000000, 0.574545410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 20 coordinates: [ 0.856802525000000, 0.625000000000000, 0.574545410000000 ] mass: 28.085500 reduced_to: 17 - symbol: Si # 21 coordinates: [ 0.143197475000000, 0.375000000000000, 0.425454590000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 22 coordinates: [ 0.643197475000000, 0.375000000000000, 0.425454590000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 23 coordinates: [ 0.143197475000000, 0.875000000000000, 0.425454590000000 ] mass: 28.085500 reduced_to: 21 - symbol: Si # 24 coordinates: [ 0.643197475000000, 0.875000000000000, 0.425454590000000 ] mass: 28.085500 reduced_to: 21 - symbol: Sn # 25 coordinates: [ 0.396725380000000, 0.375000000000000, 0.639447660000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 26 coordinates: [ 0.896725380000000, 0.375000000000000, 0.639447660000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 27 coordinates: [ 0.396725380000000, 0.875000000000000, 0.639447660000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 28 coordinates: [ 0.896725380000000, 0.875000000000000, 0.639447660000000 ] mass: 118.710000 reduced_to: 25 - symbol: Sn # 29 coordinates: [ 0.103274620000000, 0.125000000000000, 0.360552340000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 30 coordinates: [ 0.603274620000000, 0.125000000000000, 0.360552340000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 31 coordinates: [ 0.103274620000000, 0.625000000000000, 0.360552340000000 ] mass: 118.710000 reduced_to: 29 - symbol: Sn # 32 coordinates: [ 0.603274620000000, 0.625000000000000, 0.360552340000000 ] mass: 118.710000 reduced_to: 29 - symbol: C # 33 coordinates: [ 0.363341180000000, 0.375000000000000, 0.921309960000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 34 coordinates: [ 0.863341180000000, 0.375000000000000, 0.921309960000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 35 coordinates: [ 0.363341180000000, 0.875000000000000, 0.921309960000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 36 coordinates: [ 0.863341180000000, 0.875000000000000, 0.921309960000000 ] mass: 12.010700 reduced_to: 33 - symbol: C # 37 coordinates: [ 0.136658820000000, 0.125000000000000, 0.078690040000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 38 coordinates: [ 0.636658820000000, 0.125000000000000, 0.078690040000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 39 coordinates: [ 0.136658820000000, 0.625000000000000, 0.078690040000000 ] mass: 12.010700 reduced_to: 37 - symbol: C # 40 coordinates: [ 0.636658820000000, 0.625000000000000, 0.078690040000000 ] mass: 12.010700 reduced_to: 37 - symbol: O # 41 coordinates: [ 0.158189795000000, 0.125000000000000, 0.944609610000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 42 coordinates: [ 0.658189795000000, 0.125000000000000, 0.944609610000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 43 coordinates: [ 0.158189795000000, 0.625000000000000, 0.944609610000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 44 coordinates: [ 0.658189795000000, 0.625000000000000, 0.944609610000000 ] mass: 15.999400 reduced_to: 41 - symbol: O # 45 coordinates: [ 0.476415895000000, 0.375000000000000, 0.865423900000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 46 coordinates: [ 0.976415895000000, 0.375000000000000, 0.865423900000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 47 coordinates: [ 0.476415895000000, 0.875000000000000, 0.865423900000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 48 coordinates: [ 0.976415895000000, 0.875000000000000, 0.865423900000000 ] mass: 15.999400 reduced_to: 45 - symbol: O # 49 coordinates: [ 0.269712675000000, 0.375000000000000, 0.819893880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 50 coordinates: [ 0.769712675000000, 0.375000000000000, 0.819893880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 51 coordinates: [ 0.269712675000000, 0.875000000000000, 0.819893880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 52 coordinates: [ 0.769712675000000, 0.875000000000000, 0.819893880000000 ] mass: 15.999400 reduced_to: 49 - symbol: O # 53 coordinates: [ 0.403574545000000, 0.026497345000000, 0.667410460000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 54 coordinates: [ 0.903574545000000, 0.026497345000000, 0.667410460000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 55 coordinates: [ 0.403574545000000, 0.526497345000000, 0.667410460000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 56 coordinates: [ 0.903574545000000, 0.526497345000000, 0.667410460000000 ] mass: 15.999400 reduced_to: 53 - symbol: O # 57 coordinates: [ 0.403574545000000, 0.223502655000000, 0.667410460000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 58 coordinates: [ 0.903574545000000, 0.223502655000000, 0.667410460000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 59 coordinates: [ 0.403574545000000, 0.723502655000000, 0.667410460000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 60 coordinates: [ 0.903574545000000, 0.723502655000000, 0.667410460000000 ] mass: 15.999400 reduced_to: 57 - symbol: O # 61 coordinates: [ 0.083638935000000, 0.375000000000000, 0.590183350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 62 coordinates: [ 0.583638935000000, 0.375000000000000, 0.590183350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 63 coordinates: [ 0.083638935000000, 0.875000000000000, 0.590183350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 64 coordinates: [ 0.583638935000000, 0.875000000000000, 0.590183350000000 ] mass: 15.999400 reduced_to: 61 - symbol: O # 65 coordinates: [ 0.199873160000000, 0.125000000000000, 0.555231640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 66 coordinates: [ 0.699873160000000, 0.125000000000000, 0.555231640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 67 coordinates: [ 0.199873160000000, 0.625000000000000, 0.555231640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 68 coordinates: [ 0.699873160000000, 0.625000000000000, 0.555231640000000 ] mass: 15.999400 reduced_to: 65 - symbol: O # 69 coordinates: [ 0.300126840000000, 0.375000000000000, 0.444768360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 70 coordinates: [ 0.800126840000000, 0.375000000000000, 0.444768360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 71 coordinates: [ 0.300126840000000, 0.875000000000000, 0.444768360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 72 coordinates: [ 0.800126840000000, 0.875000000000000, 0.444768360000000 ] mass: 15.999400 reduced_to: 69 - symbol: O # 73 coordinates: [ 0.416361065000000, 0.125000000000000, 0.409816650000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 74 coordinates: [ 0.916361065000000, 0.125000000000000, 0.409816650000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 75 coordinates: [ 0.416361065000000, 0.625000000000000, 0.409816650000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 76 coordinates: [ 0.916361065000000, 0.625000000000000, 0.409816650000000 ] mass: 15.999400 reduced_to: 73 - symbol: O # 77 coordinates: [ 0.096425455000000, 0.276497345000000, 0.332589540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 78 coordinates: [ 0.596425455000000, 0.276497345000000, 0.332589540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 79 coordinates: [ 0.096425455000000, 0.776497345000000, 0.332589540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 80 coordinates: [ 0.596425455000000, 0.776497345000000, 0.332589540000000 ] mass: 15.999400 reduced_to: 77 - symbol: O # 81 coordinates: [ 0.096425455000000, 0.473502655000000, 0.332589540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 82 coordinates: [ 0.596425455000000, 0.473502655000000, 0.332589540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 83 coordinates: [ 0.096425455000000, 0.973502655000000, 0.332589540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 84 coordinates: [ 0.596425455000000, 0.973502655000000, 0.332589540000000 ] mass: 15.999400 reduced_to: 81 - symbol: O # 85 coordinates: [ 0.230287325000000, 0.125000000000000, 0.180106120000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 86 coordinates: [ 0.730287325000000, 0.125000000000000, 0.180106120000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 87 coordinates: [ 0.230287325000000, 0.625000000000000, 0.180106120000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 88 coordinates: [ 0.730287325000000, 0.625000000000000, 0.180106120000000 ] mass: 15.999400 reduced_to: 85 - symbol: O # 89 coordinates: [ 0.023584105000000, 0.125000000000000, 0.134576100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 90 coordinates: [ 0.523584105000000, 0.125000000000000, 0.134576100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 91 coordinates: [ 0.023584105000000, 0.625000000000000, 0.134576100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 92 coordinates: [ 0.523584105000000, 0.625000000000000, 0.134576100000000 ] mass: 15.999400 reduced_to: 89 - symbol: O # 93 coordinates: [ 0.341810205000000, 0.375000000000000, 0.055390390000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 94 coordinates: [ 0.841810205000000, 0.375000000000000, 0.055390390000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 95 coordinates: [ 0.341810205000000, 0.875000000000000, 0.055390390000000 ] mass: 15.999400 reduced_to: 93 - symbol: O # 96 coordinates: [ 0.841810205000000, 0.875000000000000, 0.055390390000000 ] mass: 15.999400 reduced_to: 93born_effective_charge:- # 1 (Na) - [ 1.176421050000000, 0.024596540000000, 0.007509880000000 ] - [ 0.019554770000000, 1.058756020000000, 0.018028600000000 ] - [ 0.034875920000000, 0.106323480000000, 1.170457640000000 ]- # 2 (Na) - [ 1.176421050000000, -0.024596540000000, 0.007509880000000 ] - [ -0.019554770000000, 1.058756020000000, -0.018028600000000 ] - [ 0.034875920000000, -0.106323480000000, 1.170457640000000 ]- # 3 (Na) - [ 1.176421050000000, -0.024596540000000, 0.007509880000000 ] - [ -0.019554770000000, 1.058756020000000, -0.018028600000000 ] - [ 0.034875920000000, -0.106323480000000, 1.170457640000000 ]- # 4 (Na) - [ 1.176421050000000, 0.024596540000000, 0.007509880000000 ] - [ 0.019554770000000, 1.058756020000000, 0.018028600000000 ] - [ 0.034875920000000, 0.106323480000000, 1.170457640000000 ]- # 5 (Si) - [ 3.136986150000000, 0.000000000000000, -0.557160520000000 ] - [ 0.000000000000000, 3.560133610000000, 0.000000000000000 ] - [ 0.472947490000000, 0.000000000000000, 2.469022360000000 ]- # 6 (Si) - [ 3.136986150000001, 0.000000000000000, -0.557160520000000 ] - [ 0.000000000000000, 3.560133610000000, 0.000000000000000 ] - [ 0.472947490000000, 0.000000000000000, 2.469022360000000 ]- # 7 (Sn) - [ 3.491026110000000, 0.000000000000000, 0.020970020000000 ] - [ 0.000000000000000, 4.079036930000000, 0.000000000000000 ] - [ -0.229702140000000, 0.000000000000000, 3.535885750000000 ]- # 8 (Sn) - [ 3.491026110000001, 0.000000000000000, 0.020970020000000 ] - [ 0.000000000000000, 4.079036930000000, 0.000000000000000 ] - [ -0.229702140000000, 0.000000000000000, 3.535885750000000 ]- # 9 (C) - [ 2.188339740000000, 0.000000000000000, -0.122292630000000 ] - [ 0.000000000000000, 0.283403580000000, 0.000000000000000 ] - [ -0.187815440000000, 0.000000000000000, 3.559368510000000 ]- # 10 (C) - [ 2.188339740000000, 0.000000000000000, -0.122292630000000 ] - [ 0.000000000000000, 0.283403580000000, 0.000000000000000 ] - [ -0.187815440000000, 0.000000000000000, 3.559368510000000 ]- # 11 (O) - [ -0.805072680000000, 0.000000000000000, 0.215823950000000 ] - [ 0.000000000000000, -0.621601220000000, 0.000000000000000 ] - [ 0.222702630000000, 0.000000000000000, -2.640144460000000 ]- # 12 (O) - [ -1.712390630000000, 0.000000000000000, 0.374819220000000 ] - [ 0.000000000000000, -0.659550150000000, 0.000000000000000 ] - [ 0.582643600000000, 0.000000000000000, -1.654203220000000 ]- # 13 (O) - [ -1.514972580000000, 0.000000000000000, -0.319918430000000 ] - [ 0.000000000000000, -0.732541630000000, 0.000000000000000 ] - [ -0.586785260000000, 0.000000000000000, -1.914266620000000 ]- # 14 (O) - [ -1.266113810000000, 0.171262610000000, -0.027633880000000 ] - [ 0.288759500000000, -2.685282550000000, 0.476420910000000 ] - [ -0.151227930000000, 0.476788090000000, -1.264428670000000 ]- # 15 (O) - [ -1.266113810000000, -0.171262610000000, -0.027633880000000 ] - [ -0.288759500000000, -2.685282550000000, -0.476420910000000 ] - [ -0.151227930000000, -0.476788090000000, -1.264428670000000 ]- # 16 (O) - [ -2.165710010000000, 0.000000000000000, 0.802064850000000 ] - [ 0.000000000000000, -1.326999400000000, 0.000000000000000 ] - [ 0.456964130000000, 0.000000000000000, -1.696005190000000 ]- # 17 (O) - [ -2.438820570000000, 0.000000000000000, -0.374058460000000 ] - [ 0.000000000000000, -1.328828670000000, 0.000000000000000 ] - [ -0.498250980000000, 0.000000000000000, -1.471715090000000 ]- # 18 (O) - [ -2.438820570000000, 0.000000000000000, -0.374058460000000 ] - [ 0.000000000000000, -1.328828670000000, 0.000000000000000 ] - [ -0.498250980000000, 0.000000000000000, -1.471715090000000 ]- # 19 (O) - [ -2.165710010000000, 0.000000000000000, 0.802064850000000 ] - [ 0.000000000000000, -1.326999400000000, 0.000000000000000 ] - [ 0.456964130000000, 0.000000000000000, -1.696005190000000 ]- # 20 (O) - [ -1.266113810000000, -0.171262610000000, -0.027633880000000 ] - [ -0.288759500000000, -2.685282550000000, -0.476420910000000 ] - [ -0.151227930000000, -0.476788090000000, -1.264428670000000 ]- # 21 (O) - [ -1.266113810000000, 0.171262610000000, -0.027633880000000 ] - [ 0.288759500000000, -2.685282550000000, 0.476420910000000 ] - [ -0.151227930000000, 0.476788090000000, -1.264428670000000 ]- # 22 (O) - [ -1.514972580000000, 0.000000000000000, -0.319918430000000 ] - [ 0.000000000000000, -0.732541630000000, 0.000000000000000 ] - [ -0.586785260000000, 0.000000000000000, -1.914266620000000 ]- # 23 (O) - [ -1.712390630000000, 0.000000000000000, 0.374819220000000 ] - [ 0.000000000000000, -0.659550150000000, 0.000000000000000 ] - [ 0.582643600000000, 0.000000000000000, -1.654203220000000 ]- # 24 (O) - [ -0.805072680000000, 0.000000000000000, 0.215823950000000 ] - [ 0.000000000000000, -0.621601220000000, 0.000000000000000 ] - [ 0.222702630000000, 0.000000000000000, -2.640144460000000 ]dielectric_constant: - [ 2.630365020000000, 0.000000000000000, -0.015220550000000 ] - [ 0.000000000000000, 2.605725940000000, 0.000000000000000 ] - [ -0.015222020000000, 0.000000000000000, 2.692228370000000 ]displacements:- atom: 1 displacement: [ 0.0099998165048569, 0.0000000000000000, -0.0000605794452839 ] forces: - [ -0.0235924600000000, -0.0023439200000000, -0.0076364700000000 ] - [ 0.0025770400000000, -0.0002613100000000, -0.0000544600000000 ] - [ 0.0001020600000000, -0.0002265200000000, -0.0001221700000000 ] - [ 0.0006289700000000, -0.0002409600000000, -0.0000851800000000 ] - [ -0.0015241000000000, 0.0001237400000000, -0.0001366100000000 ] - [ 0.0010769500000000, 0.0002447800000000, -0.0001171800000000 ] - [ -0.0013766800000000, 0.0002477900000000, -0.0001741600000000 ] - [ 0.0014276300000000, 0.0002377300000000, -0.0000850100000000 ] - [ -0.0002195600000000, -0.0000382800000000, 0.0001057000000000 ] - [ -0.0004672600000000, -0.0003808200000000, 0.0001497200000000 ] - [ -0.0002162800000000, -0.0007537100000000, 0.0004594300000000 ] - [ -0.0004702000000000, 0.0002607800000000, -0.0002391100000000 ] - [ -0.0003217800000000, 0.0002685600000000, 0.0001112500000000 ] - [ -0.0004184500000000, 0.0002391800000000, 0.0000955800000000 ] - [ -0.0000458900000000, 0.0004983000000000, 0.0006261000000000 ] - [ -0.0004102300000000, -0.0000998200000000, -0.0003774000000000 ] - [ 0.0019288300000000, 0.0054658700000000, -0.0039581900000000 ] - [ 0.0039057900000000, -0.0060717500000000, 0.0058000100000000 ] - [ -0.0005263700000000, -0.0010518000000000, 0.0001828300000000 ] - [ 0.0007126300000000, 0.0010698700000000, 0.0017352200000000 ] - [ -0.0007488100000000, 0.0004092100000000, -0.0005585200000000 ] - [ 0.0006286500000000, -0.0000634400000000, -0.0012171900000000 ] - [ -0.0034926800000000, -0.0006707900000000, 0.0002480000000000 ] - [ 0.0025409900000000, 0.0000065700000000, -0.0017089200000000 ] - [ 0.0010195700000000, 0.0011348900000000, 0.0001265200000000 ] - [ 0.0004443900000000, -0.0014571800000000, 0.0005725400000000 ] - [ 0.0064654700000000, -0.0058279600000000, -0.0050056100000000 ] - [ 0.0073893800000000, 0.0111422900000000, 0.0087313600000000 ] - [ -0.0044530600000000, -0.0005083000000000, -0.0008375700000000 ] - [ 0.0016294900000000, 0.0001452200000000, 0.0000045900000000 ] - [ -0.0014835900000000, 0.0001939400000000, -0.0003106000000000 ] - [ -0.0000009700000000, -0.0000066300000000, -0.0003105400000000 ] - [ 0.0001514500000000, 0.0000909500000000, 0.0002804000000000 ] - [ 0.0000137000000000, -0.0000755700000000, -0.0002152200000000 ] - [ 0.0059977300000000, -0.0015194200000000, 0.0046260300000000 ] - [ 0.0065815100000000, 0.0008067200000000, -0.0031961800000000 ] - [ -0.0028146600000000, -0.0001363200000000, 0.0016512000000000 ] - [ 0.0013738400000000, -0.0000126100000000, -0.0005139900000000 ] - [ -0.0007342800000000, -0.0000021500000000, 0.0000395300000000 ] - [ 0.0006202500000000, 0.0000175000000000, -0.0002026400000000 ] - [ 0.0010743500000000, 0.0019853400000000, 0.0020348600000000 ] - [ -0.0016430000000000, 0.0001035800000000, 0.0007758400000000 ] - [ -0.0005218500000000, 0.0000806200000000, 0.0003174800000000 ] - [ -0.0011328300000000, -0.0000612000000000, 0.0005364200000000 ] - [ 0.0005298800000000, -0.0001192400000000, -0.0005877500000000 ] - [ 0.0007182300000000, 0.0001770200000000, -0.0002783500000000 ] - [ -0.0023448700000000, 0.0002667600000000, -0.0004310600000000 ] - [ 0.0005753300000000, 0.0001848500000000, -0.0011145300000000 ] - [ -0.0001878000000000, -0.0002079200000000, -0.0000800800000000 ] - [ -0.0003503900000000, 0.0002034500000000, 0.0004032200000000 ] - [ 0.0030599700000000, -0.0038301600000000, 0.0008800600000000 ] - [ -0.0029743200000000, -0.0005510500000000, -0.0002226400000000 ] - [ -0.0034168900000000, -0.0013543100000000, 0.0025240700000000 ] - [ 0.0015995600000000, -0.0005126800000000, -0.0021750300000000 ] - [ 0.0005036400000000, -0.0002482400000000, -0.0004468600000000 ] - [ 0.0005376300000000, -0.0009643000000000, -0.0005723300000000 ] - [ -0.0000328400000000, -0.0013588200000000, -0.0003218100000000 ] - [ 0.0002055700000000, 0.0034256800000000, -0.0009859200000000 ] - [ 0.0002591800000000, 0.0021168800000000, 0.0003355300000000 ] - [ 0.0003527700000000, -0.0008991500000000, -0.0013768700000000 ] - [ 0.0005255400000000, 0.0000740300000000, -0.0005742000000000 ] - [ -0.0009062900000000, -0.0001142200000000, 0.0000803700000000 ] - [ 0.0041470400000000, -0.0001585200000000, -0.0015766600000000 ] - [ -0.0024493400000000, 0.0004077400000000, 0.0007669900000000 ] - [ 0.0026599300000000, -0.0011560800000000, 0.0028115500000000 ] - [ -0.0029323800000000, 0.0008366900000000, -0.0009830900000000 ] - [ 0.0003182400000000, 0.0000900600000000, 0.0004866600000000 ] - [ -0.0008029400000000, -0.0001430700000000, 0.0000622300000000 ] - [ 0.0006300400000000, -0.0002611600000000, -0.0000717800000000 ] - [ -0.0002768100000000, 0.0002442000000000, -0.0006388000000000 ] - [ 0.0018076700000000, 0.0007408000000000, 0.0006822700000000 ] - [ -0.0014986000000000, -0.0007227700000000, -0.0014155300000000 ] - [ -0.0008206500000000, -0.0006747000000000, 0.0016952900000000 ] - [ 0.0012527200000000, 0.0010960700000000, -0.0019855500000000 ] - [ 0.0000215600000000, 0.0002142100000000, 0.0005604400000000 ] - [ 0.0004657500000000, -0.0002444400000000, -0.0001669500000000 ] - [ 0.0001028900000000, -0.0009769600000000, 0.0005842400000000 ] - [ -0.0009883400000000, -0.0005667000000000, 0.0004428200000000 ] - [ 0.0001926600000000, -0.0006080400000000, 0.0002062100000000 ] - [ -0.0012501800000000, -0.0006890400000000, 0.0005322200000000 ] - [ -0.0002748800000000, 0.0004241900000000, 0.0004983600000000 ] - [ -0.0007686900000000, 0.0006262100000000, 0.0005119700000000 ] - [ 0.0006647300000000, 0.0010065000000000, 0.0002663500000000 ] - [ -0.0014629500000000, 0.0006779900000000, 0.0005123200000000 ] - [ 0.0010053600000000, -0.0003138000000000, -0.0003064300000000 ] - [ -0.0004754600000000, 0.0001408300000000, -0.0002348700000000 ] - [ 0.0005831800000000, 0.0001011300000000, -0.0000704300000000 ] - [ -0.0000945100000000, -0.0001145000000000, -0.0001573900000000 ] - [ 0.0015396100000000, 0.0006734600000000, -0.0003586000000000 ] - [ -0.0016914900000000, -0.0001758900000000, 0.0006887600000000 ] - [ -0.0001825800000000, -0.0001610500000000, 0.0004082700000000 ] - [ -0.0010900700000000, 0.0001169400000000, 0.0005327900000000 ] - [ 0.0008248900000000, -0.0000740500000000, -0.0005440400000000 ] - [ 0.0008462400000000, 0.0000183200000000, -0.0002459700000000 ] - [ 0.0002205400000000, 0.0003563400000000, -0.0030237800000000 ] - [ -0.0005527900000000, 0.0000175000000000, 0.0023266600000000 ]- atom: 1 displacement: [ -0.0099998165048569, 0.0000000000000000, 0.0000605794452839 ] forces: - [ 0.0246650100000000, 0.0023929700000000, 0.0075761600000000 ] - [ -0.0018401400000000, -0.0002192700000000, -0.0001485900000000 ] - [ 0.0006351500000000, -0.0002520500000000, -0.0000814200000000 ] - [ 0.0001081500000000, -0.0002378000000000, -0.0001185100000000 ] - [ 0.0022625800000000, 0.0003282100000000, -0.0000852300000000 ] - [ -0.0003395300000000, 0.0002345500000000, -0.0001059800000000 ] - [ 0.0021141600000000, 0.0002430400000000, -0.0000494500000000 ] - [ -0.0006905400000000, 0.0002367700000000, -0.0001378600000000 ] - [ -0.0005213400000000, -0.0004387700000000, 0.0001172800000000 ] - [ -0.0002669100000000, -0.0000961000000000, 0.0000730400000000 ] - [ -0.0005222400000000, 0.0002764500000000, -0.0002361100000000 ] - [ -0.0002652300000000, -0.0007375700000000, 0.0004630200000000 ] - [ -0.0004162100000000, 0.0002103900000000, 0.0000926500000000 ] - [ -0.0003181100000000, 0.0002399000000000, 0.0001083900000000 ] - [ -0.0006948300000000, -0.0000179100000000, -0.0004212100000000 ] - [ -0.0003226800000000, 0.0005795200000000, 0.0005828600000000 ] - [ -0.0017133800000000, -0.0054112300000000, 0.0058540000000000 ] - [ -0.0036842900000000, 0.0060820600000000, -0.0038736900000000 ] - [ 0.0007622100000000, 0.0010498000000000, 0.0017655800000000 ] - [ -0.0004715400000000, -0.0010691900000000, 0.0002138300000000 ] - [ 0.0005062700000000, -0.0004141700000000, -0.0013931700000000 ] - [ -0.0008676800000000, 0.0000644000000000, -0.0007317300000000 ] - [ 0.0032277900000000, 0.0006824700000000, -0.0021758200000000 ] - [ -0.0027787800000000, -0.0000090800000000, -0.0002461000000000 ] - [ 0.0004523800000000, -0.0011296000000000, 0.0005212100000000 ] - [ 0.0010344800000000, 0.0014623500000000, 0.0000763800000000 ] - [ -0.0049640300000000, 0.0057617300000000, 0.0056301300000000 ] - [ -0.0059532300000000, -0.0112473600000000, -0.0081589400000000 ] - [ 0.0029936900000000, 0.0005014900000000, 0.0001918400000000 ] - [ -0.0031023900000000, -0.0001417000000000, -0.0006510200000000 ] - [ 0.0000090600000000, -0.0001907600000000, -0.0003365900000000 ] - [ -0.0014738300000000, 0.0000044200000000, -0.0003373200000000 ] - [ -0.0001012800000000, -0.0000908100000000, -0.0000702100000000 ] - [ 0.0000431300000000, 0.0000760500000000, 0.0004235000000000 ] - [ -0.0059484000000000, 0.0014747700000000, -0.0044262000000000 ] - [ -0.0065304800000000, -0.0008407200000000, 0.0034130800000000 ] - [ 0.0027722700000000, 0.0001312900000000, -0.0019168400000000 ] - [ -0.0014278700000000, 0.0000129200000000, 0.0003154700000000 ] - [ 0.0006820200000000, 0.0000023700000000, -0.0002458700000000 ] - [ -0.0006749500000000, -0.0000176500000000, -0.0000035100000000 ] - [ -0.0028134100000000, -0.0020180300000000, -0.0011599700000000 ] - [ -0.0000557500000000, -0.0001044900000000, 0.0001098400000000 ] - [ -0.0011779300000000, -0.0000801100000000, 0.0005735900000000 ] - [ -0.0005667600000000, 0.0000627900000000, 0.0003527800000000 ] - [ 0.0007696300000000, 0.0001195300000000, -0.0003641300000000 ] - [ 0.0005760000000000, -0.0001752300000000, -0.0006719500000000 ] - [ 0.0036637700000000, -0.0002524900000000, -0.0005237300000000 ] - [ 0.0006012700000000, -0.0003018900000000, 0.0002274300000000 ] - [ -0.0002837700000000, 0.0002088200000000, 0.0002956800000000 ] - [ -0.0001242000000000, -0.0002043200000000, -0.0001873500000000 ] - [ -0.0033276400000000, 0.0035725300000000, -0.0005814700000000 ] - [ 0.0024904100000000, 0.0005595100000000, 0.0004327000000000 ] - [ 0.0044196800000000, 0.0001751600000000, -0.0035149900000000 ] - [ -0.0008931500000000, -0.0006108200000000, 0.0010100100000000 ] - [ 0.0005259700000000, -0.0009261700000000, -0.0005756000000000 ] - [ 0.0004912100000000, -0.0002111000000000, -0.0004493300000000 ] - [ 0.0010664000000000, 0.0025219200000000, -0.0006995200000000 ] - [ 0.0008204400000000, -0.0022641300000000, -0.0000382400000000 ] - [ 0.0007728000000000, -0.0009386000000000, -0.0013600000000000 ] - [ 0.0006714500000000, 0.0020729400000000, 0.0003508000000000 ] - [ -0.0010112400000000, -0.0000729200000000, 0.0001764000000000 ] - [ 0.0004225900000000, 0.0001129500000000, -0.0004785700000000 ] - [ -0.0046342600000000, 0.0001664200000000, 0.0011898800000000 ] - [ 0.0019608000000000, -0.0004025200000000, -0.0011620500000000 ] - [ -0.0031058600000000, 0.0011690300000000, -0.0022750700000000 ] - [ 0.0024488200000000, -0.0008360100000000, 0.0015406700000000 ] - [ -0.0007970500000000, -0.0000907800000000, 0.0000691100000000 ] - [ 0.0003207900000000, 0.0001439600000000, 0.0004949800000000 ] - [ -0.0001465900000000, 0.0002614100000000, -0.0004815800000000 ] - [ 0.0007566100000000, -0.0002452700000000, 0.0000830700000000 ] - [ -0.0013134800000000, -0.0007380500000000, -0.0012313800000000 ] - [ 0.0019758600000000, 0.0007245800000000, 0.0008631100000000 ] - [ 0.0013112800000000, 0.0006679200000000, -0.0012942500000000 ] - [ -0.0007772500000000, -0.0011000100000000, 0.0023946600000000 ] - [ 0.0004616500000000, -0.0002134800000000, -0.0001654800000000 ] - [ 0.0000155700000000, 0.0002441000000000, 0.0005637800000000 ] - [ -0.0011337600000000, -0.0001922900000000, 0.0004447300000000 ] - [ -0.0000407200000000, -0.0006095600000000, 0.0005834700000000 ] - [ -0.0012197800000000, -0.0005735300000000, 0.0008132500000000 ] - [ 0.0002222200000000, -0.0004819600000000, 0.0004971800000000 ] - [ -0.0007539500000000, 0.0007521000000000, 0.0005251500000000 ] - [ -0.0002611500000000, 0.0005485700000000, 0.0005089800000000 ] - [ -0.0016948500000000, 0.0001671500000000, 0.0007512900000000 ] - [ 0.0004331100000000, 0.0004969600000000, 0.0005107100000000 ] - [ -0.0005228700000000, 0.0003119700000000, 0.0001096000000000 ] - [ 0.0009462100000000, -0.0001417400000000, 0.0000142300000000 ] - [ -0.0001107900000000, -0.0001018500000000, -0.0001465200000000 ] - [ 0.0005679800000000, 0.0001147600000000, -0.0000592100000000 ] - [ -0.0028562100000000, -0.0006758400000000, 0.0013229300000000 ] - [ 0.0003961600000000, 0.0001738600000000, 0.0002572100000000 ] - [ -0.0011164400000000, 0.0001594100000000, 0.0005424900000000 ] - [ -0.0002067000000000, -0.0001176200000000, 0.0004172900000000 ] - [ 0.0008759700000000, 0.0000738000000000, -0.0003482900000000 ] - [ 0.0008527000000000, -0.0000193000000000, -0.0006449900000000 ] - [ 0.0014805800000000, -0.0003534000000000, 0.0021339600000000 ] - [ 0.0022492000000000, -0.0000148500000000, -0.0032143400000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0022008100000000, -0.0400183900000000, -0.0157918600000000 ] - [ 0.0003489700000000, -0.0012604000000000, 0.0001606100000000 ] - [ 0.0003814600000000, 0.0005946200000000, -0.0000633200000000 ] - [ 0.0003664800000000, 0.0003090200000000, -0.0001156600000000 ] - [ 0.0004711300000000, 0.0067787800000000, -0.0003173400000000 ] - [ 0.0003632300000000, 0.0002480900000000, -0.0000638600000000 ] - [ 0.0003671000000000, 0.0043657600000000, 0.0001120900000000 ] - [ 0.0003686900000000, 0.0006954500000000, 0.0000753100000000 ] - [ 0.0001473800000000, 0.0001262800000000, 0.0002445300000000 ] - [ -0.0008665200000000, 0.0000892100000000, 0.0002574700000000 ] - [ -0.0005698400000000, 0.0001279800000000, -0.0001706500000000 ] - [ -0.0002279000000000, 0.0000910000000000, -0.0002019400000000 ] - [ -0.0003387600000000, 0.0008016600000000, 0.0001194700000000 ] - [ -0.0003687200000000, 0.0008240700000000, 0.0001226000000000 ] - [ -0.0001117900000000, -0.0010600200000000, -0.0000712000000000 ] - [ -0.0007082500000000, -0.0010168400000000, -0.0000871400000000 ] - [ 0.0060717300000000, -0.0015747800000000, 0.0004360000000000 ] - [ -0.0025851600000000, -0.0017606200000000, 0.0002500300000000 ] - [ -0.0000256000000000, 0.0020795600000000, 0.0012724000000000 ] - [ 0.0005256300000000, 0.0024058400000000, 0.0014497600000000 ] - [ 0.0002149500000000, 0.0024110700000000, -0.0011539400000000 ] - [ -0.0004660000000000, 0.0010013800000000, -0.0013222400000000 ] - [ -0.0012863600000000, -0.0019855500000000, 0.0050334900000000 ] - [ 0.0003418400000000, -0.0010079300000000, -0.0003234400000000 ] - [ 0.0012992400000000, 0.0021263200000000, 0.0000538200000000 ] - [ 0.0001389500000000, 0.0027734200000000, -0.0000335200000000 ] - [ -0.0042518700000000, -0.0015613700000000, 0.0041937800000000 ] - [ 0.0109152000000000, -0.0003657900000000, 0.0062852200000000 ] - [ -0.0027456600000000, -0.0021287800000000, -0.0011194800000000 ] - [ -0.0003278200000000, -0.0011263400000000, -0.0006617400000000 ] - [ -0.0006925500000000, 0.0021781500000000, -0.0003287000000000 ] - [ -0.0007734000000000, 0.0011334300000000, -0.0002919300000000 ] - [ 0.0006476900000000, 0.0002276900000000, 0.0002818800000000 ] - [ -0.0006603400000000, 0.0001659600000000, 0.0004019500000000 ] - [ -0.0047684800000000, 0.0000303000000000, -0.0044346400000000 ] - [ 0.0061906900000000, -0.0003265900000000, -0.0028188700000000 ] - [ -0.0012015000000000, 0.0006863800000000, 0.0099254100000000 ] - [ 0.0000998000000000, -0.0001469000000000, -0.0002968800000000 ] - [ 0.0000186300000000, 0.0002437100000000, -0.0008477100000000 ] - [ -0.0000245600000000, 0.0001464600000000, -0.0003317700000000 ] - [ 0.0013805500000000, 0.0110972500000000, 0.0071763200000000 ] - [ -0.0008267800000000, 0.0003634700000000, 0.0005789600000000 ] - [ -0.0008748500000000, -0.0007080600000000, 0.0009373000000000 ] - [ -0.0008756700000000, -0.0003773200000000, 0.0005872200000000 ] - [ 0.0002783500000000, -0.0002372500000000, -0.0003874800000000 ] - [ 0.0011747400000000, -0.0006793500000000, -0.0005663000000000 ] - [ 0.0040500100000000, 0.0003772800000000, -0.0004702600000000 ] - [ -0.0005109700000000, 0.0032108000000000, -0.0011439100000000 ] - [ -0.0007209600000000, -0.0006942000000000, 0.0000866300000000 ] - [ 0.0000701500000000, -0.0003554800000000, 0.0001527600000000 ] - [ -0.0029972900000000, 0.0063724000000000, -0.0009424800000000 ] - [ -0.0032370500000000, 0.0005493600000000, -0.0012549400000000 ] - [ -0.0006852000000000, 0.0034177200000000, -0.0012150300000000 ] - [ 0.0005164900000000, 0.0051145900000000, -0.0010401500000000 ] - [ 0.0006359900000000, -0.0021379300000000, -0.0002497400000000 ] - [ 0.0006872500000000, -0.0023269200000000, -0.0002585400000000 ] - [ -0.0006584600000000, 0.0001826500000000, -0.0003832600000000 ] - [ 0.0021705900000000, -0.0002513700000000, 0.0003468700000000 ] - [ 0.0008662200000000, -0.0011097900000000, -0.0013044800000000 ] - [ -0.0004603800000000, -0.0016642000000000, -0.0013396600000000 ] - [ -0.0001197700000000, -0.0010662300000000, -0.0000005900000000 ] - [ -0.0002967200000000, -0.0004983400000000, -0.0000254300000000 ] - [ -0.0006112100000000, 0.0038714000000000, -0.0007030400000000 ] - [ -0.0002412600000000, 0.0005373200000000, -0.0007740000000000 ] - [ -0.0018459500000000, 0.0007880000000000, 0.0038665400000000 ] - [ 0.0002901000000000, 0.0005271200000000, 0.0003799700000000 ] - [ -0.0001846800000000, -0.0008788800000000, -0.0000299400000000 ] - [ -0.0005293900000000, -0.0005807100000000, 0.0000365800000000 ] - [ -0.0000667100000000, -0.0007397400000000, -0.0003179900000000 ] - [ 0.0005713700000000, -0.0005976800000000, -0.0000550100000000 ] - [ 0.0011615200000000, 0.0006499900000000, -0.0013197500000000 ] - [ -0.0004780800000000, 0.0006783300000000, -0.0005590300000000 ] - [ -0.0014957800000000, 0.0005630800000000, 0.0006203900000000 ] - [ 0.0010223500000000, 0.0006441800000000, 0.0000254100000000 ] - [ 0.0004346100000000, -0.0005688700000000, 0.0000168100000000 ] - [ 0.0002473100000000, -0.0007256300000000, 0.0000231800000000 ] - [ -0.0004158600000000, -0.0025053500000000, 0.0002033000000000 ] - [ -0.0006334600000000, -0.0010511600000000, 0.0005081000000000 ] - [ -0.0003840000000000, -0.0011224100000000, -0.0005657800000000 ] - [ -0.0004861500000000, -0.0005385200000000, 0.0005355600000000 ] - [ -0.0003927800000000, -0.0011576400000000, 0.0008598600000000 ] - [ -0.0003563600000000, -0.0004743800000000, 0.0007297000000000 ] - [ -0.0004662700000000, 0.0046683900000000, -0.0010984300000000 ] - [ -0.0007780300000000, 0.0020693600000000, 0.0003060600000000 ] - [ -0.0013328900000000, 0.0003704900000000, -0.0040048900000000 ] - [ 0.0003711000000000, 0.0002581400000000, -0.0001756100000000 ] - [ 0.0003418100000000, -0.0003875300000000, 0.0002091200000000 ] - [ 0.0002233500000000, -0.0002600900000000, 0.0000450300000000 ] - [ 0.0020896800000000, 0.0004196300000000, -0.0032167700000000 ] - [ -0.0008247900000000, 0.0002516500000000, 0.0005155300000000 ] - [ -0.0007598000000000, -0.0003981200000000, 0.0007544100000000 ] - [ -0.0006448400000000, -0.0002557000000000, 0.0006021400000000 ] - [ 0.0006740300000000, -0.0004045000000000, -0.0005251700000000 ] - [ 0.0010506200000000, -0.0002772500000000, -0.0006866100000000 ] - [ 0.0015816600000000, 0.0003438600000000, 0.0022865800000000 ] - [ -0.0007744200000000, 0.0003828200000000, 0.0023959500000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0027361900000000, 0.0397014800000000, 0.0152170500000000 ] - [ 0.0003883500000000, 0.0007813500000000, -0.0003664100000000 ] - [ 0.0003561600000000, -0.0010703300000000, -0.0001420000000000 ] - [ 0.0003704600000000, -0.0007872900000000, -0.0000893800000000 ] - [ 0.0002696300000000, -0.0062217800000000, 0.0000966400000000 ] - [ 0.0003733600000000, 0.0002255000000000, -0.0001604000000000 ] - [ 0.0003701400000000, -0.0039438500000000, -0.0003387000000000 ] - [ 0.0003682700000000, -0.0002181300000000, -0.0002994700000000 ] - [ -0.0008851000000000, -0.0006051600000000, -0.0000203100000000 ] - [ 0.0001296900000000, -0.0005681700000000, -0.0000331400000000 ] - [ -0.0001670000000000, -0.0006031800000000, 0.0003946100000000 ] - [ -0.0005097300000000, -0.0005661200000000, 0.0004266200000000 ] - [ -0.0003979100000000, -0.0003231000000000, 0.0000852900000000 ] - [ -0.0003688600000000, -0.0003452800000000, 0.0000823000000000 ] - [ -0.0006269800000000, 0.0015391300000000, 0.0002743200000000 ] - [ -0.0000273600000000, 0.0014956200000000, 0.0002905600000000 ] - [ -0.0058231400000000, 0.0015508800000000, 0.0015067800000000 ] - [ 0.0028167900000000, 0.0017149200000000, 0.0016947200000000 ] - [ 0.0002680100000000, -0.0020782700000000, 0.0006753100000000 ] - [ -0.0002878800000000, -0.0024045500000000, 0.0004968000000000 ] - [ -0.0004535100000000, -0.0024145200000000, -0.0008024400000000 ] - [ 0.0002225500000000, -0.0010047900000000, -0.0006291800000000 ] - [ 0.0010401000000000, 0.0019885700000000, -0.0069787200000000 ] - [ -0.0005804900000000, 0.0010097600000000, -0.0016238900000000 ] - [ 0.0001797700000000, -0.0021249100000000, 0.0005909000000000 ] - [ 0.0013325000000000, -0.0027640300000000, 0.0006783500000000 ] - [ 0.0057402700000000, 0.0015813700000000, -0.0035486600000000 ] - [ -0.0094900600000000, 0.0004030100000000, -0.0056692000000000 ] - [ 0.0012713800000000, 0.0021175600000000, 0.0004658300000000 ] - [ -0.0011461500000000, 0.0011222900000000, 0.0000159800000000 ] - [ -0.0007830700000000, -0.0021736000000000, -0.0003191100000000 ] - [ -0.0007015900000000, -0.0011307400000000, -0.0003573300000000 ] - [ -0.0005889800000000, -0.0002282100000000, -0.0000712500000000 ] - [ 0.0007096600000000, -0.0001664800000000, -0.0001930500000000 ] - [ 0.0048184800000000, -0.0000479400000000, 0.0046228000000000 ] - [ -0.0061314800000000, 0.0003090800000000, 0.0030198900000000 ] - [ 0.0011736500000000, -0.0006598300000000, -0.0101462200000000 ] - [ -0.0001544200000000, 0.0001461100000000, 0.0000920200000000 ] - [ -0.0000721900000000, -0.0002442400000000, 0.0006507500000000 ] - [ -0.0000311900000000, -0.0001466400000000, 0.0001273700000000 ] - [ -0.0029995300000000, -0.0107143000000000, -0.0057754100000000 ] - [ -0.0008731000000000, -0.0003612100000000, 0.0003128900000000 ] - [ -0.0008252200000000, 0.0007108300000000, -0.0000499500000000 ] - [ -0.0008241900000000, 0.0003772800000000, 0.0003036000000000 ] - [ 0.0010133700000000, 0.0002383300000000, -0.0005604500000000 ] - [ 0.0001231700000000, 0.0006774300000000, -0.0003825100000000 ] - [ -0.0027540700000000, -0.0003688200000000, -0.0004796800000000 ] - [ 0.0016469300000000, -0.0033560800000000, 0.0002788300000000 ] - [ 0.0002435800000000, 0.0006915100000000, 0.0001306300000000 ] - [ -0.0005399300000000, 0.0003545400000000, 0.0000662700000000 ] - [ 0.0028182000000000, -0.0066271200000000, 0.0012561300000000 ] - [ 0.0027701800000000, -0.0005478700000000, 0.0014743000000000 ] - [ 0.0017255200000000, -0.0045860500000000, 0.0001857300000000 ] - [ 0.0005059300000000, -0.0062851900000000, 0.0000143600000000 ] - [ 0.0003922900000000, 0.0009627000000000, -0.0007717700000000 ] - [ 0.0003438400000000, 0.0011509700000000, -0.0007614000000000 ] - [ 0.0016832700000000, 0.0009941600000000, -0.0006372200000000 ] - [ -0.0011235200000000, 0.0014238000000000, -0.0013616600000000 ] - [ 0.0001611500000000, 0.0022808400000000, 0.0002798700000000 ] - [ 0.0014925300000000, 0.0028355500000000, 0.0003149400000000 ] - [ -0.0003629800000000, 0.0010629200000000, -0.0003940200000000 ] - [ -0.0001847500000000, 0.0004980700000000, -0.0003723800000000 ] - [ 0.0000958300000000, -0.0040482700000000, 0.0001190700000000 ] - [ -0.0002405800000000, -0.0005399800000000, 0.0003737200000000 ] - [ 0.0013788600000000, -0.0007415400000000, -0.0033303700000000 ] - [ -0.0007722800000000, -0.0005190700000000, 0.0001753300000000 ] - [ -0.0002959900000000, 0.0008782700000000, 0.0005889400000000 ] - [ 0.0000515900000000, 0.0005797500000000, 0.0005233700000000 ] - [ 0.0005449500000000, 0.0007398500000000, -0.0002382300000000 ] - [ -0.0000892800000000, 0.0005965100000000, -0.0005011300000000 ] - [ -0.0006834700000000, -0.0006543300000000, 0.0007638700000000 ] - [ 0.0009560300000000, -0.0006827300000000, -0.0000012000000000 ] - [ 0.0019754700000000, -0.0005606600000000, -0.0002277200000000 ] - [ -0.0005395400000000, -0.0006364000000000, 0.0003695500000000 ] - [ 0.0000452500000000, 0.0005674100000000, 0.0003795700000000 ] - [ 0.0002344400000000, 0.0007240300000000, 0.0003735900000000 ] - [ -0.0006135500000000, 0.0013372200000000, 0.0008250300000000 ] - [ -0.0003944300000000, -0.0001181900000000, 0.0005188800000000 ] - [ -0.0006450900000000, -0.0000578700000000, 0.0015846900000000 ] - [ -0.0005426500000000, -0.0006370600000000, 0.0004908000000000 ] - [ -0.0006361200000000, 0.0023304000000000, 0.0001638200000000 ] - [ -0.0006729900000000, 0.0016475000000000, 0.0002905500000000 ] - [ -0.0005641500000000, -0.0034991200000000, 0.0021214600000000 ] - [ -0.0002510400000000, -0.0008971600000000, 0.0007149400000000 ] - [ 0.0018080900000000, -0.0003803500000000, 0.0037956000000000 ] - [ 0.0001015600000000, -0.0002582500000000, -0.0000445000000000 ] - [ 0.0001282400000000, 0.0003857000000000, -0.0004313700000000 ] - [ 0.0002501500000000, 0.0002589200000000, -0.0002650000000000 ] - [ -0.0033883500000000, -0.0004203100000000, 0.0041625700000000 ] - [ -0.0004691400000000, -0.0002525700000000, 0.0004309900000000 ] - [ -0.0005344300000000, 0.0003956500000000, 0.0001906800000000 ] - [ -0.0006483100000000, 0.0002535500000000, 0.0003440200000000 ] - [ 0.0010256700000000, 0.0004036100000000, -0.0003706000000000 ] - [ 0.0006511100000000, 0.0002763100000000, -0.0002093100000000 ] - [ 0.0001157500000000, -0.0003467300000000, -0.0031812800000000 ] - [ 0.0024773700000000, -0.0003818900000000, -0.0032874900000000 ]- atom: 1 displacement: [ -0.0001900811396426, 0.0000000000000000, 0.0099981932948084 ] forces: - [ -0.0069134200000000, -0.0158557500000000, -0.0247166000000000 ] - [ 0.0003698200000000, 0.0000237100000000, -0.0006543300000000 ] - [ 0.0003526700000000, -0.0002008800000000, -0.0002442200000000 ] - [ 0.0003800900000000, -0.0002523100000000, -0.0001852500000000 ] - [ 0.0003662100000000, 0.0004357100000000, -0.0021765900000000 ] - [ 0.0003484200000000, 0.0001895200000000, -0.0003681100000000 ] - [ 0.0003315400000000, 0.0000199000000000, -0.0014926700000000 ] - [ 0.0003736200000000, 0.0000516600000000, -0.0003649500000000 ] - [ -0.0000205300000000, 0.0000408000000000, 0.0006111000000000 ] - [ -0.0007158000000000, 0.0000794700000000, 0.0006229100000000 ] - [ -0.0003739100000000, -0.0003616900000000, 0.0006040100000000 ] - [ -0.0003262900000000, -0.0003934400000000, 0.0006302800000000 ] - [ -0.0003597000000000, 0.0002563300000000, 0.0002111600000000 ] - [ -0.0003739100000000, 0.0002601300000000, 0.0002094000000000 ] - [ 0.0001587000000000, 0.0000621400000000, 0.0012577100000000 ] - [ -0.0008442900000000, 0.0000566700000000, 0.0014155900000000 ] - [ -0.0054556900000000, -0.0018973600000000, 0.0010739200000000 ] - [ 0.0024416100000000, -0.0026592800000000, 0.0021458300000000 ] - [ -0.0002703500000000, 0.0000300400000000, 0.0007734500000000 ] - [ 0.0002804700000000, 0.0003951300000000, 0.0010706800000000 ] - [ 0.0000613400000000, -0.0002219100000000, -0.0006321300000000 ] - [ -0.0000524900000000, -0.0001338600000000, -0.0008775400000000 ] - [ -0.0016052000000000, 0.0022604000000000, 0.0058455600000000 ] - [ 0.0005696800000000, 0.0001369700000000, -0.0006681100000000 ] - [ 0.0007534700000000, -0.0006543400000000, -0.0001255800000000 ] - [ 0.0007464800000000, -0.0004807600000000, -0.0000802300000000 ] - [ -0.0018505800000000, 0.0026627100000000, -0.0024218100000000 ] - [ 0.0084800200000000, 0.0051760000000000, -0.0036120000000000 ] - [ 0.0001271200000000, -0.0019665600000000, 0.0091657200000000 ] - [ -0.0009990400000000, -0.0000801700000000, 0.0010552500000000 ] - [ -0.0007636400000000, 0.0007910400000000, 0.0002158300000000 ] - [ -0.0007362100000000, 0.0000745200000000, -0.0000358600000000 ] - [ 0.0003269600000000, 0.0001393800000000, -0.0003849900000000 ] - [ -0.0003128800000000, 0.0000911900000000, -0.0002283300000000 ] - [ 0.0028319200000000, -0.0014157800000000, -0.0010455400000000 ] - [ -0.0043500600000000, -0.0005762700000000, 0.0009281900000000 ] - [ 0.0002456400000000, 0.0028733800000000, 0.0128078200000000 ] - [ 0.0000514700000000, 0.0000528300000000, -0.0000286700000000 ] - [ -0.0000097000000000, -0.0001193400000000, 0.0003757400000000 ] - [ -0.0000122800000000, -0.0000468200000000, 0.0000896200000000 ] - [ 0.0013263900000000, 0.0083313700000000, 0.0067966500000000 ] - [ -0.0007543200000000, -0.0001038400000000, 0.0004657600000000 ] - [ -0.0008164200000000, 0.0001972600000000, 0.0002120700000000 ] - [ -0.0008332400000000, 0.0000954000000000, 0.0003465800000000 ] - [ 0.0004557800000000, 0.0000640500000000, -0.0002063200000000 ] - [ 0.0008512900000000, -0.0001508600000000, -0.0002119800000000 ] - [ -0.0006240700000000, -0.0002294800000000, 0.0003304700000000 ] - [ 0.0011041400000000, -0.0002660800000000, 0.0020758100000000 ] - [ -0.0003335500000000, -0.0000911400000000, 0.0004352800000000 ] - [ -0.0000751000000000, 0.0000856300000000, 0.0004287800000000 ] - [ 0.0006348900000000, -0.0005771200000000, 0.0027143700000000 ] - [ 0.0019240700000000, -0.0005314400000000, 0.0017432800000000 ] - [ 0.0025659000000000, -0.0012567000000000, 0.0004371400000000 ] - [ -0.0004036100000000, -0.0007613200000000, 0.0018415000000000 ] - [ 0.0005637200000000, -0.0006120100000000, -0.0003946700000000 ] - [ 0.0005186400000000, -0.0007488600000000, -0.0004104700000000 ] - [ 0.0012940800000000, 0.0015067800000000, 0.0002334800000000 ] - [ 0.0003210100000000, 0.0017051200000000, -0.0000605200000000 ] - [ 0.0005449900000000, 0.0008843400000000, -0.0000171600000000 ] - [ -0.0000188400000000, 0.0001859100000000, 0.0001522900000000 ] - [ -0.0002531400000000, 0.0001609800000000, -0.0002352500000000 ] - [ -0.0001935500000000, 0.0001157200000000, -0.0001999300000000 ] - [ -0.0011092900000000, 0.0005263200000000, 0.0025729900000000 ] - [ -0.0001405100000000, -0.0002306800000000, 0.0000571800000000 ] - [ 0.0016389000000000, 0.0025722800000000, -0.0023598500000000 ] - [ -0.0008315800000000, 0.0003524100000000, -0.0001974400000000 ] - [ -0.0000098900000000, -0.0002510500000000, 0.0003348100000000 ] - [ -0.0003485500000000, -0.0000481800000000, 0.0002595600000000 ] - [ 0.0001848300000000, 0.0001761700000000, -0.0004311300000000 ] - [ 0.0001693100000000, 0.0000828600000000, -0.0004024600000000 ] - [ 0.0015195300000000, -0.0006226200000000, -0.0009638600000000 ] - [ -0.0008492700000000, -0.0002429500000000, -0.0008674000000000 ] - [ 0.0014679900000000, 0.0000985900000000, -0.0009971900000000 ] - [ 0.0001230100000000, 0.0005348800000000, -0.0012805200000000 ] - [ 0.0003220300000000, -0.0000323500000000, 0.0001867100000000 ] - [ 0.0001508800000000, -0.0001411200000000, 0.0001553200000000 ] - [ -0.0007058100000000, -0.0007319000000000, -0.0006606000000000 ] - [ -0.0004836700000000, -0.0004452800000000, 0.0002796700000000 ] - [ -0.0005274500000000, -0.0016304700000000, -0.0010608600000000 ] - [ -0.0006718300000000, -0.0008010700000000, 0.0002581900000000 ] - [ -0.0005408900000000, 0.0005842100000000, 0.0003774100000000 ] - [ -0.0005440700000000, 0.0006762900000000, 0.0004120900000000 ] - [ -0.0005902200000000, 0.0015560200000000, -0.0026272900000000 ] - [ -0.0005891000000000, 0.0005793100000000, 0.0001233800000000 ] - [ -0.0017652200000000, 0.0000184600000000, -0.0048416400000000 ] - [ 0.0002387200000000, -0.0000479800000000, -0.0005261600000000 ] - [ 0.0002119200000000, -0.0000477900000000, -0.0004191800000000 ] - [ 0.0002051300000000, 0.0000277400000000, -0.0002700100000000 ] - [ 0.0014320700000000, -0.0003355300000000, -0.0037686300000000 ] - [ -0.0007994300000000, -0.0000569000000000, 0.0001342600000000 ] - [ -0.0006339600000000, 0.0000013000000000, 0.0002036400000000 ] - [ -0.0006563000000000, 0.0000327500000000, 0.0003443000000000 ] - [ 0.0006964800000000, -0.0002399800000000, -0.0001769300000000 ] - [ 0.0009238100000000, -0.0001465800000000, -0.0002825400000000 ] - [ -0.0001228800000000, 0.0009671000000000, 0.0002295000000000 ] - [ 0.0015849700000000, 0.0004189000000000, -0.0010387700000000 ]- atom: 1 displacement: [ 0.0001900811396426, 0.0000000000000000, -0.0099981932948084 ] forces: - [ 0.0076688100000000, 0.0150604000000000, 0.0244480500000000 ] - [ 0.0003678400000000, -0.0005034800000000, 0.0004494400000000 ] - [ 0.0003846500000000, -0.0002765300000000, 0.0000394500000000 ] - [ 0.0003573900000000, -0.0002253300000000, -0.0000194200000000 ] - [ 0.0003701700000000, 0.0000169000000000, 0.0019540600000000 ] - [ 0.0003892900000000, 0.0002861400000000, 0.0001438000000000 ] - [ 0.0004062800000000, 0.0004690800000000, 0.0012683100000000 ] - [ 0.0003638200000000, 0.0004255800000000, 0.0001416100000000 ] - [ -0.0007158300000000, -0.0005153100000000, -0.0003876600000000 ] - [ -0.0000234900000000, -0.0005528800000000, -0.0003996700000000 ] - [ -0.0003621100000000, -0.0001156400000000, -0.0003812600000000 ] - [ -0.0004126800000000, -0.0000829700000000, -0.0004070900000000 ] - [ -0.0003773000000000, 0.0002225200000000, -0.0000070300000000 ] - [ -0.0003639700000000, 0.0002188300000000, -0.0000052100000000 ] - [ -0.0008897600000000, 0.0004164400000000, -0.0010512200000000 ] - [ 0.0000986900000000, 0.0004203100000000, -0.0012087200000000 ] - [ 0.0057263000000000, 0.0018998600000000, 0.0008899000000000 ] - [ -0.0022155800000000, 0.0026506700000000, -0.0001727100000000 ] - [ 0.0005117100000000, -0.0000280100000000, 0.0011775300000000 ] - [ -0.0000410700000000, -0.0003922000000000, 0.0008804300000000 ] - [ -0.0003003300000000, 0.0002281200000000, -0.0013144700000000 ] - [ -0.0001868500000000, 0.0001346700000000, -0.0010711900000000 ] - [ 0.0013577500000000, -0.0023241800000000, -0.0078086600000000 ] - [ -0.0008082000000000, -0.0001382400000000, -0.0012785200000000 ] - [ 0.0007231600000000, 0.0006564500000000, 0.0007725800000000 ] - [ 0.0007280900000000, 0.0004793900000000, 0.0007282100000000 ] - [ 0.0033283300000000, -0.0026626200000000, 0.0031002100000000 ] - [ -0.0070111500000000, -0.0051716800000000, 0.0043044900000000 ] - [ -0.0016008200000000, 0.0020004100000000, -0.0098404800000000 ] - [ -0.0004734600000000, 0.0000798600000000, -0.0016959900000000 ] - [ -0.0007122500000000, -0.0007923000000000, -0.0008608000000000 ] - [ -0.0007384200000000, -0.0000740600000000, -0.0006111200000000 ] - [ -0.0002738700000000, -0.0001392700000000, 0.0005923400000000 ] - [ 0.0003669200000000, -0.0000908900000000, 0.0004337800000000 ] - [ -0.0027878700000000, 0.0014088900000000, 0.0011888400000000 ] - [ 0.0044175300000000, 0.0005636300000000, -0.0007487100000000 ] - [ -0.0002610700000000, -0.0027968300000000, -0.0130264600000000 ] - [ -0.0001049200000000, -0.0000528900000000, -0.0001835400000000 ] - [ -0.0000424800000000, 0.0001190400000000, -0.0005853800000000 ] - [ -0.0000422000000000, 0.0000471200000000, -0.0002986800000000 ] - [ -0.0029383400000000, -0.0078777800000000, -0.0055363600000000 ] - [ -0.0009461400000000, 0.0001056100000000, 0.0004289200000000 ] - [ -0.0008838800000000, -0.0001968800000000, 0.0006811500000000 ] - [ -0.0008671100000000, -0.0000948400000000, 0.0005443500000000 ] - [ 0.0008420600000000, -0.0000629500000000, -0.0007418100000000 ] - [ 0.0004454100000000, 0.0001526200000000, -0.0007348700000000 ] - [ 0.0019366400000000, 0.0002326100000000, -0.0012716000000000 ] - [ 0.0001510100000000, 0.0002332200000000, -0.0030067200000000 ] - [ -0.0001407400000000, 0.0000919300000000, -0.0002159100000000 ] - [ -0.0003994200000000, -0.0000851700000000, -0.0002084400000000 ] - [ -0.0011130000000000, 0.0005892700000000, -0.0024966300000000 ] - [ -0.0024065500000000, 0.0005321200000000, -0.0015256300000000 ] - [ -0.0015375100000000, 0.0000883500000000, -0.0014773500000000 ] - [ 0.0013866300000000, -0.0004044800000000, -0.0028945700000000 ] - [ 0.0004646100000000, -0.0005629400000000, -0.0006276400000000 ] - [ 0.0005115200000000, -0.0004266100000000, -0.0006105500000000 ] - [ -0.0002690500000000, -0.0003331800000000, -0.0012624200000000 ] - [ 0.0007070400000000, -0.0005268300000000, -0.0009707800000000 ] - [ 0.0004849300000000, 0.0002872300000000, -0.0010106200000000 ] - [ 0.0010477400000000, 0.0009856600000000, -0.0011819300000000 ] - [ -0.0002279300000000, -0.0001617800000000, -0.0001666600000000 ] - [ -0.0002889000000000, -0.0001159100000000, -0.0001986700000000 ] - [ 0.0005965900000000, -0.0007075000000000, -0.0031699600000000 ] - [ -0.0003430500000000, 0.0002306900000000, -0.0004599300000000 ] - [ -0.0021128400000000, -0.0025529800000000, 0.0028512900000000 ] - [ 0.0003496000000000, -0.0003482700000000, 0.0007486400000000 ] - [ -0.0004701200000000, 0.0002511400000000, 0.0002194000000000 ] - [ -0.0001302800000000, 0.0000480100000000, 0.0002979800000000 ] - [ 0.0002921600000000, -0.0001777300000000, -0.0001269600000000 ] - [ 0.0003088400000000, -0.0000831500000000, -0.0001567300000000 ] - [ -0.0010502600000000, 0.0006322000000000, 0.0004044800000000 ] - [ 0.0013277700000000, 0.0002423800000000, 0.0003055600000000 ] - [ -0.0009929400000000, -0.0000981400000000, 0.0013894600000000 ] - [ 0.0003706100000000, -0.0005369100000000, 0.0016698800000000 ] - [ 0.0001587400000000, 0.0000323600000000, 0.0002083300000000 ] - [ 0.0003329900000000, 0.0001410000000000, 0.0002400500000000 ] - [ -0.0003243500000000, -0.0004478300000000, 0.0016842700000000 ] - [ -0.0005456800000000, -0.0007288700000000, 0.0007450300000000 ] - [ -0.0004992600000000, 0.0004610600000000, 0.0020775800000000 ] - [ -0.0003572800000000, -0.0003712400000000, 0.0007682000000000 ] - [ -0.0004877600000000, 0.0005871400000000, 0.0006446200000000 ] - [ -0.0004858800000000, 0.0004970500000000, 0.0006076700000000 ] - [ -0.0004406500000000, -0.0003750700000000, 0.0036520600000000 ] - [ -0.0004412500000000, 0.0005961400000000, 0.0008963900000000 ] - [ 0.0022450900000000, -0.0000316600000000, 0.0046425100000000 ] - [ 0.0002377400000000, 0.0000475300000000, 0.0003063600000000 ] - [ 0.0002619500000000, 0.0000478100000000, 0.0002016500000000 ] - [ 0.0002707000000000, -0.0000279300000000, 0.0000513500000000 ] - [ -0.0027499300000000, 0.0003227900000000, 0.0047201400000000 ] - [ -0.0004987700000000, 0.0000555900000000, 0.0008137800000000 ] - [ -0.0006655300000000, -0.0000024400000000, 0.0007461300000000 ] - [ -0.0006410600000000, -0.0000338200000000, 0.0006036900000000 ] - [ 0.0010036400000000, 0.0002387000000000, -0.0007150500000000 ] - [ 0.0007769000000000, 0.0001448900000000, -0.0006078000000000 ] - [ 0.0018115300000000, -0.0009579800000000, -0.0010941200000000 ] - [ 0.0001119800000000, -0.0004132300000000, 0.0001697500000000 ]- atom: 17 displacement: [ 0.0099998165048569, 0.0000000000000000, -0.0000605794452839 ] forces: - [ 0.0021767400000000, 0.0056895500000000, -0.0056431100000000 ] - [ 0.0041597300000000, -0.0029530400000000, 0.0023046700000000 ] - [ -0.0002701800000000, -0.0003874500000000, -0.0005085100000000 ] - [ 0.0009559700000000, 0.0001652000000000, 0.0000636400000000 ] - [ 0.0021767400000000, -0.0056895500000000, -0.0056431100000000 ] - [ 0.0041597300000000, 0.0029530400000000, 0.0023046700000000 ] - [ -0.0002701800000000, 0.0003874500000000, -0.0005085100000000 ] - [ 0.0009559700000000, -0.0001652000000000, 0.0000636400000000 ] - [ -0.0037466200000000, 0.0009605400000000, -0.0014759500000000 ] - [ 0.0022996000000000, -0.0006954600000000, 0.0008444200000000 ] - [ -0.0009985100000000, -0.0005728700000000, 0.0002740100000000 ] - [ 0.0003824100000000, 0.0001023300000000, 0.0001878300000000 ] - [ -0.0009985100000000, 0.0005728700000000, 0.0002740100000000 ] - [ 0.0003824100000000, -0.0001023300000000, 0.0001878300000000 ] - [ -0.0037466200000000, -0.0009605400000000, -0.0014759500000000 ] - [ 0.0022996000000000, 0.0006954600000000, 0.0008444200000000 ] - [ -0.3951409100000000, 0.0000000000000000, -0.0040695800000000 ] - [ 0.0156621000000000, 0.0000000000000000, -0.0029678600000000 ] - [ -0.0022026200000000, 0.0000000000000000, 0.0000976000000000 ] - [ 0.0019208200000000, 0.0000000000000000, 0.0010003200000000 ] - [ -0.0070064200000000, -0.0124527600000000, -0.0034160400000000 ] - [ 0.0045837100000000, 0.0044141100000000, -0.0012910000000000 ] - [ -0.0070064200000000, 0.0124527600000000, -0.0034160400000000 ] - [ 0.0045837100000000, -0.0044141100000000, -0.0012910000000000 ] - [ -0.0029377200000000, 0.0118607200000000, -0.0015887200000000 ] - [ 0.0054772000000000, -0.0026633900000000, -0.0000722200000000 ] - [ -0.0029377200000000, -0.0118607200000000, -0.0015887200000000 ] - [ 0.0054772000000000, 0.0026633900000000, -0.0000722200000000 ] - [ 0.0273636300000000, 0.0000000000000000, 0.0401418000000000 ] - [ 0.0259905800000000, 0.0000000000000000, -0.0188242900000000 ] - [ -0.0010903100000000, 0.0000000000000000, -0.0004281300000000 ] - [ -0.0002891000000000, 0.0000000000000000, -0.0001829000000000 ] - [ -0.0013546000000000, 0.0000478500000000, 0.0029532800000000 ] - [ 0.0020251700000000, -0.0000261000000000, 0.0002539800000000 ] - [ -0.0013546000000000, -0.0000478500000000, 0.0029532800000000 ] - [ 0.0020251700000000, 0.0000261000000000, 0.0002539800000000 ] - [ 0.0024921400000000, 0.0000000000000000, 0.0006682800000000 ] - [ 0.0028028200000000, 0.0000000000000000, 0.0006632700000000 ] - [ -0.0005488800000000, 0.0000000000000000, 0.0008056300000000 ] - [ 0.0004892500000000, 0.0000000000000000, -0.0001480200000000 ] - [ -0.0010989500000000, 0.0000000000000000, 0.0008461800000000 ] - [ -0.0023020100000000, 0.0000000000000000, -0.0000746700000000 ] - [ -0.0005481800000000, 0.0000000000000000, -0.0001314300000000 ] - [ -0.0010946300000000, 0.0000000000000000, 0.0004807000000000 ] - [ 0.0015025500000000, -0.0013252200000000, -0.0024384500000000 ] - [ -0.0006974700000000, 0.0006060400000000, 0.0000544200000000 ] - [ 0.0015025500000000, 0.0013252200000000, -0.0024384500000000 ] - [ -0.0006974700000000, -0.0006060400000000, 0.0000544200000000 ] - [ 0.0025915000000000, -0.0021408200000000, -0.0029518800000000 ] - [ -0.0017909200000000, 0.0000457100000000, -0.0001271700000000 ] - [ 0.0025915000000000, 0.0021408200000000, -0.0029518800000000 ] - [ -0.0017909200000000, -0.0000457100000000, -0.0001271700000000 ] - [ 0.0497617400000000, -0.0469968200000000, 0.0320979300000000 ] - [ -0.0044084100000000, -0.0018337200000000, 0.0000431200000000 ] - [ 0.0013402900000000, -0.0011887500000000, 0.0001091700000000 ] - [ -0.0003671500000000, -0.0000763800000000, -0.0005427200000000 ] - [ 0.0497617400000000, 0.0469968200000000, 0.0320979300000000 ] - [ -0.0044084100000000, 0.0018337200000000, 0.0000431200000000 ] - [ 0.0013402900000000, 0.0011887500000000, 0.0001091700000000 ] - [ -0.0003671500000000, 0.0000763800000000, -0.0005427200000000 ] - [ -0.0010588700000000, 0.0037010300000000, 0.0011993900000000 ] - [ -0.0026043900000000, -0.0023742800000000, 0.0003468300000000 ] - [ -0.0010588700000000, -0.0037010300000000, 0.0011993900000000 ] - [ -0.0026043900000000, 0.0023742800000000, 0.0003468300000000 ] - [ 0.1894777100000000, 0.0000000000000000, 0.0098270800000000 ] - [ -0.0122205700000000, 0.0000000000000000, 0.0007078500000000 ] - [ 0.0015353500000000, 0.0000000000000000, 0.0013045000000000 ] - [ -0.0016008400000000, 0.0000000000000000, -0.0001206700000000 ] - [ 0.0077194400000000, 0.0004999100000000, 0.0038785900000000 ] - [ -0.0035259000000000, -0.0000126300000000, -0.0009969000000000 ] - [ 0.0077194400000000, -0.0004999100000000, 0.0038785900000000 ] - [ -0.0035259000000000, 0.0000126300000000, -0.0009969000000000 ] - [ 0.0677887900000000, 0.0000000000000000, -0.0709101700000000 ] - [ -0.0109271600000000, 0.0000000000000000, 0.0019586500000000 ] - [ 0.0010521800000000, 0.0000000000000000, 0.0002829600000000 ] - [ -0.0008836200000000, 0.0000000000000000, 0.0005162700000000 ] - [ -0.0021271700000000, 0.0117989300000000, -0.0028969500000000 ] - [ -0.0040259600000000, -0.0044420700000000, 0.0013659200000000 ] - [ 0.0003790000000000, -0.0041967200000000, 0.0003324200000000 ] - [ -0.0009553500000000, 0.0011482200000000, 0.0008580400000000 ] - [ 0.0003790000000000, 0.0041967200000000, 0.0003324200000000 ] - [ -0.0009553500000000, -0.0011482200000000, 0.0008580400000000 ] - [ -0.0021271700000000, -0.0117989300000000, -0.0028969500000000 ] - [ -0.0040259600000000, 0.0044420700000000, 0.0013659200000000 ] - [ 0.0023320200000000, 0.0000000000000000, -0.0035352800000000 ] - [ -0.0025342000000000, 0.0000000000000000, -0.0006885800000000 ] - [ 0.0007440500000000, 0.0000000000000000, -0.0007866300000000 ] - [ -0.0002796700000000, 0.0000000000000000, 0.0000132300000000 ] - [ -0.0011489500000000, 0.0000000000000000, -0.0000373800000000 ] - [ -0.0027556000000000, 0.0000000000000000, 0.0020288000000000 ] - [ -0.0003541800000000, 0.0000000000000000, -0.0001192100000000 ] - [ -0.0008991200000000, 0.0000000000000000, 0.0006319300000000 ] - [ 0.0016433500000000, 0.0002938600000000, -0.0022496200000000 ] - [ 0.0000112600000000, 0.0001067500000000, -0.0004435600000000 ] - [ 0.0016433500000000, -0.0002938600000000, -0.0022496200000000 ] - [ 0.0000112600000000, -0.0001067500000000, -0.0004435600000000 ]- atom: 17 displacement: [ -0.0099998165048569, 0.0000000000000000, 0.0000605794452839 ] forces: - [ -0.0014583700000000, -0.0062106600000000, 0.0054710300000000 ] - [ -0.0034021700000000, 0.0024402600000000, -0.0024825300000000 ] - [ 0.0010126400000000, -0.0000888300000000, 0.0002952600000000 ] - [ -0.0002228700000000, -0.0006420300000000, -0.0002774500000000 ] - [ -0.0014583700000000, 0.0062106600000000, 0.0054710300000000 ] - [ -0.0034021700000000, -0.0024402600000000, -0.0024825300000000 ] - [ 0.0010126400000000, 0.0000888300000000, 0.0002952600000000 ] - [ -0.0002228700000000, 0.0006420300000000, -0.0002774500000000 ] - [ 0.0030080600000000, -0.0014384900000000, 0.0016987200000000 ] - [ -0.0030390000000000, 0.0002198300000000, -0.0006310200000000 ] - [ 0.0002598800000000, 0.0000981700000000, -0.0000605000000000 ] - [ -0.0011198600000000, -0.0005812300000000, 0.0000261600000000 ] - [ 0.0002598800000000, -0.0000981700000000, -0.0000605000000000 ] - [ -0.0011198600000000, 0.0005812300000000, 0.0000261600000000 ] - [ 0.0030080600000000, 0.0014384900000000, 0.0016987200000000 ] - [ -0.0030390000000000, -0.0002198300000000, -0.0006310200000000 ] - [ 0.4115351300000000, 0.0000000000000000, 0.0097203700000000 ] - [ -0.0153340000000000, 0.0000000000000000, 0.0049131400000000 ] - [ 0.0024487400000000, 0.0000000000000000, 0.0018596700000000 ] - [ -0.0016851000000000, 0.0000000000000000, 0.0009459200000000 ] - [ 0.0068084800000000, 0.0124838600000000, 0.0014654700000000 ] - [ -0.0048290000000000, -0.0043928900000000, -0.0006488800000000 ] - [ 0.0068084800000000, -0.0124838600000000, 0.0014654700000000 ] - [ -0.0048290000000000, 0.0043928900000000, -0.0006488800000000 ] - [ 0.0043804800000000, -0.0118604600000000, 0.0022268300000000 ] - [ -0.0040060600000000, 0.0026847800000000, 0.0007184700000000 ] - [ 0.0043804800000000, 0.0118604600000000, 0.0022268300000000 ] - [ -0.0040060600000000, -0.0026847800000000, 0.0007184700000000 ] - [ -0.0291068700000000, 0.0000000000000000, -0.0409776100000000 ] - [ -0.0273510300000000, 0.0000000000000000, 0.0179006700000000 ] - [ -0.0003803600000000, 0.0000000000000000, -0.0002178300000000 ] - [ -0.0011927600000000, 0.0000000000000000, -0.0004637500000000 ] - [ 0.0014074400000000, -0.0000461700000000, -0.0027593400000000 ] - [ -0.0019738400000000, 0.0000264100000000, -0.0000405800000000 ] - [ 0.0014074400000000, 0.0000461700000000, -0.0027593400000000 ] - [ -0.0019738400000000, -0.0000264100000000, -0.0000405800000000 ] - [ -0.0025548500000000, 0.0000000000000000, -0.0008702600000000 ] - [ -0.0028864300000000, 0.0000000000000000, -0.0008600300000000 ] - [ 0.0005003700000000, 0.0000000000000000, -0.0010171400000000 ] - [ -0.0005484800000000, 0.0000000000000000, -0.0000641200000000 ] - [ -0.0006021200000000, 0.0000000000000000, 0.0000324000000000 ] - [ 0.0006107500000000, 0.0000000000000000, 0.0009473500000000 ] - [ -0.0011540500000000, 0.0000000000000000, 0.0010263300000000 ] - [ -0.0006040400000000, 0.0000000000000000, 0.0004130300000000 ] - [ -0.0001947300000000, 0.0013368600000000, 0.0015187800000000 ] - [ 0.0019964300000000, -0.0006097200000000, -0.0010027000000000 ] - [ -0.0001947300000000, -0.0013368600000000, 0.0015187800000000 ] - [ 0.0019964300000000, 0.0006097200000000, -0.0010027000000000 ] - [ -0.0030841700000000, 0.0021540100000000, 0.0032037700000000 ] - [ 0.0013181800000000, -0.0000495700000000, 0.0003462100000000 ] - [ -0.0030841700000000, -0.0021540100000000, 0.0032037700000000 ] - [ 0.0013181800000000, 0.0000495700000000, 0.0003462100000000 ] - [ -0.0493952400000000, 0.0456956900000000, -0.0330480000000000 ] - [ 0.0054311100000000, 0.0006714400000000, -0.0010663900000000 ] - [ -0.0003098100000000, 0.0000146400000000, -0.0011360300000000 ] - [ 0.0013978700000000, -0.0011017300000000, -0.0004800300000000 ] - [ -0.0493952400000000, -0.0456956900000000, -0.0330480000000000 ] - [ 0.0054311100000000, -0.0006714400000000, -0.0010663900000000 ] - [ -0.0003098100000000, -0.0000146400000000, -0.0011360300000000 ] - [ 0.0013978700000000, 0.0011017300000000, -0.0004800300000000 ] - [ 0.0005697900000000, -0.0037159800000000, -0.0015905600000000 ] - [ 0.0021576200000000, 0.0023683000000000, -0.0007555000000000 ] - [ 0.0005697900000000, 0.0037159800000000, -0.0015905600000000 ] - [ 0.0021576200000000, -0.0023683000000000, -0.0007555000000000 ] - [ -0.2043250400000000, 0.0000000000000000, -0.0110722200000000 ] - [ 0.0116559100000000, 0.0000000000000000, -0.0001043400000000 ] - [ -0.0020209500000000, 0.0000000000000000, -0.0007496300000000 ] - [ 0.0011243900000000, 0.0000000000000000, 0.0006794300000000 ] - [ -0.0072733000000000, -0.0004849900000000, -0.0044632600000000 ] - [ 0.0040125800000000, 0.0000063800000000, 0.0004400300000000 ] - [ -0.0072733000000000, 0.0004849900000000, -0.0044632600000000 ] - [ 0.0040125800000000, -0.0000063800000000, 0.0004400300000000 ] - [ -0.0675295300000000, 0.0000000000000000, 0.0695532300000000 ] - [ 0.0113220600000000, 0.0000000000000000, -0.0015611000000000 ] - [ -0.0005685500000000, 0.0000000000000000, 0.0001078900000000 ] - [ 0.0013643000000000, 0.0000000000000000, -0.0001190400000000 ] - [ 0.0010962400000000, -0.0129631200000000, 0.0039140000000000 ] - [ 0.0030089500000000, 0.0032648100000000, -0.0003378600000000 ] - [ -0.0014172100000000, 0.0030273000000000, 0.0006913900000000 ] - [ -0.0000704800000000, -0.0023174600000000, 0.0001662500000000 ] - [ -0.0014172100000000, -0.0030273000000000, 0.0006913900000000 ] - [ -0.0000704800000000, 0.0023174600000000, 0.0001662500000000 ] - [ 0.0010962400000000, 0.0129631200000000, 0.0039140000000000 ] - [ 0.0030089500000000, -0.0032648100000000, -0.0003378600000000 ] - [ -0.0018497200000000, 0.0000000000000000, 0.0032831100000000 ] - [ 0.0030159000000000, 0.0000000000000000, 0.0004711200000000 ] - [ -0.0002732400000000, 0.0000000000000000, 0.0005659800000000 ] - [ 0.0007566900000000, 0.0000000000000000, -0.0002325300000000 ] - [ -0.0001473700000000, 0.0000000000000000, 0.0009850900000000 ] - [ 0.0014895800000000, 0.0000000000000000, -0.0011114800000000 ] - [ -0.0009464200000000, 0.0000000000000000, 0.0010665000000000 ] - [ -0.0003934000000000, 0.0000000000000000, 0.0003139600000000 ] - [ 0.0000554900000000, -0.0002969800000000, 0.0013668100000000 ] - [ 0.0016900900000000, -0.0001081900000000, -0.0004505700000000 ] - [ 0.0000554900000000, 0.0002969800000000, 0.0013668100000000 ] - [ 0.0016900900000000, 0.0001081900000000, -0.0004505700000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0057887600000000, -0.0017941000000000, -0.0018930700000000 ] - [ -0.0057189600000000, -0.0019748500000000, -0.0028697800000000 ] - [ -0.0006826200000000, 0.0018415100000000, -0.0000944700000000 ] - [ 0.0014418600000000, 0.0021671900000000, 0.0003105900000000 ] - [ -0.0050662100000000, -0.0013338600000000, 0.0016880000000000 ] - [ 0.0064679200000000, -0.0015033000000000, 0.0026618200000000 ] - [ 0.0014191600000000, 0.0023178800000000, -0.0001219400000000 ] - [ -0.0007023700000000, 0.0026450300000000, -0.0005259300000000 ] - [ 0.0002946000000000, -0.0022295800000000, -0.0021784300000000 ] - [ -0.0003781400000000, -0.0012494000000000, -0.0000231900000000 ] - [ -0.0007776000000000, 0.0021744500000000, 0.0003268900000000 ] - [ -0.0003054500000000, 0.0007681600000000, 0.0002481100000000 ] - [ 0.0000431000000000, 0.0026527100000000, -0.0001154700000000 ] - [ -0.0004351600000000, 0.0012421600000000, -0.0000315600000000 ] - [ -0.0010313700000000, -0.0017432400000000, 0.0023709900000000 ] - [ -0.0003606000000000, -0.0007672000000000, 0.0002418400000000 ] - [ -0.0039267800000000, -0.4546362300000000, -0.0063295000000000 ] - [ 0.0001188300000000, -0.0044809700000000, 0.0009649800000000 ] - [ 0.0001200600000000, 0.0116611800000000, 0.0009742300000000 ] - [ 0.0001189800000000, 0.0045514900000000, 0.0009766400000000 ] - [ -0.0126614500000000, 0.0009653500000000, -0.0047977600000000 ] - [ 0.0042369100000000, 0.0011002400000000, -0.0099148100000000 ] - [ 0.0123228700000000, 0.0009847200000000, 0.0028174600000000 ] - [ -0.0044622200000000, 0.0011126500000000, 0.0079433700000000 ] - [ 0.0050101500000000, 0.0453189700000000, 0.0040339000000000 ] - [ 0.0003300200000000, 0.0000655600000000, 0.0009822200000000 ] - [ -0.0034222200000000, 0.0450102400000000, -0.0031985500000000 ] - [ 0.0011335700000000, 0.0000832400000000, -0.0003239000000000 ] - [ -0.0007181500000000, -0.0081651500000000, -0.0003209300000000 ] - [ -0.0007491300000000, -0.0107154800000000, -0.0002972200000000 ] - [ -0.0007418300000000, 0.0072012500000000, -0.0003271800000000 ] - [ -0.0007345500000000, 0.0068394100000000, -0.0003284100000000 ] - [ 0.0003202700000000, 0.0005659000000000, 0.0084226800000000 ] - [ 0.0001918600000000, -0.0000385500000000, 0.0014681900000000 ] - [ -0.0002243600000000, 0.0005613500000000, -0.0082107600000000 ] - [ -0.0001419700000000, -0.0000376800000000, -0.0012556100000000 ] - [ -0.0000185900000000, -0.0002979000000000, -0.0001047300000000 ] - [ -0.0000348500000000, -0.0005895400000000, -0.0001055800000000 ] - [ -0.0000269400000000, 0.0004795000000000, -0.0001067100000000 ] - [ -0.0000265600000000, 0.0004434900000000, -0.0001064400000000 ] - [ -0.0008526200000000, 0.0024330400000000, 0.0004456700000000 ] - [ -0.0008467300000000, 0.0024437000000000, 0.0004454500000000 ] - [ -0.0008499000000000, -0.0013524400000000, 0.0004472300000000 ] - [ -0.0008503900000000, -0.0011455900000000, 0.0004466800000000 ] - [ 0.0006224600000000, -0.0035118800000000, -0.0046082100000000 ] - [ 0.0009144600000000, -0.0000489500000000, -0.0007876300000000 ] - [ 0.0006693700000000, -0.0035457300000000, 0.0037040100000000 ] - [ 0.0003876300000000, -0.0000516100000000, -0.0001572500000000 ] - [ 0.0005881100000000, -0.0049540900000000, -0.0057883600000000 ] - [ -0.0013867900000000, -0.0002165200000000, -0.0001671100000000 ] - [ -0.0010947100000000, -0.0049527200000000, 0.0060131100000000 ] - [ 0.0009105500000000, -0.0002194400000000, 0.0003900500000000 ] - [ -0.0471074500000000, 0.1652244200000000, -0.0865419900000000 ] - [ 0.0000417500000000, 0.0027951400000000, -0.0012395900000000 ] - [ 0.0011480200000000, -0.0088519100000000, 0.0009769500000000 ] - [ 0.0010498500000000, -0.0039340200000000, 0.0000090800000000 ] - [ 0.0517187300000000, 0.1744016500000000, 0.0918295500000000 ] - [ 0.0009907200000000, 0.0039857800000000, 0.0002238200000000 ] - [ -0.0001212400000000, -0.0076732300000000, -0.0020029000000000 ] - [ -0.0000175200000000, -0.0027608200000000, -0.0010322700000000 ] - [ 0.0039960400000000, -0.0005049900000000, -0.0003708000000000 ] - [ -0.0087578800000000, -0.0058041000000000, 0.0048538100000000 ] - [ -0.0044510900000000, -0.0005094100000000, -0.0000314200000000 ] - [ 0.0082851200000000, -0.0058034100000000, -0.0052543400000000 ] - [ 0.0003985500000000, 0.0345799700000000, 0.0004120500000000 ] - [ -0.0002265500000000, 0.0039336800000000, 0.0002825400000000 ] - [ -0.0002376800000000, -0.0031460700000000, 0.0002787300000000 ] - [ -0.0002389800000000, -0.0022934700000000, 0.0002799300000000 ] - [ 0.0082864000000000, -0.0075043100000000, 0.0067355000000000 ] - [ -0.0017426500000000, 0.0000381600000000, 0.0006648300000000 ] - [ -0.0077783200000000, -0.0074367800000000, -0.0073040600000000 ] - [ 0.0022211100000000, 0.0000328100000000, -0.0012223900000000 ] - [ -0.0000374900000000, 0.0352034400000000, 0.0008834600000000 ] - [ 0.0002275000000000, 0.0015658700000000, 0.0001961600000000 ] - [ 0.0002363700000000, -0.0033894600000000, 0.0001983700000000 ] - [ 0.0002423400000000, -0.0018532000000000, 0.0001968800000000 ] - [ 0.0019614100000000, 0.0038336500000000, 0.0012824600000000 ] - [ -0.0012562100000000, 0.0034488700000000, 0.0028923300000000 ] - [ -0.0032222100000000, -0.0042055300000000, -0.0009623900000000 ] - [ -0.0000161300000000, -0.0038189000000000, -0.0014099600000000 ] - [ 0.0022081900000000, -0.0030282300000000, 0.0019911400000000 ] - [ -0.0010193400000000, -0.0026363500000000, 0.0024327200000000 ] - [ -0.0029787500000000, 0.0049541400000000, -0.0002582000000000 ] - [ 0.0002280500000000, 0.0045806900000000, -0.0018664000000000 ] - [ 0.0002325400000000, 0.0015216100000000, -0.0001189500000000 ] - [ 0.0002402400000000, 0.0009428900000000, -0.0001103300000000 ] - [ 0.0002388000000000, -0.0014535300000000, -0.0001098400000000 ] - [ 0.0002388600000000, -0.0009481000000000, -0.0001112300000000 ] - [ -0.0006529000000000, 0.0007517800000000, 0.0004733300000000 ] - [ -0.0006441700000000, 0.0012844700000000, 0.0004568600000000 ] - [ -0.0006494200000000, -0.0008866600000000, 0.0004727300000000 ] - [ -0.0006499300000000, -0.0013342000000000, 0.0004722500000000 ] - [ 0.0012452400000000, 0.0003284400000000, -0.0054196800000000 ] - [ 0.0008757500000000, -0.0000162900000000, -0.0013360000000000 ] - [ 0.0004459000000000, 0.0003295100000000, 0.0045311700000000 ] - [ 0.0008261500000000, -0.0000183800000000, 0.0004424800000000 ]- atom: 17 displacement: [ -0.0001900811396426, 0.0000000000000000, 0.0099981932948084 ] forces: - [ -0.0045878100000000, -0.0009015300000000, -0.0000101100000000 ] - [ 0.0051523300000000, -0.0009185600000000, 0.0010941000000000 ] - [ -0.0004119400000000, 0.0000631800000000, -0.0003163800000000 ] - [ 0.0011181700000000, 0.0002297200000000, -0.0000010500000000 ] - [ -0.0045878100000000, 0.0009015300000000, -0.0000101100000000 ] - [ 0.0051523300000000, 0.0009185600000000, 0.0010941000000000 ] - [ -0.0004119400000000, -0.0000631800000000, -0.0003163800000000 ] - [ 0.0011181700000000, -0.0002297200000000, -0.0000010500000000 ] - [ 0.0009573800000000, -0.0062446800000000, 0.0069646200000000 ] - [ -0.0011505600000000, -0.0008785900000000, 0.0003860200000000 ] - [ 0.0000634000000000, -0.0000582600000000, 0.0004533400000000 ] - [ -0.0006255000000000, 0.0001008200000000, 0.0001971500000000 ] - [ 0.0000634000000000, 0.0000582600000000, 0.0004533400000000 ] - [ -0.0006255000000000, -0.0001008200000000, 0.0001971500000000 ] - [ 0.0009573800000000, 0.0062446800000000, 0.0069646200000000 ] - [ -0.0011505600000000, 0.0008785900000000, 0.0003860200000000 ] - [ -0.0065468500000000, 0.0000000000000000, -0.4292099200000000 ] - [ -0.0041098700000000, 0.0000000000000000, 0.0003448700000000 ] - [ -0.0007282000000000, 0.0000000000000000, -0.0012101900000000 ] - [ 0.0001123900000000, 0.0000000000000000, 0.0011755000000000 ] - [ -0.0024348400000000, -0.0035718800000000, -0.0016599500000000 ] - [ -0.0005956300000000, -0.0089998400000000, -0.0118605800000000 ] - [ -0.0024348400000000, 0.0035718800000000, -0.0016599500000000 ] - [ -0.0005956300000000, 0.0089998400000000, -0.0118605800000000 ] - [ 0.0012002600000000, 0.0174450400000000, -0.0049485200000000 ] - [ 0.0004626100000000, -0.0018983300000000, -0.0006897500000000 ] - [ 0.0012002600000000, -0.0174450400000000, -0.0049485200000000 ] - [ 0.0004626100000000, 0.0018983300000000, -0.0006897500000000 ] - [ 0.0178536900000000, 0.0000000000000000, 0.0056614900000000 ] - [ -0.0422737600000000, 0.0000000000000000, 0.0135189700000000 ] - [ -0.0013761700000000, 0.0000000000000000, -0.0003235300000000 ] - [ -0.0000221800000000, 0.0000000000000000, -0.0007051100000000 ] - [ 0.0004172100000000, 0.0005257600000000, 0.0068440200000000 ] - [ -0.0001921700000000, -0.0001228100000000, 0.0013709900000000 ] - [ 0.0004172100000000, -0.0005257600000000, 0.0068440200000000 ] - [ -0.0001921700000000, 0.0001228100000000, 0.0013709900000000 ] - [ 0.0027891200000000, 0.0000000000000000, 0.0098143100000000 ] - [ -0.0066623200000000, 0.0000000000000000, 0.0083664900000000 ] - [ -0.0005719400000000, 0.0000000000000000, 0.0006706000000000 ] - [ 0.0004503300000000, 0.0000000000000000, 0.0008735200000000 ] - [ 0.0004517300000000, 0.0000000000000000, -0.0069975900000000 ] - [ 0.0002256800000000, 0.0000000000000000, -0.0067553200000000 ] - [ -0.0005474200000000, 0.0000000000000000, -0.0000719900000000 ] - [ -0.0010411500000000, 0.0000000000000000, -0.0001711300000000 ] - [ 0.0006135400000000, -0.0014411200000000, -0.0038960600000000 ] - [ 0.0010950300000000, 0.0001989200000000, -0.0007073400000000 ] - [ 0.0006135400000000, 0.0014411200000000, -0.0038960600000000 ] - [ 0.0010950300000000, -0.0001989200000000, -0.0007073400000000 ] - [ 0.0002361200000000, -0.0029520700000000, -0.0045685900000000 ] - [ -0.0007838500000000, 0.0002027100000000, -0.0000545700000000 ] - [ 0.0002361200000000, 0.0029520700000000, -0.0045685900000000 ] - [ -0.0007838500000000, -0.0002027100000000, -0.0000545700000000 ] - [ 0.0331083500000000, -0.0886614400000000, 0.0886778600000000 ] - [ 0.0014864900000000, -0.0024842000000000, 0.0004534600000000 ] - [ 0.0006789400000000, -0.0011867100000000, 0.0004866600000000 ] - [ 0.0006516100000000, -0.0003013300000000, -0.0003748400000000 ] - [ 0.0331083500000000, 0.0886614400000000, 0.0886778600000000 ] - [ 0.0014864900000000, 0.0024842000000000, 0.0004534600000000 ] - [ 0.0006789400000000, 0.0011867100000000, 0.0004866600000000 ] - [ 0.0006516100000000, 0.0003013300000000, -0.0003748400000000 ] - [ 0.0010287000000000, 0.0006675400000000, 0.0004602800000000 ] - [ -0.0079277100000000, -0.0024713900000000, 0.0060352500000000 ] - [ 0.0010287000000000, -0.0006675400000000, 0.0004602800000000 ] - [ -0.0079277100000000, 0.0024713900000000, 0.0060352500000000 ] - [ 0.0130202200000000, 0.0000000000000000, 0.0390714800000000 ] - [ 0.0074764900000000, 0.0000000000000000, 0.0062760900000000 ] - [ 0.0004639200000000, 0.0000000000000000, 0.0009554500000000 ] - [ -0.0002064600000000, 0.0000000000000000, 0.0009769100000000 ] - [ 0.0041484800000000, 0.0006219800000000, 0.0072424200000000 ] - [ 0.0008762800000000, 0.0016479500000000, 0.0019576900000000 ] - [ 0.0041484800000000, -0.0006219800000000, 0.0072424200000000 ] - [ 0.0008762800000000, -0.0016479500000000, 0.0019576900000000 ] - [ -0.0620515700000000, 0.0000000000000000, 0.1917529600000000 ] - [ 0.0018330000000000, 0.0000000000000000, 0.0001649600000000 ] - [ -0.0006986900000000, 0.0000000000000000, 0.0012897400000000 ] - [ 0.0005277800000000, 0.0000000000000000, 0.0000768300000000 ] - [ -0.0009089000000000, 0.0010304700000000, 0.0012725400000000 ] - [ 0.0067729000000000, 0.0129641100000000, 0.0015187900000000 ] - [ 0.0002762500000000, -0.0010358500000000, 0.0005210500000000 ] - [ -0.0010080900000000, -0.0036884200000000, 0.0015287300000000 ] - [ 0.0002762500000000, 0.0010358500000000, 0.0005210500000000 ] - [ -0.0010080900000000, 0.0036884200000000, 0.0015287300000000 ] - [ -0.0009089000000000, -0.0010304700000000, 0.0012725400000000 ] - [ 0.0067729000000000, -0.0129641100000000, 0.0015187900000000 ] - [ -0.0058927000000000, 0.0000000000000000, -0.0054304600000000 ] - [ 0.0015816700000000, 0.0000000000000000, -0.0021807200000000 ] - [ 0.0003912600000000, 0.0000000000000000, -0.0003780000000000 ] - [ 0.0000071600000000, 0.0000000000000000, -0.0008110700000000 ] - [ -0.0013271300000000, 0.0000000000000000, -0.0020202100000000 ] - [ 0.0045522300000000, 0.0000000000000000, -0.0089701000000000 ] - [ -0.0002047900000000, 0.0000000000000000, 0.0001593500000000 ] - [ -0.0009405600000000, 0.0000000000000000, -0.0000278500000000 ] - [ 0.0009506400000000, 0.0009225100000000, -0.0049723100000000 ] - [ 0.0010648400000000, 0.0003772800000000, -0.0013481100000000 ] - [ 0.0009506400000000, -0.0009225100000000, -0.0049723100000000 ] - [ 0.0010648400000000, -0.0003772800000000, -0.0013481100000000 ]- atom: 17 displacement: [ 0.0001900811396426, 0.0000000000000000, -0.0099981932948084 ] forces: - [ 0.0052907000000000, 0.0003952300000000, -0.0002208200000000 ] - [ -0.0043898200000000, 0.0004228100000000, -0.0013199600000000 ] - [ 0.0011497300000000, -0.0005395700000000, 0.0001009200000000 ] - [ -0.0003812900000000, -0.0007072000000000, -0.0002152900000000 ] - [ 0.0052907000000000, -0.0003952300000000, -0.0002208200000000 ] - [ -0.0043898200000000, -0.0004228100000000, -0.0013199600000000 ] - [ 0.0011497300000000, 0.0005395700000000, 0.0001009200000000 ] - [ -0.0003812900000000, 0.0007072000000000, -0.0002152900000000 ] - [ -0.0016771600000000, 0.0058108000000000, -0.0067952600000000 ] - [ 0.0004096200000000, 0.0004052900000000, -0.0001671700000000 ] - [ -0.0008000900000000, -0.0004210200000000, -0.0002379800000000 ] - [ -0.0001132100000000, -0.0005784900000000, 0.0000177700000000 ] - [ -0.0008000900000000, 0.0004210200000000, -0.0002379800000000 ] - [ -0.0001132100000000, 0.0005784900000000, 0.0000177700000000 ] - [ -0.0016771600000000, -0.0058108000000000, -0.0067952600000000 ] - [ 0.0004096200000000, -0.0004052900000000, -0.0001671700000000 ] - [ -0.0029521500000000, 0.0000000000000000, 0.4416492200000000 ] - [ 0.0043670700000000, 0.0000000000000000, 0.0015973100000000 ] - [ 0.0009722700000000, 0.0000000000000000, 0.0031645900000000 ] - [ 0.0001243300000000, 0.0000000000000000, 0.0007755200000000 ] - [ 0.0021915100000000, 0.0035666900000000, -0.0002759600000000 ] - [ 0.0003573800000000, 0.0090200800000000, 0.0099405900000000 ] - [ 0.0021915100000000, -0.0035666900000000, -0.0002759600000000 ] - [ 0.0003573800000000, -0.0090200800000000, 0.0099405900000000 ] - [ 0.0002992600000000, -0.0174102000000000, 0.0055867500000000 ] - [ 0.0010123400000000, 0.0018990900000000, 0.0013365600000000 ] - [ 0.0002992600000000, 0.0174102000000000, 0.0055867500000000 ] - [ 0.0010123400000000, -0.0018990900000000, 0.0013365600000000 ] - [ -0.0194892500000000, 0.0000000000000000, -0.0062344600000000 ] - [ 0.0409605600000000, 0.0000000000000000, -0.0142693400000000 ] - [ -0.0001018000000000, 0.0000000000000000, -0.0003270800000000 ] - [ -0.0014544500000000, 0.0000000000000000, 0.0000542500000000 ] - [ -0.0003524300000000, -0.0005114700000000, -0.0066501200000000 ] - [ 0.0002404400000000, 0.0001237000000000, -0.0011674100000000 ] - [ -0.0003524300000000, 0.0005114700000000, -0.0066501200000000 ] - [ 0.0002404400000000, -0.0001237000000000, -0.0011674100000000 ] - [ -0.0028832100000000, 0.0000000000000000, -0.0099783400000000 ] - [ 0.0065939600000000, 0.0000000000000000, -0.0085542900000000 ] - [ 0.0005195200000000, 0.0000000000000000, -0.0008772600000000 ] - [ -0.0005044800000000, 0.0000000000000000, -0.0010815600000000 ] - [ -0.0021221500000000, 0.0000000000000000, 0.0078445900000000 ] - [ -0.0019274000000000, 0.0000000000000000, 0.0076167100000000 ] - [ -0.0011522200000000, 0.0000000000000000, 0.0009622400000000 ] - [ -0.0006587300000000, 0.0000000000000000, 0.0010614000000000 ] - [ 0.0006871500000000, 0.0014455300000000, 0.0029907000000000 ] - [ 0.0002085700000000, -0.0002010900000000, -0.0002377800000000 ] - [ 0.0006871500000000, -0.0014455300000000, 0.0029907000000000 ] - [ 0.0002085700000000, 0.0002010900000000, -0.0002377800000000 ] - [ -0.0007294900000000, 0.0029491100000000, 0.0048192900000000 ] - [ 0.0003116600000000, -0.0002034900000000, 0.0002783500000000 ] - [ -0.0007294900000000, -0.0029491100000000, 0.0048192900000000 ] - [ 0.0003116600000000, 0.0002034900000000, 0.0002783500000000 ] - [ -0.0309451800000000, 0.0844145900000000, -0.0889790200000000 ] - [ -0.0004590700000000, 0.0013077800000000, -0.0014707300000000 ] - [ 0.0003470400000000, 0.0000105600000000, -0.0015101100000000 ] - [ 0.0003783300000000, -0.0008723500000000, -0.0006476500000000 ] - [ -0.0309451800000000, -0.0844145900000000, -0.0889790200000000 ] - [ -0.0004590700000000, -0.0013077800000000, -0.0014707300000000 ] - [ 0.0003470400000000, -0.0000105600000000, -0.0015101100000000 ] - [ 0.0003783300000000, 0.0008723500000000, -0.0006476500000000 ] - [ -0.0015132700000000, -0.0006630200000000, -0.0008595900000000 ] - [ 0.0074887200000000, 0.0024861600000000, -0.0064529100000000 ] - [ -0.0015132700000000, 0.0006630200000000, -0.0008595900000000 ] - [ 0.0074887200000000, -0.0024861600000000, -0.0064529100000000 ] - [ -0.0123731300000000, 0.0000000000000000, -0.0382165400000000 ] - [ -0.0079480900000000, 0.0000000000000000, -0.0056994900000000 ] - [ -0.0009450100000000, 0.0000000000000000, -0.0004003300000000 ] - [ -0.0002698300000000, 0.0000000000000000, -0.0004179600000000 ] - [ -0.0036748000000000, -0.0006321900000000, -0.0078378800000000 ] - [ -0.0003929200000000, -0.0016506900000000, -0.0025211200000000 ] - [ -0.0036748000000000, 0.0006321900000000, -0.0078378800000000 ] - [ -0.0003929200000000, 0.0016506900000000, -0.0025211200000000 ] - [ 0.0687244100000000, 0.0000000000000000, -0.2032852300000000 ] - [ -0.0013669900000000, 0.0000000000000000, 0.0002157100000000 ] - [ 0.0011776700000000, 0.0000000000000000, -0.0008961000000000 ] - [ -0.0000440800000000, 0.0000000000000000, 0.0003184800000000 ] - [ -0.0001187100000000, -0.0022004200000000, -0.0002763200000000 ] - [ -0.0078178700000000, -0.0141217900000000, -0.0005093700000000 ] - [ -0.0013051800000000, -0.0001368200000000, 0.0005008600000000 ] - [ -0.0000220600000000, 0.0025148200000000, -0.0005111100000000 ] - [ -0.0013051800000000, 0.0001368200000000, 0.0005008600000000 ] - [ -0.0000220600000000, -0.0025148200000000, -0.0005111100000000 ] - [ -0.0001187100000000, 0.0022004200000000, -0.0002763200000000 ] - [ -0.0078178700000000, 0.0141217900000000, -0.0005093700000000 ] - [ 0.0064150500000000, 0.0000000000000000, 0.0052022600000000 ] - [ -0.0011127900000000, 0.0000000000000000, 0.0019542100000000 ] - [ 0.0000826700000000, 0.0000000000000000, 0.0001580900000000 ] - [ 0.0004690600000000, 0.0000000000000000, 0.0005897600000000 ] - [ 0.0000684200000000, 0.0000000000000000, 0.0029378400000000 ] - [ -0.0058356000000000, 0.0000000000000000, 0.0098378500000000 ] - [ -0.0010952200000000, 0.0000000000000000, 0.0007881600000000 ] - [ -0.0003578600000000, 0.0000000000000000, 0.0009734000000000 ] - [ 0.0007438700000000, -0.0009333700000000, 0.0040986200000000 ] - [ 0.0006359600000000, -0.0003795800000000, 0.0004613500000000 ] - [ 0.0007438700000000, 0.0009333700000000, 0.0040986200000000 ] - [ 0.0006359600000000, 0.0003795800000000, 0.0004613500000000 ]- atom: 25 displacement: [ 0.0099998165048569, 0.0000000000000000, -0.0000605794452839 ] forces: - [ 0.0006574300000000, 0.0003217700000000, -0.0000839600000000 ] - [ 0.0000679600000000, -0.0008339300000000, -0.0001021600000000 ] - [ 0.0060929200000000, -0.0052337000000000, -0.0025501800000000 ] - [ 0.0070606000000000, 0.0099876600000000, 0.0078336900000000 ] - [ 0.0060929200000000, 0.0052337000000000, -0.0025501800000000 ] - [ 0.0070606000000000, -0.0099876600000000, 0.0078336900000000 ] - [ 0.0006574300000000, -0.0003217700000000, -0.0000839600000000 ] - [ 0.0000679600000000, 0.0008339300000000, -0.0001021600000000 ] - [ -0.0040887400000000, 0.0017687600000000, 0.0008465000000000 ] - [ 0.0019967900000000, -0.0006526700000000, -0.0001195200000000 ] - [ -0.0011160500000000, -0.0002839600000000, 0.0000646400000000 ] - [ 0.0003696500000000, -0.0002014000000000, 0.0001201000000000 ] - [ -0.0040887400000000, -0.0017687600000000, 0.0008465000000000 ] - [ 0.0019967900000000, 0.0006526700000000, -0.0001195200000000 ] - [ -0.0011160500000000, 0.0002839600000000, 0.0000646400000000 ] - [ 0.0003696500000000, 0.0002014000000000, 0.0001201000000000 ] - [ -0.0034916700000000, 0.0042454900000000, 0.0014131100000000 ] - [ 0.0048631300000000, -0.0004240100000000, 0.0007864400000000 ] - [ -0.0034916700000000, -0.0042454900000000, 0.0014131100000000 ] - [ 0.0048631300000000, 0.0004240100000000, 0.0007864400000000 ] - [ 0.0280150200000000, 0.0000000000000000, 0.0180227900000000 ] - [ 0.0265478700000000, 0.0000000000000000, -0.0422566000000000 ] - [ -0.0004702900000000, 0.0000000000000000, -0.0016189700000000 ] - [ 0.0003305900000000, 0.0000000000000000, -0.0002426100000000 ] - [ -0.2413488700000000, 0.0000000000000000, -0.0064633200000000 ] - [ 0.0235423600000000, 0.0000000000000000, 0.0002733600000000 ] - [ -0.0006054300000000, 0.0000000000000000, 0.0004068900000000 ] - [ 0.0019052200000000, 0.0000000000000000, 0.0003374800000000 ] - [ 0.0017920700000000, 0.0054296300000000, -0.0000209200000000 ] - [ -0.0027443600000000, -0.0083704000000000, -0.0013302300000000 ] - [ 0.0017920700000000, -0.0054296300000000, -0.0000209200000000 ] - [ -0.0027443600000000, 0.0083704000000000, -0.0013302300000000 ] - [ -0.0656491900000000, 0.0000000000000000, -0.0240608100000000 ] - [ 0.0088004100000000, 0.0000000000000000, 0.0019955400000000 ] - [ -0.0008512300000000, 0.0000000000000000, 0.0000686200000000 ] - [ 0.0008378900000000, 0.0000000000000000, 0.0000586600000000 ] - [ 0.0010714100000000, 0.0001983400000000, -0.0009500100000000 ] - [ -0.0008569900000000, -0.0001575400000000, 0.0001200900000000 ] - [ 0.0010714100000000, -0.0001983400000000, -0.0009500100000000 ] - [ -0.0008569900000000, 0.0001575400000000, 0.0001200900000000 ] - [ -0.0012585000000000, -0.0009246500000000, 0.0011742000000000 ] - [ -0.0007365300000000, 0.0006824100000000, -0.0000254300000000 ] - [ -0.0012585000000000, 0.0009246500000000, 0.0011742000000000 ] - [ -0.0007365300000000, -0.0006824100000000, -0.0000254300000000 ] - [ 0.0411928000000000, 0.0000000000000000, 0.0006251900000000 ] - [ -0.0064044800000000, 0.0000000000000000, 0.0014478900000000 ] - [ 0.0012433100000000, 0.0000000000000000, -0.0005210700000000 ] - [ 0.0000810500000000, 0.0000000000000000, -0.0004163000000000 ] - [ 0.0500891400000000, 0.0000000000000000, -0.0069693400000000 ] - [ -0.0077925300000000, 0.0000000000000000, -0.0038097800000000 ] - [ 0.0001697700000000, 0.0000000000000000, 0.0003449300000000 ] - [ -0.0006513700000000, 0.0000000000000000, -0.0000196200000000 ] - [ 0.0010908500000000, -0.0010625800000000, -0.0003258000000000 ] - [ -0.0005997900000000, -0.0003206100000000, -0.0007006600000000 ] - [ 0.0153552500000000, 0.0035075200000000, -0.0002316100000000 ] - [ -0.0035812800000000, 0.0004296300000000, -0.0005449800000000 ] - [ 0.0153552500000000, -0.0035075200000000, -0.0002316100000000 ] - [ -0.0035812800000000, -0.0004296300000000, -0.0005449800000000 ] - [ 0.0010908500000000, 0.0010625800000000, -0.0003258000000000 ] - [ -0.0005997900000000, 0.0003206100000000, -0.0007006600000000 ] - [ -0.0176345700000000, 0.0000000000000000, -0.0000250300000000 ] - [ 0.0989441300000000, 0.0000000000000000, -0.0147816600000000 ] - [ -0.0007720800000000, 0.0000000000000000, 0.0002043200000000 ] - [ 0.0002629200000000, 0.0000000000000000, -0.0006317200000000 ] - [ 0.0019394600000000, -0.0024734500000000, 0.0007147400000000 ] - [ -0.0028836300000000, 0.0026118400000000, 0.0002225400000000 ] - [ 0.0019394600000000, 0.0024734500000000, 0.0007147400000000 ] - [ -0.0028836300000000, -0.0026118400000000, 0.0002225400000000 ] - [ 0.0333351900000000, 0.0000000000000000, 0.0372928800000000 ] - [ -0.0149199400000000, 0.0000000000000000, 0.0024766400000000 ] - [ 0.0007606800000000, 0.0000000000000000, -0.0002150200000000 ] - [ -0.0003465100000000, 0.0000000000000000, -0.0004541400000000 ] - [ 0.0037194600000000, 0.0002406000000000, -0.0011107300000000 ] - [ -0.0025550300000000, -0.0003987100000000, 0.0012694600000000 ] - [ 0.0037194600000000, -0.0002406000000000, -0.0011107300000000 ] - [ -0.0025550300000000, 0.0003987100000000, 0.0012694600000000 ] - [ -0.0054693800000000, -0.0055681300000000, -0.0028080500000000 ] - [ -0.0010384100000000, 0.0080140400000000, 0.0111703100000000 ] - [ -0.0007709300000000, -0.0000869000000000, 0.0006996200000000 ] - [ -0.0002538800000000, -0.0011355200000000, 0.0003189400000000 ] - [ -0.0054693800000000, 0.0055681300000000, -0.0028080500000000 ] - [ -0.0010384100000000, -0.0080140400000000, 0.0111703100000000 ] - [ -0.0007709300000000, 0.0000869000000000, 0.0006996200000000 ] - [ -0.0002538800000000, 0.0011355200000000, 0.0003189400000000 ] - [ 0.0002505600000000, -0.0008646800000000, -0.0003048300000000 ] - [ -0.0001064600000000, 0.0009984800000000, 0.0006044500000000 ] - [ 0.0002505600000000, 0.0008646800000000, -0.0003048300000000 ] - [ -0.0001064600000000, -0.0009984800000000, 0.0006044500000000 ] - [ -0.0016750400000000, -0.0004272700000000, 0.0006259700000000 ] - [ 0.0003326600000000, 0.0006700300000000, 0.0007489800000000 ] - [ -0.0016750400000000, 0.0004272700000000, 0.0006259700000000 ] - [ 0.0003326600000000, -0.0006700300000000, 0.0007489800000000 ] - [ 0.0143200900000000, 0.0000000000000000, 0.0057447900000000 ] - [ -0.0015139800000000, 0.0000000000000000, -0.0010266700000000 ] - [ 0.0011816400000000, 0.0000000000000000, -0.0004666700000000 ] - [ 0.0005332900000000, 0.0000000000000000, -0.0003700800000000 ]- atom: 25 displacement: [ -0.0099998165048569, 0.0000000000000000, 0.0000605794452839 ] forces: - [ 0.0000879100000000, -0.0008008700000000, -0.0001301600000000 ] - [ 0.0006609900000000, 0.0003549200000000, -0.0001133000000000 ] - [ -0.0053711100000000, 0.0048052300000000, 0.0023785600000000 ] - [ -0.0062753900000000, -0.0103464800000000, -0.0079618200000000 ] - [ -0.0053711100000000, -0.0048052300000000, 0.0023785600000000 ] - [ -0.0062753900000000, 0.0103464800000000, -0.0079618200000000 ] - [ 0.0000879100000000, 0.0008008700000000, -0.0001301600000000 ] - [ 0.0006609900000000, -0.0003549200000000, -0.0001133000000000 ] - [ 0.0033436600000000, -0.0022374500000000, -0.0006259700000000 ] - [ -0.0027298700000000, 0.0001696800000000, 0.0003321000000000 ] - [ 0.0003775900000000, -0.0001937400000000, 0.0001503600000000 ] - [ -0.0011057800000000, -0.0002739800000000, 0.0000928000000000 ] - [ 0.0033436600000000, 0.0022374500000000, -0.0006259700000000 ] - [ -0.0027298700000000, -0.0001696800000000, 0.0003321000000000 ] - [ 0.0003775900000000, 0.0001937400000000, 0.0001503600000000 ] - [ -0.0011057800000000, 0.0002739800000000, 0.0000928000000000 ] - [ 0.0037982500000000, -0.0041411100000000, 0.0005854800000000 ] - [ -0.0046241300000000, 0.0003881900000000, 0.0011424100000000 ] - [ 0.0037982500000000, 0.0041411100000000, 0.0005854800000000 ] - [ -0.0046241300000000, -0.0003881900000000, 0.0011424100000000 ] - [ -0.0281955700000000, 0.0000000000000000, -0.0203223700000000 ] - [ -0.0265214900000000, 0.0000000000000000, 0.0401540100000000 ] - [ 0.0002473200000000, 0.0000000000000000, -0.0003308900000000 ] - [ -0.0005800600000000, 0.0000000000000000, -0.0016967700000000 ] - [ 0.2371463300000000, 0.0000000000000000, 0.0089901000000000 ] - [ -0.0221713500000000, 0.0000000000000000, 0.0003945100000000 ] - [ 0.0020783500000000, 0.0000000000000000, 0.0002428800000000 ] - [ -0.0004267600000000, 0.0000000000000000, 0.0003069400000000 ] - [ -0.0032471700000000, -0.0054441400000000, -0.0006282300000000 ] - [ 0.0012281200000000, 0.0083250000000000, 0.0006863100000000 ] - [ -0.0032471700000000, 0.0054441400000000, -0.0006282300000000 ] - [ 0.0012281200000000, -0.0083250000000000, 0.0006863100000000 ] - [ 0.0658531300000000, 0.0000000000000000, 0.0239918200000000 ] - [ -0.0087423500000000, 0.0000000000000000, -0.0017473100000000 ] - [ 0.0009036000000000, 0.0000000000000000, 0.0001304000000000 ] - [ -0.0007843500000000, 0.0000000000000000, 0.0001501600000000 ] - [ -0.0011099600000000, -0.0001977700000000, 0.0007418700000000 ] - [ 0.0007871600000000, 0.0001573500000000, -0.0003300700000000 ] - [ -0.0011099600000000, 0.0001977700000000, 0.0007418700000000 ] - [ 0.0007871600000000, -0.0001573500000000, -0.0003300700000000 ] - [ -0.0004478400000000, 0.0009264900000000, -0.0002827800000000 ] - [ -0.0009555800000000, -0.0006781600000000, 0.0009138100000000 ] - [ -0.0004478400000000, -0.0009264900000000, -0.0002827800000000 ] - [ -0.0009555800000000, 0.0006781600000000, 0.0009138100000000 ] - [ -0.0398401600000000, 0.0000000000000000, -0.0013286500000000 ] - [ 0.0077005500000000, 0.0000000000000000, -0.0024130900000000 ] - [ 0.0000565100000000, 0.0000000000000000, -0.0004205700000000 ] - [ 0.0012178800000000, 0.0000000000000000, -0.0005338000000000 ] - [ -0.0514635300000000, 0.0000000000000000, 0.0085324900000000 ] - [ 0.0072893500000000, 0.0000000000000000, 0.0040023700000000 ] - [ -0.0006452100000000, 0.0000000000000000, -0.0001168700000000 ] - [ 0.0001805400000000, 0.0000000000000000, 0.0002376300000000 ] - [ -0.0000612100000000, -0.0001668000000000, -0.0006977900000000 ] - [ 0.0016262700000000, -0.0008379000000000, -0.0003229700000000 ] - [ -0.0143543700000000, -0.0052024100000000, -0.0008360900000000 ] - [ 0.0046252800000000, -0.0016423000000000, -0.0004702600000000 ] - [ -0.0143543700000000, 0.0052024100000000, -0.0008360900000000 ] - [ 0.0046252800000000, 0.0016423000000000, -0.0004702600000000 ] - [ -0.0000612100000000, 0.0001668000000000, -0.0006977900000000 ] - [ 0.0016262700000000, 0.0008379000000000, -0.0003229700000000 ] - [ 0.0173280400000000, 0.0000000000000000, -0.0002896300000000 ] - [ -0.0931433300000000, 0.0000000000000000, 0.0125832000000000 ] - [ 0.0002805200000000, 0.0000000000000000, -0.0005960600000000 ] - [ -0.0007283800000000, 0.0000000000000000, 0.0002259900000000 ] - [ -0.0024650700000000, 0.0024758800000000, -0.0001705300000000 ] - [ 0.0024118300000000, -0.0025940600000000, 0.0003427500000000 ] - [ -0.0024650700000000, -0.0024758800000000, -0.0001705300000000 ] - [ 0.0024118300000000, 0.0025940600000000, 0.0003427500000000 ] - [ -0.0331717500000000, 0.0000000000000000, -0.0391514100000000 ] - [ 0.0154600300000000, 0.0000000000000000, -0.0030614200000000 ] - [ -0.0002927700000000, 0.0000000000000000, -0.0003520600000000 ] - [ 0.0008324100000000, 0.0000000000000000, -0.0001018800000000 ] - [ -0.0032183100000000, -0.0002639800000000, 0.0014588000000000 ] - [ 0.0030273300000000, 0.0004059900000000, -0.0008658000000000 ] - [ -0.0032183100000000, 0.0002639800000000, 0.0014588000000000 ] - [ 0.0030273300000000, -0.0004059900000000, -0.0008658000000000 ] - [ 0.0043988200000000, 0.0043933200000000, 0.0038548400000000 ] - [ 0.0000042800000000, -0.0091381700000000, -0.0100880700000000 ] - [ -0.0002652800000000, -0.0010919400000000, 0.0003194100000000 ] - [ -0.0007683900000000, -0.0000418000000000, 0.0007013800000000 ] - [ 0.0043988200000000, -0.0043933200000000, 0.0038548400000000 ] - [ 0.0000042800000000, 0.0091381700000000, -0.0100880700000000 ] - [ -0.0002652800000000, 0.0010919400000000, 0.0003194100000000 ] - [ -0.0007683900000000, 0.0000418000000000, 0.0007013800000000 ] - [ 0.0002143700000000, 0.0008642100000000, 0.0000828400000000 ] - [ 0.0005873500000000, -0.0009918200000000, -0.0008186500000000 ] - [ 0.0002143700000000, -0.0008642100000000, 0.0000828400000000 ] - [ 0.0005873500000000, 0.0009918200000000, -0.0008186500000000 ] - [ 0.0003685200000000, 0.0004300100000000, 0.0003239000000000 ] - [ -0.0016165800000000, -0.0006677400000000, 0.0001974800000000 ] - [ 0.0003685200000000, -0.0004300100000000, 0.0003239000000000 ] - [ -0.0016165800000000, 0.0006677400000000, 0.0001974800000000 ] - [ -0.0126341200000000, 0.0000000000000000, -0.0065775300000000 ] - [ 0.0032179500000000, 0.0000000000000000, 0.0001129400000000 ] - [ 0.0005185800000000, 0.0000000000000000, -0.0004203700000000 ] - [ 0.0011667300000000, 0.0000000000000000, -0.0005199800000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0014953300000000, 0.0018847600000000, -0.0007350000000000 ] - [ -0.0010919000000000, 0.0025277500000000, -0.0006108600000000 ] - [ -0.0054221500000000, -0.0018275200000000, 0.0024566600000000 ] - [ 0.0116320700000000, -0.0006449400000000, 0.0053037800000000 ] - [ 0.0061355400000000, -0.0013184400000000, -0.0026589000000000 ] - [ -0.0108227600000000, -0.0001266200000000, -0.0054810600000000 ] - [ -0.0007611900000000, 0.0023644900000000, 0.0005226200000000 ] - [ 0.0018340500000000, 0.0030082500000000, 0.0003950700000000 ] - [ 0.0001459400000000, -0.0023465500000000, 0.0021021600000000 ] - [ -0.0005118500000000, -0.0013593100000000, 0.0001911300000000 ] - [ -0.0005668900000000, 0.0019396400000000, -0.0006851600000000 ] - [ -0.0003642500000000, 0.0008933200000000, 0.0000392200000000 ] - [ -0.0008881000000000, -0.0019005700000000, -0.0018937600000000 ] - [ -0.0002258700000000, -0.0008901300000000, 0.0000274100000000 ] - [ -0.0001724400000000, 0.0024136700000000, 0.0008958000000000 ] - [ -0.0003739200000000, 0.0013731700000000, 0.0001775300000000 ] - [ 0.0120820500000000, 0.0449590400000000, 0.0186399600000000 ] - [ -0.0025595400000000, 0.0000872100000000, -0.0009715800000000 ] - [ -0.0118543800000000, 0.0453693400000000, -0.0166754600000000 ] - [ 0.0028123400000000, 0.0000623100000000, 0.0029295600000000 ] - [ -0.0000643600000000, -0.0081663100000000, -0.0009400200000000 ] - [ -0.0001576100000000, -0.0107166000000000, -0.0009139300000000 ] - [ -0.0001196100000000, 0.0072008400000000, -0.0009740500000000 ] - [ -0.0001172800000000, 0.0068386900000000, -0.0009696500000000 ] - [ 0.0005348900000000, -0.2870717800000000, -0.0006547300000000 ] - [ 0.0007349400000000, -0.0049863900000000, 0.0003191300000000 ] - [ 0.0007381200000000, 0.0180151900000000, 0.0003242300000000 ] - [ 0.0007351900000000, 0.0047923000000000, 0.0003255900000000 ] - [ 0.0047178200000000, -0.0002326500000000, 0.0056310800000000 ] - [ -0.0090257400000000, 0.0025976300000000, 0.0047176000000000 ] - [ -0.0062283700000000, -0.0002692800000000, -0.0063259000000000 ] - [ 0.0076083700000000, 0.0025717000000000, -0.0053977700000000 ] - [ 0.0000533100000000, -0.0055825600000000, -0.0000355200000000 ] - [ 0.0000276500000000, -0.0002199200000000, 0.0000972700000000 ] - [ 0.0000259100000000, 0.0006574900000000, 0.0001014000000000 ] - [ 0.0000262500000000, 0.0003069600000000, 0.0001028800000000 ] - [ 0.0017905300000000, -0.0000637200000000, -0.0017147000000000 ] - [ -0.0014375900000000, 0.0000204300000000, -0.0020839900000000 ] - [ -0.0018489400000000, -0.0000670200000000, 0.0015144100000000 ] - [ 0.0013861900000000, 0.0000179200000000, 0.0018862200000000 ] - [ -0.0020168900000000, -0.0005005600000000, 0.0019419500000000 ] - [ 0.0003165200000000, -0.0006470400000000, 0.0019349800000000 ] - [ 0.0003203600000000, -0.0004964800000000, -0.0010516800000000 ] - [ -0.0020216800000000, -0.0006451600000000, -0.0010461900000000 ] - [ 0.0006340800000000, 0.0162659100000000, -0.0005442000000000 ] - [ 0.0006437100000000, 0.0008964100000000, -0.0004699800000000 ] - [ 0.0006480800000000, -0.0023883900000000, -0.0004695800000000 ] - [ 0.0006479200000000, -0.0008073600000000, -0.0004728700000000 ] - [ -0.0001812600000000, 0.0167431800000000, 0.0000139400000000 ] - [ -0.0002299600000000, 0.0015370800000000, 0.0001138500000000 ] - [ -0.0002371100000000, -0.0028167300000000, 0.0001161400000000 ] - [ -0.0002345900000000, -0.0009874800000000, 0.0001120600000000 ] - [ 0.0011697300000000, -0.0179122200000000, 0.0006943600000000 ] - [ 0.0008726300000000, -0.0027565400000000, 0.0001065600000000 ] - [ 0.0051503100000000, 0.0992543600000000, 0.0139799600000000 ] - [ 0.0002149800000000, 0.0016251800000000, -0.0009200500000000 ] - [ -0.0039371200000000, 0.0936023100000000, -0.0141952000000000 ] - [ 0.0008110100000000, 0.0027706000000000, -0.0001089200000000 ] - [ -0.0001407900000000, -0.0167314300000000, -0.0017221800000000 ] - [ 0.0001582800000000, -0.0015759000000000, -0.0011312000000000 ] - [ -0.0002687600000000, 0.0041686200000000, -0.0001963700000000 ] - [ -0.0004807000000000, 0.0167322200000000, -0.0001377500000000 ] - [ -0.0002385800000000, -0.0024569100000000, -0.0002004900000000 ] - [ -0.0002355100000000, -0.0039825700000000, -0.0002027000000000 ] - [ -0.0121803100000000, -0.0063362300000000, -0.0074505300000000 ] - [ 0.0033936400000000, -0.0008199900000000, -0.0005042600000000 ] - [ 0.0117684100000000, -0.0063881700000000, 0.0080577800000000 ] - [ -0.0038929800000000, -0.0008129000000000, 0.0010672700000000 ] - [ 0.0003806500000000, 0.0151473500000000, -0.0000543100000000 ] - [ 0.0002574200000000, 0.0015539100000000, -0.0002921300000000 ] - [ 0.0002360700000000, -0.0043582900000000, -0.0002873900000000 ] - [ 0.0002381700000000, -0.0018364700000000, -0.0002812000000000 ] - [ 0.0039651500000000, -0.0075112600000000, -0.0114925300000000 ] - [ 0.0001452400000000, 0.0000702800000000, 0.0001532300000000 ] - [ -0.0035123000000000, -0.0075658600000000, 0.0119500100000000 ] - [ 0.0003338700000000, 0.0000798700000000, 0.0002447100000000 ] - [ 0.0004501500000000, 0.0048214600000000, 0.0009518600000000 ] - [ 0.0027054900000000, 0.0050923400000000, 0.0005642600000000 ] - [ -0.0003410200000000, -0.0058102700000000, 0.0005304800000000 ] - [ -0.0020963700000000, -0.0059401800000000, -0.0000059000000000 ] - [ -0.0015041400000000, 0.0060367000000000, 0.0000603500000000 ] - [ -0.0037412000000000, 0.0063176200000000, 0.0004350400000000 ] - [ -0.0006854800000000, -0.0046382500000000, 0.0004966100000000 ] - [ 0.0010596200000000, -0.0047646000000000, 0.0010315000000000 ] - [ -0.0008639500000000, -0.0000105900000000, -0.0002839700000000 ] - [ 0.0012931200000000, -0.0000855700000000, 0.0009973000000000 ] - [ 0.0013383300000000, -0.0000031900000000, 0.0000630100000000 ] - [ -0.0008253500000000, -0.0000798300000000, -0.0012247200000000 ] - [ -0.0021167100000000, 0.0000858700000000, 0.0014234500000000 ] - [ 0.0003479700000000, -0.0001852700000000, 0.0003701800000000 ] - [ 0.0008298300000000, 0.0000905800000000, -0.0004817600000000 ] - [ -0.0016424900000000, -0.0001784800000000, 0.0005764000000000 ] - [ 0.0008412800000000, -0.0020998300000000, -0.0004014300000000 ] - [ 0.0008506000000000, 0.0008343400000000, -0.0004431400000000 ] - [ 0.0008504400000000, -0.0009129400000000, -0.0004464800000000 ] - [ 0.0008504400000000, -0.0007950500000000, -0.0004468200000000 ]- atom: 25 displacement: [ -0.0001900811396426, 0.0000000000000000, 0.0099981932948084 ] forces: - [ 0.0001648000000000, -0.0005201700000000, -0.0005632200000000 ] - [ 0.0006189800000000, -0.0005844700000000, -0.0005103300000000 ] - [ -0.0050763000000000, 0.0037344200000000, -0.0029367000000000 ] - [ 0.0086700500000000, 0.0055543600000000, -0.0040880400000000 ] - [ -0.0050763000000000, -0.0037344200000000, -0.0029367000000000 ] - [ 0.0086700500000000, -0.0055543600000000, -0.0040880400000000 ] - [ 0.0001648000000000, 0.0005201700000000, -0.0005632200000000 ] - [ 0.0006189800000000, 0.0005844700000000, -0.0005103300000000 ] - [ -0.0007597400000000, 0.0004953200000000, 0.0095833700000000 ] - [ -0.0000770500000000, 0.0001060400000000, 0.0014957200000000 ] - [ -0.0003400400000000, -0.0002309800000000, 0.0006486000000000 ] - [ -0.0003680100000000, -0.0002711400000000, 0.0003961800000000 ] - [ -0.0007597400000000, -0.0004953200000000, 0.0095833700000000 ] - [ -0.0000770500000000, -0.0001060400000000, 0.0014957200000000 ] - [ -0.0003400400000000, 0.0002309800000000, 0.0006486000000000 ] - [ -0.0003680100000000, 0.0002711400000000, 0.0003961800000000 ] - [ -0.0017402400000000, 0.0035737300000000, -0.0042870000000000 ] - [ -0.0003740400000000, 0.0006583900000000, -0.0000407200000000 ] - [ -0.0017402400000000, -0.0035737300000000, -0.0042870000000000 ] - [ -0.0003740400000000, -0.0006583900000000, -0.0000407200000000 ] - [ 0.0398969000000000, 0.0000000000000000, 0.0053236100000000 ] - [ -0.0188293000000000, 0.0000000000000000, 0.0134199400000000 ] - [ -0.0002123100000000, 0.0000000000000000, -0.0009633100000000 ] - [ 0.0000112400000000, 0.0000000000000000, -0.0013614400000000 ] - [ -0.0021334600000000, 0.0000000000000000, -0.2701290700000000 ] - [ 0.0001848200000000, 0.0000000000000000, -0.0071467500000000 ] - [ 0.0008396700000000, 0.0000000000000000, -0.0006066900000000 ] - [ 0.0007282600000000, 0.0000000000000000, -0.0001680200000000 ] - [ -0.0004733800000000, 0.0058663300000000, 0.0013538500000000 ] - [ -0.0016939400000000, 0.0051953600000000, 0.0020592400000000 ] - [ -0.0004733800000000, -0.0058663300000000, 0.0013538500000000 ] - [ -0.0016939400000000, -0.0051953600000000, 0.0020592400000000 ] - [ -0.0282666000000000, 0.0000000000000000, 0.0867203800000000 ] - [ -0.0006477900000000, 0.0000000000000000, 0.0023606800000000 ] - [ -0.0000138100000000, 0.0000000000000000, 0.0000888300000000 ] - [ 0.0000072500000000, 0.0000000000000000, -0.0000179300000000 ] - [ -0.0014512000000000, -0.0005214600000000, 0.0046413100000000 ] - [ 0.0013634000000000, -0.0005686900000000, 0.0035455100000000 ] - [ -0.0014512000000000, 0.0005214600000000, 0.0046413100000000 ] - [ 0.0013634000000000, 0.0005686900000000, 0.0035455100000000 ] - [ 0.0002537200000000, 0.0018350300000000, -0.0024777500000000 ] - [ -0.0013757300000000, 0.0013996200000000, -0.0016475900000000 ] - [ 0.0002537200000000, -0.0018350300000000, -0.0024777500000000 ] - [ -0.0013757300000000, -0.0013996200000000, -0.0016475900000000 ] - [ 0.0167043300000000, 0.0000000000000000, 0.0242079400000000 ] - [ 0.0022888600000000, 0.0000000000000000, 0.0001957800000000 ] - [ 0.0006645000000000, 0.0000000000000000, -0.0003944200000000 ] - [ 0.0007029800000000, 0.0000000000000000, -0.0003017500000000 ] - [ -0.0204540400000000, 0.0000000000000000, 0.0362038200000000 ] - [ -0.0004786900000000, 0.0000000000000000, 0.0023160400000000 ] - [ -0.0001634100000000, 0.0000000000000000, 0.0001818700000000 ] - [ -0.0002795000000000, 0.0000000000000000, 0.0003287600000000 ] - [ 0.0008741900000000, 0.0001803000000000, 0.0002393300000000 ] - [ 0.0007515100000000, -0.0010899100000000, -0.0000255500000000 ] - [ 0.0010942600000000, 0.0114822800000000, 0.0156905200000000 ] - [ 0.0005388300000000, 0.0000579100000000, 0.0009004300000000 ] - [ 0.0010942600000000, -0.0114822800000000, 0.0156905200000000 ] - [ 0.0005388300000000, -0.0000579100000000, 0.0009004300000000 ] - [ 0.0008741900000000, -0.0001803000000000, 0.0002393300000000 ] - [ 0.0007515100000000, 0.0010899100000000, -0.0000255500000000 ] - [ -0.0087361600000000, 0.0000000000000000, 0.0098946500000000 ] - [ -0.0180320200000000, 0.0000000000000000, 0.0184737300000000 ] - [ -0.0001414400000000, 0.0000000000000000, -0.0001113300000000 ] - [ -0.0005057500000000, 0.0000000000000000, 0.0001227300000000 ] - [ 0.0012666100000000, -0.0009480800000000, 0.0027248800000000 ] - [ 0.0001873100000000, -0.0008284100000000, 0.0012531700000000 ] - [ 0.0012666100000000, 0.0009480800000000, 0.0027248800000000 ] - [ 0.0001873100000000, 0.0008284100000000, 0.0012531700000000 ] - [ 0.0328806300000000, 0.0000000000000000, 0.0842081400000000 ] - [ 0.0033048600000000, 0.0000000000000000, -0.0005952300000000 ] - [ 0.0003696500000000, 0.0000000000000000, -0.0000430700000000 ] - [ 0.0001827700000000, 0.0000000000000000, -0.0002302300000000 ] - [ 0.0005530400000000, -0.0018185200000000, 0.0027546800000000 ] - [ -0.0002751100000000, -0.0009126600000000, 0.0005171500000000 ] - [ 0.0005530400000000, 0.0018185200000000, 0.0027546800000000 ] - [ -0.0002751100000000, 0.0009126600000000, 0.0005171500000000 ] - [ -0.0084884500000000, -0.0073079800000000, -0.0039213200000000 ] - [ 0.0027395300000000, -0.0047525500000000, -0.0038020600000000 ] - [ -0.0003800800000000, -0.0005819400000000, 0.0002942900000000 ] - [ -0.0004258600000000, -0.0004221500000000, 0.0002216400000000 ] - [ -0.0084884500000000, 0.0073079800000000, -0.0039213200000000 ] - [ 0.0027395300000000, 0.0047525500000000, -0.0038020600000000 ] - [ -0.0003800800000000, 0.0005819400000000, 0.0002942900000000 ] - [ -0.0004258600000000, 0.0004221500000000, 0.0002216400000000 ] - [ 0.0001712400000000, -0.0001290700000000, -0.0024974100000000 ] - [ -0.0007614000000000, -0.0007374600000000, -0.0023019000000000 ] - [ 0.0001712400000000, 0.0001290700000000, -0.0024974100000000 ] - [ -0.0007614000000000, 0.0007374600000000, -0.0023019000000000 ] - [ 0.0005425100000000, -0.0005883900000000, -0.0015542000000000 ] - [ -0.0011698600000000, 0.0004407400000000, -0.0015482000000000 ] - [ 0.0005425100000000, 0.0005883900000000, -0.0015542000000000 ] - [ -0.0011698600000000, -0.0004407400000000, -0.0015482000000000 ] - [ 0.0086911000000000, 0.0000000000000000, -0.0315679900000000 ] - [ 0.0006569500000000, 0.0000000000000000, -0.0017291100000000 ] - [ 0.0008358500000000, 0.0000000000000000, -0.0005030900000000 ] - [ 0.0008245400000000, 0.0000000000000000, -0.0004132000000000 ]- atom: 25 displacement: [ 0.0001900811396426, 0.0000000000000000, -0.0099981932948084 ] forces: - [ 0.0005762400000000, 0.0000422100000000, 0.0003432200000000 ] - [ 0.0001133800000000, 0.0001080600000000, 0.0002893000000000 ] - [ 0.0058088200000000, -0.0041969800000000, 0.0026961000000000 ] - [ -0.0079178100000000, -0.0060109600000000, 0.0038095600000000 ] - [ 0.0058088200000000, 0.0041969800000000, 0.0026961000000000 ] - [ -0.0079178100000000, 0.0060109600000000, 0.0038095600000000 ] - [ 0.0005762400000000, -0.0000422100000000, 0.0003432200000000 ] - [ 0.0001133800000000, -0.0001080600000000, 0.0002893000000000 ] - [ 0.0000158900000000, -0.0010105700000000, -0.0093793500000000 ] - [ -0.0006566700000000, -0.0005839200000000, -0.0012778600000000 ] - [ -0.0003985500000000, -0.0002413800000000, -0.0004304900000000 ] - [ -0.0003676300000000, -0.0002036800000000, -0.0001791400000000 ] - [ 0.0000158900000000, 0.0010105700000000, -0.0093793500000000 ] - [ -0.0006566700000000, 0.0005839200000000, -0.0012778600000000 ] - [ -0.0003985500000000, 0.0002413800000000, -0.0004304900000000 ] - [ -0.0003676300000000, 0.0002036800000000, -0.0001791400000000 ] - [ 0.0020036200000000, -0.0034897400000000, 0.0063348500000000 ] - [ 0.0006118100000000, -0.0006603600000000, 0.0019872000000000 ] - [ 0.0020036200000000, 0.0034897400000000, 0.0063348500000000 ] - [ 0.0006118100000000, 0.0006603600000000, 0.0019872000000000 ] - [ -0.0402086100000000, 0.0000000000000000, -0.0073797000000000 ] - [ 0.0187194200000000, 0.0000000000000000, -0.0152231300000000 ] - [ -0.0000182200000000, 0.0000000000000000, -0.0009832600000000 ] - [ -0.0002529200000000, 0.0000000000000000, -0.0005741800000000 ] - [ 0.0075333000000000, 0.0000000000000000, 0.2698376100000000 ] - [ 0.0012625200000000, 0.0000000000000000, 0.0077750800000000 ] - [ 0.0006338100000000, 0.0000000000000000, 0.0012567400000000 ] - [ 0.0007493200000000, 0.0000000000000000, 0.0008141700000000 ] - [ -0.0010003400000000, -0.0058778000000000, -0.0019764700000000 ] - [ 0.0002189200000000, -0.0052322600000000, -0.0026752200000000 ] - [ -0.0010003400000000, 0.0058778000000000, -0.0019764700000000 ] - [ 0.0002189200000000, 0.0052322600000000, -0.0026752200000000 ] - [ 0.0279396900000000, 0.0000000000000000, -0.0851978600000000 ] - [ 0.0006971000000000, 0.0000000000000000, -0.0021574600000000 ] - [ 0.0000668300000000, 0.0000000000000000, 0.0001037500000000 ] - [ 0.0000464900000000, 0.0000000000000000, 0.0002190100000000 ] - [ 0.0013910300000000, 0.0005193900000000, -0.0048413100000000 ] - [ -0.0014086700000000, 0.0005664200000000, -0.0037577300000000 ] - [ 0.0013910300000000, -0.0005193900000000, -0.0048413100000000 ] - [ -0.0014086700000000, -0.0005664200000000, -0.0037577300000000 ] - [ -0.0019497500000000, -0.0018261000000000, 0.0033669600000000 ] - [ -0.0003264700000000, -0.0013942900000000, 0.0025452600000000 ] - [ -0.0019497500000000, 0.0018261000000000, 0.0033669600000000 ] - [ -0.0003264700000000, 0.0013942900000000, 0.0025452600000000 ] - [ -0.0144430500000000, 0.0000000000000000, -0.0227371600000000 ] - [ -0.0009870600000000, 0.0000000000000000, -0.0011377300000000 ] - [ 0.0006320900000000, 0.0000000000000000, -0.0005443800000000 ] - [ 0.0005945700000000, 0.0000000000000000, -0.0006437100000000 ] - [ 0.0184316600000000, 0.0000000000000000, -0.0341688300000000 ] - [ 0.0000049700000000, 0.0000000000000000, -0.0020805000000000 ] - [ -0.0003098400000000, 0.0000000000000000, 0.0000490200000000 ] - [ -0.0001911600000000, 0.0000000000000000, -0.0001059100000000 ] - [ 0.0001561900000000, -0.0014060400000000, -0.0012650800000000 ] - [ 0.0002773100000000, -0.0000824700000000, -0.0009971100000000 ] - [ -0.0000777400000000, -0.0130722900000000, -0.0168451600000000 ] - [ 0.0004938500000000, -0.0012360400000000, -0.0019197200000000 ] - [ -0.0000777400000000, 0.0130722900000000, -0.0168451600000000 ] - [ 0.0004938500000000, 0.0012360400000000, -0.0019197200000000 ] - [ 0.0001561900000000, 0.0014060400000000, -0.0012650800000000 ] - [ 0.0002773100000000, 0.0000824700000000, -0.0009971100000000 ] - [ 0.0082888600000000, 0.0000000000000000, -0.0103029800000000 ] - [ 0.0175943100000000, 0.0000000000000000, -0.0186597200000000 ] - [ -0.0003448800000000, 0.0000000000000000, -0.0002844000000000 ] - [ 0.0000355000000000, 0.0000000000000000, -0.0005292400000000 ] - [ -0.0017799400000000, 0.0009340800000000, -0.0021969800000000 ] - [ -0.0006628600000000, 0.0008268800000000, -0.0007064500000000 ] - [ -0.0017799400000000, -0.0009340800000000, -0.0021969800000000 ] - [ -0.0006628600000000, -0.0008268800000000, -0.0007064500000000 ] - [ -0.0354123500000000, 0.0000000000000000, -0.0890581500000000 ] - [ -0.0027978700000000, 0.0000000000000000, -0.0000024400000000 ] - [ 0.0001032300000000, 0.0000000000000000, -0.0005250300000000 ] - [ 0.0002974100000000, 0.0000000000000000, -0.0003314800000000 ] - [ -0.0000638500000000, 0.0018273500000000, -0.0024101000000000 ] - [ 0.0007541500000000, 0.0009137000000000, -0.0001249400000000 ] - [ -0.0000638500000000, -0.0018273500000000, -0.0024101000000000 ] - [ 0.0007541500000000, -0.0009137000000000, -0.0001249400000000 ] - [ 0.0074545600000000, 0.0061216100000000, 0.0049430700000000 ] - [ -0.0038221100000000, 0.0035934800000000, 0.0047935700000000 ] - [ -0.0006530200000000, -0.0005948700000000, 0.0007218800000000 ] - [ -0.0006029400000000, -0.0007565200000000, 0.0007960700000000 ] - [ 0.0074545600000000, -0.0061216100000000, 0.0049430700000000 ] - [ -0.0038221100000000, -0.0035934800000000, 0.0047935700000000 ] - [ -0.0006530200000000, 0.0005948700000000, 0.0007218800000000 ] - [ -0.0006029400000000, 0.0007565200000000, 0.0007960700000000 ] - [ 0.0003057400000000, 0.0001357300000000, 0.0022705200000000 ] - [ 0.0012299100000000, 0.0007426400000000, 0.0020811000000000 ] - [ 0.0003057400000000, -0.0001357300000000, 0.0022705200000000 ] - [ 0.0012299100000000, -0.0007426400000000, 0.0020811000000000 ] - [ -0.0018336500000000, 0.0005891200000000, 0.0024956200000000 ] - [ -0.0001313000000000, -0.0004309400000000, 0.0024922600000000 ] - [ -0.0018336500000000, -0.0005891200000000, 0.0024956200000000 ] - [ -0.0001313000000000, 0.0004309400000000, 0.0024922600000000 ] - [ -0.0069623000000000, 0.0000000000000000, 0.0306181500000000 ] - [ 0.0010424000000000, 0.0000000000000000, 0.0008417500000000 ] - [ 0.0008638400000000, 0.0000000000000000, -0.0003815600000000 ] - [ 0.0008747400000000, 0.0000000000000000, -0.0004733300000000 ]- atom: 33 displacement: [ 0.0099998165048569, 0.0000000000000000, -0.0000605794452839 ] forces: - [ 0.0004978900000000, 0.0003776600000000, 0.0001981700000000 ] - [ 0.0003535600000000, -0.0009271000000000, -0.0004472400000000 ] - [ 0.0063176900000000, -0.0049775300000000, 0.0027971300000000 ] - [ 0.0069505000000000, 0.0059722400000000, -0.0044052300000000 ] - [ 0.0063176900000000, 0.0049775300000000, 0.0027971300000000 ] - [ 0.0069505000000000, -0.0059722400000000, -0.0044052300000000 ] - [ 0.0004978900000000, -0.0003776600000000, 0.0001981700000000 ] - [ 0.0003535600000000, 0.0009271000000000, -0.0004472400000000 ] - [ -0.0031817000000000, 0.0010137900000000, 0.0002189200000000 ] - [ 0.0010375200000000, -0.0003698000000000, 0.0002160300000000 ] - [ -0.0010800500000000, -0.0002897400000000, 0.0001072900000000 ] - [ 0.0002806300000000, -0.0002431000000000, 0.0001336400000000 ] - [ -0.0031817000000000, -0.0010137900000000, 0.0002189200000000 ] - [ 0.0010375200000000, 0.0003698000000000, 0.0002160300000000 ] - [ -0.0010800500000000, 0.0002897400000000, 0.0001072900000000 ] - [ 0.0002806300000000, 0.0002431000000000, 0.0001336400000000 ] - [ -0.0012776900000000, 0.0002123100000000, 0.0012886600000000 ] - [ 0.0021172500000000, 0.0001531500000000, 0.0007843700000000 ] - [ -0.0012776900000000, -0.0002123100000000, 0.0012886600000000 ] - [ 0.0021172500000000, -0.0001531500000000, 0.0007843700000000 ] - [ 0.0024443300000000, 0.0000000000000000, 0.0018477900000000 ] - [ 0.0026781400000000, 0.0000000000000000, -0.0076084800000000 ] - [ -0.0006516900000000, 0.0000000000000000, -0.0015366000000000 ] - [ 0.0004007200000000, 0.0000000000000000, -0.0004915000000000 ] - [ -0.0651345000000000, 0.0000000000000000, -0.0298404800000000 ] - [ 0.0095070300000000, 0.0000000000000000, -0.0002260300000000 ] - [ -0.0001414300000000, 0.0000000000000000, 0.0002662000000000 ] - [ 0.0015508200000000, 0.0000000000000000, 0.0003192800000000 ] - [ 0.0003572100000000, 0.0018339500000000, -0.0017530200000000 ] - [ -0.0015610100000000, -0.0013992600000000, 0.0010261700000000 ] - [ 0.0003572100000000, -0.0018339500000000, -0.0017530200000000 ] - [ -0.0015610100000000, 0.0013992600000000, 0.0010261700000000 ] - [ -0.5704202600000000, 0.0000000000000000, 0.1080344400000000 ] - [ 0.0090496300000000, 0.0000000000000000, -0.0000439900000000 ] - [ -0.0009375900000000, 0.0000000000000000, 0.0002829600000000 ] - [ 0.0009107200000000, 0.0000000000000000, -0.0000304800000000 ] - [ 0.0015521200000000, 0.0006101200000000, -0.0036346700000000 ] - [ 0.0003735800000000, -0.0009017700000000, 0.0038037600000000 ] - [ 0.0015521200000000, -0.0006101200000000, -0.0036346700000000 ] - [ 0.0003735800000000, 0.0009017700000000, 0.0038037600000000 ] - [ -0.0016618800000000, -0.0022393300000000, 0.0026114000000000 ] - [ -0.0013972200000000, 0.0020427200000000, -0.0018034200000000 ] - [ -0.0016618800000000, 0.0022393300000000, 0.0026114000000000 ] - [ -0.0013972200000000, -0.0020427200000000, -0.0018034200000000 ] - [ 0.3076986300000000, 0.0000000000000000, -0.0617184800000000 ] - [ -0.0069328100000000, 0.0000000000000000, 0.0004755500000000 ] - [ 0.0012773500000000, 0.0000000000000000, -0.0005803000000000 ] - [ 0.0000605500000000, 0.0000000000000000, -0.0003876700000000 ] - [ 0.1948029000000000, 0.0000000000000000, 0.0591574000000000 ] - [ -0.0073756000000000, 0.0000000000000000, -0.0003920500000000 ] - [ 0.0002416100000000, 0.0000000000000000, 0.0001610000000000 ] - [ -0.0007039600000000, 0.0000000000000000, 0.0000752100000000 ] - [ 0.0009970800000000, -0.0004566300000000, -0.0003384200000000 ] - [ -0.0000563000000000, -0.0006275600000000, -0.0005515800000000 ] - [ 0.0124318900000000, -0.0017342000000000, 0.0032980100000000 ] - [ -0.0015410900000000, -0.0002867200000000, -0.0005409800000000 ] - [ 0.0124318900000000, 0.0017342000000000, 0.0032980100000000 ] - [ -0.0015410900000000, 0.0002867200000000, -0.0005409800000000 ] - [ 0.0009970800000000, 0.0004566300000000, -0.0003384200000000 ] - [ -0.0000563000000000, 0.0006275600000000, -0.0005515800000000 ] - [ -0.0049885600000000, 0.0000000000000000, -0.0022801300000000 ] - [ -0.0075535100000000, 0.0000000000000000, 0.0134585000000000 ] - [ -0.0004407700000000, 0.0000000000000000, 0.0000542900000000 ] - [ -0.0000860600000000, 0.0000000000000000, -0.0003977100000000 ] - [ 0.0014555800000000, -0.0004741800000000, 0.0003822400000000 ] - [ -0.0013201300000000, 0.0005617100000000, 0.0004881800000000 ] - [ 0.0014555800000000, 0.0004741800000000, 0.0003822400000000 ] - [ -0.0013201300000000, -0.0005617100000000, 0.0004881800000000 ] - [ 0.0012632400000000, 0.0000000000000000, -0.0046633900000000 ] - [ -0.0036913800000000, 0.0000000000000000, 0.0003074600000000 ] - [ 0.0007635500000000, 0.0000000000000000, -0.0000643800000000 ] - [ -0.0002728500000000, 0.0000000000000000, -0.0004604700000000 ] - [ 0.0013622500000000, 0.0001867700000000, 0.0001890300000000 ] - [ -0.0010335800000000, -0.0002134900000000, 0.0007194300000000 ] - [ 0.0013622500000000, -0.0001867700000000, 0.0001890300000000 ] - [ -0.0010335800000000, 0.0002134900000000, 0.0007194300000000 ] - [ -0.0014131300000000, -0.0017840900000000, 0.0003119300000000 ] - [ 0.0000175000000000, 0.0005996600000000, 0.0017412200000000 ] - [ -0.0005980500000000, -0.0001235200000000, 0.0008734500000000 ] - [ -0.0004835500000000, -0.0010416800000000, 0.0001631800000000 ] - [ -0.0014131300000000, 0.0017840900000000, 0.0003119300000000 ] - [ 0.0000175000000000, -0.0005996600000000, 0.0017412200000000 ] - [ -0.0005980500000000, 0.0001235200000000, 0.0008734500000000 ] - [ -0.0004835500000000, 0.0010416800000000, 0.0001631800000000 ] - [ 0.0003952700000000, -0.0007401800000000, 0.0009519200000000 ] - [ -0.0006905900000000, 0.0001044100000000, -0.0013709800000000 ] - [ 0.0003952700000000, 0.0007401800000000, 0.0009519200000000 ] - [ -0.0006905900000000, -0.0001044100000000, -0.0013709800000000 ] - [ -0.0020636800000000, -0.0000905200000000, 0.0015812500000000 ] - [ 0.0000365600000000, 0.0006784300000000, -0.0009902600000000 ] - [ -0.0020636800000000, 0.0000905200000000, 0.0015812500000000 ] - [ 0.0000365600000000, -0.0006784300000000, -0.0009902600000000 ] - [ 0.1024979200000000, 0.0000000000000000, -0.0889720900000000 ] - [ -0.0018887800000000, 0.0000000000000000, 0.0000863900000000 ] - [ 0.0012063700000000, 0.0000000000000000, -0.0006031200000000 ] - [ 0.0005174000000000, 0.0000000000000000, -0.0003282700000000 ]- atom: 33 displacement: [ -0.0099998165048569, 0.0000000000000000, 0.0000605794452839 ] forces: - [ 0.0002421900000000, -0.0008558400000000, -0.0004129300000000 ] - [ 0.0003813100000000, 0.0004471000000000, 0.0002307900000000 ] - [ -0.0056114200000000, 0.0045572600000000, -0.0030634700000000 ] - [ -0.0061531500000000, -0.0063864400000000, 0.0041275500000000 ] - [ -0.0056114200000000, -0.0045572600000000, -0.0030634700000000 ] - [ -0.0061531500000000, 0.0063864400000000, 0.0041275500000000 ] - [ 0.0002421900000000, 0.0008558400000000, -0.0004129300000000 ] - [ 0.0003813100000000, -0.0004471000000000, 0.0002307900000000 ] - [ 0.0024274700000000, -0.0014821900000000, -0.0000250800000000 ] - [ -0.0017714000000000, -0.0001128100000000, 0.0000065100000000 ] - [ 0.0003402200000000, -0.0001896100000000, 0.0001062300000000 ] - [ -0.0010170700000000, -0.0002332000000000, 0.0000809000000000 ] - [ 0.0024274700000000, 0.0014821900000000, -0.0000250800000000 ] - [ -0.0017714000000000, 0.0001128100000000, 0.0000065100000000 ] - [ 0.0003402200000000, 0.0001896100000000, 0.0001062300000000 ] - [ -0.0010170700000000, 0.0002332000000000, 0.0000809000000000 ] - [ 0.0015161100000000, -0.0002312400000000, 0.0006539000000000 ] - [ -0.0018786800000000, -0.0001633800000000, 0.0011569900000000 ] - [ 0.0015161100000000, 0.0002312400000000, 0.0006539000000000 ] - [ -0.0018786800000000, 0.0001633800000000, 0.0011569900000000 ] - [ -0.0026265800000000, 0.0000000000000000, -0.0038019900000000 ] - [ -0.0029231700000000, 0.0000000000000000, 0.0056468000000000 ] - [ 0.0004151200000000, 0.0000000000000000, -0.0004147800000000 ] - [ -0.0006442200000000, 0.0000000000000000, -0.0014548100000000 ] - [ 0.0664525800000000, 0.0000000000000000, 0.0299147200000000 ] - [ -0.0080099600000000, 0.0000000000000000, 0.0008123000000000 ] - [ 0.0016150000000000, 0.0000000000000000, 0.0003823100000000 ] - [ -0.0000733400000000, 0.0000000000000000, 0.0003268100000000 ] - [ -0.0018187700000000, -0.0018261900000000, 0.0011021000000000 ] - [ 0.0000702100000000, 0.0014005300000000, -0.0016704900000000 ] - [ -0.0018187700000000, 0.0018261900000000, 0.0011021000000000 ] - [ 0.0000702100000000, -0.0014005300000000, -0.0016704900000000 ] - [ 0.5557670700000000, 0.0000000000000000, -0.0872858200000000 ] - [ -0.0090021200000000, 0.0000000000000000, 0.0002707300000000 ] - [ 0.0009890900000000, 0.0000000000000000, -0.0000789900000000 ] - [ -0.0008563400000000, 0.0000000000000000, 0.0002346600000000 ] - [ -0.0015856600000000, -0.0006114100000000, 0.0034570000000000 ] - [ -0.0004446500000000, 0.0008927600000000, -0.0039744500000000 ] - [ -0.0015856600000000, 0.0006114100000000, 0.0034570000000000 ] - [ -0.0004446500000000, -0.0008927600000000, -0.0039744500000000 ] - [ -0.0000440000000000, 0.0022502900000000, -0.0017326500000000 ] - [ -0.0003011300000000, -0.0020261600000000, 0.0026773200000000 ] - [ -0.0000440000000000, -0.0022502900000000, -0.0017326500000000 ] - [ -0.0003011300000000, 0.0020261600000000, 0.0026773200000000 ] - [ -0.2845952200000000, 0.0000000000000000, 0.0505729400000000 ] - [ 0.0082542100000000, 0.0000000000000000, -0.0014130000000000 ] - [ 0.0000202000000000, 0.0000000000000000, -0.0003634600000000 ] - [ 0.0012357200000000, 0.0000000000000000, -0.0005584800000000 ] - [ -0.2036252100000000, 0.0000000000000000, -0.0674745000000000 ] - [ 0.0068988300000000, 0.0000000000000000, 0.0006368400000000 ] - [ -0.0007150100000000, 0.0000000000000000, 0.0000630300000000 ] - [ 0.0002305300000000, 0.0000000000000000, 0.0001448700000000 ] - [ 0.0000329400000000, -0.0007281900000000, -0.0006833900000000 ] - [ 0.0010843900000000, -0.0005403700000000, -0.0004714500000000 ] - [ -0.0113655300000000, 0.0006583500000000, -0.0042590000000000 ] - [ 0.0025688400000000, -0.0008968600000000, -0.0004690100000000 ] - [ -0.0113655300000000, -0.0006583500000000, -0.0042590000000000 ] - [ 0.0025688400000000, 0.0008968600000000, -0.0004690100000000 ] - [ 0.0000329400000000, 0.0007281900000000, -0.0006833900000000 ] - [ 0.0010843900000000, 0.0005403700000000, -0.0004714500000000 ] - [ 0.0044549400000000, 0.0000000000000000, 0.0018864300000000 ] - [ 0.0071178700000000, 0.0000000000000000, -0.0138605500000000 ] - [ -0.0000445000000000, 0.0000000000000000, -0.0004480400000000 ] - [ -0.0003904400000000, 0.0000000000000000, -0.0000039600000000 ] - [ -0.0019379100000000, 0.0004731000000000, 0.0001770500000000 ] - [ 0.0008447500000000, -0.0005591600000000, 0.0000757400000000 ] - [ -0.0019379100000000, -0.0004731000000000, 0.0001770500000000 ] - [ 0.0008447500000000, 0.0005591600000000, 0.0000757400000000 ] - [ -0.0007951600000000, 0.0000000000000000, 0.0040893300000000 ] - [ 0.0041756700000000, 0.0000000000000000, -0.0008660500000000 ] - [ -0.0002872900000000, 0.0000000000000000, -0.0004964300000000 ] - [ 0.0007527600000000, 0.0000000000000000, -0.0000977700000000 ] - [ -0.0008770500000000, -0.0001914400000000, 0.0002054600000000 ] - [ 0.0015097800000000, 0.0002145200000000, -0.0003187900000000 ] - [ -0.0008770500000000, 0.0001914400000000, 0.0002054600000000 ] - [ 0.0015097800000000, -0.0002145200000000, -0.0003187900000000 ] - [ 0.0003684300000000, 0.0006033500000000, 0.0007087800000000 ] - [ -0.0010341200000000, -0.0017741000000000, -0.0007214600000000 ] - [ -0.0004345900000000, -0.0010495900000000, 0.0001495400000000 ] - [ -0.0005425900000000, -0.0001320100000000, 0.0008598600000000 ] - [ 0.0003684300000000, -0.0006033500000000, 0.0007087800000000 ] - [ -0.0010341200000000, 0.0017741000000000, -0.0007214600000000 ] - [ -0.0004345900000000, 0.0010495900000000, 0.0001495400000000 ] - [ -0.0005425900000000, 0.0001320100000000, 0.0008598600000000 ] - [ 0.0000593800000000, 0.0007284500000000, -0.0011794700000000 ] - [ 0.0011677100000000, -0.0001026500000000, 0.0011416900000000 ] - [ 0.0000593800000000, -0.0007284500000000, -0.0011794700000000 ] - [ 0.0011677100000000, 0.0001026500000000, 0.0011416900000000 ] - [ 0.0007591200000000, 0.0000932000000000, -0.0006406800000000 ] - [ -0.0013115200000000, -0.0006813100000000, 0.0019246100000000 ] - [ 0.0007591200000000, -0.0000932000000000, -0.0006406800000000 ] - [ -0.0013115200000000, 0.0006813100000000, 0.0019246100000000 ] - [ -0.0995373600000000, 0.0000000000000000, 0.0870419300000000 ] - [ 0.0035825200000000, 0.0000000000000000, -0.0009919400000000 ] - [ 0.0004944200000000, 0.0000000000000000, -0.0002900800000000 ] - [ 0.0011821700000000, 0.0000000000000000, -0.0005624100000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004593000000000, -0.0000115500000000, 0.0000378100000000 ] - [ 0.0002942100000000, -0.0000727500000000, -0.0000130900000000 ] - [ -0.0011507000000000, -0.0002052900000000, -0.0015510300000000 ] - [ 0.0012013000000000, -0.0005623700000000, -0.0006634900000000 ] - [ 0.0018604800000000, 0.0002824500000000, 0.0013216600000000 ] - [ -0.0004391100000000, -0.0000744000000000, 0.0004358100000000 ] - [ 0.0002761500000000, 0.0004667200000000, -0.0002544900000000 ] - [ 0.0004449300000000, 0.0004045000000000, -0.0002022900000000 ] - [ -0.0002468800000000, 0.0004316700000000, -0.0026923500000000 ] - [ -0.0003564900000000, -0.0003817500000000, 0.0000592700000000 ] - [ -0.0003654000000000, 0.0000071700000000, 0.0002319900000000 ] - [ -0.0003863200000000, -0.0000911800000000, 0.0001590800000000 ] - [ -0.0004800800000000, 0.0009158900000000, 0.0029639300000000 ] - [ -0.0003814000000000, 0.0000902400000000, 0.0001552600000000 ] - [ -0.0003713600000000, 0.0004826700000000, -0.0000159600000000 ] - [ -0.0003516600000000, 0.0003861100000000, 0.0000560600000000 ] - [ 0.0001669700000000, 0.0005574300000000, 0.0014930400000000 ] - [ 0.0000933900000000, -0.0000318700000000, 0.0008531400000000 ] - [ 0.0000666600000000, 0.0005697900000000, 0.0004539700000000 ] - [ 0.0001479700000000, -0.0000440800000000, 0.0011009000000000 ] - [ -0.0001094000000000, -0.0002979800000000, -0.0009642200000000 ] - [ -0.0001209300000000, -0.0005900100000000, -0.0009647400000000 ] - [ -0.0001198400000000, 0.0004796900000000, -0.0009734800000000 ] - [ -0.0001190200000000, 0.0004435600000000, -0.0009743600000000 ] - [ 0.0007063800000000, -0.0055816900000000, 0.0004319600000000 ] - [ 0.0007428800000000, -0.0002193500000000, 0.0003261200000000 ] - [ 0.0007386300000000, 0.0006582500000000, 0.0003232200000000 ] - [ 0.0007368300000000, 0.0003077000000000, 0.0003234800000000 ] - [ -0.0005464800000000, -0.0000572700000000, -0.0008354800000000 ] - [ -0.0008943300000000, 0.0000260200000000, -0.0008897100000000 ] - [ -0.0009361400000000, -0.0000719900000000, 0.0001977200000000 ] - [ -0.0005731200000000, 0.0000136700000000, 0.0002503400000000 ] - [ 0.0000632600000000, -0.2279487300000000, 0.0008826700000000 ] - [ 0.0000264600000000, -0.0001283900000000, 0.0000981300000000 ] - [ 0.0000267700000000, 0.0001447500000000, 0.0001025300000000 ] - [ 0.0000252900000000, 0.0000496000000000, 0.0001032100000000 ] - [ 0.0005671100000000, 0.0001530600000000, -0.0017434100000000 ] - [ -0.0009165600000000, 0.0001313500000000, -0.0001222800000000 ] - [ -0.0006338200000000, 0.0001529000000000, 0.0015604100000000 ] - [ 0.0008774000000000, 0.0001303200000000, -0.0000857700000000 ] - [ -0.0015676000000000, -0.0006510100000000, 0.0012145800000000 ] - [ -0.0005456100000000, -0.0000521500000000, 0.0003403300000000 ] - [ -0.0001198600000000, -0.0006592800000000, -0.0003342300000000 ] - [ -0.0011604900000000, -0.0000516700000000, 0.0005533300000000 ] - [ 0.0000604000000000, 0.0761685900000000, -0.0001939200000000 ] - [ 0.0006458200000000, 0.0001104300000000, -0.0004702700000000 ] - [ 0.0006484100000000, -0.0001402400000000, -0.0004722500000000 ] - [ 0.0006504500000000, -0.0000996700000000, -0.0004726600000000 ] - [ 0.0000560300000000, 0.0737166000000000, 0.0003923800000000 ] - [ -0.0002302900000000, -0.0001603600000000, 0.0001106700000000 ] - [ -0.0002363900000000, -0.0001606400000000, 0.0001117800000000 ] - [ -0.0002365100000000, -0.0000733200000000, 0.0001114300000000 ] - [ 0.0005641500000000, -0.0008975500000000, -0.0006329200000000 ] - [ 0.0005058500000000, -0.0007116700000000, -0.0005097500000000 ] - [ 0.0006133200000000, 0.0016591900000000, -0.0004802800000000 ] - [ 0.0005103800000000, -0.0004672900000000, -0.0005426900000000 ] - [ 0.0004198500000000, 0.0027687900000000, -0.0005242600000000 ] - [ 0.0005173800000000, 0.0006935200000000, -0.0004826200000000 ] - [ 0.0004649200000000, 0.0002817800000000, -0.0003875000000000 ] - [ 0.0005247300000000, 0.0004676100000000, -0.0005129300000000 ] - [ -0.0002580600000000, -0.0004223000000000, -0.0002120400000000 ] - [ -0.0002282200000000, -0.0002717700000000, -0.0002259300000000 ] - [ -0.0002401900000000, -0.0001512100000000, -0.0001982200000000 ] - [ -0.0002416400000000, -0.0001814400000000, -0.0001993200000000 ] - [ -0.0003856100000000, 0.0000149600000000, 0.0002184800000000 ] - [ -0.0002002600000000, 0.0000186800000000, 0.0003349000000000 ] - [ -0.0000899600000000, 0.0000184300000000, 0.0003388900000000 ] - [ -0.0002810400000000, 0.0000227900000000, 0.0002220600000000 ] - [ 0.0002377500000000, 0.0000075700000000, -0.0002897700000000 ] - [ 0.0002401900000000, 0.0001324200000000, -0.0002817700000000 ] - [ 0.0002399700000000, -0.0001852500000000, -0.0002787800000000 ] - [ 0.0002386600000000, -0.0001265400000000, -0.0002793800000000 ] - [ 0.0002711200000000, -0.0000624400000000, 0.0001845400000000 ] - [ 0.0002109500000000, 0.0000080400000000, 0.0003349800000000 ] - [ 0.0002080700000000, -0.0000639500000000, 0.0002122700000000 ] - [ 0.0002725800000000, 0.0000123400000000, 0.0000579200000000 ] - [ -0.0004215200000000, -0.0002088100000000, 0.0005728700000000 ] - [ -0.0004823900000000, -0.0002364200000000, 0.0006244800000000 ] - [ -0.0005177900000000, -0.0009866600000000, 0.0003689000000000 ] - [ -0.0005841600000000, -0.0009641600000000, 0.0003651500000000 ] - [ -0.0006113600000000, 0.0009814000000000, 0.0004440200000000 ] - [ -0.0005477100000000, 0.0009520900000000, 0.0003920800000000 ] - [ -0.0005111700000000, 0.0001890600000000, 0.0006514100000000 ] - [ -0.0004461900000000, 0.0002099300000000, 0.0006575000000000 ] - [ 0.0002686200000000, 0.0000000300000000, 0.0005555700000000 ] - [ 0.0006188700000000, 0.0000328200000000, 0.0001309000000000 ] - [ 0.0002072100000000, -0.0000017800000000, -0.0007883500000000 ] - [ -0.0001531000000000, 0.0000361800000000, -0.0003583000000000 ] - [ -0.0011264800000000, 0.0000583200000000, 0.0010000300000000 ] - [ -0.0001067600000000, -0.0003418800000000, 0.0008928000000000 ] - [ -0.0001589100000000, 0.0000621500000000, -0.0000641200000000 ] - [ -0.0011991600000000, -0.0003449400000000, 0.0000460700000000 ] - [ 0.0011192200000000, 0.0793209400000000, -0.0018912600000000 ] - [ 0.0008503000000000, 0.0001274200000000, -0.0004424700000000 ] - [ 0.0008497700000000, -0.0001995400000000, -0.0004453600000000 ] - [ 0.0008501300000000, -0.0001130000000000, -0.0004445500000000 ]- atom: 33 displacement: [ -0.0001900811396426, 0.0000000000000000, 0.0099981932948084 ] forces: - [ 0.0005377200000000, -0.0000716900000000, -0.0005967600000000 ] - [ 0.0000459400000000, 0.0000747900000000, -0.0004358000000000 ] - [ 0.0047750300000000, -0.0046763800000000, -0.0011965500000000 ] - [ -0.0030639000000000, -0.0032818600000000, 0.0007602400000000 ] - [ 0.0047750300000000, 0.0046763800000000, -0.0011965500000000 ] - [ -0.0030639000000000, 0.0032818600000000, 0.0007602400000000 ] - [ 0.0005377200000000, 0.0000716900000000, -0.0005967600000000 ] - [ 0.0000459400000000, -0.0000747900000000, -0.0004358000000000 ] - [ 0.0015559100000000, -0.0103831100000000, 0.0131355800000000 ] - [ -0.0008100000000000, -0.0000406100000000, 0.0001721100000000 ] - [ -0.0002082000000000, 0.0005136700000000, 0.0005893100000000 ] - [ -0.0004788600000000, -0.0000078800000000, 0.0002973800000000 ] - [ 0.0015559100000000, 0.0103831100000000, 0.0131355800000000 ] - [ -0.0008100000000000, 0.0000406100000000, 0.0001721100000000 ] - [ -0.0002082000000000, -0.0005136700000000, 0.0005893100000000 ] - [ -0.0004788600000000, 0.0000078800000000, 0.0002973800000000 ] - [ 0.0030400300000000, 0.0083136100000000, 0.0077793800000000 ] - [ 0.0002385900000000, 0.0013642000000000, 0.0022556200000000 ] - [ 0.0030400300000000, -0.0083136100000000, 0.0077793800000000 ] - [ 0.0002385900000000, -0.0013642000000000, 0.0022556200000000 ] - [ 0.0006514400000000, 0.0000000000000000, 0.0089136600000000 ] - [ 0.0006492300000000, 0.0000000000000000, 0.0076527900000000 ] - [ 0.0008072800000000, 0.0000000000000000, -0.0001698900000000 ] - [ -0.0001652800000000, 0.0000000000000000, -0.0000048100000000 ] - [ -0.0213950500000000, 0.0000000000000000, 0.0858356700000000 ] - [ 0.0024637600000000, 0.0000000000000000, 0.0026422400000000 ] - [ 0.0007247600000000, 0.0000000000000000, 0.0003241100000000 ] - [ 0.0006769200000000, 0.0000000000000000, 0.0002107000000000 ] - [ -0.0015812700000000, -0.0016545800000000, 0.0044318200000000 ] - [ -0.0004707400000000, -0.0019684600000000, 0.0033064300000000 ] - [ -0.0015812700000000, 0.0016545800000000, 0.0044318200000000 ] - [ -0.0004707400000000, 0.0019684600000000, 0.0033064300000000 ] - [ 0.1099832400000000, 0.0000000000000000, -0.8685754500000000 ] - [ -0.0003382500000000, 0.0000000000000000, -0.0046188700000000 ] - [ 0.0002163400000000, 0.0000000000000000, -0.0014017400000000 ] - [ -0.0001271300000000, 0.0000000000000000, -0.0004905200000000 ] - [ -0.0036289300000000, -0.0016649500000000, -0.0033973500000000 ] - [ 0.0038388600000000, 0.0000005800000000, -0.0041014800000000 ] - [ -0.0036289300000000, 0.0016649500000000, -0.0033973500000000 ] - [ 0.0038388600000000, -0.0000005800000000, -0.0041014800000000 ] - [ -0.0002471300000000, 0.0001722500000000, 0.0030778300000000 ] - [ -0.0013505800000000, -0.0008289700000000, 0.0032520400000000 ] - [ -0.0002471300000000, -0.0001722500000000, 0.0030778300000000 ] - [ -0.0013505800000000, 0.0008289700000000, 0.0032520400000000 ] - [ -0.0738869600000000, 0.0000000000000000, 0.1222335000000000 ] - [ -0.0007715900000000, 0.0000000000000000, 0.0019507100000000 ] - [ 0.0004557500000000, 0.0000000000000000, 0.0002623400000000 ] - [ 0.0006953000000000, 0.0000000000000000, -0.0001969900000000 ] - [ 0.0686065200000000, 0.0000000000000000, 0.1465170100000000 ] - [ 0.0018988800000000, 0.0000000000000000, 0.0003711500000000 ] - [ -0.0003062100000000, 0.0000000000000000, 0.0009919200000000 ] - [ -0.0000507100000000, 0.0000000000000000, 0.0004399300000000 ] - [ 0.0004676300000000, -0.0037003800000000, -0.0007398300000000 ] - [ 0.0005100700000000, -0.0010986000000000, -0.0005288100000000 ] - [ 0.0017201800000000, 0.0100445500000000, -0.0092744700000000 ] - [ -0.0000503100000000, 0.0007437500000000, -0.0012943500000000 ] - [ 0.0017201800000000, -0.0100445500000000, -0.0092744700000000 ] - [ -0.0000503100000000, -0.0007437500000000, -0.0012943500000000 ] - [ 0.0004676300000000, 0.0037003800000000, -0.0007398300000000 ] - [ 0.0005100700000000, 0.0010986000000000, -0.0005288100000000 ] - [ -0.0024397500000000, 0.0000000000000000, -0.0055012200000000 ] - [ 0.0031126500000000, 0.0000000000000000, -0.0049205700000000 ] - [ -0.0003526800000000, 0.0000000000000000, -0.0004816200000000 ] - [ 0.0004426400000000, 0.0000000000000000, -0.0007687300000000 ] - [ -0.0024143000000000, -0.0013496100000000, -0.0025656400000000 ] - [ -0.0002405900000000, -0.0002644300000000, -0.0010255100000000 ] - [ -0.0024143000000000, 0.0013496100000000, -0.0025656400000000 ] - [ -0.0002405900000000, 0.0002644300000000, -0.0010255100000000 ] - [ -0.0021728200000000, 0.0000000000000000, -0.0106061400000000 ] - [ -0.0005604900000000, 0.0000000000000000, -0.0024252300000000 ] - [ -0.0004731500000000, 0.0000000000000000, -0.0011773600000000 ] - [ 0.0002313800000000, 0.0000000000000000, -0.0006215200000000 ] - [ 0.0009663400000000, -0.0005092400000000, -0.0044775700000000 ] - [ 0.0007202900000000, 0.0000193700000000, -0.0008854200000000 ] - [ 0.0009663400000000, 0.0005092400000000, -0.0044775700000000 ] - [ 0.0007202900000000, -0.0000193700000000, -0.0008854200000000 ] - [ 0.0005807000000000, -0.0004896700000000, -0.0033960200000000 ] - [ -0.0028881400000000, 0.0000434700000000, -0.0034223000000000 ] - [ -0.0005929700000000, -0.0010311300000000, -0.0003249800000000 ] - [ -0.0005555100000000, -0.0008796300000000, -0.0000762100000000 ] - [ 0.0005807000000000, 0.0004896700000000, -0.0033960200000000 ] - [ -0.0028881400000000, -0.0000434700000000, -0.0034223000000000 ] - [ -0.0005929700000000, 0.0010311300000000, -0.0003249800000000 ] - [ -0.0005555100000000, 0.0008796300000000, -0.0000762100000000 ] - [ 0.0031025400000000, 0.0029314700000000, -0.0001323100000000 ] - [ -0.0009422600000000, 0.0000402800000000, 0.0001274600000000 ] - [ 0.0031025400000000, -0.0029314700000000, -0.0001323100000000 ] - [ -0.0009422600000000, -0.0000402800000000, 0.0001274600000000 ] - [ 0.0007376700000000, 0.0000432400000000, 0.0006769400000000 ] - [ -0.0039844100000000, 0.0021921700000000, 0.0010242800000000 ] - [ 0.0007376700000000, -0.0000432400000000, 0.0006769400000000 ] - [ -0.0039844100000000, -0.0021921700000000, 0.0010242800000000 ] - [ -0.0895928200000000, 0.0000000000000000, 0.5146195200000000 ] - [ 0.0007961400000000, 0.0000000000000000, 0.0025692700000000 ] - [ 0.0006980400000000, 0.0000000000000000, 0.0004815400000000 ] - [ 0.0008638100000000, 0.0000000000000000, -0.0000855300000000 ]- atom: 33 displacement: [ 0.0001900811396426, 0.0000000000000000, -0.0099981932948084 ] forces: - [ 0.0002005600000000, -0.0004040400000000, 0.0003829700000000 ] - [ 0.0006908900000000, -0.0005488400000000, 0.0002233700000000 ] - [ -0.0040336600000000, 0.0041964100000000, 0.0009743000000000 ] - [ 0.0037856900000000, 0.0027889700000000, -0.0009557900000000 ] - [ -0.0040336600000000, -0.0041964100000000, 0.0009743000000000 ] - [ 0.0037856900000000, -0.0027889700000000, -0.0009557900000000 ] - [ 0.0002005600000000, 0.0004040400000000, 0.0003829700000000 ] - [ 0.0006908900000000, 0.0005488400000000, 0.0002233700000000 ] - [ -0.0022763300000000, 0.0097266300000000, -0.0127585600000000 ] - [ 0.0000695700000000, -0.0004358900000000, 0.0000386800000000 ] - [ -0.0005282300000000, -0.0009872400000000, -0.0003759600000000 ] - [ -0.0002598000000000, -0.0004687000000000, -0.0000844100000000 ] - [ -0.0022763300000000, -0.0097266300000000, -0.0127585600000000 ] - [ 0.0000695700000000, 0.0004358900000000, 0.0000386800000000 ] - [ -0.0005282300000000, 0.0009872400000000, -0.0003759600000000 ] - [ -0.0002598000000000, 0.0004687000000000, -0.0000844100000000 ] - [ -0.0028066700000000, -0.0083101200000000, -0.0058132000000000 ] - [ 0.0000047800000000, -0.0013547200000000, -0.0002951700000000 ] - [ -0.0028066700000000, 0.0083101200000000, -0.0058132000000000 ] - [ 0.0000047800000000, 0.0013547200000000, -0.0002951700000000 ] - [ -0.0009139000000000, 0.0000000000000000, -0.0108036600000000 ] - [ -0.0008693500000000, 0.0000000000000000, -0.0095523600000000 ] - [ -0.0010453500000000, 0.0000000000000000, -0.0017749100000000 ] - [ -0.0000739600000000, 0.0000000000000000, -0.0019411600000000 ] - [ 0.0231201000000000, 0.0000000000000000, -0.0863142100000000 ] - [ -0.0009740300000000, 0.0000000000000000, -0.0019685600000000 ] - [ 0.0007546900000000, 0.0000000000000000, 0.0003358900000000 ] - [ 0.0007998400000000, 0.0000000000000000, 0.0004485800000000 ] - [ 0.0000932600000000, 0.0016408100000000, -0.0050709900000000 ] - [ -0.0009953100000000, 0.0019454200000000, -0.0039536300000000 ] - [ 0.0000932600000000, -0.0016408100000000, -0.0050709900000000 ] - [ -0.0009953100000000, -0.0019454200000000, -0.0039536300000000 ] - [ -0.0964354600000000, 0.0000000000000000, 0.8375030999999999 ] - [ 0.0003759500000000, 0.0000000000000000, 0.0048016700000000 ] - [ -0.0001610300000000, 0.0000000000000000, 0.0016047600000000 ] - [ 0.0001790400000000, 0.0000000000000000, 0.0006954100000000 ] - [ 0.0035576500000000, 0.0016596900000000, 0.0031539700000000 ] - [ -0.0038740300000000, 0.0000021300000000, 0.0038543700000000 ] - [ 0.0035576500000000, -0.0016596900000000, 0.0031539700000000 ] - [ -0.0038740300000000, -0.0000021300000000, 0.0038543700000000 ] - [ -0.0014548900000000, -0.0001777100000000, -0.0021677200000000 ] - [ -0.0003493600000000, 0.0008181800000000, -0.0023386000000000 ] - [ -0.0014548900000000, 0.0001777100000000, -0.0021677200000000 ] - [ -0.0003493600000000, -0.0008181800000000, -0.0023386000000000 ] - [ 0.0789673300000000, 0.0000000000000000, -0.1235489100000000 ] - [ 0.0020780100000000, 0.0000000000000000, -0.0028862900000000 ] - [ 0.0008408700000000, 0.0000000000000000, -0.0012071400000000 ] - [ 0.0006063800000000, 0.0000000000000000, -0.0007499900000000 ] - [ -0.0774996300000000, 0.0000000000000000, -0.1530510600000000 ] - [ -0.0023454600000000, 0.0000000000000000, -0.0001494200000000 ] - [ -0.0001685400000000, 0.0000000000000000, -0.0007693200000000 ] - [ -0.0004240500000000, 0.0000000000000000, -0.0002199200000000 ] - [ 0.0005612400000000, 0.0025231400000000, -0.0002869100000000 ] - [ 0.0005187900000000, -0.0000766700000000, -0.0004964200000000 ] - [ -0.0006882100000000, -0.0111691700000000, 0.0082355300000000 ] - [ 0.0010770000000000, -0.0019059100000000, 0.0002654400000000 ] - [ -0.0006882100000000, 0.0111691700000000, 0.0082355300000000 ] - [ 0.0010770000000000, 0.0019059100000000, 0.0002654400000000 ] - [ 0.0005612400000000, -0.0025231400000000, -0.0002869100000000 ] - [ 0.0005187900000000, 0.0000766700000000, -0.0004964200000000 ] - [ 0.0019243300000000, 0.0000000000000000, 0.0050471600000000 ] - [ -0.0035579100000000, 0.0000000000000000, 0.0044611900000000 ] - [ -0.0001276100000000, 0.0000000000000000, 0.0000817600000000 ] - [ -0.0009227000000000, 0.0000000000000000, 0.0003656200000000 ] - [ 0.0019321800000000, 0.0013463500000000, 0.0031105000000000 ] - [ -0.0002404600000000, 0.0002637500000000, 0.0015744100000000 ] - [ 0.0019321800000000, -0.0013463500000000, 0.0031105000000000 ] - [ -0.0002404600000000, -0.0002637500000000, 0.0015744100000000 ] - [ 0.0026502600000000, 0.0000000000000000, 0.0099330300000000 ] - [ 0.0010255100000000, 0.0000000000000000, 0.0018486200000000 ] - [ 0.0009494800000000, 0.0000000000000000, 0.0006164900000000 ] - [ 0.0002444900000000, 0.0000000000000000, 0.0000610400000000 ] - [ -0.0004847700000000, 0.0005146600000000, 0.0048529900000000 ] - [ -0.0002351900000000, -0.0000188800000000, 0.0012770600000000 ] - [ -0.0004847700000000, -0.0005146600000000, 0.0048529900000000 ] - [ -0.0002351900000000, 0.0000188800000000, 0.0012770600000000 ] - [ -0.0015969200000000, -0.0006811600000000, 0.0043934900000000 ] - [ 0.0018319400000000, -0.0012062500000000, 0.0044129100000000 ] - [ -0.0004364200000000, -0.0001440200000000, 0.0013435500000000 ] - [ -0.0004745800000000, -0.0002938200000000, 0.0010983900000000 ] - [ -0.0015969200000000, 0.0006811600000000, 0.0043934900000000 ] - [ 0.0018319400000000, 0.0012062500000000, 0.0044129100000000 ] - [ -0.0004364200000000, 0.0001440200000000, 0.0013435500000000 ] - [ -0.0004745800000000, 0.0002938200000000, 0.0010983900000000 ] - [ -0.0026057600000000, -0.0029114900000000, -0.0000801200000000 ] - [ 0.0014141200000000, -0.0000383500000000, -0.0003393400000000 ] - [ -0.0026057600000000, 0.0029114900000000, -0.0000801200000000 ] - [ 0.0014141200000000, 0.0000383500000000, -0.0003393400000000 ] - [ -0.0020295700000000, -0.0000421200000000, 0.0002758600000000 ] - [ 0.0026646000000000, -0.0021786700000000, -0.0000646200000000 ] - [ -0.0020295700000000, 0.0000421200000000, 0.0002758600000000 ] - [ 0.0026646000000000, 0.0021786700000000, -0.0000646200000000 ] - [ 0.0821948600000000, 0.0000000000000000, -0.4760282000000000 ] - [ 0.0009064900000000, 0.0000000000000000, -0.0034420100000000 ] - [ 0.0010011800000000, 0.0000000000000000, -0.0013698100000000 ] - [ 0.0008359900000000, 0.0000000000000000, -0.0008000400000000 ]- atom: 41 displacement: [ 0.0099998165048569, 0.0000000000000000, -0.0000605794452839 ] forces: - [ 0.0023417300000000, 0.0019324300000000, 0.0020397500000000 ] - [ -0.0004277800000000, -0.0002160400000000, -0.0000258500000000 ] - [ 0.0006990300000000, -0.0002664900000000, -0.0000650200000000 ] - [ 0.0000848100000000, -0.0002650200000000, -0.0000944400000000 ] - [ 0.0023417300000000, -0.0019324300000000, 0.0020397500000000 ] - [ -0.0004277800000000, 0.0002160400000000, -0.0000258500000000 ] - [ 0.0006990300000000, 0.0002664900000000, -0.0000650200000000 ] - [ 0.0000848100000000, 0.0002650200000000, -0.0000944400000000 ] - [ -0.0009804500000000, -0.0009469700000000, -0.0008799000000000 ] - [ -0.0017872800000000, 0.0014103900000000, 0.0008247800000000 ] - [ -0.0003939800000000, -0.0000633300000000, -0.0000494800000000 ] - [ -0.0003728000000000, -0.0004402400000000, 0.0001795600000000 ] - [ -0.0003939800000000, 0.0000633300000000, -0.0000494800000000 ] - [ -0.0003728000000000, 0.0004402400000000, 0.0001795600000000 ] - [ -0.0009804500000000, 0.0009469700000000, -0.0008799000000000 ] - [ -0.0017872800000000, -0.0014103900000000, 0.0008247800000000 ] - [ -0.0001277900000000, 0.0000000000000000, 0.0023194900000000 ] - [ -0.0013277700000000, 0.0000000000000000, 0.0020708900000000 ] - [ 0.0004292100000000, 0.0000000000000000, 0.0012872200000000 ] - [ -0.0001279000000000, 0.0000000000000000, 0.0007827000000000 ] - [ 0.0006895900000000, 0.0004389500000000, -0.0008224100000000 ] - [ -0.0009584900000000, 0.0000325900000000, -0.0007686900000000 ] - [ 0.0006895900000000, -0.0004389500000000, -0.0008224100000000 ] - [ -0.0009584900000000, -0.0000325900000000, -0.0007686900000000 ] - [ 0.0003342900000000, -0.0011791300000000, 0.0014401700000000 ] - [ 0.0008481000000000, 0.0011594100000000, -0.0001837700000000 ] - [ 0.0003342900000000, 0.0011791300000000, 0.0014401700000000 ] - [ 0.0008481000000000, -0.0011594100000000, -0.0001837700000000 ] - [ 0.0127063000000000, 0.0000000000000000, 0.0080419300000000 ] - [ -0.0030964400000000, 0.0000000000000000, -0.0005502800000000 ] - [ -0.0004056500000000, 0.0000000000000000, -0.0003301200000000 ] - [ -0.0010562200000000, 0.0000000000000000, -0.0003549800000000 ] - [ -0.0007946500000000, -0.0007313300000000, 0.0006733800000000 ] - [ -0.0005099100000000, 0.0003084700000000, -0.0004287500000000 ] - [ -0.0007946500000000, 0.0007313300000000, 0.0006733800000000 ] - [ -0.0005099100000000, -0.0003084700000000, -0.0004287500000000 ] - [ 0.1017050600000000, 0.0000000000000000, -0.0873632100000000 ] - [ -0.0027687700000000, 0.0000000000000000, -0.0002350500000000 ] - [ 0.0003308200000000, 0.0000000000000000, -0.0002548600000000 ] - [ -0.0003613200000000, 0.0000000000000000, -0.0000988400000000 ] - [ -0.1148254800000000, 0.0000000000000000, 0.1072058400000000 ] - [ 0.0001648700000000, 0.0000000000000000, 0.0003914800000000 ] - [ -0.0010012800000000, 0.0000000000000000, 0.0005543300000000 ] - [ -0.0007204100000000, 0.0000000000000000, 0.0004265800000000 ] - [ 0.0011205700000000, 0.0001641200000000, -0.0007539700000000 ] - [ 0.0007562200000000, -0.0005389200000000, -0.0002295500000000 ] - [ 0.0011205700000000, -0.0001641200000000, -0.0007539700000000 ] - [ 0.0007562200000000, 0.0005389200000000, -0.0002295500000000 ] - [ -0.0001101800000000, 0.0007121500000000, -0.0002008800000000 ] - [ 0.0001691400000000, -0.0001075400000000, 0.0003253400000000 ] - [ -0.0001101800000000, -0.0007121500000000, -0.0002008800000000 ] - [ 0.0001691400000000, 0.0001075400000000, 0.0003253400000000 ] - [ 0.0010218100000000, -0.0012649200000000, -0.0014470200000000 ] - [ 0.0008311100000000, 0.0003032300000000, -0.0002240300000000 ] - [ 0.0005294000000000, -0.0003543300000000, -0.0007396600000000 ] - [ 0.0005318500000000, -0.0007802900000000, -0.0003873800000000 ] - [ 0.0010218100000000, 0.0012649200000000, -0.0014470200000000 ] - [ 0.0008311100000000, -0.0003032300000000, -0.0002240300000000 ] - [ 0.0005294000000000, 0.0003543300000000, -0.0007396600000000 ] - [ 0.0005318500000000, 0.0007802900000000, -0.0003873800000000 ] - [ -0.0007976500000000, -0.0002026400000000, -0.0002289400000000 ] - [ 0.0003852100000000, 0.0001286400000000, -0.0005218900000000 ] - [ -0.0007976500000000, 0.0002026400000000, -0.0002289400000000 ] - [ 0.0003852100000000, -0.0001286400000000, -0.0005218900000000 ] - [ -0.0011528800000000, 0.0000000000000000, 0.0004522100000000 ] - [ 0.0013373900000000, 0.0000000000000000, 0.0002396800000000 ] - [ -0.0005132600000000, 0.0000000000000000, 0.0001375400000000 ] - [ -0.0000076900000000, 0.0000000000000000, 0.0003441600000000 ] - [ -0.0004953900000000, 0.0000944800000000, -0.0006316600000000 ] - [ 0.0007690400000000, -0.0002767000000000, -0.0002038100000000 ] - [ -0.0004953900000000, -0.0000944800000000, -0.0006316600000000 ] - [ 0.0007690400000000, 0.0002767000000000, -0.0002038100000000 ] - [ 0.0012038800000000, 0.0000000000000000, 0.0000265800000000 ] - [ 0.0025437100000000, 0.0000000000000000, -0.0037121600000000 ] - [ 0.0003060000000000, 0.0000000000000000, 0.0000652800000000 ] - [ 0.0002161900000000, 0.0000000000000000, 0.0002768600000000 ] - [ -0.0029400500000000, -0.0015867000000000, -0.0006921400000000 ] - [ 0.0000467800000000, -0.0005312700000000, 0.0005469100000000 ] - [ -0.0007066800000000, -0.0003520100000000, 0.0005056100000000 ] - [ -0.0002842100000000, -0.0005625700000000, 0.0005246300000000 ] - [ -0.0007066800000000, 0.0003520100000000, 0.0005056100000000 ] - [ -0.0002842100000000, 0.0005625700000000, 0.0005246300000000 ] - [ -0.0029400500000000, 0.0015867000000000, -0.0006921400000000 ] - [ 0.0000467800000000, 0.0005312700000000, 0.0005469100000000 ] - [ -0.0164706700000000, 0.0000000000000000, 0.0411218100000000 ] - [ 0.0023206200000000, 0.0000000000000000, 0.0002255800000000 ] - [ 0.0000559300000000, 0.0000000000000000, -0.0000686100000000 ] - [ 0.0004203700000000, 0.0000000000000000, -0.0000674800000000 ] - [ 0.0166106600000000, 0.0000000000000000, -0.0679699300000000 ] - [ 0.0014900900000000, 0.0000000000000000, 0.0006783300000000 ] - [ -0.0008833600000000, 0.0000000000000000, 0.0005584200000000 ] - [ -0.0004273000000000, 0.0000000000000000, 0.0004663800000000 ] - [ 0.0010825400000000, 0.0007154300000000, -0.0006572500000000 ] - [ 0.0010348100000000, -0.0004367200000000, -0.0001575100000000 ] - [ 0.0010825400000000, -0.0007154300000000, -0.0006572500000000 ] - [ 0.0010348100000000, 0.0004367200000000, -0.0001575100000000 ]- atom: 41 displacement: [ -0.0099998165048569, 0.0000000000000000, 0.0000605794452839 ] forces: - [ -0.0015544600000000, -0.0023671900000000, -0.0022232700000000 ] - [ 0.0011623100000000, -0.0002608800000000, -0.0001875000000000 ] - [ 0.0000391200000000, -0.0002116800000000, -0.0001484700000000 ] - [ 0.0006515400000000, -0.0002123500000000, -0.0001192000000000 ] - [ -0.0015544600000000, 0.0023671900000000, -0.0022232700000000 ] - [ 0.0011623100000000, 0.0002608800000000, -0.0001875000000000 ] - [ 0.0000391200000000, 0.0002116800000000, -0.0001484700000000 ] - [ 0.0006515400000000, 0.0002123500000000, -0.0001192000000000 ] - [ 0.0002586600000000, 0.0004851900000000, 0.0010865200000000 ] - [ 0.0010394000000000, -0.0018770100000000, -0.0006024700000000 ] - [ -0.0003432500000000, -0.0004144300000000, 0.0002624000000000 ] - [ -0.0003651300000000, -0.0000381100000000, 0.0000344100000000 ] - [ -0.0003432500000000, 0.0004144300000000, 0.0002624000000000 ] - [ -0.0003651300000000, 0.0000381100000000, 0.0000344100000000 ] - [ 0.0002586600000000, -0.0004851900000000, 0.0010865200000000 ] - [ 0.0010394000000000, 0.0018770100000000, -0.0006024700000000 ] - [ 0.0003541600000000, 0.0000000000000000, -0.0003369200000000 ] - [ 0.0015675100000000, 0.0000000000000000, -0.0001151400000000 ] - [ -0.0001879100000000, 0.0000000000000000, 0.0006637900000000 ] - [ 0.0003667000000000, 0.0000000000000000, 0.0011673400000000 ] - [ -0.0009249200000000, -0.0004228700000000, -0.0011158700000000 ] - [ 0.0007182300000000, -0.0000286700000000, -0.0011765600000000 ] - [ -0.0009249200000000, 0.0004228700000000, -0.0011158700000000 ] - [ 0.0007182300000000, 0.0000286700000000, -0.0011765600000000 ] - [ 0.0011390900000000, 0.0011747500000000, -0.0007819000000000 ] - [ 0.0006286900000000, -0.0011620800000000, 0.0008344700000000 ] - [ 0.0011390900000000, -0.0011747500000000, -0.0007819000000000 ] - [ 0.0006286900000000, 0.0011620800000000, 0.0008344700000000 ] - [ -0.0142719900000000, 0.0000000000000000, -0.0085080900000000 ] - [ 0.0016316800000000, 0.0000000000000000, -0.0000917500000000 ] - [ -0.0010696500000000, 0.0000000000000000, -0.0003170900000000 ] - [ -0.0004200100000000, 0.0000000000000000, -0.0002929100000000 ] - [ 0.0008418800000000, 0.0007253400000000, -0.0004744500000000 ] - [ 0.0005664400000000, -0.0003079100000000, 0.0006253800000000 ] - [ 0.0008418800000000, -0.0007253400000000, -0.0004744500000000 ] - [ 0.0005664400000000, 0.0003079100000000, 0.0006253800000000 ] - [ -0.1003440800000000, 0.0000000000000000, 0.0863097700000000 ] - [ 0.0027084700000000, 0.0000000000000000, 0.0000167700000000 ] - [ -0.0003827900000000, 0.0000000000000000, 0.0000477200000000 ] - [ 0.0003048700000000, 0.0000000000000000, -0.0001082100000000 ] - [ 0.1120269300000000, 0.0000000000000000, -0.1062487600000000 ] - [ -0.0018700800000000, 0.0000000000000000, 0.0005080500000000 ] - [ -0.0006996700000000, 0.0000000000000000, 0.0003388600000000 ] - [ -0.0009795900000000, 0.0000000000000000, 0.0004648400000000 ] - [ 0.0001772700000000, -0.0001635300000000, -0.0001918300000000 ] - [ 0.0005363500000000, 0.0005406100000000, -0.0007138000000000 ] - [ 0.0001772700000000, 0.0001635300000000, -0.0001918300000000 ] - [ 0.0005363500000000, -0.0005406100000000, -0.0007138000000000 ] - [ -0.0003578000000000, -0.0007051500000000, 0.0004227000000000 ] - [ -0.0006423200000000, 0.0001078300000000, -0.0001023800000000 ] - [ -0.0003578000000000, 0.0007051500000000, 0.0004227000000000 ] - [ -0.0006423200000000, -0.0001078300000000, -0.0001023800000000 ] - [ 0.0000121900000000, 0.0000899200000000, 0.0004135800000000 ] - [ 0.0001953700000000, -0.0014792300000000, -0.0008023400000000 ] - [ 0.0004999200000000, -0.0008195600000000, -0.0002844200000000 ] - [ 0.0004970200000000, -0.0003941700000000, -0.0006366600000000 ] - [ 0.0000121900000000, -0.0000899200000000, 0.0004135800000000 ] - [ 0.0001953700000000, 0.0014792300000000, -0.0008023400000000 ] - [ 0.0004999200000000, 0.0008195600000000, -0.0002844200000000 ] - [ 0.0004970200000000, 0.0003941700000000, -0.0006366600000000 ] - [ 0.0003151800000000, 0.0002024000000000, -0.0001752500000000 ] - [ -0.0008655200000000, -0.0001288600000000, 0.0001206100000000 ] - [ 0.0003151800000000, -0.0002024000000000, -0.0001752500000000 ] - [ -0.0008655200000000, 0.0001288600000000, 0.0001206100000000 ] - [ 0.0006701500000000, 0.0000000000000000, 0.0000682800000000 ] - [ -0.0018220900000000, 0.0000000000000000, 0.0003152400000000 ] - [ 0.0000322100000000, 0.0000000000000000, 0.0004180600000000 ] - [ -0.0004715500000000, 0.0000000000000000, 0.0002145100000000 ] - [ 0.0009719900000000, -0.0000969800000000, 0.0000689800000000 ] - [ -0.0002903100000000, 0.0002759900000000, -0.0003568800000000 ] - [ 0.0009719900000000, 0.0000969800000000, 0.0000689800000000 ] - [ -0.0002903100000000, -0.0002759900000000, -0.0003568800000000 ] - [ -0.0007363700000000, 0.0000000000000000, 0.0003432900000000 ] - [ -0.0020785000000000, 0.0000000000000000, 0.0041141200000000 ] - [ 0.0001748200000000, 0.0000000000000000, 0.0003283900000000 ] - [ 0.0002660000000000, 0.0000000000000000, 0.0001182000000000 ] - [ 0.0019188100000000, 0.0004192500000000, 0.0016958000000000 ] - [ -0.0010781200000000, -0.0006466900000000, 0.0004740800000000 ] - [ -0.0003235700000000, -0.0008198000000000, 0.0005166000000000 ] - [ -0.0007449200000000, -0.0006098300000000, 0.0004980900000000 ] - [ -0.0003235700000000, 0.0008198000000000, 0.0005166000000000 ] - [ -0.0007449200000000, 0.0006098300000000, 0.0004980900000000 ] - [ 0.0019188100000000, -0.0004192500000000, 0.0016958000000000 ] - [ -0.0010781200000000, 0.0006466900000000, 0.0004740800000000 ] - [ 0.0167661500000000, 0.0000000000000000, -0.0416244800000000 ] - [ -0.0018386300000000, 0.0000000000000000, -0.0004467500000000 ] - [ 0.0004155200000000, 0.0000000000000000, -0.0001516400000000 ] - [ 0.0000543000000000, 0.0000000000000000, -0.0001530000000000 ] - [ -0.0180259100000000, 0.0000000000000000, 0.0698039600000000 ] - [ -0.0027850200000000, 0.0000000000000000, 0.0002759600000000 ] - [ -0.0004140700000000, 0.0000000000000000, 0.0003886300000000 ] - [ -0.0008660600000000, 0.0000000000000000, 0.0004799700000000 ] - [ 0.0006177000000000, -0.0007146300000000, -0.0002283100000000 ] - [ 0.0006654200000000, 0.0004334000000000, -0.0007275500000000 ] - [ 0.0006177000000000, 0.0007146300000000, -0.0002283100000000 ] - [ 0.0006654200000000, -0.0004334000000000, -0.0007275500000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0023724500000000, 0.0104982200000000, 0.0078245400000000 ] - [ 0.0004710200000000, 0.0001218000000000, -0.0002048600000000 ] - [ 0.0004511100000000, -0.0009510300000000, 0.0000980300000000 ] - [ 0.0003066600000000, -0.0006173600000000, -0.0000077400000000 ] - [ -0.0017317500000000, 0.0113134400000000, -0.0084759400000000 ] - [ 0.0002639100000000, 0.0006023800000000, -0.0000086000000000 ] - [ 0.0002879400000000, -0.0004698300000000, -0.0003092500000000 ] - [ 0.0004295800000000, -0.0001396300000000, -0.0002055300000000 ] - [ -0.0007245200000000, 0.0001172000000000, -0.0008633500000000 ] - [ -0.0003963000000000, 0.0001563400000000, -0.0003045900000000 ] - [ -0.0002935100000000, -0.0006422800000000, 0.0003515400000000 ] - [ -0.0003871800000000, -0.0005158200000000, 0.0002569000000000 ] - [ -0.0004441300000000, -0.0001655500000000, -0.0001404300000000 ] - [ -0.0003512600000000, -0.0000370600000000, -0.0000443400000000 ] - [ -0.0000030800000000, 0.0005751900000000, 0.0010666600000000 ] - [ -0.0003591400000000, 0.0006100400000000, 0.0005192600000000 ] - [ 0.0001280300000000, 0.0024332500000000, 0.0009936600000000 ] - [ 0.0001164400000000, 0.0024432900000000, 0.0009966600000000 ] - [ 0.0001223400000000, -0.0013535100000000, 0.0009768800000000 ] - [ 0.0001194400000000, -0.0011461800000000, 0.0009767600000000 ] - [ 0.0001893400000000, 0.0003499100000000, -0.0000268300000000 ] - [ -0.0000113500000000, -0.0000129100000000, -0.0005912200000000 ] - [ -0.0004126400000000, 0.0003092200000000, -0.0018943200000000 ] - [ -0.0002307400000000, -0.0000223500000000, -0.0013528400000000 ] - [ -0.0001804800000000, -0.0004973300000000, 0.0021493100000000 ] - [ 0.0014274900000000, -0.0006441600000000, 0.0017433700000000 ] - [ 0.0016492600000000, -0.0004997900000000, -0.0014759200000000 ] - [ 0.0000502200000000, -0.0006483800000000, -0.0010763100000000 ] - [ -0.0007489800000000, -0.0020982300000000, -0.0002170600000000 ] - [ -0.0007362000000000, 0.0008357200000000, -0.0003204600000000 ] - [ -0.0007370700000000, -0.0009128300000000, -0.0003238000000000 ] - [ -0.0007382500000000, -0.0007946100000000, -0.0003244300000000 ] - [ -0.0022301500000000, -0.0006600800000000, 0.0002372800000000 ] - [ 0.0020687500000000, -0.0000522200000000, -0.0006893500000000 ] - [ 0.0022567300000000, -0.0006517600000000, -0.0000298900000000 ] - [ -0.0019910300000000, -0.0000532000000000, 0.0008791000000000 ] - [ 0.0003537800000000, 0.0793257300000000, -0.0018470000000000 ] - [ -0.0000301500000000, 0.0001276800000000, -0.0001121700000000 ] - [ -0.0000254100000000, -0.0001993600000000, -0.0001066900000000 ] - [ -0.0000286400000000, -0.0001128300000000, -0.0001045000000000 ] - [ -0.0011870300000000, -0.0571847800000000, 0.0030278300000000 ] - [ -0.0008502900000000, -0.0003612500000000, 0.0004529800000000 ] - [ -0.0008509800000000, 0.0004394000000000, 0.0004496000000000 ] - [ -0.0008502700000000, 0.0002685400000000, 0.0004476700000000 ] - [ 0.0018338100000000, -0.0000811500000000, -0.0009676300000000 ] - [ -0.0010255100000000, 0.0010996100000000, -0.0006256700000000 ] - [ -0.0005261200000000, -0.0000785500000000, 0.0000142900000000 ] - [ 0.0023005300000000, 0.0010881600000000, -0.0003243300000000 ] - [ 0.0011540400000000, 0.0014301400000000, -0.0005364600000000 ] - [ -0.0010570600000000, -0.0000491200000000, -0.0002940900000000 ] - [ -0.0016114800000000, 0.0014148400000000, 0.0007459400000000 ] - [ 0.0005755900000000, -0.0000467700000000, 0.0005099900000000 ] - [ 0.0001542300000000, -0.0017142000000000, 0.0004033000000000 ] - [ 0.0013373400000000, -0.0015976900000000, 0.0004140300000000 ] - [ 0.0005470900000000, 0.0005352300000000, -0.0009492100000000 ] - [ 0.0003422500000000, 0.0003550500000000, -0.0008387300000000 ] - [ 0.0008757000000000, -0.0005470000000000, -0.0014410000000000 ] - [ -0.0003133000000000, -0.0004320100000000, -0.0014532200000000 ] - [ 0.0004826600000000, 0.0017081900000000, -0.0000777500000000 ] - [ 0.0006864600000000, 0.0015293100000000, -0.0001881200000000 ] - [ -0.0003482300000000, 0.0002730800000000, -0.0012708300000000 ] - [ -0.0001172900000000, 0.0000601600000000, -0.0005685600000000 ] - [ -0.0001331800000000, 0.0002777700000000, 0.0008540000000000 ] - [ -0.0003627400000000, 0.0000624500000000, 0.0001654900000000 ] - [ -0.0002479900000000, -0.0008169100000000, 0.0002582400000000 ] - [ -0.0002376800000000, -0.0005591400000000, 0.0002739300000000 ] - [ -0.0002423400000000, 0.0004091800000000, 0.0002758200000000 ] - [ -0.0002400500000000, 0.0003366900000000, 0.0002785600000000 ] - [ 0.0001072400000000, -0.0000253900000000, -0.0005920600000000 ] - [ 0.0001345300000000, 0.0000472200000000, -0.0004749400000000 ] - [ 0.0003628900000000, -0.0000180400000000, 0.0000249300000000 ] - [ 0.0003470800000000, 0.0000512200000000, -0.0000868200000000 ] - [ 0.0002322100000000, -0.0004421100000000, 0.0001866300000000 ] - [ 0.0002574500000000, -0.0002644000000000, 0.0001709500000000 ] - [ 0.0002407000000000, 0.0003820200000000, 0.0001961000000000 ] - [ 0.0002426900000000, 0.0003452200000000, 0.0001963000000000 ] - [ -0.0005333600000000, -0.0024728700000000, -0.0003869300000000 ] - [ -0.0005002100000000, -0.0009346200000000, 0.0004646900000000 ] - [ -0.0004450300000000, -0.0003018700000000, 0.0006238700000000 ] - [ -0.0005034100000000, -0.0002391400000000, 0.0005669800000000 ] - [ -0.0005852500000000, 0.0008566500000000, 0.0003998700000000 ] - [ -0.0005246700000000, 0.0009312200000000, 0.0004572700000000 ] - [ -0.0005028600000000, -0.0012300000000000, 0.0013740500000000 ] - [ -0.0005300900000000, 0.0002496800000000, 0.0005559700000000 ] - [ 0.0002134900000000, -0.0203982500000000, -0.0003266500000000 ] - [ 0.0002423700000000, -0.0001337000000000, -0.0001080300000000 ] - [ 0.0002353300000000, 0.0002432500000000, -0.0001065200000000 ] - [ 0.0002374400000000, 0.0001658200000000, -0.0001081000000000 ] - [ -0.0005544600000000, -0.0223541700000000, 0.0002674300000000 ] - [ -0.0006467400000000, -0.0003669800000000, 0.0004771500000000 ] - [ -0.0006487500000000, 0.0002030900000000, 0.0004767700000000 ] - [ -0.0006460600000000, 0.0002192000000000, 0.0004747700000000 ] - [ 0.0015708900000000, 0.0008025700000000, -0.0003855300000000 ] - [ 0.0004176100000000, 0.0000724300000000, 0.0002026300000000 ] - [ 0.0001391800000000, 0.0007950700000000, -0.0005057600000000 ] - [ 0.0012791300000000, 0.0000765200000000, -0.0010836100000000 ]- atom: 41 displacement: [ -0.0001900811396426, 0.0000000000000000, 0.0099981932948084 ] forces: - [ 0.0019036300000000, 0.0059078200000000, 0.0058222400000000 ] - [ 0.0007190400000000, -0.0001051300000000, -0.0000868800000000 ] - [ 0.0002335800000000, 0.0002558600000000, -0.0003479800000000 ] - [ 0.0004668300000000, -0.0000970800000000, -0.0002061300000000 ] - [ 0.0019036300000000, -0.0059078200000000, 0.0058222400000000 ] - [ 0.0007190400000000, 0.0001051300000000, -0.0000868800000000 ] - [ 0.0002335800000000, -0.0002558600000000, -0.0003479800000000 ] - [ 0.0004668300000000, 0.0000970800000000, -0.0002061300000000 ] - [ -0.0029387300000000, -0.0029687800000000, 0.0007532200000000 ] - [ 0.0024325900000000, -0.0031233600000000, -0.0004573800000000 ] - [ -0.0004657500000000, -0.0001651000000000, 0.0003790700000000 ] - [ -0.0001678500000000, 0.0000042100000000, 0.0002730500000000 ] - [ -0.0004657500000000, 0.0001651000000000, 0.0003790700000000 ] - [ -0.0001678500000000, -0.0000042100000000, 0.0002730500000000 ] - [ -0.0029387300000000, 0.0029687800000000, 0.0007532200000000 ] - [ 0.0024325900000000, 0.0031233600000000, -0.0004573800000000 ] - [ 0.0004623300000000, 0.0000000000000000, -0.0064833400000000 ] - [ -0.0004014500000000, 0.0000000000000000, -0.0062669300000000 ] - [ -0.0004709100000000, 0.0000000000000000, 0.0004367300000000 ] - [ 0.0001554900000000, 0.0000000000000000, 0.0003586400000000 ] - [ -0.0019759400000000, -0.0050062100000000, -0.0055582900000000 ] - [ -0.0001042600000000, -0.0008968400000000, -0.0018841500000000 ] - [ -0.0019759400000000, 0.0050062100000000, -0.0055582900000000 ] - [ -0.0001042600000000, 0.0008968400000000, -0.0018841500000000 ] - [ 0.0014558600000000, 0.0015125300000000, -0.0026236200000000 ] - [ 0.0002546200000000, 0.0014635600000000, -0.0017865700000000 ] - [ 0.0014558600000000, -0.0015125300000000, -0.0026236200000000 ] - [ 0.0002546200000000, -0.0014635600000000, -0.0017865700000000 ] - [ 0.0050378300000000, 0.0000000000000000, -0.0315402300000000 ] - [ -0.0012755600000000, 0.0000000000000000, -0.0016088000000000 ] - [ -0.0007661400000000, 0.0000000000000000, -0.0003822900000000 ] - [ -0.0006554500000000, 0.0000000000000000, -0.0002887600000000 ] - [ 0.0022399100000000, 0.0007936200000000, 0.0027493700000000 ] - [ -0.0021979700000000, -0.0001124900000000, 0.0028737500000000 ] - [ 0.0022399100000000, -0.0007936200000000, 0.0027493700000000 ] - [ -0.0021979700000000, 0.0001124900000000, 0.0028737500000000 ] - [ -0.0917109400000000, 0.0000000000000000, 0.5149246900000000 ] - [ 0.0005909000000000, 0.0000000000000000, 0.0029248400000000 ] - [ -0.0001829900000000, 0.0000000000000000, 0.0008261600000000 ] - [ 0.0000994900000000, 0.0000000000000000, 0.0002577000000000 ] - [ 0.1090826500000000, 0.0000000000000000, -0.6653615100000000 ] - [ -0.0009395400000000, 0.0000000000000000, -0.0014181200000000 ] - [ -0.0007422900000000, 0.0000000000000000, -0.0001403800000000 ] - [ -0.0008725400000000, 0.0000000000000000, 0.0002234700000000 ] - [ -0.0002736900000000, -0.0000396400000000, -0.0007122000000000 ] - [ 0.0027276600000000, -0.0012515300000000, -0.0011367100000000 ] - [ -0.0002736900000000, 0.0000396400000000, -0.0007122000000000 ] - [ 0.0027276600000000, 0.0012515300000000, -0.0011367100000000 ] - [ -0.0022213300000000, -0.0020546600000000, -0.0002237100000000 ] - [ 0.0003722700000000, -0.0000567700000000, -0.0002009800000000 ] - [ -0.0022213300000000, 0.0020546600000000, -0.0002237100000000 ] - [ 0.0003722700000000, 0.0000567700000000, -0.0002009800000000 ] - [ -0.0006488900000000, -0.0001958400000000, 0.0021809700000000 ] - [ 0.0026228200000000, -0.0002043100000000, 0.0026317300000000 ] - [ 0.0005533500000000, -0.0008885600000000, 0.0000076700000000 ] - [ 0.0005693500000000, -0.0007633500000000, -0.0001846500000000 ] - [ -0.0006488900000000, 0.0001958400000000, 0.0021809700000000 ] - [ 0.0026228200000000, 0.0002043100000000, 0.0026317300000000 ] - [ 0.0005533500000000, 0.0008885600000000, 0.0000076700000000 ] - [ 0.0005693500000000, 0.0007633500000000, -0.0001846500000000 ] - [ -0.0005550700000000, 0.0000449300000000, 0.0028507200000000 ] - [ -0.0006706700000000, -0.0000667300000000, 0.0005353000000000 ] - [ -0.0005550700000000, -0.0000449300000000, 0.0028507200000000 ] - [ -0.0006706700000000, 0.0000667300000000, 0.0005353000000000 ] - [ 0.0013046700000000, 0.0000000000000000, 0.0099437300000000 ] - [ -0.0000675100000000, 0.0000000000000000, 0.0019648600000000 ] - [ 0.0002280000000000, 0.0000000000000000, 0.0008693100000000 ] - [ -0.0002499600000000, 0.0000000000000000, 0.0004955100000000 ] - [ 0.0016917200000000, 0.0007668300000000, 0.0015684100000000 ] - [ 0.0002396600000000, 0.0002030600000000, 0.0006641400000000 ] - [ 0.0016917200000000, -0.0007668300000000, 0.0015684100000000 ] - [ 0.0002396600000000, -0.0002030600000000, 0.0006641400000000 ] - [ 0.0021776900000000, 0.0000000000000000, 0.0039382400000000 ] - [ -0.0037338100000000, 0.0000000000000000, 0.0073175700000000 ] - [ 0.0002901300000000, 0.0000000000000000, 0.0003995900000000 ] - [ -0.0001827400000000, 0.0000000000000000, 0.0005590700000000 ] - [ -0.0004733300000000, 0.0073563100000000, 0.0058432900000000 ] - [ -0.0002874200000000, 0.0003168800000000, 0.0010099200000000 ] - [ -0.0004423000000000, -0.0025573000000000, 0.0007641600000000 ] - [ -0.0005343700000000, -0.0009073100000000, 0.0005465300000000 ] - [ -0.0004423000000000, 0.0025573000000000, 0.0007641600000000 ] - [ -0.0005343700000000, 0.0009073100000000, 0.0005465300000000 ] - [ -0.0004733300000000, -0.0073563100000000, 0.0058432900000000 ] - [ -0.0002874200000000, -0.0003168800000000, 0.0010099200000000 ] - [ 0.0264240700000000, 0.0000000000000000, 0.0909045400000000 ] - [ -0.0014215100000000, 0.0000000000000000, -0.0005797500000000 ] - [ 0.0003009900000000, 0.0000000000000000, -0.0006438700000000 ] - [ 0.0001044700000000, 0.0000000000000000, -0.0003053900000000 ] - [ -0.0535228800000000, 0.0000000000000000, 0.0560810100000000 ] - [ -0.0003873200000000, 0.0000000000000000, -0.0007186900000000 ] - [ -0.0005028900000000, 0.0000000000000000, 0.0000225800000000 ] - [ -0.0006959800000000, 0.0000000000000000, 0.0003160800000000 ] - [ 0.0006155100000000, 0.0000410900000000, -0.0021834000000000 ] - [ 0.0011210000000000, 0.0006542700000000, -0.0023740400000000 ] - [ 0.0006155100000000, -0.0000410900000000, -0.0021834000000000 ] - [ 0.0011210000000000, -0.0006542700000000, -0.0023740400000000 ]- atom: 41 displacement: [ 0.0001900811396426, 0.0000000000000000, -0.0099981932948084 ] forces: - [ -0.0012962300000000, -0.0069599800000000, -0.0064905300000000 ] - [ 0.0000213800000000, -0.0003699100000000, -0.0001313000000000 ] - [ 0.0005025800000000, -0.0007293200000000, 0.0001293200000000 ] - [ 0.0002723400000000, -0.0003789300000000, -0.0000097100000000 ] - [ -0.0012962300000000, 0.0069599800000000, -0.0064905300000000 ] - [ 0.0000213800000000, 0.0003699100000000, -0.0001313000000000 ] - [ 0.0005025800000000, 0.0007293200000000, 0.0001293200000000 ] - [ 0.0002723400000000, 0.0003789300000000, -0.0000097100000000 ] - [ 0.0021899600000000, 0.0024734000000000, -0.0005087600000000 ] - [ -0.0031542300000000, 0.0026256800000000, 0.0006734800000000 ] - [ -0.0002716200000000, -0.0003129400000000, -0.0001612000000000 ] - [ -0.0005685900000000, -0.0004798300000000, -0.0000571900000000 ] - [ -0.0002716200000000, 0.0003129400000000, -0.0001612000000000 ] - [ -0.0005685900000000, 0.0004798300000000, -0.0000571900000000 ] - [ 0.0021899600000000, -0.0024734000000000, -0.0005087600000000 ] - [ -0.0031542300000000, -0.0026256800000000, 0.0006734800000000 ] - [ -0.0002629000000000, 0.0000000000000000, 0.0083986300000000 ] - [ 0.0006477500000000, 0.0000000000000000, 0.0081769200000000 ] - [ 0.0007053400000000, 0.0000000000000000, 0.0015066500000000 ] - [ 0.0000831200000000, 0.0000000000000000, 0.0015857700000000 ] - [ 0.0017267300000000, 0.0049670400000000, 0.0035873500000000 ] - [ -0.0001331200000000, 0.0008871900000000, -0.0000693400000000 ] - [ 0.0017267300000000, -0.0049670400000000, 0.0035873500000000 ] - [ -0.0001331200000000, -0.0008871900000000, -0.0000693400000000 ] - [ 0.0000243700000000, -0.0015188800000000, 0.0032373200000000 ] - [ 0.0012220000000000, -0.0014663900000000, 0.0024086400000000 ] - [ 0.0000243700000000, 0.0015188800000000, 0.0032373200000000 ] - [ 0.0012220000000000, 0.0014663900000000, 0.0024086400000000 ] - [ -0.0063965400000000, 0.0000000000000000, 0.0307389000000000 ] - [ -0.0002114200000000, 0.0000000000000000, 0.0009727800000000 ] - [ -0.0007099700000000, 0.0000000000000000, -0.0002609300000000 ] - [ -0.0008186500000000, 0.0000000000000000, -0.0003561800000000 ] - [ -0.0021620000000000, -0.0007807400000000, -0.0025565500000000 ] - [ 0.0022239200000000, 0.0001137900000000, -0.0026504100000000 ] - [ -0.0021620000000000, 0.0007807400000000, -0.0025565500000000 ] - [ 0.0022239200000000, -0.0001137900000000, -0.0026504100000000 ] - [ 0.0824333900000000, 0.0000000000000000, -0.4756841400000000 ] - [ -0.0006279400000000, 0.0000000000000000, -0.0031125800000000 ] - [ 0.0001297000000000, 0.0000000000000000, -0.0010244100000000 ] - [ -0.0001518200000000, 0.0000000000000000, -0.0004621700000000 ] - [ -0.1011212100000000, 0.0000000000000000, 0.6248604500000000 ] - [ -0.0007628600000000, 0.0000000000000000, 0.0022961800000000 ] - [ -0.0009559400000000, 0.0000000000000000, 0.0010247800000000 ] - [ -0.0008271100000000, 0.0000000000000000, 0.0006626100000000 ] - [ 0.0015624000000000, 0.0000405900000000, -0.0002301900000000 ] - [ -0.0014043800000000, 0.0012380800000000, 0.0001901200000000 ] - [ 0.0015624000000000, -0.0000405900000000, -0.0002301900000000 ] - [ -0.0014043800000000, -0.0012380800000000, 0.0001901200000000 ] - [ 0.0017347300000000, 0.0020423700000000, 0.0004553100000000 ] - [ -0.0008381900000000, 0.0000581600000000, 0.0004211000000000 ] - [ 0.0017347300000000, -0.0020423700000000, 0.0004553100000000 ] - [ -0.0008381900000000, -0.0000581600000000, 0.0004211000000000 ] - [ 0.0016865400000000, -0.0009956300000000, -0.0031835200000000 ] - [ -0.0015894000000000, -0.0009806500000000, -0.0036333100000000 ] - [ 0.0004766200000000, -0.0002904600000000, -0.0010239800000000 ] - [ 0.0004604300000000, -0.0004135100000000, -0.0008348600000000 ] - [ 0.0016865400000000, 0.0009956300000000, -0.0031835200000000 ] - [ -0.0015894000000000, 0.0009806500000000, -0.0036333100000000 ] - [ 0.0004766200000000, 0.0002904600000000, -0.0010239800000000 ] - [ 0.0004604300000000, 0.0004135100000000, -0.0008348600000000 ] - [ 0.0000688600000000, -0.0000376100000000, -0.0032292600000000 ] - [ 0.0001861700000000, 0.0000690600000000, -0.0009281500000000 ] - [ 0.0000688600000000, 0.0000376100000000, -0.0032292600000000 ] - [ 0.0001861700000000, -0.0000690600000000, -0.0009281500000000 ] - [ -0.0017685400000000, 0.0000000000000000, -0.0093183900000000 ] - [ -0.0004111500000000, 0.0000000000000000, -0.0013992700000000 ] - [ -0.0007038700000000, 0.0000000000000000, -0.0003098000000000 ] - [ -0.0002289500000000, 0.0000000000000000, 0.0000632300000000 ] - [ -0.0012022500000000, -0.0007569100000000, -0.0021133300000000 ] - [ 0.0002374400000000, -0.0001992500000000, -0.0012169300000000 ] - [ -0.0012022500000000, 0.0007569100000000, -0.0021133300000000 ] - [ 0.0002374400000000, 0.0001992500000000, -0.0012169300000000 ] - [ -0.0016583100000000, 0.0000000000000000, -0.0035242600000000 ] - [ 0.0041842100000000, 0.0000000000000000, -0.0068797200000000 ] - [ 0.0001915900000000, 0.0000000000000000, -0.0000044000000000 ] - [ 0.0006627900000000, 0.0000000000000000, -0.0001625100000000 ] - [ -0.0005730100000000, -0.0084608300000000, -0.0048017800000000 ] - [ -0.0007391800000000, -0.0014836600000000, 0.0000119900000000 ] - [ -0.0005868000000000, 0.0013646500000000, 0.0002551100000000 ] - [ -0.0004960600000000, -0.0002726400000000, 0.0004736300000000 ] - [ -0.0005868000000000, -0.0013646500000000, 0.0002551100000000 ] - [ -0.0004960600000000, 0.0002726400000000, 0.0004736300000000 ] - [ -0.0005730100000000, 0.0084608300000000, -0.0048017800000000 ] - [ -0.0007391800000000, 0.0014836600000000, 0.0000119900000000 ] - [ -0.0251680400000000, 0.0000000000000000, -0.0889766900000000 ] - [ 0.0018772100000000, 0.0000000000000000, 0.0003523500000000 ] - [ 0.0001737800000000, 0.0000000000000000, 0.0004196800000000 ] - [ 0.0003708100000000, 0.0000000000000000, 0.0000847400000000 ] - [ 0.0511711500000000, 0.0000000000000000, -0.0544324100000000 ] - [ -0.0009201000000000, 0.0000000000000000, 0.0016508700000000 ] - [ -0.0007965100000000, 0.0000000000000000, 0.0009221600000000 ] - [ -0.0006034100000000, 0.0000000000000000, 0.0006311800000000 ] - [ 0.0010727500000000, -0.0000546300000000, 0.0012943500000000 ] - [ 0.0005830500000000, -0.0006516100000000, 0.0014726000000000 ] - [ 0.0010727500000000, 0.0000546300000000, 0.0012943500000000 ] - [ 0.0005830500000000, 0.0006516100000000, 0.0014726000000000 ]- atom: 45 displacement: [ 0.0099998165048569, 0.0000000000000000, -0.0000605794452839 ] forces: - [ 0.0002451300000000, -0.0006040200000000, -0.0003008800000000 ] - [ 0.0004410100000000, 0.0002886300000000, 0.0000988500000000 ] - [ -0.0026407800000000, 0.0031499200000000, -0.0014427800000000 ] - [ 0.0004439900000000, -0.0012122900000000, 0.0003108900000000 ] - [ -0.0026407800000000, -0.0031499200000000, -0.0014427800000000 ] - [ 0.0004439900000000, 0.0012122900000000, 0.0003108900000000 ] - [ 0.0002451300000000, 0.0006040200000000, -0.0003008800000000 ] - [ 0.0004410100000000, -0.0002886300000000, 0.0000988500000000 ] - [ 0.0018475500000000, -0.0029930100000000, 0.0022586700000000 ] - [ -0.0014112300000000, -0.0000584400000000, -0.0000653400000000 ] - [ 0.0001019500000000, -0.0001232900000000, 0.0001303800000000 ] - [ -0.0008082000000000, -0.0002387600000000, 0.0000892200000000 ] - [ 0.0018475500000000, 0.0029930100000000, 0.0022586700000000 ] - [ -0.0014112300000000, 0.0000584400000000, -0.0000653400000000 ] - [ 0.0001019500000000, 0.0001232900000000, 0.0001303800000000 ] - [ -0.0008082000000000, 0.0002387600000000, 0.0000892200000000 ] - [ 0.0009648900000000, -0.0000277000000000, 0.0009558400000000 ] - [ -0.0012222700000000, 0.0002696600000000, 0.0013978200000000 ] - [ 0.0009648900000000, 0.0000277000000000, 0.0009558400000000 ] - [ -0.0012222700000000, -0.0002696600000000, 0.0013978200000000 ] - [ -0.0006303600000000, 0.0000000000000000, -0.0016596500000000 ] - [ -0.0022039900000000, 0.0000000000000000, 0.0041923900000000 ] - [ 0.0001788600000000, 0.0000000000000000, -0.0005221700000000 ] - [ -0.0003714300000000, 0.0000000000000000, -0.0012701100000000 ] - [ 0.0412372400000000, 0.0000000000000000, 0.0162500800000000 ] - [ -0.0062976200000000, 0.0000000000000000, 0.0018376700000000 ] - [ 0.0013341500000000, 0.0000000000000000, 0.0003530700000000 ] - [ 0.0001697000000000, 0.0000000000000000, 0.0003689600000000 ] - [ -0.0017581900000000, -0.0014748300000000, 0.0008478700000000 ] - [ 0.0002400100000000, 0.0009935700000000, -0.0008181000000000 ] - [ -0.0017581900000000, 0.0014748300000000, 0.0008478700000000 ] - [ 0.0002400100000000, -0.0009935700000000, -0.0008181000000000 ] - [ 0.2852279600000000, 0.0000000000000000, -0.0663510600000000 ] - [ -0.0075707500000000, 0.0000000000000000, -0.0014827000000000 ] - [ 0.0006537700000000, 0.0000000000000000, -0.0000805500000000 ] - [ -0.0005603900000000, 0.0000000000000000, 0.0001356300000000 ] - [ -0.0014356900000000, -0.0004858900000000, 0.0012504900000000 ] - [ 0.0006386000000000, 0.0005442600000000, -0.0034184800000000 ] - [ -0.0014356900000000, 0.0004858900000000, 0.0012504900000000 ] - [ 0.0006386000000000, -0.0005442600000000, -0.0034184800000000 ] - [ -0.0003809900000000, 0.0011791200000000, -0.0004605500000000 ] - [ -0.0007319200000000, -0.0016624300000000, 0.0025198000000000 ] - [ -0.0003809900000000, -0.0011791200000000, -0.0004605500000000 ] - [ -0.0007319200000000, 0.0016624300000000, 0.0025198000000000 ] - [ -0.4392266300000000, 0.0000000000000000, 0.0918698200000000 ] - [ 0.0074622900000000, 0.0000000000000000, -0.0011211500000000 ] - [ 0.0002181100000000, 0.0000000000000000, -0.0003932500000000 ] - [ 0.0010402100000000, 0.0000000000000000, -0.0005061300000000 ] - [ 0.0987457700000000, 0.0000000000000000, 0.0233100100000000 ] - [ 0.0081642900000000, 0.0000000000000000, 0.0002226600000000 ] - [ -0.0005234100000000, 0.0000000000000000, 0.0000889600000000 ] - [ 0.0000683900000000, 0.0000000000000000, 0.0001664600000000 ] - [ 0.0001513700000000, -0.0005337300000000, -0.0006529800000000 ] - [ 0.0009203000000000, -0.0007259200000000, -0.0004984300000000 ] - [ -0.0051005400000000, -0.0006413800000000, -0.0011946200000000 ] - [ 0.0020407300000000, -0.0003741900000000, -0.0007594500000000 ] - [ -0.0051005400000000, 0.0006413800000000, -0.0011946200000000 ] - [ 0.0020407300000000, 0.0003741900000000, -0.0007594500000000 ] - [ 0.0001513700000000, 0.0005337300000000, -0.0006529800000000 ] - [ 0.0009203000000000, 0.0007259200000000, -0.0004984300000000 ] - [ 0.0028323100000000, 0.0000000000000000, 0.0016375500000000 ] - [ 0.0046539300000000, 0.0000000000000000, -0.0153140800000000 ] - [ -0.0000321000000000, 0.0000000000000000, -0.0004237000000000 ] - [ -0.0004114800000000, 0.0000000000000000, -0.0000631500000000 ] - [ -0.0012031400000000, 0.0003075000000000, 0.0001048400000000 ] - [ 0.0004237300000000, -0.0005272600000000, -0.0000959900000000 ] - [ -0.0012031400000000, -0.0003075000000000, 0.0001048400000000 ] - [ 0.0004237300000000, 0.0005272600000000, -0.0000959900000000 ] - [ -0.0008905700000000, 0.0000000000000000, 0.0000364300000000 ] - [ 0.0028277500000000, 0.0000000000000000, -0.0009286400000000 ] - [ -0.0000681500000000, 0.0000000000000000, -0.0004334300000000 ] - [ 0.0005141300000000, 0.0000000000000000, -0.0002133200000000 ] - [ -0.0006328600000000, 0.0000188100000000, 0.0001931200000000 ] - [ 0.0012359700000000, 0.0001083400000000, -0.0003164100000000 ] - [ -0.0006328600000000, -0.0000188100000000, 0.0001931200000000 ] - [ 0.0012359700000000, -0.0001083400000000, -0.0003164100000000 ] - [ 0.0002475500000000, 0.0003690800000000, 0.0002474000000000 ] - [ -0.0011237400000000, -0.0017382700000000, -0.0010536000000000 ] - [ -0.0004106300000000, -0.0009159400000000, 0.0002345700000000 ] - [ -0.0006132100000000, -0.0003140300000000, 0.0006890600000000 ] - [ 0.0002475500000000, -0.0003690800000000, 0.0002474000000000 ] - [ -0.0011237400000000, 0.0017382700000000, -0.0010536000000000 ] - [ -0.0004106300000000, 0.0009159400000000, 0.0002345700000000 ] - [ -0.0006132100000000, 0.0003140300000000, 0.0006890600000000 ] - [ 0.0005725200000000, 0.0008341500000000, -0.0005737200000000 ] - [ 0.0006012900000000, -0.0001357600000000, 0.0007693400000000 ] - [ 0.0005725200000000, -0.0008341500000000, -0.0005737200000000 ] - [ 0.0006012900000000, 0.0001357600000000, 0.0007693400000000 ] - [ 0.0004094000000000, 0.0000706600000000, -0.0000723900000000 ] - [ -0.0017650300000000, -0.0000924800000000, 0.0014872000000000 ] - [ 0.0004094000000000, -0.0000706600000000, -0.0000723900000000 ] - [ -0.0017650300000000, 0.0000924800000000, 0.0014872000000000 ] - [ 0.0182094200000000, 0.0000000000000000, -0.0525131300000000 ] - [ 0.0029869500000000, 0.0000000000000000, -0.0001282000000000 ] - [ 0.0006171200000000, 0.0000000000000000, -0.0003022500000000 ] - [ 0.0010693400000000, 0.0000000000000000, -0.0004863400000000 ]- atom: 45 displacement: [ -0.0099998165048569, 0.0000000000000000, 0.0000605794452839 ] forces: - [ 0.0004906300000000, 0.0001299500000000, 0.0000892700000000 ] - [ 0.0003015800000000, -0.0007662800000000, -0.0003116800000000 ] - [ 0.0033903200000000, -0.0036575100000000, 0.0012391800000000 ] - [ 0.0004591600000000, 0.0009332600000000, -0.0006149700000000 ] - [ 0.0033903200000000, 0.0036575100000000, 0.0012391800000000 ] - [ 0.0004591600000000, -0.0009332600000000, -0.0006149700000000 ] - [ 0.0004906300000000, -0.0001299500000000, 0.0000892700000000 ] - [ 0.0003015800000000, 0.0007662800000000, -0.0003116800000000 ] - [ -0.0025922800000000, 0.0025271800000000, -0.0020564500000000 ] - [ 0.0006766200000000, -0.0004163900000000, 0.0002746200000000 ] - [ -0.0008407400000000, -0.0003551100000000, 0.0000815500000000 ] - [ 0.0000720600000000, -0.0002397700000000, 0.0001237200000000 ] - [ -0.0025922800000000, -0.0025271800000000, -0.0020564500000000 ] - [ 0.0006766200000000, 0.0004163900000000, 0.0002746200000000 ] - [ -0.0008407400000000, 0.0003551100000000, 0.0000815500000000 ] - [ 0.0000720600000000, 0.0002397700000000, 0.0001237200000000 ] - [ -0.0007553100000000, -0.0000267900000000, 0.0009561600000000 ] - [ 0.0014725900000000, -0.0002597700000000, 0.0005580100000000 ] - [ -0.0007553100000000, 0.0000267900000000, 0.0009561600000000 ] - [ 0.0014725900000000, 0.0002597700000000, 0.0005580100000000 ] - [ 0.0003751200000000, 0.0000000000000000, -0.0002742700000000 ] - [ 0.0019925600000000, 0.0000000000000000, -0.0062274500000000 ] - [ -0.0004266100000000, 0.0000000000000000, -0.0014288600000000 ] - [ 0.0001372900000000, 0.0000000000000000, -0.0006833900000000 ] - [ -0.0399892200000000, 0.0000000000000000, -0.0161436800000000 ] - [ 0.0078136500000000, 0.0000000000000000, -0.0011663100000000 ] - [ 0.0001423100000000, 0.0000000000000000, 0.0002914500000000 ] - [ 0.0013076200000000, 0.0000000000000000, 0.0002774400000000 ] - [ 0.0002778400000000, 0.0014868100000000, -0.0015075800000000 ] - [ -0.0017024700000000, -0.0009950500000000, 0.0001633600000000 ] - [ 0.0002778400000000, -0.0014868100000000, -0.0015075800000000 ] - [ -0.0017024700000000, 0.0009950500000000, 0.0001633600000000 ] - [ -0.3069074900000000, 0.0000000000000000, 0.0770472500000000 ] - [ 0.0076449900000000, 0.0000000000000000, 0.0016851600000000 ] - [ -0.0006030300000000, 0.0000000000000000, 0.0002939300000000 ] - [ 0.0006147200000000, 0.0000000000000000, 0.0000720900000000 ] - [ 0.0013872800000000, 0.0004891900000000, -0.0014670600000000 ] - [ -0.0006889200000000, -0.0005431000000000, 0.0032124400000000 ] - [ 0.0013872800000000, -0.0004891900000000, -0.0014670600000000 ] - [ -0.0006889200000000, 0.0005431000000000, 0.0032124400000000 ] - [ -0.0013180300000000, -0.0011890300000000, 0.0013602400000000 ] - [ -0.0009715200000000, 0.0016593400000000, -0.0016280800000000 ] - [ -0.0013180300000000, 0.0011890300000000, 0.0013602400000000 ] - [ -0.0009715200000000, -0.0016593400000000, -0.0016280800000000 ] - [ 0.4651731800000000, 0.0000000000000000, -0.1026437500000000 ] - [ -0.0061869500000000, 0.0000000000000000, 0.0001792300000000 ] - [ 0.0010819800000000, 0.0000000000000000, -0.0005584700000000 ] - [ 0.0002601800000000, 0.0000000000000000, -0.0004421900000000 ] - [ -0.1023326200000000, 0.0000000000000000, -0.0237661300000000 ] - [ -0.0086123000000000, 0.0000000000000000, -0.0000264000000000 ] - [ 0.0000534200000000, 0.0000000000000000, 0.0001262000000000 ] - [ -0.0005436900000000, 0.0000000000000000, 0.0000521600000000 ] - [ 0.0008796000000000, -0.0006160100000000, -0.0003685200000000 ] - [ 0.0001086200000000, -0.0004527400000000, -0.0005256800000000 ] - [ 0.0062135200000000, -0.0006591400000000, 0.0002929200000000 ] - [ -0.0010185300000000, -0.0007892100000000, -0.0002701400000000 ] - [ 0.0062135200000000, 0.0006591400000000, 0.0002929200000000 ] - [ -0.0010185300000000, 0.0007892100000000, -0.0002701400000000 ] - [ 0.0008796000000000, 0.0006160100000000, -0.0003685200000000 ] - [ 0.0001086200000000, 0.0004527400000000, -0.0005256800000000 ] - [ -0.0033268900000000, 0.0000000000000000, -0.0020634700000000 ] - [ -0.0051960300000000, 0.0000000000000000, 0.0149307800000000 ] - [ -0.0004457600000000, 0.0000000000000000, 0.0000286900000000 ] - [ -0.0000768400000000, 0.0000000000000000, -0.0003315600000000 ] - [ 0.0007508600000000, -0.0003036600000000, 0.0004625200000000 ] - [ -0.0009118800000000, 0.0005271600000000, 0.0006532500000000 ] - [ 0.0007508600000000, 0.0003036600000000, 0.0004625200000000 ] - [ -0.0009118800000000, -0.0005271600000000, 0.0006532500000000 ] - [ 0.0013927200000000, 0.0000000000000000, -0.0005932300000000 ] - [ -0.0023741100000000, 0.0000000000000000, 0.0003757200000000 ] - [ 0.0005560600000000, 0.0000000000000000, -0.0001185300000000 ] - [ -0.0000382900000000, 0.0000000000000000, -0.0003457000000000 ] - [ 0.0011104600000000, -0.0000086200000000, 0.0002244400000000 ] - [ -0.0007549200000000, -0.0001114600000000, 0.0007118000000000 ] - [ 0.0011104600000000, 0.0000086200000000, 0.0002244400000000 ] - [ -0.0007549200000000, 0.0001114600000000, 0.0007118000000000 ] - [ -0.0012745900000000, -0.0015513500000000, 0.0007762300000000 ] - [ 0.0000939300000000, 0.0005649900000000, 0.0020894200000000 ] - [ -0.0006164600000000, -0.0002568800000000, 0.0007904800000000 ] - [ -0.0004175300000000, -0.0008601000000000, 0.0003360700000000 ] - [ -0.0012745900000000, 0.0015513500000000, 0.0007762300000000 ] - [ 0.0000939300000000, -0.0005649900000000, 0.0020894200000000 ] - [ -0.0006164600000000, 0.0002568800000000, 0.0007904800000000 ] - [ -0.0004175300000000, 0.0008601000000000, 0.0003360700000000 ] - [ -0.0000975700000000, -0.0008394600000000, 0.0003600900000000 ] - [ -0.0001285000000000, 0.0001349800000000, -0.0009883500000000 ] - [ -0.0000975700000000, 0.0008394600000000, 0.0003600900000000 ] - [ -0.0001285000000000, -0.0001349800000000, -0.0009883500000000 ] - [ -0.0017093400000000, -0.0000723100000000, 0.0010235500000000 ] - [ 0.0004684400000000, 0.0000907900000000, -0.0005400600000000 ] - [ -0.0017093400000000, 0.0000723100000000, 0.0010235500000000 ] - [ 0.0004684400000000, -0.0000907900000000, -0.0005400600000000 ] - [ -0.0166211000000000, 0.0000000000000000, 0.0522044500000000 ] - [ -0.0012909800000000, 0.0000000000000000, -0.0007548400000000 ] - [ 0.0010849700000000, 0.0000000000000000, -0.0005947600000000 ] - [ 0.0006313400000000, 0.0000000000000000, -0.0004030600000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002501500000000, -0.0004783100000000, -0.0000418300000000 ] - [ 0.0005435600000000, -0.0009159400000000, -0.0002502000000000 ] - [ 0.0006201600000000, 0.0001472400000000, -0.0003334600000000 ] - [ 0.0006772600000000, 0.0031025800000000, -0.0003833800000000 ] - [ 0.0001041500000000, 0.0005980400000000, 0.0001087400000000 ] - [ 0.0001926700000000, 0.0034632300000000, 0.0000984800000000 ] - [ 0.0004880000000000, 0.0000007600000000, -0.0001736000000000 ] - [ 0.0001927700000000, -0.0004429400000000, 0.0000374600000000 ] - [ -0.0010333600000000, 0.0001690900000000, 0.0004350000000000 ] - [ -0.0001961800000000, 0.0000131200000000, 0.0001713900000000 ] - [ -0.0002066000000000, -0.0006349700000000, 0.0001129500000000 ] - [ -0.0004876000000000, -0.0004924700000000, 0.0000765500000000 ] - [ 0.0003124300000000, 0.0006724800000000, -0.0002074300000000 ] - [ -0.0005465400000000, 0.0004923600000000, 0.0000427300000000 ] - [ -0.0005271600000000, -0.0001584400000000, 0.0001013700000000 ] - [ -0.0002524800000000, -0.0000161900000000, 0.0001377500000000 ] - [ -0.0012165600000000, -0.0035300700000000, -0.0004959100000000 ] - [ 0.0007256100000000, -0.0000545900000000, 0.0011868100000000 ] - [ 0.0014629100000000, -0.0035297900000000, 0.0024408000000000 ] - [ -0.0004937300000000, -0.0000483000000000, 0.0007632800000000 ] - [ -0.0001187800000000, 0.0007526200000000, -0.0009766100000000 ] - [ -0.0001223300000000, 0.0012859200000000, -0.0009783200000000 ] - [ -0.0001179000000000, -0.0008869900000000, -0.0009729500000000 ] - [ -0.0001220300000000, -0.0013346900000000, -0.0009752700000000 ] - [ 0.0008322900000000, 0.0162663200000000, 0.0003907600000000 ] - [ 0.0007242500000000, 0.0008969700000000, 0.0003235600000000 ] - [ 0.0007400500000000, -0.0023896300000000, 0.0003244500000000 ] - [ 0.0007359600000000, -0.0008081200000000, 0.0003227900000000 ] - [ -0.0011711200000000, 0.0000822100000000, -0.0009150700000000 ] - [ -0.0000661800000000, -0.0001838200000000, 0.0001226100000000 ] - [ -0.0003061600000000, 0.0000964000000000, 0.0002791100000000 ] - [ -0.0014096800000000, -0.0001780300000000, -0.0007746900000000 ] - [ 0.0011052000000000, 0.0761728900000000, -0.0002028400000000 ] - [ 0.0000098100000000, 0.0001094500000000, 0.0001056200000000 ] - [ 0.0000290700000000, -0.0001414200000000, 0.0001020700000000 ] - [ 0.0000243100000000, -0.0001006600000000, 0.0001031700000000 ] - [ -0.0001211600000000, 0.0000585100000000, -0.0000592000000000 ] - [ 0.0006634000000000, -0.0003411700000000, 0.0020828100000000 ] - [ 0.0000624200000000, 0.0000627000000000, -0.0001409700000000 ] - [ -0.0007236900000000, -0.0003451400000000, -0.0023160900000000 ] - [ -0.0006867800000000, -0.0000763900000000, 0.0004086600000000 ] - [ -0.0013942600000000, 0.0010877700000000, -0.0008014700000000 ] - [ -0.0010140400000000, -0.0000839700000000, 0.0004828800000000 ] - [ -0.0003000300000000, 0.0010995600000000, 0.0017111400000000 ] - [ -0.0009037700000000, -0.0574814800000000, 0.0001216200000000 ] - [ 0.0006621900000000, 0.0000877400000000, -0.0004738700000000 ] - [ 0.0006456000000000, 0.0004343400000000, -0.0004720200000000 ] - [ 0.0006495300000000, 0.0001129900000000, -0.0004728100000000 ] - [ -0.0000211500000000, -0.0294329300000000, 0.0001105100000000 ] - [ -0.0002235000000000, -0.0010650700000000, 0.0001144100000000 ] - [ -0.0002366300000000, 0.0003446100000000, 0.0001115700000000 ] - [ -0.0002345600000000, 0.0002449900000000, 0.0001110400000000 ] - [ 0.0005395900000000, 0.0013948500000000, -0.0005641400000000 ] - [ 0.0003924900000000, -0.0002178400000000, -0.0005802800000000 ] - [ -0.0041984500000000, 0.0067464500000000, -0.0095118000000000 ] - [ 0.0007256700000000, -0.0009576500000000, -0.0004701700000000 ] - [ 0.0051506200000000, 0.0078272400000000, 0.0083462700000000 ] - [ 0.0003123800000000, 0.0002233700000000, -0.0005519500000000 ] - [ 0.0004878500000000, 0.0025722500000000, -0.0004603600000000 ] - [ 0.0006391600000000, 0.0009526200000000, -0.0004443700000000 ] - [ -0.0002340600000000, -0.0002110800000000, -0.0001919700000000 ] - [ -0.0002397100000000, -0.0027280900000000, -0.0001977000000000 ] - [ -0.0002412400000000, 0.0003212900000000, -0.0001984100000000 ] - [ -0.0002408700000000, 0.0006207600000000, -0.0001996500000000 ] - [ 0.0012626900000000, 0.0006031800000000, 0.0010484500000000 ] - [ -0.0007222000000000, 0.0001514400000000, 0.0005024100000000 ] - [ -0.0017582100000000, 0.0006035300000000, -0.0004964200000000 ] - [ 0.0002475700000000, 0.0001508100000000, 0.0000552000000000 ] - [ 0.0002366200000000, -0.0010385500000000, -0.0002791300000000 ] - [ 0.0002426700000000, -0.0003255500000000, -0.0002786500000000 ] - [ 0.0002387800000000, 0.0005529600000000, -0.0002797400000000 ] - [ 0.0002414900000000, 0.0003446000000000, -0.0002787800000000 ] - [ -0.0000731400000000, 0.0008042800000000, 0.0014356000000000 ] - [ 0.0000856500000000, -0.0000067300000000, 0.0001872400000000 ] - [ 0.0005536400000000, 0.0008079900000000, -0.0010525500000000 ] - [ 0.0004018900000000, -0.0000098800000000, 0.0002073000000000 ] - [ -0.0006026600000000, -0.0011917100000000, 0.0005325300000000 ] - [ -0.0007783600000000, -0.0017307900000000, 0.0000016400000000 ] - [ -0.0004981000000000, 0.0000592900000000, 0.0005326500000000 ] - [ -0.0003173400000000, 0.0005078200000000, 0.0007879600000000 ] - [ -0.0004231000000000, -0.0000272200000000, 0.0004889800000000 ] - [ -0.0002534700000000, -0.0005632500000000, 0.0010213900000000 ] - [ -0.0005325200000000, 0.0012362000000000, 0.0004879100000000 ] - [ -0.0007107300000000, 0.0016792300000000, 0.0002383700000000 ] - [ 0.0003921600000000, -0.0000724500000000, -0.0001138900000000 ] - [ -0.0004055600000000, -0.0000879500000000, -0.0010512600000000 ] - [ 0.0000794100000000, -0.0000788500000000, -0.0001107200000000 ] - [ 0.0008845400000000, -0.0000899400000000, 0.0008376600000000 ] - [ -0.0005733600000000, -0.0000045700000000, 0.0004024700000000 ] - [ -0.0007442900000000, 0.0003907700000000, -0.0003454400000000 ] - [ -0.0007157100000000, -0.0000063900000000, 0.0005399600000000 ] - [ -0.0005495800000000, 0.0003928700000000, 0.0012998800000000 ] - [ 0.0009412300000000, -0.0223545300000000, -0.0005786000000000 ] - [ 0.0008558900000000, -0.0003670200000000, -0.0004493000000000 ] - [ 0.0008495800000000, 0.0002034700000000, -0.0004465700000000 ] - [ 0.0008512300000000, 0.0002194400000000, -0.0004461000000000 ]- atom: 45 displacement: [ -0.0001900811396426, 0.0000000000000000, 0.0099981932948084 ] forces: - [ 0.0002628000000000, -0.0001467600000000, 0.0001591700000000 ] - [ 0.0005657800000000, -0.0003408400000000, 0.0001506100000000 ] - [ 0.0004677600000000, -0.0002839000000000, 0.0007137400000000 ] - [ -0.0002686700000000, -0.0009209200000000, 0.0023984600000000 ] - [ 0.0004677600000000, 0.0002839000000000, 0.0007137400000000 ] - [ -0.0002686700000000, 0.0009209200000000, 0.0023984600000000 ] - [ 0.0002628000000000, 0.0001467600000000, 0.0001591700000000 ] - [ 0.0005657800000000, 0.0003408400000000, 0.0001506100000000 ] - [ -0.0012786500000000, 0.0034990700000000, -0.0041854700000000 ] - [ -0.0001362700000000, -0.0002849000000000, -0.0002220000000000 ] - [ -0.0004471200000000, -0.0005234200000000, -0.0001632800000000 ] - [ -0.0003042000000000, -0.0003683200000000, -0.0000190500000000 ] - [ -0.0012786500000000, -0.0034990700000000, -0.0041854700000000 ] - [ -0.0001362700000000, 0.0002849000000000, -0.0002220000000000 ] - [ -0.0004471200000000, 0.0005234200000000, -0.0001632800000000 ] - [ -0.0003042000000000, 0.0003683200000000, -0.0000190500000000 ] - [ -0.0018874800000000, -0.0041465300000000, -0.0024978300000000 ] - [ 0.0006666500000000, -0.0003207500000000, 0.0007374400000000 ] - [ -0.0018874800000000, 0.0041465300000000, -0.0024978300000000 ] - [ 0.0006666500000000, 0.0003207500000000, 0.0007374400000000 ] - [ -0.0006325700000000, 0.0000000000000000, -0.0034610900000000 ] - [ 0.0014226000000000, 0.0000000000000000, -0.0104053000000000 ] - [ -0.0007169500000000, 0.0000000000000000, -0.0013063500000000 ] - [ 0.0000406400000000, 0.0000000000000000, -0.0014641000000000 ] - [ 0.0006498700000000, 0.0000000000000000, 0.0222797800000000 ] - [ 0.0027822400000000, 0.0000000000000000, 0.0009874700000000 ] - [ 0.0006762100000000, 0.0000000000000000, 0.0003939400000000 ] - [ 0.0008072500000000, 0.0000000000000000, 0.0004910700000000 ] - [ -0.0005769000000000, 0.0009790800000000, -0.0023614500000000 ] - [ -0.0004938100000000, -0.0001163800000000, -0.0023193300000000 ] - [ -0.0005769000000000, -0.0009790800000000, -0.0023614500000000 ] - [ -0.0004938100000000, 0.0001163800000000, -0.0023193300000000 ] - [ -0.0627296700000000, 0.0000000000000000, 0.1235014000000000 ] - [ 0.0011193100000000, 0.0000000000000000, 0.0025646900000000 ] - [ -0.0000893600000000, 0.0000000000000000, 0.0008392100000000 ] - [ 0.0001236400000000, 0.0000000000000000, 0.0003815200000000 ] - [ 0.0011126300000000, 0.0005418800000000, 0.0000970700000000 ] - [ -0.0014901300000000, 0.0004109800000000, 0.0004778200000000 ] - [ 0.0011126300000000, -0.0005418800000000, 0.0000970700000000 ] - [ -0.0014901300000000, -0.0004109800000000, 0.0004778200000000 ] - [ -0.0011406400000000, -0.0005097700000000, 0.0002135900000000 ] - [ -0.0006153300000000, -0.0001167500000000, -0.0002517600000000 ] - [ -0.0011406400000000, 0.0005097700000000, 0.0002135900000000 ] - [ -0.0006153300000000, 0.0001167500000000, -0.0002517600000000 ] - [ 0.1078094300000000, 0.0000000000000000, -0.1939313400000000 ] - [ -0.0001188100000000, 0.0000000000000000, -0.0012961100000000 ] - [ 0.0007390800000000, 0.0000000000000000, -0.0009007700000000 ] - [ 0.0006122500000000, 0.0000000000000000, -0.0006085300000000 ] - [ 0.0247934700000000, 0.0000000000000000, -0.0315230500000000 ] - [ -0.0024739600000000, 0.0000000000000000, -0.0012284000000000 ] - [ -0.0001480200000000, 0.0000000000000000, -0.0003777800000000 ] - [ -0.0003569100000000, 0.0000000000000000, -0.0000603900000000 ] - [ 0.0005527700000000, 0.0014375700000000, -0.0004830900000000 ] - [ 0.0004165700000000, -0.0004737500000000, -0.0005839200000000 ] - [ 0.0058825400000000, -0.0108195700000000, 0.0063512600000000 ] - [ 0.0001758500000000, -0.0007847800000000, -0.0005587600000000 ] - [ 0.0058825400000000, 0.0108195700000000, 0.0063512600000000 ] - [ 0.0001758500000000, 0.0007847800000000, -0.0005587600000000 ] - [ 0.0005527700000000, -0.0014375700000000, -0.0004830900000000 ] - [ 0.0004165700000000, 0.0004737500000000, -0.0005839200000000 ] - [ -0.0004191300000000, 0.0000000000000000, 0.0002760600000000 ] - [ -0.0085325400000000, 0.0000000000000000, 0.0147916800000000 ] - [ -0.0001179500000000, 0.0000000000000000, -0.0001232800000000 ] - [ -0.0006840100000000, 0.0000000000000000, 0.0000967000000000 ] - [ 0.0014696300000000, 0.0005003000000000, 0.0014970000000000 ] - [ -0.0006706800000000, 0.0003300800000000, 0.0007038000000000 ] - [ 0.0014696300000000, -0.0005003000000000, 0.0014970000000000 ] - [ -0.0006706800000000, -0.0003300800000000, 0.0007038000000000 ] - [ 0.0027454000000000, 0.0000000000000000, 0.0038087400000000 ] - [ -0.0018516400000000, 0.0000000000000000, 0.0011103900000000 ] - [ 0.0007232800000000, 0.0000000000000000, 0.0002088700000000 ] - [ 0.0001261600000000, 0.0000000000000000, -0.0001636400000000 ] - [ -0.0000375200000000, 0.0005023100000000, 0.0022989300000000 ] - [ -0.0000878100000000, -0.0000677700000000, 0.0006497800000000 ] - [ -0.0000375200000000, -0.0005023100000000, 0.0022989300000000 ] - [ -0.0000878100000000, 0.0000677700000000, 0.0006497800000000 ] - [ -0.0008838600000000, -0.0009360100000000, 0.0017726800000000 ] - [ 0.0001372700000000, 0.0002360600000000, 0.0035340600000000 ] - [ -0.0004173200000000, -0.0003684900000000, 0.0008969400000000 ] - [ -0.0005615000000000, -0.0004735000000000, 0.0008321000000000 ] - [ -0.0008838600000000, 0.0009360100000000, 0.0017726800000000 ] - [ 0.0001372700000000, -0.0002360600000000, 0.0035340600000000 ] - [ -0.0004173200000000, 0.0003684900000000, 0.0008969400000000 ] - [ -0.0005615000000000, 0.0004735000000000, 0.0008321000000000 ] - [ -0.0004386700000000, -0.0009723900000000, 0.0002197000000000 ] - [ 0.0006703600000000, 0.0000360700000000, 0.0001719900000000 ] - [ -0.0004386700000000, 0.0009723900000000, 0.0002197000000000 ] - [ 0.0006703600000000, -0.0000360700000000, 0.0001719900000000 ] - [ -0.0012160100000000, -0.0000697300000000, 0.0006873200000000 ] - [ 0.0003851100000000, -0.0008190600000000, 0.0007355200000000 ] - [ -0.0012160100000000, 0.0000697300000000, 0.0006873200000000 ] - [ 0.0003851100000000, 0.0008190600000000, 0.0007355200000000 ] - [ -0.0687046400000000, 0.0000000000000000, 0.0549437000000000 ] - [ 0.0010037500000000, 0.0000000000000000, -0.0016328900000000 ] - [ 0.0009365400000000, 0.0000000000000000, -0.0008967200000000 ] - [ 0.0008387100000000, 0.0000000000000000, -0.0006015600000000 ]- atom: 45 displacement: [ 0.0001900811396426, 0.0000000000000000, -0.0099981932948084 ] forces: - [ 0.0004758100000000, -0.0003324300000000, -0.0003763600000000 ] - [ 0.0001701500000000, -0.0001356400000000, -0.0003685000000000 ] - [ 0.0002478100000000, -0.0001612900000000, -0.0009384100000000 ] - [ 0.0010401200000000, 0.0004624200000000, -0.0026385600000000 ] - [ 0.0002478100000000, 0.0001612900000000, -0.0009384100000000 ] - [ 0.0010401200000000, -0.0004624200000000, -0.0026385600000000 ] - [ 0.0004758100000000, 0.0003324300000000, -0.0003763600000000 ] - [ 0.0001701500000000, 0.0001356400000000, -0.0003685000000000 ] - [ 0.0005404900000000, -0.0039807400000000, 0.0044148600000000 ] - [ -0.0006021300000000, -0.0001919200000000, 0.0004400000000000 ] - [ -0.0002894800000000, 0.0000477300000000, 0.0003802500000000 ] - [ -0.0004335000000000, -0.0001077200000000, 0.0002342000000000 ] - [ 0.0005404900000000, 0.0039807400000000, 0.0044148600000000 ] - [ -0.0006021300000000, 0.0001919200000000, 0.0004400000000000 ] - [ -0.0002894800000000, -0.0000477300000000, 0.0003802500000000 ] - [ -0.0004335000000000, 0.0001077200000000, 0.0002342000000000 ] - [ 0.0021452200000000, 0.0041597000000000, 0.0044676100000000 ] - [ -0.0004366300000000, 0.0003180500000000, 0.0012081800000000 ] - [ 0.0021452200000000, -0.0041597000000000, 0.0044676100000000 ] - [ -0.0004366300000000, -0.0003180500000000, 0.0012081800000000 ] - [ 0.0003968700000000, 0.0000000000000000, 0.0014860500000000 ] - [ -0.0016833000000000, 0.0000000000000000, 0.0085350800000000 ] - [ 0.0004827900000000, 0.0000000000000000, -0.0006415700000000 ] - [ -0.0002826900000000, 0.0000000000000000, -0.0004824000000000 ] - [ -0.0000593600000000, 0.0000000000000000, -0.0240873100000000 ] - [ -0.0013531000000000, 0.0000000000000000, -0.0003597300000000 ] - [ 0.0008009500000000, 0.0000000000000000, 0.0002504000000000 ] - [ 0.0006667600000000, 0.0000000000000000, 0.0001515600000000 ] - [ -0.0008967900000000, -0.0009839800000000, 0.0017237800000000 ] - [ -0.0009848700000000, 0.0001259200000000, 0.0016877500000000 ] - [ -0.0008967900000000, 0.0009839800000000, 0.0017237800000000 ] - [ -0.0009848700000000, -0.0001259200000000, 0.0016877500000000 ] - [ 0.0590489900000000, 0.0000000000000000, -0.1228702300000000 ] - [ -0.0010876300000000, 0.0000000000000000, -0.0023692400000000 ] - [ 0.0001428300000000, 0.0000000000000000, -0.0006364200000000 ] - [ -0.0000724900000000, 0.0000000000000000, -0.0001755600000000 ] - [ -0.0011663600000000, -0.0005412500000000, -0.0002901400000000 ] - [ 0.0014428200000000, -0.0004149100000000, -0.0006782000000000 ] - [ -0.0011663600000000, 0.0005412500000000, -0.0002901400000000 ] - [ 0.0014428200000000, 0.0004149100000000, -0.0006782000000000 ] - [ -0.0005571500000000, 0.0005178100000000, 0.0006683900000000 ] - [ -0.0010868600000000, 0.0001223800000000, 0.0011418500000000 ] - [ -0.0005571500000000, -0.0005178100000000, 0.0006683900000000 ] - [ -0.0010868600000000, -0.0001223800000000, 0.0011418500000000 ] - [ -0.1012367100000000, 0.0000000000000000, 0.1941457300000000 ] - [ 0.0014471200000000, 0.0000000000000000, 0.0003440500000000 ] - [ 0.0005589500000000, 0.0000000000000000, -0.0000451700000000 ] - [ 0.0006885400000000, 0.0000000000000000, -0.0003405300000000 ] - [ -0.0246546400000000, 0.0000000000000000, 0.0321344800000000 ] - [ 0.0020307000000000, 0.0000000000000000, 0.0014792500000000 ] - [ -0.0003261700000000, 0.0000000000000000, 0.0006002000000000 ] - [ -0.0001158400000000, 0.0000000000000000, 0.0002793600000000 ] - [ 0.0004763600000000, -0.0026328200000000, -0.0005395800000000 ] - [ 0.0006148500000000, -0.0006991400000000, -0.0004392200000000 ] - [ -0.0049426900000000, 0.0098346600000000, -0.0074489800000000 ] - [ 0.0008636200000000, -0.0003951100000000, -0.0004603100000000 ] - [ -0.0049426900000000, -0.0098346600000000, -0.0074489800000000 ] - [ 0.0008636200000000, 0.0003951100000000, -0.0004603100000000 ] - [ 0.0004763600000000, 0.0026328200000000, -0.0005395800000000 ] - [ 0.0006148500000000, 0.0006991400000000, -0.0004392200000000 ] - [ -0.0000448500000000, 0.0000000000000000, -0.0006479600000000 ] - [ 0.0082312900000000, 0.0000000000000000, -0.0154564800000000 ] - [ -0.0003659600000000, 0.0000000000000000, -0.0002734200000000 ] - [ 0.0002054300000000, 0.0000000000000000, -0.0004986900000000 ] - [ -0.0019655400000000, -0.0005014800000000, -0.0009469400000000 ] - [ 0.0001989100000000, -0.0003337800000000, -0.0001475700000000 ] - [ -0.0019655400000000, 0.0005014800000000, -0.0009469400000000 ] - [ 0.0001989100000000, 0.0003337800000000, -0.0001475700000000 ] - [ -0.0022639100000000, 0.0000000000000000, -0.0043351700000000 ] - [ 0.0023664800000000, 0.0000000000000000, -0.0016794100000000 ] - [ -0.0002473900000000, 0.0000000000000000, -0.0007698000000000 ] - [ 0.0003548500000000, 0.0000000000000000, -0.0003948000000000 ] - [ 0.0005197900000000, -0.0005072200000000, -0.0019173500000000 ] - [ 0.0005732000000000, 0.0000687100000000, -0.0002553300000000 ] - [ 0.0005197900000000, 0.0005072200000000, -0.0019173500000000 ] - [ 0.0005732000000000, -0.0000687100000000, -0.0002553300000000 ] - [ -0.0001465600000000, -0.0002347900000000, -0.0007452500000000 ] - [ -0.0011664600000000, -0.0014248400000000, -0.0025366300000000 ] - [ -0.0006139200000000, -0.0008080600000000, 0.0001224400000000 ] - [ -0.0004664200000000, -0.0007008900000000, 0.0001892700000000 ] - [ -0.0001465600000000, 0.0002347900000000, -0.0007452500000000 ] - [ -0.0011664600000000, 0.0014248400000000, -0.0025366300000000 ] - [ -0.0006139200000000, 0.0008080600000000, 0.0001224400000000 ] - [ -0.0004664200000000, 0.0007008900000000, 0.0001892700000000 ] - [ 0.0009095000000000, 0.0009726400000000, -0.0004462700000000 ] - [ -0.0001983900000000, -0.0000373700000000, -0.0003976600000000 ] - [ 0.0009095000000000, -0.0009726400000000, -0.0004462700000000 ] - [ -0.0001983900000000, 0.0000373700000000, -0.0003976600000000 ] - [ -0.0000783100000000, 0.0000701500000000, 0.0002557900000000 ] - [ -0.0016841600000000, 0.0008225500000000, 0.0002053300000000 ] - [ -0.0000783100000000, -0.0000701500000000, 0.0002557900000000 ] - [ -0.0016841600000000, -0.0008225500000000, 0.0002053300000000 ] - [ 0.0690430400000000, 0.0000000000000000, -0.0549391000000000 ] - [ 0.0006977700000000, 0.0000000000000000, 0.0007410800000000 ] - [ 0.0007632800000000, 0.0000000000000000, 0.0000063100000000 ] - [ 0.0008625800000000, 0.0000000000000000, -0.0002874800000000 ]- atom: 49 displacement: [ 0.0099998165048569, 0.0000000000000000, -0.0000605794452839 ] forces: - [ 0.0004181400000000, -0.0007206800000000, -0.0002047600000000 ] - [ 0.0002591000000000, 0.0000657200000000, 0.0000520400000000 ] - [ 0.0034578000000000, -0.0029920700000000, 0.0007756900000000 ] - [ -0.0023481500000000, -0.0032506000000000, 0.0020106600000000 ] - [ 0.0034578000000000, 0.0029920700000000, 0.0007756900000000 ] - [ -0.0023481500000000, 0.0032506000000000, 0.0020106600000000 ] - [ 0.0004181400000000, 0.0007206800000000, -0.0002047600000000 ] - [ 0.0002591000000000, -0.0000657200000000, 0.0000520400000000 ] - [ 0.0003871700000000, 0.0013005900000000, -0.0018561500000000 ] - [ -0.0010809900000000, -0.0003725500000000, 0.0000948500000000 ] - [ -0.0000220500000000, -0.0003450700000000, 0.0000899900000000 ] - [ -0.0007012500000000, -0.0002262300000000, 0.0000696600000000 ] - [ 0.0003871700000000, -0.0013005900000000, -0.0018561500000000 ] - [ -0.0010809900000000, 0.0003725500000000, 0.0000948500000000 ] - [ -0.0000220500000000, 0.0003450700000000, 0.0000899900000000 ] - [ -0.0007012500000000, 0.0002262300000000, 0.0000696600000000 ] - [ 0.0029588500000000, 0.0008467800000000, 0.0015187700000000 ] - [ -0.0014336700000000, -0.0011383400000000, 0.0004032800000000 ] - [ 0.0029588500000000, -0.0008467800000000, 0.0015187700000000 ] - [ -0.0014336700000000, 0.0011383400000000, 0.0004032800000000 ] - [ 0.0019157000000000, 0.0000000000000000, -0.0070442700000000 ] - [ -0.0028750200000000, 0.0000000000000000, 0.0003331200000000 ] - [ 0.0003901500000000, 0.0000000000000000, -0.0008082700000000 ] - [ -0.0006387600000000, 0.0000000000000000, -0.0012134100000000 ] - [ 0.0519045600000000, 0.0000000000000000, -0.0190099300000000 ] - [ -0.0067796200000000, 0.0000000000000000, -0.0000576200000000 ] - [ 0.0011460900000000, 0.0000000000000000, 0.0004050200000000 ] - [ 0.0003196500000000, 0.0000000000000000, 0.0002713900000000 ] - [ -0.0007231200000000, -0.0010999100000000, -0.0003797400000000 ] - [ -0.0010842100000000, 0.0010543200000000, -0.0013187600000000 ] - [ -0.0007231200000000, 0.0010999100000000, -0.0003797400000000 ] - [ -0.0010842100000000, -0.0010543200000000, -0.0013187600000000 ] - [ 0.2033914300000000, 0.0000000000000000, 0.0805421300000000 ] - [ -0.0070953200000000, 0.0000000000000000, 0.0020791200000000 ] - [ 0.0005043800000000, 0.0000000000000000, 0.0000410700000000 ] - [ -0.0004402700000000, 0.0000000000000000, 0.0002793300000000 ] - [ 0.0001510100000000, 0.0000273300000000, 0.0027506100000000 ] - [ -0.0009534300000000, 0.0003873300000000, -0.0013098300000000 ] - [ 0.0001510100000000, -0.0000273300000000, 0.0027506100000000 ] - [ -0.0009534300000000, -0.0003873300000000, -0.0013098300000000 ] - [ -0.0007341700000000, 0.0013837100000000, -0.0015265100000000 ] - [ -0.0004429000000000, -0.0008193600000000, 0.0010664400000000 ] - [ -0.0007341700000000, -0.0013837100000000, -0.0015265100000000 ] - [ -0.0004429000000000, 0.0008193600000000, 0.0010664400000000 ] - [ 0.1027870300000000, 0.0000000000000000, 0.0268475400000000 ] - [ 0.0089945800000000, 0.0000000000000000, -0.0025542800000000 ] - [ 0.0003602900000000, 0.0000000000000000, -0.0003904200000000 ] - [ 0.0009553500000000, 0.0000000000000000, -0.0005890600000000 ] - [ -0.3484571000000000, 0.0000000000000000, -0.1133922000000000 ] - [ 0.0053139100000000, 0.0000000000000000, 0.0004383200000000 ] - [ -0.0005537900000000, 0.0000000000000000, 0.0001441100000000 ] - [ 0.0000390700000000, 0.0000000000000000, 0.0000455800000000 ] - [ 0.0000923200000000, -0.0012562100000000, -0.0005548400000000 ] - [ 0.0008470500000000, -0.0001364300000000, -0.0004659800000000 ] - [ -0.0037268300000000, 0.0032347500000000, -0.0040085500000000 ] - [ 0.0022804100000000, -0.0018071300000000, -0.0000592200000000 ] - [ -0.0037268300000000, -0.0032347500000000, -0.0040085500000000 ] - [ 0.0022804100000000, 0.0018071300000000, -0.0000592200000000 ] - [ 0.0000923200000000, 0.0012562100000000, -0.0005548400000000 ] - [ 0.0008470500000000, 0.0001364300000000, -0.0004659800000000 ] - [ 0.0065657100000000, 0.0000000000000000, 0.0075795300000000 ] - [ 0.0019797700000000, 0.0000000000000000, -0.0037001200000000 ] - [ -0.0003114000000000, 0.0000000000000000, -0.0002207100000000 ] - [ -0.0001391100000000, 0.0000000000000000, -0.0001465900000000 ] - [ -0.0015858100000000, 0.0005531100000000, 0.0006094700000000 ] - [ 0.0008217800000000, -0.0001200100000000, 0.0005256900000000 ] - [ -0.0015858100000000, -0.0005531100000000, 0.0006094700000000 ] - [ 0.0008217800000000, 0.0001200100000000, 0.0005256900000000 ] - [ -0.0018007500000000, 0.0000000000000000, 0.0033793100000000 ] - [ 0.0030240100000000, 0.0000000000000000, 0.0002352600000000 ] - [ -0.0002200700000000, 0.0000000000000000, -0.0004633500000000 ] - [ 0.0006888200000000, 0.0000000000000000, -0.0000725800000000 ] - [ -0.0004102100000000, -0.0003966100000000, 0.0002443200000000 ] - [ 0.0008084400000000, 0.0003051200000000, 0.0002546300000000 ] - [ -0.0004102100000000, 0.0003966100000000, 0.0002443200000000 ] - [ 0.0008084400000000, -0.0003051200000000, 0.0002546300000000 ] - [ -0.0008440900000000, 0.0004323400000000, 0.0018205500000000 ] - [ 0.0001287300000000, -0.0011453800000000, 0.0007565400000000 ] - [ -0.0005911600000000, -0.0008340600000000, 0.0004241300000000 ] - [ -0.0003945400000000, -0.0003200300000000, 0.0007337600000000 ] - [ -0.0008440900000000, -0.0004323400000000, 0.0018205500000000 ] - [ 0.0001287300000000, 0.0011453800000000, 0.0007565400000000 ] - [ -0.0005911600000000, 0.0008340600000000, 0.0004241300000000 ] - [ -0.0003945400000000, 0.0003200300000000, 0.0007337600000000 ] - [ -0.0007087400000000, -0.0002243600000000, -0.0008485400000000 ] - [ 0.0009941800000000, -0.0000324900000000, 0.0004592100000000 ] - [ -0.0007087400000000, 0.0002243600000000, -0.0008485400000000 ] - [ 0.0009941800000000, 0.0000324900000000, 0.0004592100000000 ] - [ -0.0003137900000000, 0.0001553300000000, -0.0001933200000000 ] - [ -0.0002875100000000, -0.0006402800000000, 0.0009182600000000 ] - [ -0.0003137900000000, -0.0001553300000000, -0.0001933200000000 ] - [ -0.0002875100000000, 0.0006402800000000, 0.0009182600000000 ] - [ -0.0160281700000000, 0.0000000000000000, 0.0243370900000000 ] - [ 0.0029189200000000, 0.0000000000000000, -0.0020438600000000 ] - [ 0.0006709700000000, 0.0000000000000000, -0.0003836100000000 ] - [ 0.0010322700000000, 0.0000000000000000, -0.0005724000000000 ]- atom: 49 displacement: [ -0.0099998165048569, 0.0000000000000000, 0.0000605794452839 ] forces: - [ 0.0003160800000000, 0.0002453400000000, -0.0000074500000000 ] - [ 0.0004836300000000, -0.0005415800000000, -0.0002626600000000 ] - [ -0.0029375700000000, 0.0028112300000000, -0.0010610500000000 ] - [ 0.0030849300000000, 0.0027432600000000, -0.0021963500000000 ] - [ -0.0029375700000000, -0.0028112300000000, -0.0010610500000000 ] - [ 0.0030849300000000, -0.0027432600000000, -0.0021963500000000 ] - [ 0.0003160800000000, -0.0002453400000000, -0.0000074500000000 ] - [ 0.0004836300000000, 0.0005415800000000, -0.0002626600000000 ] - [ -0.0011190000000000, -0.0017908100000000, 0.0020660800000000 ] - [ 0.0003412800000000, -0.0001002600000000, 0.0001134500000000 ] - [ -0.0007144100000000, -0.0001326000000000, 0.0001219200000000 ] - [ -0.0000367700000000, -0.0002526200000000, 0.0001434200000000 ] - [ -0.0011190000000000, 0.0017908100000000, 0.0020660800000000 ] - [ 0.0003412800000000, 0.0001002600000000, 0.0001134500000000 ] - [ -0.0007144100000000, 0.0001326000000000, 0.0001219200000000 ] - [ -0.0000367700000000, 0.0002526200000000, 0.0001434200000000 ] - [ -0.0027637600000000, -0.0009107800000000, 0.0003880300000000 ] - [ 0.0016803800000000, 0.0011539200000000, 0.0015573900000000 ] - [ -0.0027637600000000, 0.0009107800000000, 0.0003880300000000 ] - [ 0.0016803800000000, -0.0011539200000000, 0.0015573900000000 ] - [ -0.0022373600000000, 0.0000000000000000, 0.0051196800000000 ] - [ 0.0026544000000000, 0.0000000000000000, -0.0022843400000000 ] - [ -0.0006377200000000, 0.0000000000000000, -0.0011398500000000 ] - [ 0.0004042900000000, 0.0000000000000000, -0.0007409400000000 ] - [ -0.0495172900000000, 0.0000000000000000, 0.0183655500000000 ] - [ 0.0082612900000000, 0.0000000000000000, 0.0007377100000000 ] - [ 0.0003329500000000, 0.0000000000000000, 0.0002422200000000 ] - [ 0.0011527100000000, 0.0000000000000000, 0.0003769200000000 ] - [ -0.0007635900000000, 0.0010996800000000, -0.0002738600000000 ] - [ -0.0003703300000000, -0.0010522400000000, 0.0006586300000000 ] - [ -0.0007635900000000, -0.0010996800000000, -0.0002738600000000 ] - [ -0.0003703300000000, 0.0010522400000000, 0.0006586300000000 ] - [ -0.1952115400000000, 0.0000000000000000, -0.0713829000000000 ] - [ 0.0071487400000000, 0.0000000000000000, -0.0018922300000000 ] - [ -0.0004499600000000, 0.0000000000000000, 0.0001718500000000 ] - [ 0.0004924000000000, 0.0000000000000000, -0.0000715200000000 ] - [ -0.0002095900000000, -0.0000256100000000, -0.0029653800000000 ] - [ 0.0009050200000000, -0.0003824000000000, 0.0010865200000000 ] - [ -0.0002095900000000, 0.0000256100000000, -0.0029653800000000 ] - [ 0.0009050200000000, 0.0003824000000000, 0.0010865200000000 ] - [ -0.0009612000000000, -0.0013898500000000, 0.0024238500000000 ] - [ -0.0012589500000000, 0.0008090400000000, -0.0001653400000000 ] - [ -0.0009612000000000, 0.0013898500000000, 0.0024238500000000 ] - [ -0.0012589500000000, -0.0008090400000000, -0.0001653400000000 ] - [ -0.0983352900000000, 0.0000000000000000, -0.0268251800000000 ] - [ -0.0077549200000000, 0.0000000000000000, 0.0016156300000000 ] - [ 0.0009376100000000, 0.0000000000000000, -0.0005651200000000 ] - [ 0.0003464700000000, 0.0000000000000000, -0.0003631400000000 ] - [ 0.3368024200000000, 0.0000000000000000, 0.1053426200000000 ] - [ -0.0057856000000000, 0.0000000000000000, -0.0002363900000000 ] - [ 0.0000815700000000, 0.0000000000000000, 0.0000661800000000 ] - [ -0.0005140400000000, 0.0000000000000000, 0.0001696100000000 ] - [ 0.0009391100000000, 0.0001079900000000, -0.0004681000000000 ] - [ 0.0001828200000000, -0.0010444700000000, -0.0005588500000000 ] - [ 0.0046985000000000, -0.0045035100000000, 0.0030406500000000 ] - [ -0.0012540800000000, 0.0006487400000000, -0.0009729400000000 ] - [ 0.0046985000000000, 0.0045035100000000, 0.0030406500000000 ] - [ -0.0012540800000000, -0.0006487400000000, -0.0009729400000000 ] - [ 0.0009391100000000, -0.0001079900000000, -0.0004681000000000 ] - [ 0.0001828200000000, 0.0010444700000000, -0.0005588500000000 ] - [ -0.0071099000000000, 0.0000000000000000, -0.0080706400000000 ] - [ -0.0024822000000000, 0.0000000000000000, 0.0032847800000000 ] - [ -0.0001657300000000, 0.0000000000000000, -0.0001761000000000 ] - [ -0.0003511500000000, 0.0000000000000000, -0.0002478200000000 ] - [ 0.0011243100000000, -0.0005498500000000, -0.0000489300000000 ] - [ -0.0013098800000000, 0.0001168800000000, 0.0000287100000000 ] - [ 0.0011243100000000, 0.0005498500000000, -0.0000489300000000 ] - [ -0.0013098800000000, -0.0001168800000000, 0.0000287100000000 ] - [ 0.0023214000000000, 0.0000000000000000, -0.0039011800000000 ] - [ -0.0025559500000000, 0.0000000000000000, -0.0007997100000000 ] - [ 0.0007075000000000, 0.0000000000000000, -0.0000869500000000 ] - [ -0.0002125000000000, 0.0000000000000000, -0.0004848400000000 ] - [ 0.0008864500000000, 0.0004073600000000, 0.0001716300000000 ] - [ -0.0003215000000000, -0.0003079100000000, 0.0001377800000000 ] - [ 0.0008864500000000, -0.0004073600000000, 0.0001716300000000 ] - [ -0.0003215000000000, 0.0003079100000000, 0.0001377800000000 ] - [ -0.0001668200000000, -0.0016042100000000, -0.0007963200000000 ] - [ -0.0011675700000000, -0.0000329200000000, 0.0002680500000000 ] - [ -0.0004351200000000, -0.0003402600000000, 0.0006000400000000 ] - [ -0.0006368800000000, -0.0008529800000000, 0.0002932400000000 ] - [ -0.0001668200000000, 0.0016042100000000, -0.0007963200000000 ] - [ -0.0011675700000000, 0.0000329200000000, 0.0002680500000000 ] - [ -0.0004351200000000, 0.0003402600000000, 0.0006000400000000 ] - [ -0.0006368800000000, 0.0008529800000000, 0.0002932400000000 ] - [ 0.0011890700000000, 0.0002256100000000, 0.0006389700000000 ] - [ -0.0005197700000000, 0.0000309500000000, -0.0006696400000000 ] - [ 0.0011890700000000, -0.0002256100000000, 0.0006389700000000 ] - [ -0.0005197700000000, -0.0000309500000000, -0.0006696400000000 ] - [ -0.0009795800000000, -0.0001569700000000, 0.0011474700000000 ] - [ -0.0010154600000000, 0.0006384300000000, 0.0000404700000000 ] - [ -0.0009795800000000, 0.0001569700000000, 0.0011474700000000 ] - [ -0.0010154600000000, -0.0006384300000000, 0.0000404700000000 ] - [ 0.0174171100000000, 0.0000000000000000, -0.0255231500000000 ] - [ -0.0012175400000000, 0.0000000000000000, 0.0011684300000000 ] - [ 0.0010295900000000, 0.0000000000000000, -0.0005114200000000 ] - [ 0.0006686900000000, 0.0000000000000000, -0.0003166300000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001609300000000, -0.0009304300000000, -0.0001975400000000 ] - [ 0.0005726600000000, -0.0005951900000000, -0.0000139200000000 ] - [ -0.0034725500000000, 0.0063731700000000, -0.0007926100000000 ] - [ -0.0001841000000000, 0.0003212200000000, -0.0006529900000000 ] - [ 0.0039392600000000, 0.0066251900000000, 0.0005060600000000 ] - [ 0.0009329700000000, 0.0007748600000000, 0.0004218300000000 ] - [ 0.0005786800000000, -0.0004572000000000, -0.0000158400000000 ] - [ 0.0001636100000000, -0.0001167900000000, -0.0002018300000000 ] - [ -0.0000577900000000, 0.0001235100000000, 0.0001044100000000 ] - [ -0.0005078300000000, 0.0000195200000000, 0.0001575700000000 ] - [ -0.0004707900000000, -0.0006244500000000, 0.0001577900000000 ] - [ -0.0002529600000000, -0.0004974300000000, 0.0000863200000000 ] - [ -0.0006832600000000, 0.0006297500000000, 0.0001328700000000 ] - [ -0.0002257000000000, 0.0004986000000000, 0.0000579500000000 ] - [ -0.0002688200000000, -0.0001487000000000, 0.0000568600000000 ] - [ -0.0004819900000000, -0.0000211700000000, 0.0001282800000000 ] - [ -0.0020427700000000, -0.0049472000000000, -0.0020111400000000 ] - [ 0.0001715600000000, -0.0002188900000000, 0.0011799200000000 ] - [ 0.0022877300000000, -0.0049609900000000, 0.0039728300000000 ] - [ 0.0000736100000000, -0.0002177500000000, 0.0007709000000000 ] - [ -0.0001246000000000, 0.0015221600000000, -0.0009633400000000 ] - [ -0.0001140300000000, 0.0009436700000000, -0.0009727100000000 ] - [ -0.0001194500000000, -0.0014542600000000, -0.0009745100000000 ] - [ -0.0001193900000000, -0.0009495800000000, -0.0009727300000000 ] - [ 0.0005930300000000, 0.0167443200000000, 0.0003976900000000 ] - [ 0.0007514400000000, 0.0015381600000000, 0.0003212400000000 ] - [ 0.0007365300000000, -0.0028173500000000, 0.0003250300000000 ] - [ 0.0007385900000000, -0.0009880300000000, 0.0003231800000000 ] - [ -0.0016013500000000, -0.0000087300000000, -0.0004712700000000 ] - [ 0.0002513000000000, -0.0000884800000000, -0.0010381300000000 ] - [ 0.0001296200000000, -0.0000038800000000, -0.0001735600000000 ] - [ -0.0017308200000000, -0.0000757500000000, 0.0004040200000000 ] - [ -0.0007101200000000, 0.0737214500000000, -0.0003673100000000 ] - [ 0.0000396100000000, -0.0001607400000000, 0.0001038500000000 ] - [ 0.0000248500000000, -0.0001612600000000, 0.0001022800000000 ] - [ 0.0000281600000000, -0.0000737800000000, 0.0001025200000000 ] - [ -0.0007422300000000, -0.0000025100000000, 0.0027876900000000 ] - [ 0.0000800400000000, 0.0000327100000000, -0.0000596400000000 ] - [ 0.0006915800000000, 0.0000005700000000, -0.0030291600000000 ] - [ -0.0001284500000000, 0.0000359700000000, -0.0001426500000000 ] - [ -0.0001577700000000, 0.0014148700000000, -0.0015775500000000 ] - [ -0.0009587600000000, -0.0000446200000000, 0.0003861500000000 ] - [ -0.0015509000000000, 0.0014305400000000, 0.0024954900000000 ] - [ -0.0007427600000000, -0.0000504900000000, 0.0005052100000000 ] - [ 0.0004515500000000, -0.0294324100000000, -0.0005480700000000 ] - [ 0.0006384700000000, -0.0010644500000000, -0.0004705400000000 ] - [ 0.0006493100000000, 0.0003451400000000, -0.0004726700000000 ] - [ 0.0006476100000000, 0.0002455800000000, -0.0004728000000000 ] - [ 0.0010211200000000, -0.0636317900000000, 0.0009143500000000 ] - [ -0.0002461000000000, 0.0000029300000000, 0.0001133100000000 ] - [ -0.0002349500000000, 0.0005541100000000, 0.0001115700000000 ] - [ -0.0002368900000000, 0.0001581000000000, 0.0001107100000000 ] - [ 0.0004500700000000, 0.0018996000000000, -0.0006352300000000 ] - [ 0.0005624500000000, -0.0001275400000000, -0.0005656000000000 ] - [ 0.0067983800000000, 0.0072574100000000, -0.0080429200000000 ] - [ 0.0001626700000000, -0.0009987600000000, -0.0006542800000000 ] - [ -0.0056379400000000, 0.0083410700000000, 0.0069225500000000 ] - [ 0.0008599800000000, 0.0001786000000000, -0.0003684700000000 ] - [ 0.0005807300000000, 0.0030795400000000, -0.0003874300000000 ] - [ 0.0004650600000000, 0.0010455400000000, -0.0004587800000000 ] - [ -0.0002498400000000, -0.0017478300000000, -0.0002038500000000 ] - [ -0.0002446400000000, -0.0012223500000000, -0.0001915300000000 ] - [ -0.0002419400000000, 0.0004938300000000, -0.0001975800000000 ] - [ -0.0002400600000000, 0.0005733500000000, -0.0002001400000000 ] - [ 0.0007415700000000, 0.0007299400000000, 0.0014736600000000 ] - [ -0.0005296800000000, 0.0000951400000000, 0.0004110700000000 ] - [ -0.0012228000000000, 0.0007323700000000, -0.0009246500000000 ] - [ 0.0000479100000000, 0.0000929300000000, 0.0001455500000000 ] - [ 0.0002424400000000, -0.0015963000000000, -0.0002942100000000 ] - [ 0.0002344000000000, -0.0003210100000000, -0.0002808300000000 ] - [ 0.0002405000000000, 0.0007120900000000, -0.0002790700000000 ] - [ 0.0002391400000000, 0.0003137300000000, -0.0002796200000000 ] - [ -0.0002411600000000, 0.0008026200000000, 0.0019643200000000 ] - [ 0.0003886300000000, 0.0000270100000000, 0.0001070700000000 ] - [ 0.0007272300000000, 0.0008043300000000, -0.0015883800000000 ] - [ 0.0000911000000000, 0.0000257500000000, 0.0002884700000000 ] - [ -0.0005414900000000, -0.0017037800000000, 0.0002262300000000 ] - [ -0.0007104900000000, -0.0013159700000000, 0.0005510700000000 ] - [ -0.0005301500000000, 0.0005223200000000, 0.0006822300000000 ] - [ -0.0003059800000000, 0.0001345500000000, 0.0005786000000000 ] - [ -0.0004848500000000, -0.0005327200000000, 0.0007918700000000 ] - [ -0.0003242600000000, -0.0001496100000000, 0.0004645700000000 ] - [ -0.0005010400000000, 0.0016969700000000, 0.0003396900000000 ] - [ -0.0007223400000000, 0.0013108100000000, 0.0004432500000000 ] - [ 0.0000100300000000, -0.0000104100000000, -0.0009977600000000 ] - [ 0.0002018000000000, 0.0000089300000000, -0.0001982400000000 ] - [ 0.0004695700000000, -0.0000155100000000, 0.0007852600000000 ] - [ 0.0002669800000000, 0.0000071400000000, -0.0000269200000000 ] - [ 0.0001798800000000, -0.0000751000000000, -0.0004792200000000 ] - [ -0.0007834100000000, -0.0000859600000000, 0.0005054000000000 ] - [ -0.0014815600000000, -0.0000771500000000, 0.0014346000000000 ] - [ -0.0005124000000000, -0.0000927600000000, 0.0004372200000000 ] - [ 0.0008121000000000, -0.0203991500000000, -0.0006079500000000 ] - [ 0.0008464000000000, -0.0001341700000000, -0.0004451300000000 ] - [ 0.0008507300000000, 0.0002431500000000, -0.0004457400000000 ] - [ 0.0008496000000000, 0.0001655600000000, -0.0004445300000000 ]- atom: 49 displacement: [ -0.0001900811396426, 0.0000000000000000, 0.0099981932948084 ] forces: - [ 0.0001836300000000, -0.0002529000000000, 0.0002133400000000 ] - [ 0.0006669100000000, -0.0002018900000000, 0.0002108800000000 ] - [ 0.0010621400000000, -0.0012859500000000, 0.0024792100000000 ] - [ 0.0001084900000000, -0.0015317600000000, 0.0014676600000000 ] - [ 0.0010621400000000, 0.0012859500000000, 0.0024792100000000 ] - [ 0.0001084900000000, 0.0015317600000000, 0.0014676600000000 ] - [ 0.0001836300000000, 0.0002529000000000, 0.0002133400000000 ] - [ 0.0006669100000000, 0.0002018900000000, 0.0002108800000000 ] - [ -0.0006237400000000, 0.0036352000000000, -0.0045912100000000 ] - [ -0.0004815700000000, -0.0001719900000000, -0.0003055500000000 ] - [ -0.0003400700000000, -0.0005580600000000, -0.0001988300000000 ] - [ -0.0004130000000000, -0.0003943900000000, -0.0000507200000000 ] - [ -0.0006237400000000, -0.0036352000000000, -0.0045912100000000 ] - [ -0.0004815700000000, 0.0001719900000000, -0.0003055500000000 ] - [ -0.0003400700000000, 0.0005580600000000, -0.0001988300000000 ] - [ -0.0004130000000000, 0.0003943900000000, -0.0000507200000000 ] - [ -0.0030313600000000, -0.0058996400000000, -0.0037792400000000 ] - [ -0.0000897700000000, -0.0002582200000000, 0.0008092400000000 ] - [ -0.0030313600000000, 0.0058996400000000, -0.0037792400000000 ] - [ -0.0000897700000000, 0.0002582200000000, 0.0008092400000000 ] - [ -0.0035589800000000, 0.0000000000000000, -0.0062313600000000 ] - [ -0.0006653300000000, 0.0000000000000000, -0.0030805700000000 ] - [ -0.0008046800000000, 0.0000000000000000, -0.0012568400000000 ] - [ 0.0000063500000000, 0.0000000000000000, -0.0016655200000000 ] - [ -0.0069632200000000, 0.0000000000000000, 0.0347536700000000 ] - [ -0.0029971200000000, 0.0000000000000000, 0.0024218300000000 ] - [ 0.0009597600000000, 0.0000000000000000, 0.0003909500000000 ] - [ 0.0006176800000000, 0.0000000000000000, 0.0005365000000000 ] - [ -0.0009406700000000, -0.0001436000000000, -0.0027016800000000 ] - [ -0.0000390500000000, 0.0010935500000000, -0.0024758800000000 ] - [ -0.0009406700000000, 0.0001436000000000, -0.0027016800000000 ] - [ -0.0000390500000000, -0.0010935500000000, -0.0024758800000000 ] - [ 0.0645185200000000, 0.0000000000000000, 0.1527874800000000 ] - [ -0.0003587100000000, 0.0000000000000000, 0.0003303900000000 ] - [ 0.0000716200000000, 0.0000000000000000, 0.0009819400000000 ] - [ 0.0000020800000000, 0.0000000000000000, 0.0004266000000000 ] - [ 0.0010359800000000, 0.0006711600000000, -0.0001422600000000 ] - [ -0.0012671300000000, 0.0002357300000000, 0.0001386200000000 ] - [ 0.0010359800000000, -0.0006711600000000, -0.0001422600000000 ] - [ -0.0012671300000000, -0.0002357300000000, 0.0001386200000000 ] - [ -0.0011644100000000, -0.0006585400000000, 0.0001277200000000 ] - [ -0.0006457400000000, -0.0003827000000000, 0.0001241700000000 ] - [ -0.0011644100000000, 0.0006585400000000, 0.0001277200000000 ] - [ -0.0006457400000000, 0.0003827000000000, 0.0001241700000000 ] - [ 0.0217226800000000, 0.0000000000000000, -0.0324932000000000 ] - [ 0.0006270300000000, 0.0000000000000000, -0.0017872900000000 ] - [ 0.0006337100000000, 0.0000000000000000, -0.0009603700000000 ] - [ 0.0007007800000000, 0.0000000000000000, -0.0006377400000000 ] - [ -0.1097206400000000, 0.0000000000000000, -0.2589180200000000 ] - [ -0.0000075400000000, 0.0000000000000000, -0.0005488000000000 ] - [ -0.0001968900000000, 0.0000000000000000, -0.0005379400000000 ] - [ -0.0003056900000000, 0.0000000000000000, -0.0000627500000000 ] - [ 0.0005850300000000, 0.0019519400000000, -0.0005096400000000 ] - [ 0.0005903500000000, -0.0005110700000000, -0.0005783200000000 ] - [ -0.0046946000000000, -0.0107143300000000, 0.0043364900000000 ] - [ 0.0011741000000000, -0.0008728900000000, -0.0007606200000000 ] - [ -0.0046946000000000, 0.0107143300000000, 0.0043364900000000 ] - [ 0.0011741000000000, 0.0008728900000000, -0.0007606200000000 ] - [ 0.0005850300000000, -0.0019519400000000, -0.0005096400000000 ] - [ 0.0005903500000000, 0.0005110700000000, -0.0005783200000000 ] - [ 0.0061492000000000, 0.0000000000000000, 0.0052132800000000 ] - [ -0.0019894800000000, 0.0000000000000000, -0.0013466900000000 ] - [ 0.0000071800000000, 0.0000000000000000, -0.0001836000000000 ] - [ -0.0008504400000000, 0.0000000000000000, 0.0002096500000000 ] - [ 0.0008970500000000, 0.0008805700000000, 0.0015310900000000 ] - [ -0.0003390000000000, -0.0000822400000000, 0.0006720300000000 ] - [ 0.0008970500000000, -0.0008805700000000, 0.0015310900000000 ] - [ -0.0003390000000000, 0.0000822400000000, 0.0006720300000000 ] - [ 0.0021127300000000, 0.0000000000000000, 0.0065828900000000 ] - [ 0.0014259100000000, 0.0000000000000000, 0.0003964800000000 ] - [ 0.0007452100000000, 0.0000000000000000, 0.0003084200000000 ] - [ 0.0001956900000000, 0.0000000000000000, -0.0001237400000000 ] - [ -0.0003996500000000, 0.0004523600000000, 0.0028134200000000 ] - [ 0.0003908700000000, 0.0000279400000000, 0.0004906500000000 ] - [ -0.0003996500000000, -0.0004523600000000, 0.0028134200000000 ] - [ 0.0003908700000000, -0.0000279400000000, 0.0004906500000000 ] - [ -0.0001739700000000, 0.0003452400000000, 0.0027199300000000 ] - [ 0.0001968400000000, -0.0011551200000000, 0.0019924500000000 ] - [ -0.0003467400000000, -0.0003965800000000, 0.0009260200000000 ] - [ -0.0006197700000000, -0.0003611900000000, 0.0009015600000000 ] - [ -0.0001739700000000, -0.0003452400000000, 0.0027199300000000 ] - [ 0.0001968400000000, 0.0011551200000000, 0.0019924500000000 ] - [ -0.0003467400000000, 0.0003965800000000, 0.0009260200000000 ] - [ -0.0006197700000000, 0.0003611900000000, 0.0009015600000000 ] - [ -0.0004896300000000, -0.0008893700000000, 0.0004321500000000 ] - [ 0.0007894300000000, -0.0000845200000000, 0.0002253200000000 ] - [ -0.0004896300000000, 0.0008893700000000, 0.0004321500000000 ] - [ 0.0007894300000000, 0.0000845200000000, 0.0002253200000000 ] - [ -0.0011194100000000, -0.0000048800000000, 0.0008017300000000 ] - [ 0.0002282400000000, -0.0009321000000000, 0.0007600000000000 ] - [ -0.0011194100000000, 0.0000048800000000, 0.0008017300000000 ] - [ 0.0002282400000000, 0.0009321000000000, 0.0007600000000000 ] - [ 0.0436177900000000, 0.0000000000000000, 0.0908332100000000 ] - [ 0.0011455700000000, 0.0000000000000000, -0.0008849200000000 ] - [ 0.0008915700000000, 0.0000000000000000, -0.0009770500000000 ] - [ 0.0008881700000000, 0.0000000000000000, -0.0006363200000000 ]- atom: 49 displacement: [ 0.0001900811396426, 0.0000000000000000, -0.0099981932948084 ] forces: - [ 0.0005549500000000, -0.0002266900000000, -0.0004312900000000 ] - [ 0.0000675800000000, -0.0002760600000000, -0.0004277300000000 ] - [ -0.0003109700000000, 0.0008028600000000, -0.0027219600000000 ] - [ 0.0006406500000000, 0.0010854500000000, -0.0017058700000000 ] - [ -0.0003109700000000, -0.0008028600000000, -0.0027219600000000 ] - [ 0.0006406500000000, -0.0010854500000000, -0.0017058700000000 ] - [ 0.0005549500000000, 0.0002266900000000, -0.0004312900000000 ] - [ 0.0000675800000000, 0.0002760600000000, -0.0004277300000000 ] - [ -0.0001204000000000, -0.0041029100000000, 0.0048237600000000 ] - [ -0.0002536200000000, -0.0003069900000000, 0.0005284400000000 ] - [ -0.0003974900000000, 0.0000814200000000, 0.0004171200000000 ] - [ -0.0003246800000000, -0.0000814700000000, 0.0002672400000000 ] - [ -0.0001204000000000, 0.0041029100000000, 0.0048237600000000 ] - [ -0.0002536200000000, 0.0003069900000000, 0.0005284400000000 ] - [ -0.0003974900000000, -0.0000814200000000, 0.0004171200000000 ] - [ -0.0003246800000000, 0.0000814700000000, 0.0002672400000000 ] - [ 0.0032880900000000, 0.0059272800000000, 0.0057490100000000 ] - [ 0.0003274000000000, 0.0002526700000000, 0.0011339100000000 ] - [ 0.0032880900000000, -0.0059272800000000, 0.0057490100000000 ] - [ 0.0003274000000000, -0.0002526700000000, 0.0011339100000000 ] - [ 0.0033988000000000, 0.0000000000000000, 0.0042961300000000 ] - [ 0.0004162600000000, 0.0000000000000000, 0.0011193200000000 ] - [ 0.0005697300000000, 0.0000000000000000, -0.0006914800000000 ] - [ -0.0002501800000000, 0.0000000000000000, -0.0002803700000000 ] - [ 0.0100533200000000, 0.0000000000000000, -0.0360366800000000 ] - [ 0.0045026500000000, 0.0000000000000000, -0.0018383800000000 ] - [ 0.0005154600000000, 0.0000000000000000, 0.0002549800000000 ] - [ 0.0008566400000000, 0.0000000000000000, 0.0001066600000000 ] - [ -0.0005272600000000, 0.0001592900000000, 0.0020687300000000 ] - [ -0.0014496200000000, -0.0010901300000000, 0.0018387500000000 ] - [ -0.0005272600000000, -0.0001592900000000, 0.0020687300000000 ] - [ -0.0014496200000000, 0.0010901300000000, 0.0018387500000000 ] - [ -0.0563293300000000, 0.0000000000000000, -0.1462997500000000 ] - [ 0.0003968300000000, 0.0000000000000000, -0.0000927400000000 ] - [ -0.0000178200000000, 0.0000000000000000, -0.0007811800000000 ] - [ 0.0000499400000000, 0.0000000000000000, -0.0002225300000000 ] - [ -0.0010888100000000, -0.0006718000000000, -0.0000225000000000 ] - [ 0.0012076300000000, -0.0002392500000000, -0.0003271200000000 ] - [ -0.0010888100000000, 0.0006718000000000, -0.0000225000000000 ] - [ 0.0012076300000000, 0.0002392500000000, -0.0003271200000000 ] - [ -0.0005314000000000, 0.0006765500000000, 0.0007416700000000 ] - [ -0.0010538400000000, 0.0003912300000000, 0.0007591300000000 ] - [ -0.0005314000000000, -0.0006765500000000, 0.0007416700000000 ] - [ -0.0010538400000000, -0.0003912300000000, 0.0007591300000000 ] - [ -0.0211169300000000, 0.0000000000000000, 0.0312856300000000 ] - [ 0.0007087800000000, 0.0000000000000000, 0.0008329000000000 ] - [ 0.0006612900000000, 0.0000000000000000, 0.0000187600000000 ] - [ 0.0005965100000000, 0.0000000000000000, -0.0003073000000000 ] - [ 0.0990127500000000, 0.0000000000000000, 0.2531957300000000 ] - [ -0.0004619800000000, 0.0000000000000000, 0.0007851000000000 ] - [ -0.0002770200000000, 0.0000000000000000, 0.0007645700000000 ] - [ -0.0001666600000000, 0.0000000000000000, 0.0002845000000000 ] - [ 0.0004428000000000, -0.0031474600000000, -0.0005106900000000 ] - [ 0.0004384500000000, -0.0006593900000000, -0.0004445600000000 ] - [ 0.0058061900000000, 0.0097243800000000, -0.0053584000000000 ] - [ -0.0001467700000000, -0.0003038800000000, -0.0002495800000000 ] - [ 0.0058061900000000, -0.0097243800000000, -0.0053584000000000 ] - [ -0.0001467700000000, 0.0003038800000000, -0.0002495800000000 ] - [ 0.0004428000000000, 0.0031474600000000, -0.0005106900000000 ] - [ 0.0004384500000000, 0.0006593900000000, -0.0004445600000000 ] - [ -0.0067755700000000, 0.0000000000000000, -0.0056780800000000 ] - [ 0.0014870800000000, 0.0000000000000000, 0.0009852600000000 ] - [ -0.0004918800000000, 0.0000000000000000, -0.0002113600000000 ] - [ 0.0003733200000000, 0.0000000000000000, -0.0006118200000000 ] - [ -0.0013840200000000, -0.0008879200000000, -0.0009751800000000 ] - [ -0.0001350500000000, 0.0000835400000000, -0.0001095800000000 ] - [ -0.0013840200000000, 0.0008879200000000, -0.0009751800000000 ] - [ -0.0001350500000000, -0.0000835400000000, -0.0001095800000000 ] - [ -0.0016642100000000, 0.0000000000000000, -0.0072585000000000 ] - [ -0.0009569300000000, 0.0000000000000000, -0.0009526800000000 ] - [ -0.0002702900000000, 0.0000000000000000, -0.0008699200000000 ] - [ 0.0002840700000000, 0.0000000000000000, -0.0004344700000000 ] - [ 0.0008846400000000, -0.0004590800000000, -0.0024276800000000 ] - [ 0.0000869000000000, -0.0000288100000000, -0.0000913000000000 ] - [ 0.0008846400000000, 0.0004590800000000, -0.0024276800000000 ] - [ 0.0000869000000000, 0.0000288100000000, -0.0000913000000000 ] - [ -0.0008723600000000, -0.0015390200000000, -0.0017092600000000 ] - [ -0.0012172300000000, -0.0000192600000000, -0.0009677300000000 ] - [ -0.0006854700000000, -0.0007781200000000, 0.0000946800000000 ] - [ -0.0004070000000000, -0.0008117800000000, 0.0001216100000000 ] - [ -0.0008723600000000, 0.0015390200000000, -0.0017092600000000 ] - [ -0.0012172300000000, 0.0000192600000000, -0.0009677300000000 ] - [ -0.0006854700000000, 0.0007781200000000, 0.0000946800000000 ] - [ -0.0004070000000000, 0.0008117800000000, 0.0001216100000000 ] - [ 0.0009526500000000, 0.0008849700000000, -0.0006687700000000 ] - [ -0.0003168100000000, 0.0000848500000000, -0.0004526700000000 ] - [ 0.0009526500000000, -0.0008849700000000, -0.0006687700000000 ] - [ -0.0003168100000000, -0.0000848500000000, -0.0004526700000000 ] - [ -0.0001727400000000, 0.0000038800000000, 0.0001313800000000 ] - [ -0.0015161900000000, 0.0009320700000000, 0.0001767200000000 ] - [ -0.0001727400000000, -0.0000038800000000, 0.0001313800000000 ] - [ -0.0015161900000000, -0.0009320700000000, 0.0001767200000000 ] - [ -0.0408536100000000, 0.0000000000000000, -0.0896696300000000 ] - [ 0.0005571000000000, 0.0000000000000000, -0.0000267100000000 ] - [ 0.0008077900000000, 0.0000000000000000, 0.0000866400000000 ] - [ 0.0008117300000000, 0.0000000000000000, -0.0002531400000000 ]- atom: 53 displacement: [ 0.0099998165048569, 0.0000000000000000, -0.0000605794452839 ] forces: - [ -0.0035475300000000, -0.0014381600000000, 0.0018614500000000 ] - [ 0.0017843600000000, -0.0002599000000000, -0.0009117100000000 ] - [ 0.0003564400000000, -0.0001185900000000, -0.0000543900000000 ] - [ 0.0003931900000000, -0.0000682400000000, -0.0000990400000000 ] - [ -0.0001787300000000, 0.0014063100000000, 0.0006531500000000 ] - [ 0.0000665600000000, -0.0014080800000000, -0.0003134800000000 ] - [ 0.0001060000000000, -0.0001190600000000, -0.0000909700000000 ] - [ 0.0002127200000000, 0.0012104200000000, -0.0006535800000000 ] - [ 0.0003383100000000, -0.0003720200000000, 0.0001176700000000 ] - [ -0.0011050200000000, -0.0002667600000000, -0.0000570600000000 ] - [ 0.0002499200000000, -0.0003395700000000, -0.0000603400000000 ] - [ -0.0008423900000000, -0.0001176000000000, 0.0001354500000000 ] - [ -0.0001280500000000, 0.0003595000000000, 0.0000816600000000 ] - [ -0.0006224400000000, 0.0003960000000000, 0.0000693400000000 ] - [ 0.0008127200000000, 0.0002952000000000, 0.0000654800000000 ] - [ -0.0013169200000000, -0.0000232900000000, 0.0000129600000000 ] - [ 0.0500349100000000, -0.0486212400000000, 0.0333283700000000 ] - [ -0.0047990600000000, -0.0004718800000000, 0.0018462400000000 ] - [ 0.0009428100000000, 0.0006277700000000, 0.0011503400000000 ] - [ -0.0007617400000000, 0.0005323100000000, 0.0010950800000000 ] - [ 0.0007766800000000, 0.0026998200000000, -0.0001683000000000 ] - [ -0.0005636900000000, -0.0005093800000000, -0.0014827100000000 ] - [ -0.0017322900000000, -0.0024556600000000, -0.0013970700000000 ] - [ -0.0035991800000000, 0.0007551500000000, 0.0062589100000000 ] - [ 0.0013148000000000, 0.0006709800000000, 0.0006873600000000 ] - [ -0.0003720500000000, 0.0003500800000000, 0.0005378000000000 ] - [ 0.0156425400000000, 0.0046837200000000, 0.0011484500000000 ] - [ -0.0033677500000000, -0.0002915600000000, 0.0002603100000000 ] - [ -0.0057013200000000, -0.0009701300000000, -0.0083519600000000 ] - [ -0.0012670200000000, -0.0032342900000000, 0.0029823600000000 ] - [ -0.0009914300000000, -0.0001736900000000, -0.0001903200000000 ] - [ -0.0004771900000000, 0.0015788500000000, -0.0002272500000000 ] - [ 0.0005073300000000, 0.0000506400000000, 0.0000689400000000 ] - [ -0.0005430200000000, -0.0000100100000000, 0.0000875200000000 ] - [ 0.0119097100000000, 0.0000902600000000, 0.0015833900000000 ] - [ -0.0020338500000000, -0.0000036500000000, -0.0004985700000000 ] - [ -0.0009108000000000, -0.0000944000000000, 0.0009902600000000 ] - [ 0.0004864500000000, -0.0000315700000000, -0.0024367000000000 ] - [ -0.0001109600000000, 0.0000025100000000, -0.0001765100000000 ] - [ 0.0000050900000000, 0.0000683800000000, -0.0001390100000000 ] - [ -0.0003465900000000, -0.0003642400000000, -0.0007272200000000 ] - [ -0.0005241000000000, 0.0008226900000000, 0.0025482700000000 ] - [ -0.0008334900000000, 0.0000352300000000, 0.0004802000000000 ] - [ -0.0008337800000000, -0.0001704500000000, 0.0004986800000000 ] - [ 0.0002851800000000, 0.0000252500000000, -0.0004451100000000 ] - [ 0.0010524700000000, -0.0001223100000000, -0.0005645500000000 ] - [ -0.0049722500000000, -0.0046254300000000, 0.0048072800000000 ] - [ 0.0021794700000000, 0.0002061900000000, -0.0007883800000000 ] - [ -0.0006586800000000, -0.0000664500000000, 0.0001697200000000 ] - [ 0.0000952100000000, 0.0000490900000000, 0.0001924300000000 ] - [ -0.0044551800000000, 0.0062431700000000, -0.0052360600000000 ] - [ 0.0015337600000000, -0.0003495500000000, 0.0008063200000000 ] - [ -0.0686587600000000, 0.0619959600000000, -0.0436208200000000 ] - [ 0.0023403600000000, -0.0002107700000000, -0.0006406700000000 ] - [ 0.0003147700000000, -0.0010147400000000, -0.0005140400000000 ] - [ 0.0008559100000000, -0.0010036700000000, -0.0004575500000000 ] - [ -0.0054139400000000, 0.0015986100000000, -0.0004376600000000 ] - [ 0.0019683100000000, 0.0008576100000000, -0.0004754100000000 ] - [ -0.0007326600000000, 0.0000566300000000, -0.0007485700000000 ] - [ 0.0011668600000000, 0.0004051400000000, -0.0005792300000000 ] - [ 0.0002445400000000, -0.0007394600000000, -0.0006511700000000 ] - [ -0.0006164700000000, -0.0000236800000000, 0.0000616900000000 ] - [ 0.0014854800000000, 0.0010083000000000, -0.0004457500000000 ] - [ 0.0069730900000000, -0.0100624500000000, -0.0060821400000000 ] - [ 0.0170195900000000, -0.0146885100000000, 0.0164492300000000 ] - [ 0.0036855100000000, 0.0015785800000000, -0.0013144800000000 ] - [ -0.0007601700000000, -0.0000178800000000, -0.0000017200000000 ] - [ 0.0002922500000000, -0.0005583900000000, 0.0003292300000000 ] - [ -0.0006033800000000, -0.0004448300000000, -0.0006562300000000 ] - [ 0.0007485100000000, 0.0000202500000000, -0.0001641900000000 ] - [ -0.0014137000000000, 0.0033949100000000, 0.0014538900000000 ] - [ 0.0030575500000000, 0.0000995800000000, -0.0007962800000000 ] - [ -0.0079352900000000, 0.0032793400000000, -0.0039502400000000 ] - [ 0.0034842100000000, 0.0002157100000000, -0.0005998000000000 ] - [ -0.0003324600000000, -0.0002282600000000, 0.0003042600000000 ] - [ 0.0008500600000000, -0.0001124600000000, -0.0000601100000000 ] - [ 0.0000558900000000, -0.0034505700000000, 0.0013861200000000 ] - [ -0.0006111100000000, 0.0000951800000000, 0.0006387100000000 ] - [ 0.0000574100000000, 0.0005290600000000, 0.0008285700000000 ] - [ -0.0006165400000000, -0.0022495600000000, -0.0012000200000000 ] - [ -0.0004881400000000, -0.0004630400000000, 0.0005627800000000 ] - [ -0.0005044200000000, 0.0004949300000000, 0.0006036700000000 ] - [ 0.0002768000000000, 0.0023779500000000, 0.0011359400000000 ] - [ -0.0001271000000000, 0.0011206900000000, -0.0011660100000000 ] - [ -0.0001028900000000, 0.0000258900000000, 0.0002205300000000 ] - [ 0.0008845000000000, 0.0001936800000000, 0.0006012100000000 ] - [ 0.0001601100000000, 0.0000155400000000, 0.0000564300000000 ] - [ 0.0003553700000000, -0.0002081400000000, -0.0002161500000000 ] - [ 0.0001123600000000, 0.0000887300000000, 0.0001134100000000 ] - [ -0.0012507200000000, 0.0002597700000000, 0.0011019400000000 ] - [ -0.0005437700000000, -0.0000176400000000, 0.0005726100000000 ] - [ -0.0007471300000000, -0.0001958400000000, 0.0004224500000000 ] - [ 0.0006593800000000, -0.0000703200000000, -0.0003794600000000 ] - [ 0.0010800400000000, -0.0000104200000000, -0.0004607600000000 ] - [ -0.0015739700000000, 0.0000119900000000, -0.0004699800000000 ] - [ 0.0014136200000000, -0.0000157800000000, -0.0002093500000000 ]- atom: 53 displacement: [ -0.0099998165048569, 0.0000000000000000, 0.0000605794452839 ] forces: - [ 0.0043009300000000, 0.0009638900000000, -0.0020810600000000 ] - [ -0.0007177800000000, -0.0002753400000000, 0.0008566700000000 ] - [ 0.0003794700000000, -0.0003590300000000, -0.0001509100000000 ] - [ 0.0003460500000000, -0.0004082700000000, -0.0001054500000000 ] - [ 0.0009130700000000, -0.0009362200000000, -0.0008796400000000 ] - [ 0.0006776200000000, 0.0018762000000000, 0.0000897900000000 ] - [ 0.0006294500000000, 0.0005958400000000, -0.0001339900000000 ] - [ 0.0005265500000000, -0.0007322800000000, 0.0004273200000000 ] - [ -0.0010792100000000, -0.0000980300000000, 0.0000993200000000 ] - [ 0.0003704800000000, -0.0002105700000000, 0.0002821200000000 ] - [ -0.0009846700000000, -0.0001379500000000, 0.0002828400000000 ] - [ 0.0001045800000000, -0.0003568600000000, 0.0000884000000000 ] - [ -0.0006086100000000, 0.0001207400000000, 0.0001231700000000 ] - [ -0.0001140400000000, 0.0000823400000000, 0.0001354600000000 ] - [ -0.0015505000000000, 0.0001781500000000, 0.0001316600000000 ] - [ 0.0005808900000000, 0.0005016600000000, 0.0001925100000000 ] - [ -0.0491219300000000, 0.0490521000000000, -0.0315290800000000 ] - [ 0.0050369200000000, 0.0004676400000000, 0.0000989500000000 ] - [ -0.0007025000000000, -0.0006238600000000, 0.0008001900000000 ] - [ 0.0010012300000000, -0.0005273400000000, 0.0008567400000000 ] - [ -0.0010306800000000, -0.0027121900000000, -0.0017848300000000 ] - [ 0.0003334600000000, 0.0005157900000000, -0.0004669100000000 ] - [ 0.0014555300000000, 0.0024746700000000, -0.0005369700000000 ] - [ 0.0033596600000000, -0.0007582700000000, -0.0081892400000000 ] - [ 0.0001604200000000, -0.0006248200000000, -0.0000457700000000 ] - [ 0.0018504700000000, -0.0003558300000000, 0.0001092400000000 ] - [ -0.0140721400000000, -0.0042288400000000, -0.0003925100000000 ] - [ 0.0048404900000000, 0.0002994700000000, 0.0003869000000000 ] - [ 0.0042238500000000, 0.0009784100000000, 0.0077294000000000 ] - [ -0.0001370300000000, 0.0032105400000000, -0.0036102100000000 ] - [ -0.0004853700000000, 0.0001706700000000, -0.0004543700000000 ] - [ -0.0009954700000000, -0.0015712000000000, -0.0004179300000000 ] - [ -0.0004540600000000, -0.0000504500000000, 0.0001439000000000 ] - [ 0.0005973500000000, 0.0000098000000000, 0.0001187200000000 ] - [ -0.0118588600000000, -0.0001028100000000, -0.0013816200000000 ] - [ 0.0020827400000000, 0.0000034800000000, 0.0006980600000000 ] - [ 0.0008562000000000, 0.0000949300000000, -0.0012038400000000 ] - [ -0.0005216600000000, 0.0000320100000000, 0.0022166000000000 ] - [ 0.0000582500000000, -0.0000023900000000, -0.0000285600000000 ] - [ -0.0000572800000000, -0.0000681700000000, -0.0000673100000000 ] - [ -0.0013530400000000, 0.0003686700000000, 0.0016260300000000 ] - [ -0.0011797300000000, -0.0008161400000000, -0.0016408200000000 ] - [ -0.0008653900000000, -0.0000349100000000, 0.0004108300000000 ] - [ -0.0008660800000000, 0.0001708600000000, 0.0003925000000000 ] - [ 0.0010137400000000, -0.0000276400000000, -0.0005074800000000 ] - [ 0.0002453400000000, 0.0001243400000000, -0.0003831600000000 ] - [ 0.0062714700000000, 0.0046150000000000, -0.0057229500000000 ] - [ -0.0008752800000000, -0.0002062000000000, -0.0001605000000000 ] - [ 0.0001861500000000, 0.0000621700000000, 0.0000434800000000 ] - [ -0.0005699800000000, -0.0000482500000000, 0.0000264600000000 ] - [ 0.0039910800000000, -0.0062829900000000, 0.0054846400000000 ] - [ -0.0020040200000000, 0.0003464200000000, -0.0005864600000000 ] - [ 0.0686315100000000, -0.0639229300000000, 0.0425590200000000 ] - [ -0.0013096400000000, -0.0009645900000000, -0.0003805700000000 ] - [ 0.0007149800000000, -0.0001653400000000, -0.0005065500000000 ] - [ 0.0001748000000000, -0.0001738100000000, -0.0005627000000000 ] - [ 0.0064602100000000, -0.0005093400000000, -0.0005784700000000 ] - [ -0.0009381000000000, 0.0003244000000000, -0.0005477900000000 ] - [ 0.0017541900000000, 0.0011257100000000, -0.0002811400000000 ] - [ -0.0001378900000000, 0.0007642600000000, -0.0004490500000000 ] - [ -0.0007240700000000, 0.0007430700000000, 0.0002538600000000 ] - [ 0.0001269500000000, 0.0000184100000000, -0.0004565500000000 ] - [ -0.0019668000000000, -0.0010167100000000, 0.0000422800000000 ] - [ -0.0073775800000000, 0.0099411800000000, 0.0056368000000000 ] - [ -0.0177276700000000, 0.0149158800000000, -0.0160778400000000 ] - [ -0.0041526600000000, -0.0015624200000000, 0.0018520900000000 ] - [ 0.0002819200000000, 0.0000177500000000, 0.0005574600000000 ] - [ -0.0007722500000000, 0.0005556700000000, 0.0002280000000000 ] - [ 0.0010941000000000, 0.0004401600000000, 0.0001055400000000 ] - [ -0.0002750600000000, -0.0000200200000000, -0.0003943600000000 ] - [ 0.0019385700000000, -0.0033983600000000, -0.0020110100000000 ] - [ -0.0025756100000000, -0.0000997100000000, 0.0002351700000000 ] - [ 0.0083799600000000, -0.0033653600000000, 0.0044422000000000 ] - [ -0.0030058900000000, -0.0002164700000000, 0.0009922500000000 ] - [ 0.0008132600000000, 0.0002270000000000, 0.0000909200000000 ] - [ -0.0003653500000000, 0.0001119600000000, 0.0004545200000000 ] - [ -0.0010850600000000, 0.0022990200000000, -0.0003680900000000 ] - [ -0.0004303000000000, -0.0012783000000000, 0.0003873800000000 ] - [ -0.0010766500000000, -0.0017027800000000, 0.0001963800000000 ] - [ -0.0004136000000000, 0.0010717800000000, 0.0022190100000000 ] - [ -0.0005375300000000, 0.0016403600000000, 0.0004602500000000 ] - [ -0.0005261500000000, 0.0006755500000000, 0.0004173600000000 ] - [ -0.0013021600000000, -0.0012155500000000, -0.0001184400000000 ] - [ -0.0009093500000000, 0.0000642300000000, 0.0021785600000000 ] - [ 0.0005865800000000, -0.0000268100000000, -0.0004384100000000 ] - [ -0.0004141300000000, -0.0001932100000000, -0.0008181000000000 ] - [ 0.0003147300000000, -0.0000158400000000, -0.0002736600000000 ] - [ 0.0001197700000000, 0.0002068900000000, -0.0000017000000000 ] - [ -0.0014082100000000, -0.0000906300000000, 0.0008370900000000 ] - [ -0.0000625700000000, -0.0002590400000000, -0.0001411700000000 ] - [ -0.0007545300000000, 0.0000163500000000, 0.0003772100000000 ] - [ -0.0005509600000000, 0.0001937300000000, 0.0005264400000000 ] - [ 0.0010418700000000, 0.0000691600000000, -0.0005152200000000 ] - [ 0.0006204200000000, 0.0000094400000000, -0.0004307600000000 ] - [ 0.0032711600000000, -0.0000082800000000, -0.0004130100000000 ] - [ 0.0002867200000000, 0.0000146100000000, -0.0006755500000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004138200000000, 0.0037515600000000, -0.0007836800000000 ] - [ 0.0004161300000000, 0.0054462400000000, -0.0002780900000000 ] - [ 0.0007099800000000, -0.0017903700000000, -0.0001206100000000 ] - [ -0.0000104700000000, -0.0019791900000000, -0.0002714900000000 ] - [ 0.0023058500000000, -0.0001599400000000, -0.0009940400000000 ] - [ -0.0024865700000000, -0.0005901800000000, -0.0012848800000000 ] - [ -0.0011564600000000, -0.0014544100000000, -0.0004395300000000 ] - [ 0.0018536700000000, -0.0020088100000000, 0.0003147400000000 ] - [ -0.0003467400000000, -0.0007631800000000, 0.0011553400000000 ] - [ -0.0002647400000000, -0.0001872600000000, 0.0003290000000000 ] - [ 0.0000232200000000, -0.0021582600000000, 0.0002618300000000 ] - [ -0.0003922300000000, -0.0007062100000000, -0.0000287900000000 ] - [ -0.0005334800000000, -0.0015032200000000, 0.0000983500000000 ] - [ -0.0003300700000000, -0.0008193600000000, 0.0001932700000000 ] - [ 0.0000541400000000, 0.0043147900000000, 0.0010724600000000 ] - [ -0.0002789100000000, 0.0017213500000000, 0.0000966000000000 ] - [ -0.0486167500000000, 0.1737902000000000, -0.0897241900000000 ] - [ -0.0011373700000000, 0.0033891500000000, -0.0009399900000000 ] - [ -0.0004821800000000, -0.0082564100000000, 0.0003682700000000 ] - [ 0.0006308800000000, -0.0033450100000000, 0.0012693100000000 ] - [ 0.0035078900000000, -0.0036024900000000, -0.0004527000000000 ] - [ -0.0018373000000000, -0.0032159900000000, 0.0021089500000000 ] - [ -0.0124931100000000, 0.0043815500000000, -0.0028286600000000 ] - [ 0.0036526400000000, 0.0039940400000000, -0.0144222700000000 ] - [ 0.0002954300000000, -0.0173227000000000, 0.0011169200000000 ] - [ 0.0009927500000000, -0.0021564800000000, -0.0001692200000000 ] - [ 0.0050527700000000, 0.0930282700000000, 0.0122518400000000 ] - [ 0.0017740200000000, 0.0021894400000000, 0.0009967800000000 ] - [ 0.0042624300000000, 0.0054229300000000, 0.0064555800000000 ] - [ -0.0092602500000000, 0.0057108200000000, 0.0036652200000000 ] - [ -0.0012393100000000, -0.0052220600000000, -0.0003459100000000 ] - [ -0.0001958300000000, -0.0053481800000000, -0.0004873600000000 ] - [ 0.0001443600000000, -0.0003068100000000, -0.0030153000000000 ] - [ -0.0000197800000000, -0.0001209800000000, -0.0004083900000000 ] - [ -0.0010968400000000, 0.0021999600000000, 0.0106546600000000 ] - [ 0.0003397900000000, 0.0001128600000000, 0.0014333800000000 ] - [ 0.0011614300000000, 0.0003855900000000, -0.0001745200000000 ] - [ -0.0012148300000000, 0.0003574000000000, -0.0007468400000000 ] - [ -0.0004850600000000, -0.0003984400000000, 0.0003293500000000 ] - [ 0.0004260000000000, -0.0003768400000000, 0.0001964400000000 ] - [ -0.0015220000000000, -0.0011319800000000, 0.0008321200000000 ] - [ 0.0000399200000000, -0.0010166700000000, 0.0008498700000000 ] - [ -0.0006196800000000, 0.0011209900000000, 0.0001524800000000 ] - [ -0.0010422500000000, 0.0009422800000000, 0.0002678700000000 ] - [ 0.0007015100000000, 0.0019862900000000, 0.0015760300000000 ] - [ 0.0005099000000000, 0.0003670400000000, -0.0003610700000000 ] - [ 0.0006232000000000, 0.0072368800000000, -0.0106895700000000 ] - [ 0.0008554300000000, -0.0003640500000000, -0.0006643600000000 ] - [ -0.0009089500000000, 0.0024940700000000, 0.0026635600000000 ] - [ 0.0002204700000000, 0.0004578900000000, 0.0001945100000000 ] - [ 0.0035031900000000, 0.0077630500000000, -0.0099451200000000 ] - [ -0.0014654400000000, -0.0004063600000000, -0.0001986300000000 ] - [ 0.0660816000000000, -0.3477423600000000, 0.1085803000000000 ] - [ 0.0008970700000000, -0.0044852900000000, 0.0004082100000000 ] - [ 0.0000837900000000, 0.0047544900000000, -0.0014511300000000 ] - [ 0.0000980000000000, 0.0021465900000000, -0.0009715600000000 ] - [ -0.0005633200000000, 0.0443239000000000, -0.0034029600000000 ] - [ 0.0002482000000000, -0.0002406300000000, -0.0003923900000000 ] - [ 0.0010549400000000, 0.0073161200000000, 0.0006433600000000 ] - [ 0.0006962800000000, 0.0026069000000000, -0.0001966600000000 ] - [ -0.0018297700000000, 0.0012304500000000, 0.0000550000000000 ] - [ 0.0034339100000000, 0.0031060300000000, -0.0023525600000000 ] - [ 0.0029112300000000, -0.0010551900000000, -0.0001713900000000 ] - [ -0.0148003200000000, 0.0070858700000000, 0.0099295900000000 ] - [ -0.0168088600000000, 0.0013313800000000, -0.0118398600000000 ] - [ 0.0024292700000000, -0.0017469100000000, 0.0001016600000000 ] - [ 0.0004284100000000, 0.0022171800000000, 0.0007048900000000 ] - [ -0.0006254100000000, 0.0018115900000000, 0.0004121700000000 ] - [ -0.0027973600000000, 0.0032205400000000, -0.0031787200000000 ] - [ 0.0012988900000000, 0.0008077700000000, -0.0004613200000000 ] - [ 0.0113456700000000, 0.0036421900000000, 0.0097655100000000 ] - [ -0.0027592900000000, -0.0011271100000000, 0.0014504900000000 ] - [ 0.0033260500000000, 0.0028673800000000, -0.0182696200000000 ] - [ -0.0004752200000000, -0.0013757400000000, 0.0002281000000000 ] - [ -0.0000308200000000, 0.0024526500000000, 0.0006087500000000 ] - [ 0.0002054200000000, 0.0013873800000000, 0.0001097700000000 ] - [ -0.0016365700000000, 0.0012271700000000, -0.0003247400000000 ] - [ 0.0011373400000000, 0.0010526100000000, -0.0001225100000000 ] - [ 0.0023604800000000, 0.0012409000000000, 0.0013789500000000 ] - [ -0.0011865000000000, 0.0010692100000000, 0.0027035100000000 ] - [ -0.0015736800000000, 0.0041364700000000, -0.0002644500000000 ] - [ -0.0006103000000000, 0.0039483900000000, -0.0005393500000000 ] - [ 0.0012817500000000, -0.0056691800000000, 0.0013235400000000 ] - [ 0.0000218100000000, -0.0057918300000000, 0.0028298100000000 ] - [ -0.0007853500000000, -0.0011165500000000, -0.0010710700000000 ] - [ 0.0007921900000000, -0.0007318400000000, 0.0004643100000000 ] - [ 0.0004796900000000, 0.0011084800000000, -0.0002944400000000 ] - [ -0.0000303700000000, 0.0007217300000000, -0.0003391500000000 ] - [ -0.0016013000000000, -0.0006084400000000, 0.0008027800000000 ] - [ 0.0004973200000000, -0.0011467800000000, -0.0003366500000000 ] - [ -0.0003218400000000, 0.0006464600000000, 0.0002608900000000 ] - [ -0.0009196100000000, 0.0010918000000000, 0.0003542900000000 ] - [ 0.0006271600000000, 0.0002743900000000, 0.0015152800000000 ] - [ 0.0008284000000000, 0.0003438500000000, -0.0001306000000000 ] - [ 0.0017987800000000, -0.0018438500000000, -0.0083056500000000 ] - [ 0.0007856400000000, -0.0003409700000000, -0.0013439100000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0011230300000000, -0.0042525700000000, 0.0005905100000000 ] - [ 0.0003192100000000, -0.0059541200000000, 0.0000767100000000 ] - [ 0.0000311700000000, 0.0013134600000000, -0.0000849400000000 ] - [ 0.0007446000000000, 0.0015018900000000, 0.0000644300000000 ] - [ -0.0015644200000000, 0.0006476000000000, 0.0007714200000000 ] - [ 0.0032174300000000, 0.0010805100000000, 0.0010546200000000 ] - [ 0.0019019400000000, 0.0019332500000000, 0.0002159000000000 ] - [ -0.0011237400000000, 0.0024887300000000, -0.0005413800000000 ] - [ -0.0003934200000000, 0.0003029100000000, -0.0009356200000000 ] - [ -0.0004737300000000, -0.0002842500000000, -0.0001035500000000 ] - [ -0.0007620800000000, 0.0016854700000000, -0.0000371600000000 ] - [ -0.0003464000000000, 0.0002282900000000, 0.0002551300000000 ] - [ -0.0002049300000000, 0.0019830500000000, 0.0001087900000000 ] - [ -0.0004082100000000, 0.0013007500000000, 0.0000130700000000 ] - [ -0.0007960100000000, -0.0038571200000000, -0.0008746400000000 ] - [ -0.0004587400000000, -0.0012500600000000, 0.0001096200000000 ] - [ 0.0452078600000000, -0.1658341000000000, 0.0852508700000000 ] - [ 0.0013919000000000, -0.0033926300000000, 0.0029013700000000 ] - [ 0.0007286700000000, 0.0082680500000000, 0.0015879900000000 ] - [ -0.0003966500000000, 0.0033494500000000, 0.0006787400000000 ] - [ -0.0037241800000000, 0.0036308300000000, -0.0014896600000000 ] - [ 0.0015913100000000, 0.0032404400000000, -0.0040318100000000 ] - [ 0.0122916200000000, -0.0044070100000000, 0.0008739600000000 ] - [ -0.0038914700000000, -0.0040367000000000, 0.0125256100000000 ] - [ 0.0011814900000000, 0.0173195500000000, -0.0004509300000000 ] - [ 0.0004801200000000, 0.0021736900000000, 0.0008258000000000 ] - [ -0.0038153300000000, -0.0998289300000000, -0.0125074900000000 ] - [ -0.0003077900000000, -0.0022093800000000, -0.0003437600000000 ] - [ -0.0057799300000000, -0.0054381700000000, -0.0071617300000000 ] - [ 0.0078457300000000, -0.0057015200000000, -0.0043508700000000 ] - [ -0.0002323000000000, 0.0052253200000000, -0.0003077000000000 ] - [ -0.0012859700000000, 0.0053554600000000, -0.0001671400000000 ] - [ -0.0000910200000000, 0.0003085400000000, 0.0032032900000000 ] - [ 0.0000725000000000, 0.0001217800000000, 0.0006156400000000 ] - [ 0.0011654600000000, -0.0022282900000000, -0.0105163200000000 ] - [ -0.0002873000000000, -0.0001140000000000, -0.0012258200000000 ] - [ -0.0012238300000000, -0.0003876400000000, -0.0000282100000000 ] - [ 0.0011689700000000, -0.0003583400000000, 0.0005484100000000 ] - [ 0.0004370200000000, 0.0003988200000000, -0.0005427400000000 ] - [ -0.0004857000000000, 0.0003772200000000, -0.0004089800000000 ] - [ -0.0001723100000000, 0.0011275100000000, 0.0000550800000000 ] - [ -0.0017482700000000, 0.0010112100000000, 0.0000361400000000 ] - [ -0.0010831300000000, -0.0011227400000000, 0.0007443400000000 ] - [ -0.0006561900000000, -0.0009432700000000, 0.0006270600000000 ] - [ 0.0005976800000000, -0.0019814300000000, -0.0025009400000000 ] - [ 0.0007842700000000, -0.0003691000000000, -0.0005850700000000 ] - [ 0.0007301600000000, -0.0073379000000000, 0.0099695400000000 ] - [ 0.0004407800000000, 0.0003684900000000, -0.0002834500000000 ] - [ 0.0004228500000000, -0.0024854800000000, -0.0024136300000000 ] - [ -0.0006904600000000, -0.0004613800000000, 0.0000271100000000 ] - [ -0.0041132100000000, -0.0078362800000000, 0.0103563600000000 ] - [ 0.0009943200000000, 0.0004122100000000, 0.0004185200000000 ] - [ -0.0611788600000000, 0.3452551500000000, -0.1023949900000000 ] - [ 0.0001319100000000, 0.0033241400000000, -0.0014309100000000 ] - [ 0.0009450600000000, -0.0059343300000000, 0.0004288200000000 ] - [ 0.0009336900000000, -0.0033283000000000, -0.0000470800000000 ] - [ 0.0015794800000000, -0.0424863600000000, 0.0023486400000000 ] - [ 0.0007803200000000, 0.0014052400000000, -0.0006366500000000 ] - [ -0.0000278700000000, -0.0060937400000000, -0.0016784100000000 ] - [ 0.0003335000000000, -0.0014326600000000, -0.0008302000000000 ] - [ 0.0013420800000000, -0.0012399600000000, -0.0004539000000000 ] - [ -0.0038785600000000, -0.0031010500000000, 0.0019388300000000 ] - [ -0.0034001900000000, 0.0010656300000000, -0.0002228900000000 ] - [ 0.0145625700000000, -0.0071429700000000, -0.0104251100000000 ] - [ 0.0163699600000000, -0.0014350700000000, 0.0124259600000000 ] - [ -0.0029334100000000, 0.0017377400000000, 0.0004626500000000 ] - [ -0.0009165400000000, -0.0022200400000000, -0.0001525200000000 ] - [ 0.0001478200000000, -0.0018141100000000, 0.0001461200000000 ] - [ 0.0032486500000000, -0.0032199800000000, 0.0025824900000000 ] - [ -0.0008139500000000, -0.0008159600000000, -0.0001012800000000 ] - [ -0.0109731400000000, -0.0036531500000000, -0.0104838000000000 ] - [ 0.0032593400000000, 0.0011359300000000, -0.0020217800000000 ] - [ -0.0028867400000000, -0.0029929900000000, 0.0186846600000000 ] - [ 0.0009556500000000, 0.0013779400000000, 0.0001671200000000 ] - [ 0.0005137500000000, -0.0024561300000000, -0.0002190000000000 ] - [ 0.0002774100000000, -0.0013892900000000, 0.0002855700000000 ] - [ 0.0006055800000000, -0.0024306500000000, 0.0013520500000000 ] - [ -0.0021769700000000, -0.0022574900000000, 0.0011414400000000 ] - [ -0.0033994100000000, -0.0024165900000000, -0.0003548300000000 ] - [ 0.0001606200000000, -0.0022403700000000, -0.0016846200000000 ] - [ 0.0005391600000000, -0.0029722300000000, 0.0012862400000000 ] - [ -0.0004173900000000, -0.0027840600000000, 0.0015568600000000 ] - [ -0.0023220700000000, 0.0068751700000000, -0.0003082200000000 ] - [ -0.0010634400000000, 0.0070016200000000, -0.0018144500000000 ] - [ 0.0012651500000000, 0.0011179100000000, 0.0008532400000000 ] - [ -0.0003255500000000, 0.0007320400000000, -0.0006918900000000 ] - [ -0.0000108600000000, -0.0011107400000000, 0.0000770100000000 ] - [ 0.0005061300000000, -0.0007232800000000, 0.0001214200000000 ] - [ 0.0003130700000000, 0.0006081800000000, 0.0001406900000000 ] - [ -0.0017991400000000, 0.0011456500000000, 0.0012839700000000 ] - [ -0.0009780400000000, -0.0006488800000000, 0.0006896000000000 ] - [ -0.0003721500000000, -0.0010952600000000, 0.0005938600000000 ] - [ 0.0010716000000000, -0.0002815500000000, -0.0023932900000000 ] - [ 0.0008725000000000, -0.0003483500000000, -0.0007611000000000 ] - [ -0.0001086600000000, 0.0018582700000000, 0.0074719800000000 ] - [ 0.0009146100000000, 0.0003428400000000, 0.0004552300000000 ]- atom: 53 displacement: [ -0.0001900811396426, 0.0000000000000000, 0.0099981932948084 ] forces: - [ 0.0034643000000000, -0.0009159800000000, 0.0008803400000000 ] - [ -0.0011939300000000, -0.0007722400000000, 0.0022635000000000 ] - [ 0.0004336900000000, 0.0000203500000000, 0.0000147900000000 ] - [ 0.0003072500000000, 0.0000096500000000, -0.0000035200000000 ] - [ 0.0005717800000000, 0.0000876100000000, 0.0006256300000000 ] - [ -0.0000953300000000, -0.0005857600000000, 0.0003391300000000 ] - [ 0.0012242900000000, 0.0010360400000000, 0.0004007500000000 ] - [ -0.0004883200000000, 0.0010456500000000, 0.0005503000000000 ] - [ -0.0006927600000000, 0.0008373400000000, -0.0014596200000000 ] - [ -0.0003396200000000, -0.0002595300000000, -0.0001389100000000 ] - [ -0.0003170500000000, 0.0000748700000000, -0.0010555200000000 ] - [ -0.0004313900000000, -0.0002342200000000, -0.0001219700000000 ] - [ -0.0003865600000000, 0.0005837900000000, -0.0000294600000000 ] - [ -0.0003632900000000, 0.0004552300000000, 0.0000064500000000 ] - [ -0.0006505000000000, -0.0013673600000000, -0.0030362800000000 ] - [ -0.0003531700000000, 0.0000401600000000, -0.0002823900000000 ] - [ 0.0317223000000000, -0.0865716200000000, 0.0895102400000000 ] - [ 0.0007714700000000, -0.0007221700000000, 0.0019321700000000 ] - [ 0.0007331300000000, 0.0014758600000000, 0.0019810400000000 ] - [ 0.0001055700000000, 0.0005079200000000, 0.0011082200000000 ] - [ -0.0003155700000000, 0.0014269100000000, -0.0009815000000000 ] - [ 0.0002394100000000, 0.0019265500000000, 0.0000567400000000 ] - [ -0.0034966900000000, -0.0007223300000000, -0.0002559000000000 ] - [ 0.0008058900000000, -0.0023840500000000, -0.0001001300000000 ] - [ 0.0009180900000000, 0.0012079100000000, 0.0010688700000000 ] - [ 0.0005724800000000, 0.0006100500000000, 0.0008020400000000 ] - [ 0.0008723800000000, 0.0141656900000000, 0.0166939200000000 ] - [ 0.0007865100000000, -0.0004004600000000, 0.0017343300000000 ] - [ -0.0040002700000000, -0.0004277900000000, -0.0046747200000000 ] - [ 0.0098433200000000, 0.0000031500000000, -0.0044792900000000 ] - [ -0.0005441500000000, -0.0000140500000000, -0.0005333900000000 ] - [ -0.0009355900000000, 0.0004876500000000, -0.0006147100000000 ] - [ 0.0001889000000000, -0.0001240500000000, -0.0001153600000000 ] - [ -0.0000027200000000, 0.0000001300000000, 0.0000874800000000 ] - [ 0.0035367200000000, 0.0000128000000000, -0.0086058400000000 ] - [ 0.0000249100000000, -0.0000311500000000, -0.0006641800000000 ] - [ -0.0002294200000000, -0.0000618000000000, -0.0040222200000000 ] - [ 0.0011634400000000, -0.0001145700000000, -0.0039499900000000 ] - [ 0.0003325300000000, 0.0001423000000000, -0.0009289200000000 ] - [ -0.0003800400000000, 0.0001463700000000, -0.0006960300000000 ] - [ -0.0017760800000000, 0.0009295800000000, 0.0031338000000000 ] - [ -0.0005459700000000, 0.0009178000000000, 0.0035411900000000 ] - [ -0.0010755700000000, -0.0004362900000000, 0.0009579500000000 ] - [ -0.0007245200000000, -0.0003230400000000, 0.0007728800000000 ] - [ 0.0005124500000000, -0.0000526200000000, -0.0004488600000000 ] - [ 0.0006533900000000, -0.0000663100000000, -0.0005434600000000 ] - [ 0.0000671600000000, -0.0088876600000000, 0.0063576500000000 ] - [ 0.0003750000000000, 0.0000363100000000, -0.0005213700000000 ] - [ -0.0002729100000000, -0.0001236700000000, 0.0001081900000000 ] - [ -0.0001968600000000, -0.0000554000000000, 0.0000435100000000 ] - [ -0.0036821500000000, -0.0076300700000000, 0.0050079400000000 ] - [ 0.0001833600000000, -0.0001372800000000, -0.0001501700000000 ] - [ -0.0414825100000000, 0.1017851800000000, -0.1220185300000000 ] - [ 0.0003478900000000, 0.0003225700000000, -0.0012021100000000 ] - [ 0.0005143800000000, -0.0015190100000000, -0.0006010700000000 ] - [ 0.0005618900000000, -0.0010419200000000, -0.0005520000000000 ] - [ 0.0006677100000000, 0.0034153500000000, -0.0057262800000000 ] - [ 0.0005225800000000, 0.0004610500000000, -0.0008639800000000 ] - [ 0.0002944600000000, -0.0005591900000000, -0.0023938400000000 ] - [ 0.0004359500000000, 0.0002753700000000, -0.0008337000000000 ] - [ -0.0000403200000000, -0.0004313800000000, -0.0003891400000000 ] - [ 0.0001075100000000, -0.0003192400000000, -0.0007203400000000 ] - [ -0.0000820700000000, 0.0002009200000000, -0.0015902400000000 ] - [ 0.0003465800000000, 0.0019407700000000, -0.0035982500000000 ] - [ 0.0083173700000000, -0.0058791700000000, -0.0000763900000000 ] - [ -0.0019074400000000, 0.0002002900000000, -0.0010060000000000 ] - [ -0.0006247900000000, -0.0002427700000000, -0.0001566400000000 ] - [ -0.0002189900000000, -0.0001759100000000, 0.0000939800000000 ] - [ 0.0001414800000000, -0.0006868000000000, -0.0008732800000000 ] - [ -0.0000522000000000, -0.0003789100000000, -0.0005933600000000 ] - [ 0.0031353400000000, 0.0048352900000000, -0.0002747800000000 ] - [ 0.0000101300000000, 0.0003476800000000, -0.0007280600000000 ] - [ -0.0042386900000000, -0.0178348700000000, 0.0206337700000000 ] - [ 0.0005879800000000, 0.0001789800000000, 0.0002423200000000 ] - [ 0.0003508000000000, -0.0002837700000000, -0.0001645400000000 ] - [ 0.0003338300000000, -0.0000938000000000, 0.0001475200000000 ] - [ -0.0002066700000000, -0.0014023400000000, 0.0009468000000000 ] - [ -0.0022149100000000, -0.0027843300000000, 0.0006083100000000 ] - [ 0.0003543800000000, 0.0002303500000000, 0.0009550700000000 ] - [ -0.0003868400000000, 0.0000761600000000, 0.0006459300000000 ] - [ -0.0004631100000000, -0.0001673100000000, 0.0006985300000000 ] - [ -0.0004223800000000, -0.0004547700000000, 0.0006198900000000 ] - [ 0.0001005300000000, 0.0013687100000000, 0.0009633400000000 ] - [ -0.0021863000000000, 0.0028902700000000, 0.0010186800000000 ] - [ 0.0015616600000000, 0.0002827600000000, 0.0021229900000000 ] - [ 0.0004802100000000, -0.0000460500000000, 0.0013612500000000 ] - [ 0.0001520000000000, -0.0001700700000000, 0.0003009000000000 ] - [ 0.0004575200000000, -0.0000618000000000, 0.0002860100000000 ] - [ -0.0009207100000000, -0.0000235800000000, 0.0017354700000000 ] - [ -0.0021837200000000, 0.0005048400000000, 0.0034616900000000 ] - [ -0.0009257000000000, -0.0000211300000000, 0.0008543400000000 ] - [ -0.0004666500000000, -0.0002699400000000, 0.0007994200000000 ] - [ 0.0008502500000000, -0.0001096900000000, -0.0001939400000000 ] - [ 0.0008601300000000, -0.0000530400000000, -0.0004079700000000 ] - [ -0.0002674000000000, 0.0008816400000000, 0.0048524100000000 ] - [ 0.0008795500000000, 0.0000464500000000, 0.0000504900000000 ]- atom: 53 displacement: [ 0.0001900811396426, 0.0000000000000000, -0.0099981932948084 ] forces: - [ -0.0027336900000000, 0.0004377700000000, -0.0010732700000000 ] - [ 0.0020128700000000, 0.0002813400000000, -0.0024446900000000 ] - [ 0.0003038100000000, -0.0004986500000000, -0.0002188500000000 ] - [ 0.0004306000000000, -0.0004879000000000, -0.0002005400000000 ] - [ 0.0001644300000000, 0.0003881300000000, -0.0008469300000000 ] - [ 0.0008359100000000, 0.0010617200000000, -0.0005597400000000 ] - [ -0.0004864600000000, -0.0005609500000000, -0.0006235600000000 ] - [ 0.0012253100000000, -0.0005711400000000, -0.0007708400000000 ] - [ -0.0000404600000000, -0.0013189800000000, 0.0016884700000000 ] - [ -0.0004000400000000, -0.0002169300000000, 0.0003629700000000 ] - [ -0.0004191400000000, -0.0005511100000000, 0.0012785700000000 ] - [ -0.0003066500000000, -0.0002417800000000, 0.0003458500000000 ] - [ -0.0003499700000000, -0.0001065400000000, 0.0002351300000000 ] - [ -0.0003749100000000, 0.0000226200000000, 0.0001988900000000 ] - [ -0.0000830900000000, 0.0018552600000000, 0.0032497000000000 ] - [ -0.0003860700000000, 0.0004400000000000, 0.0004864700000000 ] - [ -0.0326187200000000, 0.0898056000000000, -0.0881527700000000 ] - [ -0.0005367600000000, 0.0007249200000000, 0.0000194900000000 ] - [ -0.0004927000000000, -0.0014784300000000, -0.0000312800000000 ] - [ 0.0001329000000000, -0.0005096000000000, 0.0008419900000000 ] - [ 0.0000784700000000, -0.0014244100000000, -0.0009646100000000 ] - [ -0.0004815700000000, -0.0019391300000000, -0.0020159000000000 ] - [ 0.0032437000000000, 0.0007213600000000, -0.0016922400000000 ] - [ -0.0010416700000000, 0.0023997900000000, -0.0018863900000000 ] - [ 0.0005586600000000, -0.0011819900000000, -0.0004275400000000 ] - [ 0.0009010000000000, -0.0006105000000000, -0.0001557200000000 ] - [ 0.0006366500000000, -0.0138129300000000, -0.0158213400000000 ] - [ 0.0006892700000000, 0.0004017700000000, -0.0010848800000000 ] - [ 0.0025264200000000, 0.0004244300000000, 0.0040073100000000 ] - [ -0.0113799500000000, 0.0000058600000000, 0.0038349200000000 ] - [ -0.0009309400000000, 0.0000107000000000, -0.0001113100000000 ] - [ -0.0005391300000000, -0.0004925700000000, -0.0000322500000000 ] - [ -0.0001352100000000, 0.0001239600000000, 0.0003318700000000 ] - [ 0.0000551300000000, -0.0000002200000000, 0.0001230000000000 ] - [ -0.0034612600000000, -0.0000259200000000, 0.0088155900000000 ] - [ 0.0000274300000000, 0.0000315300000000, 0.0008757700000000 ] - [ 0.0001820800000000, 0.0000616600000000, 0.0038133700000000 ] - [ -0.0012323000000000, 0.0001135300000000, 0.0037470600000000 ] - [ -0.0003840800000000, -0.0001421600000000, 0.0007211800000000 ] - [ 0.0003251200000000, -0.0001461300000000, 0.0004881700000000 ] - [ 0.0000720500000000, -0.0009263700000000, -0.0022413700000000 ] - [ -0.0011472500000000, -0.0009151800000000, -0.0026557500000000 ] - [ -0.0006245200000000, 0.0004371500000000, -0.0000659700000000 ] - [ -0.0009748300000000, 0.0003242000000000, 0.0001182500000000 ] - [ 0.0007864000000000, 0.0000531200000000, -0.0005007600000000 ] - [ 0.0006451800000000, 0.0000679000000000, -0.0004041200000000 ] - [ 0.0012613800000000, 0.0087906800000000, -0.0072181400000000 ] - [ 0.0009271900000000, -0.0000349800000000, -0.0004283400000000 ] - [ -0.0002034300000000, 0.0001224400000000, 0.0001090000000000 ] - [ -0.0002769500000000, 0.0000560800000000, 0.0001767900000000 ] - [ 0.0031453700000000, 0.0075699600000000, -0.0047619600000000 ] - [ -0.0006608700000000, 0.0001377700000000, 0.0003667600000000 ] - [ 0.0435546100000000, -0.1066660600000000, 0.1214200600000000 ] - [ 0.0006842600000000, -0.0015011500000000, 0.0001832500000000 ] - [ 0.0005144700000000, 0.0003435500000000, -0.0004183900000000 ] - [ 0.0004690200000000, -0.0001329300000000, -0.0004664000000000 ] - [ 0.0003634400000000, -0.0022959400000000, 0.0047357000000000 ] - [ 0.0005086000000000, 0.0007147200000000, -0.0001601400000000 ] - [ 0.0007368400000000, 0.0017416200000000, 0.0013628400000000 ] - [ 0.0005935200000000, 0.0009012000000000, -0.0001916000000000 ] - [ -0.0004413400000000, 0.0004310700000000, -0.0000079800000000 ] - [ -0.0005937000000000, 0.0003184300000000, 0.0003295200000000 ] - [ -0.0003955700000000, -0.0001991200000000, 0.0011958700000000 ] - [ -0.0008421200000000, -0.0019307400000000, 0.0032267400000000 ] - [ -0.0088234900000000, 0.0058955400000000, 0.0007185800000000 ] - [ 0.0014346300000000, -0.0002037900000000, 0.0015735900000000 ] - [ 0.0001449400000000, 0.0002437100000000, 0.0007130100000000 ] - [ -0.0002596000000000, 0.0001780800000000, 0.0004662200000000 ] - [ 0.0003362600000000, 0.0006871000000000, 0.0003209500000000 ] - [ 0.0005346200000000, 0.0003807200000000, 0.0000398200000000 ] - [ -0.0026631700000000, -0.0048830100000000, -0.0002742500000000 ] - [ 0.0004656500000000, -0.0003500700000000, 0.0001769800000000 ] - [ 0.0047860900000000, 0.0181684500000000, -0.0206152700000000 ] - [ -0.0001023200000000, -0.0001794000000000, 0.0001544000000000 ] - [ 0.0001293400000000, 0.0002850800000000, 0.0005591600000000 ] - [ 0.0001496400000000, 0.0000948200000000, 0.0002477900000000 ] - [ -0.0008220000000000, 0.0002219400000000, 0.0000815100000000 ] - [ 0.0011998000000000, 0.0016288700000000, 0.0004185900000000 ] - [ -0.0013823200000000, -0.0014036400000000, 0.0000686200000000 ] - [ -0.0006419500000000, -0.0012510700000000, 0.0003866200000000 ] - [ -0.0005659500000000, 0.0013426100000000, 0.0003228700000000 ] - [ -0.0006079700000000, 0.0016368600000000, 0.0003998400000000 ] - [ -0.0011283400000000, -0.0001941200000000, 0.0000591400000000 ] - [ 0.0011676000000000, -0.0017322700000000, 0.0000060500000000 ] - [ -0.0010929900000000, -0.0002831700000000, -0.0023411400000000 ] - [ 0.0000009100000000, 0.0000451200000000, -0.0015796200000000 ] - [ 0.0003220000000000, 0.0001701800000000, -0.0005183000000000 ] - [ 0.0000189600000000, 0.0000624000000000, -0.0005045300000000 ] - [ -0.0003827200000000, 0.0000218800000000, -0.0007845100000000 ] - [ 0.0008967400000000, -0.0005073500000000, -0.0025244400000000 ] - [ -0.0003741400000000, 0.0000202600000000, 0.0000957000000000 ] - [ -0.0008303000000000, 0.0002691400000000, 0.0001492600000000 ] - [ 0.0008496700000000, 0.0001106300000000, -0.0007017900000000 ] - [ 0.0008412900000000, 0.0000526500000000, -0.0004841600000000 ] - [ 0.0019614300000000, -0.0008817600000000, -0.0057455800000000 ] - [ 0.0008209600000000, -0.0000478000000000, -0.0009400400000000 ]- atom: 61 displacement: [ 0.0099998165048569, 0.0000000000000000, -0.0000605794452839 ] forces: - [ 0.0011376500000000, -0.0001197100000000, -0.0001053600000000 ] - [ -0.0002965300000000, -0.0002945900000000, -0.0000724700000000 ] - [ 0.0047507600000000, -0.0005953100000000, -0.0008941700000000 ] - [ -0.0018387200000000, -0.0002377600000000, -0.0000513300000000 ] - [ 0.0047507600000000, 0.0005953100000000, -0.0008941700000000 ] - [ -0.0018387200000000, 0.0002377600000000, -0.0000513300000000 ] - [ 0.0011376500000000, 0.0001197100000000, -0.0001053600000000 ] - [ -0.0002965300000000, 0.0002945900000000, -0.0000724700000000 ] - [ -0.0014288000000000, 0.0015018800000000, 0.0013262000000000 ] - [ 0.0006469800000000, -0.0010182800000000, 0.0000128500000000 ] - [ -0.0005884100000000, -0.0004338900000000, 0.0001849000000000 ] - [ -0.0001447800000000, -0.0002453900000000, 0.0000212300000000 ] - [ -0.0014288000000000, -0.0015018800000000, 0.0013262000000000 ] - [ 0.0006469800000000, 0.0010182800000000, 0.0000128500000000 ] - [ -0.0005884100000000, 0.0004338900000000, 0.0001849000000000 ] - [ -0.0001447800000000, 0.0002453900000000, 0.0000212300000000 ] - [ -0.0006793000000000, 0.0042311100000000, 0.0022277200000000 ] - [ -0.0023128900000000, -0.0085310500000000, -0.0067920300000000 ] - [ -0.0006793000000000, -0.0042311100000000, 0.0022277200000000 ] - [ -0.0023128900000000, 0.0085310500000000, -0.0067920300000000 ] - [ 0.0675425900000000, 0.0000000000000000, -0.0671927700000000 ] - [ -0.0112125300000000, 0.0000000000000000, 0.0004139500000000 ] - [ 0.0006851200000000, 0.0000000000000000, -0.0018985900000000 ] - [ -0.0012441000000000, 0.0000000000000000, -0.0007105500000000 ] - [ -0.0168110900000000, 0.0000000000000000, -0.0085907900000000 ] - [ 0.0936880400000000, 0.0000000000000000, -0.0149659700000000 ] - [ 0.0002145600000000, 0.0000000000000000, 0.0004200600000000 ] - [ 0.0012318800000000, 0.0000000000000000, 0.0000676100000000 ] - [ 0.0027315200000000, 0.0037577100000000, 0.0000388000000000 ] - [ -0.0035367800000000, -0.0000845500000000, -0.0008967700000000 ] - [ 0.0027315200000000, -0.0037577100000000, 0.0000388000000000 ] - [ -0.0035367800000000, 0.0000845500000000, -0.0008967700000000 ] - [ -0.0046937700000000, 0.0000000000000000, -0.0021329500000000 ] - [ -0.0073613300000000, 0.0000000000000000, 0.0033098700000000 ] - [ -0.0001716200000000, 0.0000000000000000, -0.0000121500000000 ] - [ 0.0001813800000000, 0.0000000000000000, 0.0007891000000000 ] - [ 0.0010964700000000, 0.0000312500000000, 0.0006603000000000 ] - [ -0.0012983000000000, -0.0000314700000000, 0.0003550600000000 ] - [ 0.0010964700000000, -0.0000312500000000, 0.0006603000000000 ] - [ -0.0012983000000000, 0.0000314700000000, 0.0003550600000000 ] - [ -0.0014083400000000, -0.0001014100000000, 0.0001098400000000 ] - [ -0.0002263300000000, 0.0001239900000000, 0.0000236600000000 ] - [ -0.0014083400000000, 0.0001014100000000, 0.0001098400000000 ] - [ -0.0002263300000000, -0.0001239900000000, 0.0000236600000000 ] - [ 0.0037098100000000, 0.0000000000000000, -0.0006000500000000 ] - [ 0.0056192000000000, 0.0000000000000000, -0.0087639800000000 ] - [ 0.0008560700000000, 0.0000000000000000, -0.0003441100000000 ] - [ 0.0004823000000000, 0.0000000000000000, -0.0009211900000000 ] - [ 0.0066155700000000, 0.0000000000000000, 0.0067015100000000 ] - [ 0.0020106600000000, 0.0000000000000000, -0.0015796600000000 ] - [ -0.0003103700000000, 0.0000000000000000, 0.0003590700000000 ] - [ -0.0001365400000000, 0.0000000000000000, -0.0005001700000000 ] - [ 0.0009985600000000, -0.0021742800000000, -0.0003013900000000 ] - [ 0.0001463100000000, 0.0030685800000000, -0.0001668600000000 ] - [ 0.0022385900000000, 0.0025756300000000, -0.0003136900000000 ] - [ 0.0076976000000000, -0.0152051000000000, 0.0002607500000000 ] - [ 0.0022385900000000, -0.0025756300000000, -0.0003136900000000 ] - [ 0.0076976000000000, 0.0152051000000000, 0.0002607500000000 ] - [ 0.0009985600000000, 0.0021742800000000, -0.0003013900000000 ] - [ 0.0001463100000000, -0.0030685800000000, -0.0001668600000000 ] - [ -0.1969405400000000, 0.0000000000000000, 0.1227444600000000 ] - [ 0.0055342900000000, 0.0000000000000000, -0.0016884200000000 ] - [ -0.0016218200000000, 0.0000000000000000, 0.0005574200000000 ] - [ 0.0007036800000000, 0.0000000000000000, -0.0005595400000000 ] - [ -0.0008440600000000, -0.0024028200000000, -0.0001242500000000 ] - [ 0.0025264400000000, 0.0010653600000000, 0.0020521400000000 ] - [ -0.0008440600000000, 0.0024028200000000, -0.0001242500000000 ] - [ 0.0025264400000000, -0.0010653600000000, 0.0020521400000000 ] - [ 0.0289008800000000, 0.0000000000000000, -0.0185498500000000 ] - [ 0.0114481000000000, 0.0000000000000000, 0.0033870100000000 ] - [ -0.0001938400000000, 0.0000000000000000, -0.0004210700000000 ] - [ 0.0010512700000000, 0.0000000000000000, 0.0004197200000000 ] - [ 0.0018535300000000, -0.0010252300000000, -0.0007790100000000 ] - [ -0.0017157600000000, 0.0008336000000000, 0.0028879300000000 ] - [ 0.0018535300000000, 0.0010252300000000, -0.0007790100000000 ] - [ -0.0017157600000000, -0.0008336000000000, 0.0028879300000000 ] - [ -0.0087001700000000, -0.0037372400000000, -0.0041918100000000 ] - [ 0.0027276800000000, 0.0001173200000000, 0.0009132800000000 ] - [ -0.0010870700000000, -0.0003151200000000, 0.0006115000000000 ] - [ 0.0000941300000000, -0.0005500200000000, 0.0006159400000000 ] - [ -0.0087001700000000, 0.0037372400000000, -0.0041918100000000 ] - [ 0.0027276800000000, -0.0001173200000000, 0.0009132800000000 ] - [ -0.0010870700000000, 0.0003151200000000, 0.0006115000000000 ] - [ 0.0000941300000000, 0.0005500200000000, 0.0006159400000000 ] - [ -0.0004173200000000, -0.0004876600000000, -0.0007735800000000 ] - [ 0.0008043500000000, 0.0001480600000000, 0.0000500600000000 ] - [ -0.0004173200000000, 0.0004876600000000, -0.0007735800000000 ] - [ 0.0008043500000000, -0.0001480600000000, 0.0000500600000000 ] - [ -0.0015223500000000, -0.0003145500000000, 0.0001700400000000 ] - [ 0.0003440100000000, -0.0001591900000000, 0.0001581800000000 ] - [ -0.0015223500000000, 0.0003145500000000, 0.0001700400000000 ] - [ 0.0003440100000000, 0.0001591900000000, 0.0001581800000000 ] - [ 0.0018302700000000, 0.0000000000000000, 0.0014758800000000 ] - [ 0.0031585300000000, 0.0000000000000000, -0.0043881900000000 ] - [ 0.0009146000000000, 0.0000000000000000, -0.0003951100000000 ] - [ 0.0008214000000000, 0.0000000000000000, -0.0008658400000000 ]- atom: 61 displacement: [ -0.0099998165048569, 0.0000000000000000, 0.0000605794452839 ] forces: - [ -0.0004053400000000, -0.0003597600000000, -0.0001094700000000 ] - [ 0.0010355800000000, -0.0001799000000000, -0.0001419700000000 ] - [ -0.0040391300000000, 0.0001083900000000, 0.0006808800000000 ] - [ 0.0025823100000000, -0.0002430800000000, -0.0001663000000000 ] - [ -0.0040391300000000, -0.0001083900000000, 0.0006808800000000 ] - [ 0.0025823100000000, 0.0002430800000000, -0.0001663000000000 ] - [ -0.0004053400000000, 0.0003597600000000, -0.0001094700000000 ] - [ 0.0010355800000000, 0.0001799000000000, -0.0001419700000000 ] - [ 0.0007059700000000, -0.0019738900000000, -0.0011083700000000 ] - [ -0.0014095900000000, 0.0005460700000000, 0.0002031100000000 ] - [ -0.0001446800000000, -0.0000417700000000, 0.0000306000000000 ] - [ -0.0005986100000000, -0.0002297600000000, 0.0001935000000000 ] - [ 0.0007059700000000, 0.0019738900000000, -0.0011083700000000 ] - [ -0.0014095900000000, -0.0005460700000000, 0.0002031100000000 ] - [ -0.0001446800000000, 0.0000417700000000, 0.0000306000000000 ] - [ -0.0005986100000000, 0.0002297600000000, 0.0001935000000000 ] - [ 0.0009518500000000, -0.0042180100000000, -0.0002748300000000 ] - [ 0.0025506500000000, 0.0085723500000000, 0.0087960600000000 ] - [ 0.0009518500000000, 0.0042180100000000, -0.0002748300000000 ] - [ 0.0025506500000000, -0.0085723500000000, 0.0087960600000000 ] - [ -0.0678371000000000, 0.0000000000000000, 0.0632967100000000 ] - [ 0.0110392200000000, 0.0000000000000000, -0.0023648000000000 ] - [ -0.0009234200000000, 0.0000000000000000, -0.0000393500000000 ] - [ 0.0010041500000000, 0.0000000000000000, -0.0012422800000000 ] - [ 0.0182600300000000, 0.0000000000000000, 0.0092268800000000 ] - [ -0.0983719600000000, 0.0000000000000000, 0.0172806000000000 ] - [ 0.0012701700000000, 0.0000000000000000, 0.0002390000000000 ] - [ 0.0002378100000000, 0.0000000000000000, 0.0005936900000000 ] - [ -0.0042259500000000, -0.0038619200000000, -0.0006808400000000 ] - [ 0.0020660600000000, 0.0001033900000000, 0.0002422800000000 ] - [ -0.0042259500000000, 0.0038619200000000, -0.0006808400000000 ] - [ 0.0020660600000000, -0.0001033900000000, 0.0002422800000000 ] - [ 0.0047506600000000, 0.0000000000000000, 0.0023436000000000 ] - [ 0.0074376200000000, 0.0000000000000000, -0.0031369300000000 ] - [ 0.0002286000000000, 0.0000000000000000, 0.0002149900000000 ] - [ -0.0001340100000000, 0.0000000000000000, -0.0005897700000000 ] - [ -0.0011515600000000, -0.0000320000000000, -0.0008878700000000 ] - [ 0.0012454100000000, 0.0000320600000000, -0.0005641900000000 ] - [ -0.0011515600000000, 0.0000320000000000, -0.0008878700000000 ] - [ 0.0012454100000000, -0.0000320600000000, -0.0005641900000000 ] - [ -0.0002926200000000, 0.0001007000000000, 0.0007935700000000 ] - [ -0.0014760700000000, -0.0001256700000000, 0.0008701600000000 ] - [ -0.0002926200000000, -0.0001007000000000, 0.0007935700000000 ] - [ -0.0014760700000000, 0.0001256700000000, 0.0008701600000000 ] - [ -0.0024240400000000, 0.0000000000000000, -0.0003378600000000 ] - [ -0.0043164500000000, 0.0000000000000000, 0.0079977100000000 ] - [ 0.0004381000000000, 0.0000000000000000, -0.0005996800000000 ] - [ 0.0008206700000000, 0.0000000000000000, -0.0000206100000000 ] - [ -0.0070450600000000, 0.0000000000000000, -0.0064198700000000 ] - [ -0.0024717500000000, 0.0000000000000000, 0.0017999700000000 ] - [ -0.0001670800000000, 0.0000000000000000, -0.0001372800000000 ] - [ -0.0003385100000000, 0.0000000000000000, 0.0007263700000000 ] - [ 0.0000213300000000, 0.0010010400000000, -0.0007229700000000 ] - [ 0.0008877000000000, -0.0042684300000000, -0.0008606400000000 ] - [ -0.0012195400000000, -0.0037351800000000, -0.0007092200000000 ] - [ -0.0067328400000000, 0.0142803600000000, -0.0012432800000000 ] - [ -0.0012195400000000, 0.0037351800000000, -0.0007092200000000 ] - [ -0.0067328400000000, -0.0142803600000000, -0.0012432800000000 ] - [ 0.0000213300000000, -0.0010010400000000, -0.0007229700000000 ] - [ 0.0008877000000000, 0.0042684300000000, -0.0008606400000000 ] - [ 0.2027738500000000, 0.0000000000000000, -0.1231350000000000 ] - [ -0.0060365800000000, 0.0000000000000000, 0.0013006200000000 ] - [ 0.0011487500000000, 0.0000000000000000, -0.0009612600000000 ] - [ -0.0011902100000000, 0.0000000000000000, 0.0001616600000000 ] - [ 0.0003396300000000, 0.0024171800000000, 0.0006691600000000 ] - [ -0.0030117100000000, -0.0010757400000000, -0.0015031600000000 ] - [ 0.0003396300000000, -0.0024171800000000, 0.0006691600000000 ] - [ -0.0030117100000000, 0.0010757400000000, -0.0015031600000000 ] - [ -0.0280210600000000, 0.0000000000000000, 0.0176315700000000 ] - [ -0.0111482800000000, 0.0000000000000000, -0.0040501000000000 ] - [ 0.0006673600000000, 0.0000000000000000, -0.0001391700000000 ] - [ -0.0005762900000000, 0.0000000000000000, -0.0009829300000000 ] - [ -0.0013893600000000, 0.0010201800000000, 0.0011763600000000 ] - [ 0.0022251200000000, -0.0008319100000000, -0.0025172700000000 ] - [ -0.0013893600000000, -0.0010201800000000, 0.0011763600000000 ] - [ 0.0022251200000000, 0.0008319100000000, -0.0025172700000000 ] - [ 0.0076211400000000, 0.0027001300000000, 0.0053945900000000 ] - [ -0.0037768100000000, -0.0013128800000000, 0.0000995800000000 ] - [ 0.0000581500000000, -0.0008638500000000, 0.0004071500000000 ] - [ -0.0011254500000000, -0.0006199600000000, 0.0004079200000000 ] - [ 0.0076211400000000, -0.0027001300000000, 0.0053945900000000 ] - [ -0.0037768100000000, 0.0013128800000000, 0.0000995800000000 ] - [ 0.0000581500000000, 0.0008638500000000, 0.0004071500000000 ] - [ -0.0011254500000000, 0.0006199600000000, 0.0004079200000000 ] - [ 0.0008866300000000, 0.0005021300000000, 0.0005677500000000 ] - [ -0.0003281900000000, -0.0001505400000000, -0.0002731000000000 ] - [ 0.0008866300000000, -0.0005021300000000, 0.0005677500000000 ] - [ -0.0003281900000000, 0.0001505400000000, -0.0002731000000000 ] - [ 0.0002256800000000, 0.0003271400000000, 0.0007868900000000 ] - [ -0.0016453600000000, 0.0001570600000000, 0.0007863200000000 ] - [ 0.0002256800000000, -0.0003271400000000, 0.0007868900000000 ] - [ -0.0016453600000000, -0.0001570600000000, 0.0007863200000000 ] - [ -0.0001351400000000, 0.0000000000000000, -0.0023508700000000 ] - [ -0.0014616500000000, 0.0000000000000000, 0.0035231700000000 ] - [ 0.0007819600000000, 0.0000000000000000, -0.0004943800000000 ] - [ 0.0008788100000000, 0.0000000000000000, -0.0000192000000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004429200000000, -0.0013029100000000, 0.0000587700000000 ] - [ 0.0002561000000000, -0.0007374300000000, 0.0000105000000000 ] - [ 0.0002269700000000, 0.0037990900000000, 0.0006080700000000 ] - [ 0.0007735400000000, 0.0003010600000000, -0.0003254000000000 ] - [ 0.0005441000000000, 0.0041197700000000, -0.0006305800000000 ] - [ -0.0000337600000000, 0.0007757900000000, 0.0001104100000000 ] - [ 0.0002937600000000, -0.0008281300000000, -0.0002759400000000 ] - [ 0.0004817000000000, -0.0002609000000000, -0.0002258600000000 ] - [ 0.0003033600000000, 0.0003221800000000, 0.0000248400000000 ] - [ -0.0014723200000000, 0.0004016400000000, -0.0004450100000000 ] - [ -0.0005822800000000, -0.0008058300000000, 0.0001406700000000 ] - [ -0.0001239700000000, -0.0009628200000000, 0.0002582800000000 ] - [ -0.0010380000000000, 0.0008032700000000, 0.0001861900000000 ] - [ 0.0007308600000000, 0.0008812900000000, 0.0006591100000000 ] - [ -0.0001552000000000, -0.0003301200000000, 0.0000749500000000 ] - [ -0.0006143200000000, -0.0004869700000000, -0.0000424100000000 ] - [ 0.0038257100000000, -0.0005108900000000, 0.0017108800000000 ] - [ -0.0022651300000000, -0.0057978000000000, -0.0015444400000000 ] - [ -0.0036008400000000, -0.0005047500000000, 0.0002376900000000 ] - [ 0.0025083700000000, -0.0058104100000000, 0.0035052000000000 ] - [ -0.0003069600000000, 0.0352046700000000, -0.0004098800000000 ] - [ -0.0001253700000000, 0.0015659400000000, -0.0009751700000000 ] - [ -0.0001198400000000, -0.0033903000000000, -0.0009730000000000 ] - [ -0.0001197000000000, -0.0018539600000000, -0.0009743900000000 ] - [ 0.0007389900000000, 0.0041702000000000, 0.0003400200000000 ] - [ 0.0009902700000000, 0.0167335000000000, 0.0002966900000000 ] - [ 0.0007375500000000, -0.0024569600000000, 0.0003233300000000 ] - [ 0.0007375500000000, -0.0039827700000000, 0.0003234400000000 ] - [ -0.0004978400000000, -0.0075500500000000, -0.0021256400000000 ] - [ -0.0011443100000000, 0.0000715900000000, -0.0012426400000000 ] - [ -0.0009805200000000, -0.0075260500000000, 0.0015118900000000 ] - [ -0.0003283200000000, 0.0000791700000000, 0.0005998400000000 ] - [ 0.0000277900000000, -0.0004225300000000, 0.0001035000000000 ] - [ 0.0000151200000000, -0.0002719800000000, 0.0000995500000000 ] - [ 0.0000258700000000, -0.0001513800000000, 0.0001028900000000 ] - [ 0.0000256300000000, -0.0001818100000000, 0.0001024000000000 ] - [ 0.0001599500000000, -0.0000636500000000, -0.0006179900000000 ] - [ -0.0002400900000000, 0.0000098300000000, -0.0000896400000000 ] - [ -0.0002119200000000, -0.0000631400000000, 0.0003983500000000 ] - [ 0.0001870000000000, 0.0000100700000000, -0.0001207100000000 ] - [ -0.0010526500000000, 0.0002747700000000, 0.0004874100000000 ] - [ -0.0007223200000000, 0.0000618800000000, 0.0003812500000000 ] - [ -0.0006485500000000, 0.0002771900000000, 0.0004148100000000 ] - [ -0.0009794400000000, 0.0000617400000000, 0.0005134500000000 ] - [ 0.0006473000000000, -0.0002102200000000, -0.0004718800000000 ] - [ 0.0006558000000000, -0.0027272900000000, -0.0004615400000000 ] - [ 0.0006488600000000, 0.0003220800000000, -0.0004725300000000 ] - [ 0.0006499400000000, 0.0006212700000000, -0.0004723800000000 ] - [ -0.0002402800000000, -0.0017474400000000, 0.0001069700000000 ] - [ -0.0002345500000000, -0.0012219800000000, 0.0001117200000000 ] - [ -0.0002363800000000, 0.0004941700000000, 0.0001113400000000 ] - [ -0.0002371500000000, 0.0005733000000000, 0.0001112900000000 ] - [ -0.0002286900000000, 0.0006482400000000, -0.0009558500000000 ] - [ 0.0004921500000000, 0.0025142600000000, -0.0008299400000000 ] - [ 0.0015301200000000, -0.0016528100000000, -0.0002922600000000 ] - [ -0.0095396200000000, 0.0065661300000000, 0.0012626200000000 ] - [ -0.0004976300000000, -0.0004691800000000, -0.0007325100000000 ] - [ 0.0104429400000000, 0.0076620300000000, -0.0022325000000000 ] - [ 0.0012598100000000, 0.0018216200000000, -0.0000657800000000 ] - [ 0.0005373100000000, 0.0036914200000000, -0.0001944400000000 ] - [ -0.0001848800000000, -0.0590587100000000, -0.0008792600000000 ] - [ -0.0002416200000000, -0.0008267000000000, -0.0002003500000000 ] - [ -0.0002407700000000, 0.0013300600000000, -0.0001985000000000 ] - [ -0.0002417700000000, 0.0007365400000000, -0.0001996600000000 ] - [ -0.0028533700000000, 0.0027850600000000, 0.0006817000000000 ] - [ 0.0017483000000000, 0.0007128100000000, 0.0014099400000000 ] - [ 0.0023873500000000, 0.0028056600000000, -0.0001391200000000 ] - [ -0.0022349200000000, 0.0007141700000000, -0.0008581000000000 ] - [ 0.0002223700000000, -0.0065686800000000, -0.0002761600000000 ] - [ 0.0002461400000000, -0.0022644500000000, -0.0002825900000000 ] - [ 0.0002399800000000, 0.0009869000000000, -0.0002786800000000 ] - [ 0.0002384500000000, 0.0010259700000000, -0.0002796800000000 ] - [ -0.0007795200000000, 0.0000435700000000, 0.0005140700000000 ] - [ 0.0010792800000000, 0.0014610000000000, 0.0007277700000000 ] - [ 0.0012621700000000, 0.0000399500000000, -0.0001230200000000 ] - [ -0.0005925600000000, 0.0014592400000000, -0.0003390600000000 ] - [ -0.0037319600000000, 0.0023639500000000, 0.0183880600000000 ] - [ -0.0007318100000000, -0.0019615000000000, 0.0003299300000000 ] - [ -0.0002861000000000, 0.0018667300000000, 0.0007998400000000 ] - [ -0.0004019300000000, 0.0008015800000000, 0.0006097000000000 ] - [ 0.0026957800000000, 0.0034947700000000, -0.0174991200000000 ] - [ -0.0002975100000000, -0.0007935400000000, 0.0006939600000000 ] - [ -0.0007448900000000, 0.0030418000000000, 0.0002197700000000 ] - [ -0.0006280600000000, 0.0019752800000000, 0.0004134600000000 ] - [ -0.0001624500000000, 0.0008062900000000, 0.0003406300000000 ] - [ 0.0005432500000000, 0.0000268300000000, -0.0000768400000000 ] - [ 0.0006353600000000, 0.0008003600000000, -0.0005562500000000 ] - [ -0.0000698400000000, 0.0000257200000000, -0.0001452900000000 ] - [ -0.0006330100000000, 0.0008076900000000, 0.0009803100000000 ] - [ -0.0005397600000000, -0.0000083000000000, 0.0004067200000000 ] - [ -0.0006658800000000, 0.0008034600000000, -0.0000301100000000 ] - [ -0.0007576600000000, -0.0000093200000000, 0.0005386300000000 ] - [ 0.0008496600000000, -0.0004425100000000, -0.0004445900000000 ] - [ 0.0008531900000000, -0.0002649100000000, -0.0004460100000000 ] - [ 0.0008498200000000, 0.0003816700000000, -0.0004459300000000 ] - [ 0.0008498300000000, 0.0003448600000000, -0.0004441600000000 ]- atom: 61 displacement: [ -0.0001900811396426, 0.0000000000000000, 0.0099981932948084 ] forces: - [ -0.0000198400000000, -0.0000438500000000, -0.0001478500000000 ] - [ 0.0006592500000000, -0.0000640800000000, -0.0001027100000000 ] - [ -0.0010586600000000, -0.0005309400000000, 0.0028511900000000 ] - [ 0.0013738400000000, -0.0008128900000000, 0.0001703900000000 ] - [ -0.0010586600000000, 0.0005309400000000, 0.0028511900000000 ] - [ 0.0013738400000000, 0.0008128900000000, 0.0001703900000000 ] - [ -0.0000198400000000, 0.0000438500000000, -0.0001478500000000 ] - [ 0.0006592500000000, 0.0000640800000000, -0.0001027100000000 ] - [ 0.0011337800000000, -0.0006940000000000, -0.0010796800000000 ] - [ -0.0025789900000000, -0.0000502400000000, -0.0014095200000000 ] - [ -0.0000031800000000, -0.0000540700000000, 0.0001012400000000 ] - [ -0.0007373600000000, -0.0000638200000000, 0.0000585900000000 ] - [ 0.0011337800000000, 0.0006940000000000, -0.0010796800000000 ] - [ -0.0025789900000000, 0.0000502400000000, -0.0014095200000000 ] - [ -0.0000031800000000, 0.0000540700000000, 0.0001012400000000 ] - [ -0.0007373600000000, 0.0000638200000000, 0.0000585900000000 ] - [ 0.0015336200000000, -0.0002479000000000, 0.0016375200000000 ] - [ 0.0007475800000000, 0.0051817300000000, 0.0073463400000000 ] - [ 0.0015336200000000, 0.0002479000000000, 0.0016375200000000 ] - [ 0.0007475800000000, -0.0051817300000000, 0.0073463400000000 ] - [ -0.0674236100000000, 0.0000000000000000, 0.1906760900000000 ] - [ 0.0018196400000000, 0.0000000000000000, -0.0009901600000000 ] - [ -0.0000418200000000, 0.0000000000000000, 0.0001329600000000 ] - [ 0.0002156200000000, 0.0000000000000000, -0.0010936200000000 ] - [ 0.0012721200000000, 0.0000000000000000, 0.0105778900000000 ] - [ -0.0146780000000000, 0.0000000000000000, 0.0188801600000000 ] - [ 0.0011475300000000, 0.0000000000000000, 0.0004179000000000 ] - [ 0.0003023800000000, 0.0000000000000000, 0.0006461700000000 ] - [ -0.0020637000000000, -0.0117563100000000, 0.0022073400000000 ] - [ 0.0003807800000000, -0.0000467600000000, 0.0000246800000000 ] - [ -0.0020637000000000, 0.0117563100000000, 0.0022073400000000 ] - [ 0.0003807800000000, 0.0000467600000000, 0.0000246800000000 ] - [ -0.0019909700000000, 0.0000000000000000, -0.0051593800000000 ] - [ 0.0138183100000000, 0.0000000000000000, -0.0043744200000000 ] - [ 0.0002776900000000, 0.0000000000000000, -0.0001713000000000 ] - [ -0.0001764300000000, 0.0000000000000000, -0.0004789500000000 ] - [ -0.0000833400000000, -0.0000136900000000, -0.0047715000000000 ] - [ 0.0005083500000000, 0.0001390800000000, -0.0011813900000000 ] - [ -0.0000833400000000, 0.0000136900000000, -0.0047715000000000 ] - [ 0.0005083500000000, -0.0001390800000000, -0.0011813900000000 ] - [ -0.0008484800000000, -0.0010590100000000, 0.0034847400000000 ] - [ -0.0011786600000000, -0.0003694300000000, 0.0011790200000000 ] - [ -0.0008484800000000, 0.0010590100000000, 0.0034847400000000 ] - [ -0.0011786600000000, 0.0003694300000000, 0.0011790200000000 ] - [ 0.0024452400000000, 0.0000000000000000, 0.0000242300000000 ] - [ -0.0145546500000000, 0.0000000000000000, 0.0146508700000000 ] - [ 0.0004198600000000, 0.0000000000000000, -0.0004062400000000 ] - [ 0.0007866800000000, 0.0000000000000000, -0.0001663100000000 ] - [ 0.0075093800000000, 0.0000000000000000, 0.0055963400000000 ] - [ -0.0037851100000000, 0.0000000000000000, -0.0011080800000000 ] - [ -0.0002569700000000, 0.0000000000000000, 0.0001189300000000 ] - [ -0.0001851700000000, 0.0000000000000000, 0.0005320700000000 ] - [ 0.0000530300000000, -0.0003041400000000, -0.0007157100000000 ] - [ 0.0007764600000000, -0.0027905900000000, -0.0010380300000000 ] - [ 0.0002302000000000, -0.0006192400000000, -0.0019119700000000 ] - [ -0.0054794400000000, 0.0098350400000000, -0.0040628900000000 ] - [ 0.0002302000000000, 0.0006192400000000, -0.0019119700000000 ] - [ -0.0054794400000000, -0.0098350400000000, -0.0040628900000000 ] - [ 0.0000530300000000, 0.0003041400000000, -0.0007157100000000 ] - [ 0.0007764600000000, 0.0027905900000000, -0.0010380300000000 ] - [ 0.1215296700000000, 0.0000000000000000, -0.2807198100000000 ] - [ -0.0018400400000000, 0.0000000000000000, -0.0010232300000000 ] - [ 0.0005372800000000, 0.0000000000000000, -0.0008844200000000 ] - [ -0.0006173200000000, 0.0000000000000000, -0.0000786000000000 ] - [ -0.0012404100000000, 0.0007297600000000, -0.0023545600000000 ] - [ -0.0015762500000000, -0.0008517500000000, -0.0013190900000000 ] - [ -0.0012404100000000, -0.0007297600000000, -0.0023545600000000 ] - [ -0.0015762500000000, 0.0008517500000000, -0.0013190900000000 ] - [ -0.0151281500000000, 0.0000000000000000, 0.0002668600000000 ] - [ 0.0001577900000000, 0.0000000000000000, -0.0034530500000000 ] - [ 0.0000835400000000, 0.0000000000000000, -0.0005203000000000 ] - [ -0.0000096400000000, 0.0000000000000000, -0.0007580500000000 ] - [ -0.0007654500000000, 0.0003379100000000, 0.0001057300000000 ] - [ 0.0029517500000000, 0.0005177500000000, -0.0027330100000000 ] - [ -0.0007654500000000, -0.0003379100000000, 0.0001057300000000 ] - [ 0.0029517500000000, -0.0005177500000000, -0.0027330100000000 ] - [ -0.0043998000000000, 0.0177857500000000, 0.0209689300000000 ] - [ -0.0013644400000000, -0.0006265500000000, 0.0005357200000000 ] - [ -0.0004006700000000, -0.0010049500000000, 0.0001518900000000 ] - [ -0.0007824900000000, -0.0004996900000000, 0.0004562300000000 ] - [ -0.0043998000000000, -0.0177857500000000, 0.0209689300000000 ] - [ -0.0013644400000000, 0.0006265500000000, 0.0005357200000000 ] - [ -0.0004006700000000, 0.0010049500000000, 0.0001518900000000 ] - [ -0.0007824900000000, 0.0004996900000000, 0.0004562300000000 ] - [ 0.0003032800000000, 0.0017791900000000, 0.0025146000000000 ] - [ 0.0002852000000000, -0.0000935500000000, 0.0001778800000000 ] - [ 0.0003032800000000, -0.0017791900000000, 0.0025146000000000 ] - [ 0.0002852000000000, 0.0000935500000000, 0.0001778800000000 ] - [ -0.0006368400000000, 0.0012449100000000, 0.0025811700000000 ] - [ -0.0011750300000000, -0.0000068800000000, 0.0009209500000000 ] - [ -0.0006368400000000, -0.0012449100000000, 0.0025811700000000 ] - [ -0.0011750300000000, 0.0000068800000000, 0.0009209500000000 ] - [ 0.0006977700000000, 0.0000000000000000, 0.0032399500000000 ] - [ -0.0030729400000000, 0.0000000000000000, 0.0066577500000000 ] - [ 0.0007196000000000, 0.0000000000000000, -0.0002481200000000 ] - [ 0.0009325300000000, 0.0000000000000000, -0.0000765800000000 ]- atom: 61 displacement: [ 0.0001900811396426, 0.0000000000000000, -0.0099981932948084 ] forces: - [ 0.0007608000000000, -0.0004328500000000, -0.0000644600000000 ] - [ 0.0000757200000000, -0.0004141400000000, -0.0001108700000000 ] - [ 0.0018402500000000, 0.0002770500000000, -0.0028678400000000 ] - [ -0.0006421100000000, 0.0003345600000000, -0.0003819400000000 ] - [ 0.0018402500000000, -0.0002770500000000, -0.0028678400000000 ] - [ -0.0006421100000000, -0.0003345600000000, -0.0003819400000000 ] - [ 0.0007608000000000, 0.0004328500000000, -0.0000644600000000 ] - [ 0.0000757200000000, 0.0004141400000000, -0.0001108700000000 ] - [ -0.0018825400000000, 0.0002185100000000, 0.0012951300000000 ] - [ 0.0018570400000000, -0.0004261100000000, 0.0016192600000000 ] - [ -0.0007375300000000, -0.0004251800000000, 0.0001107600000000 ] - [ 0.0000028400000000, -0.0004153100000000, 0.0001534400000000 ] - [ -0.0018825400000000, -0.0002185100000000, 0.0012951300000000 ] - [ 0.0018570400000000, 0.0004261100000000, 0.0016192600000000 ] - [ -0.0007375300000000, 0.0004251800000000, 0.0001107600000000 ] - [ 0.0000028400000000, 0.0004153100000000, 0.0001534400000000 ] - [ -0.0012956700000000, 0.0002506700000000, 0.0003118800000000 ] - [ -0.0005233300000000, -0.0052476900000000, -0.0054599200000000 ] - [ -0.0012956700000000, -0.0002506700000000, 0.0003118800000000 ] - [ -0.0005233300000000, 0.0052476900000000, -0.0054599200000000 ] - [ 0.0733219100000000, 0.0000000000000000, -0.2041724800000000 ] - [ -0.0021216400000000, 0.0000000000000000, -0.0009539600000000 ] - [ -0.0001984500000000, 0.0000000000000000, -0.0020924400000000 ] - [ -0.0004599400000000, 0.0000000000000000, -0.0008559000000000 ] - [ 0.0002203000000000, 0.0000000000000000, -0.0099637400000000 ] - [ 0.0160603800000000, 0.0000000000000000, -0.0183430300000000 ] - [ 0.0003254800000000, 0.0000000000000000, 0.0002294600000000 ] - [ 0.0011760300000000, 0.0000000000000000, -0.0000005300000000 ] - [ 0.0006046000000000, 0.0118230700000000, -0.0028936700000000 ] - [ -0.0018645700000000, 0.0000403900000000, -0.0006794900000000 ] - [ 0.0006046000000000, -0.0118230700000000, -0.0028936700000000 ] - [ -0.0018645700000000, -0.0000403900000000, -0.0006794900000000 ] - [ 0.0020594800000000, 0.0000000000000000, 0.0053840900000000 ] - [ -0.0137195200000000, 0.0000000000000000, 0.0046108100000000 ] - [ -0.0002273000000000, 0.0000000000000000, 0.0003808800000000 ] - [ 0.0002309700000000, 0.0000000000000000, 0.0006907800000000 ] - [ 0.0000312600000000, 0.0000142700000000, 0.0045844600000000 ] - [ -0.0005651000000000, -0.0001388500000000, 0.0009765000000000 ] - [ 0.0000312600000000, -0.0000142700000000, 0.0045844600000000 ] - [ -0.0005651000000000, 0.0001388500000000, 0.0009765000000000 ] - [ -0.0008521400000000, 0.0010598100000000, -0.0026052000000000 ] - [ -0.0005203000000000, 0.0003695200000000, -0.0002896900000000 ] - [ -0.0008521400000000, -0.0010598100000000, -0.0026052000000000 ] - [ -0.0005203000000000, -0.0003695200000000, -0.0002896900000000 ] - [ -0.0011435900000000, 0.0000000000000000, -0.0009762200000000 ] - [ 0.0156967200000000, 0.0000000000000000, -0.0153433700000000 ] - [ 0.0008779400000000, 0.0000000000000000, -0.0005430300000000 ] - [ 0.0005093400000000, 0.0000000000000000, -0.0007855300000000 ] - [ -0.0079440800000000, 0.0000000000000000, -0.0053454700000000 ] - [ 0.0032960500000000, 0.0000000000000000, 0.0012884400000000 ] - [ -0.0002144300000000, 0.0000000000000000, 0.0000999400000000 ] - [ -0.0002877300000000, 0.0000000000000000, -0.0003174000000000 ] - [ 0.0009781500000000, -0.0008723600000000, -0.0003082300000000 ] - [ 0.0002504700000000, 0.0016386400000000, 0.0000168000000000 ] - [ 0.0008001800000000, -0.0005497700000000, 0.0008917100000000 ] - [ 0.0065535900000000, -0.0110738200000000, 0.0030155000000000 ] - [ 0.0008001800000000, 0.0005497700000000, 0.0008917100000000 ] - [ 0.0065535900000000, 0.0110738200000000, 0.0030155000000000 ] - [ 0.0009781500000000, 0.0008723600000000, -0.0003082300000000 ] - [ 0.0002504700000000, -0.0016386400000000, 0.0000168000000000 ] - [ -0.1285127700000000, 0.0000000000000000, 0.2922326500000000 ] - [ 0.0013784800000000, 0.0000000000000000, 0.0006191900000000 ] - [ -0.0010260500000000, 0.0000000000000000, 0.0004935900000000 ] - [ 0.0001383700000000, 0.0000000000000000, -0.0003219700000000 ] - [ 0.0007611900000000, -0.0007255600000000, 0.0029324300000000 ] - [ 0.0011078100000000, 0.0008593900000000, 0.0018882600000000 ] - [ 0.0007611900000000, 0.0007255600000000, 0.0029324300000000 ] - [ 0.0011078100000000, -0.0008593900000000, 0.0018882600000000 ] - [ 0.0157905600000000, 0.0000000000000000, -0.0008333000000000 ] - [ 0.0003968100000000, 0.0000000000000000, 0.0029381500000000 ] - [ 0.0003971200000000, 0.0000000000000000, -0.0000353500000000 ] - [ 0.0004914500000000, 0.0000000000000000, 0.0002034400000000 ] - [ 0.0012529200000000, -0.0003391300000000, 0.0002878300000000 ] - [ -0.0024917600000000, -0.0005171100000000, 0.0031529600000000 ] - [ 0.0012529200000000, 0.0003391300000000, 0.0002878300000000 ] - [ -0.0024917600000000, 0.0005171100000000, 0.0031529600000000 ] - [ 0.0034315200000000, -0.0192835100000000, -0.0203032200000000 ] - [ 0.0003504800000000, -0.0005387200000000, 0.0004911000000000 ] - [ -0.0006306700000000, -0.0001670300000000, 0.0008742600000000 ] - [ -0.0002440900000000, -0.0006742800000000, 0.0005681100000000 ] - [ 0.0034315200000000, 0.0192835100000000, -0.0203032200000000 ] - [ 0.0003504800000000, 0.0005387200000000, 0.0004911000000000 ] - [ -0.0006306700000000, 0.0001670300000000, 0.0008742600000000 ] - [ -0.0002440900000000, 0.0006742800000000, 0.0005681100000000 ] - [ 0.0001735400000000, -0.0017929100000000, -0.0027529400000000 ] - [ 0.0001866900000000, 0.0000935600000000, -0.0003983500000000 ] - [ 0.0001735400000000, 0.0017929100000000, -0.0027529400000000 ] - [ 0.0001866900000000, -0.0000935600000000, -0.0003983500000000 ] - [ -0.0006623500000000, -0.0012558300000000, -0.0016470600000000 ] - [ -0.0001159600000000, 0.0000072600000000, 0.0000239400000000 ] - [ -0.0006623500000000, 0.0012558300000000, -0.0016470600000000 ] - [ -0.0001159600000000, -0.0000072600000000, 0.0000239400000000 ] - [ 0.0010047500000000, 0.0000000000000000, -0.0041461000000000 ] - [ 0.0047524000000000, 0.0000000000000000, -0.0075375000000000 ] - [ 0.0009819800000000, 0.0000000000000000, -0.0006484500000000 ] - [ 0.0007670800000000, 0.0000000000000000, -0.0008185600000000 ]- atom: 65 displacement: [ 0.0099998165048569, 0.0000000000000000, -0.0000605794452839 ] forces: - [ 0.0032396900000000, -0.0018859200000000, 0.0018508800000000 ] - [ -0.0023219500000000, 0.0002939500000000, -0.0007477900000000 ] - [ 0.0009269500000000, -0.0001807600000000, 0.0001337800000000 ] - [ -0.0001944400000000, -0.0005285500000000, -0.0002268700000000 ] - [ 0.0032396900000000, 0.0018859200000000, 0.0018508800000000 ] - [ -0.0023219500000000, -0.0002939500000000, -0.0007477900000000 ] - [ 0.0009269500000000, 0.0001807600000000, 0.0001337800000000 ] - [ -0.0001944400000000, 0.0005285500000000, -0.0002268700000000 ] - [ 0.0012044600000000, -0.0011676700000000, 0.0014282700000000 ] - [ -0.0021137900000000, 0.0004748300000000, -0.0010097400000000 ] - [ 0.0000212000000000, 0.0000673700000000, 0.0000609900000000 ] - [ -0.0008858200000000, -0.0005680100000000, 0.0000279300000000 ] - [ 0.0000212000000000, -0.0000673700000000, 0.0000609900000000 ] - [ -0.0008858200000000, 0.0005680100000000, 0.0000279300000000 ] - [ 0.0012044600000000, 0.0011676700000000, 0.0014282700000000 ] - [ -0.0021137900000000, -0.0004748300000000, -0.0010097400000000 ] - [ 0.2040685200000000, 0.0000000000000000, 0.0181056300000000 ] - [ -0.0117633900000000, 0.0000000000000000, 0.0084135100000000 ] - [ 0.0019016800000000, 0.0000000000000000, 0.0017103900000000 ] - [ -0.0012464500000000, 0.0000000000000000, 0.0009777500000000 ] - [ 0.0073916000000000, 0.0080271200000000, 0.0030509900000000 ] - [ -0.0038870100000000, -0.0019971300000000, -0.0004241100000000 ] - [ 0.0073916000000000, -0.0080271200000000, 0.0030509900000000 ] - [ -0.0038870100000000, 0.0019971300000000, -0.0004241100000000 ] - [ 0.0029644600000000, -0.0119515600000000, 0.0018828100000000 ] - [ -0.0019182500000000, 0.0036391100000000, 0.0006961300000000 ] - [ 0.0029644600000000, 0.0119515600000000, 0.0018828100000000 ] - [ -0.0019182500000000, -0.0036391100000000, 0.0006961300000000 ] - [ 0.0322740500000000, 0.0000000000000000, 0.0331927300000000 ] - [ -0.0159475300000000, 0.0000000000000000, 0.0024482800000000 ] - [ -0.0002127500000000, 0.0000000000000000, -0.0001825900000000 ] - [ -0.0013283600000000, 0.0000000000000000, -0.0003946200000000 ] - [ 0.0017170900000000, -0.0001476700000000, -0.0020249000000000 ] - [ -0.0010629000000000, 0.0000399300000000, 0.0000882800000000 ] - [ 0.0017170900000000, 0.0001476700000000, -0.0020249000000000 ] - [ -0.0010629000000000, -0.0000399300000000, 0.0000882800000000 ] - [ 0.0009861100000000, 0.0000000000000000, -0.0024491500000000 ] - [ -0.0039751000000000, 0.0000000000000000, -0.0009607400000000 ] - [ 0.0004934800000000, 0.0000000000000000, -0.0008037000000000 ] - [ -0.0005405300000000, 0.0000000000000000, -0.0001194400000000 ] - [ -0.0017468300000000, 0.0000000000000000, 0.0019151500000000 ] - [ 0.0007323800000000, 0.0000000000000000, 0.0006373100000000 ] - [ -0.0011196400000000, 0.0000000000000000, 0.0009043700000000 ] - [ -0.0006192500000000, 0.0000000000000000, 0.0004382900000000 ] - [ -0.0003215100000000, 0.0015100700000000, 0.0012241700000000 ] - [ 0.0013216100000000, -0.0004865900000000, -0.0008991700000000 ] - [ -0.0003215100000000, -0.0015100700000000, 0.0012241700000000 ] - [ 0.0013216100000000, 0.0004865900000000, -0.0008991700000000 ] - [ -0.0015941700000000, 0.0009763400000000, 0.0012193800000000 ] - [ 0.0008282900000000, -0.0002878200000000, 0.0000274100000000 ] - [ -0.0015941700000000, -0.0009763400000000, 0.0012193800000000 ] - [ 0.0008282900000000, 0.0002878200000000, 0.0000274100000000 ] - [ 0.0179567100000000, -0.0172213300000000, 0.0084670400000000 ] - [ 0.0044284500000000, 0.0020822600000000, -0.0020916000000000 ] - [ -0.0000091700000000, 0.0000835300000000, -0.0009043000000000 ] - [ 0.0010495900000000, -0.0009752500000000, -0.0004796800000000 ] - [ 0.0179567100000000, 0.0172213300000000, 0.0084670400000000 ] - [ 0.0044284500000000, -0.0020822600000000, -0.0020916000000000 ] - [ -0.0000091700000000, -0.0000835300000000, -0.0009043000000000 ] - [ 0.0010495900000000, 0.0009752500000000, -0.0004796800000000 ] - [ -0.0008299000000000, -0.0026278400000000, -0.0012012700000000 ] - [ 0.0025149600000000, 0.0019912200000000, -0.0014822400000000 ] - [ -0.0008299000000000, 0.0026278400000000, -0.0012012700000000 ] - [ 0.0025149600000000, -0.0019912200000000, -0.0014822400000000 ] - [ -0.3090834700000000, 0.0000000000000000, -0.0771660100000000 ] - [ 0.0078193000000000, 0.0000000000000000, 0.0004438500000000 ] - [ -0.0017293900000000, 0.0000000000000000, -0.0005832600000000 ] - [ 0.0008295000000000, 0.0000000000000000, 0.0005426200000000 ] - [ -0.0046393100000000, 0.0009973600000000, -0.0029108600000000 ] - [ 0.0031722400000000, -0.0005128900000000, 0.0002430900000000 ] - [ -0.0046393100000000, -0.0009973600000000, -0.0029108600000000 ] - [ 0.0031722400000000, 0.0005128900000000, 0.0002430900000000 ] - [ 0.0288999100000000, 0.0000000000000000, -0.0148528300000000 ] - [ 0.0114522800000000, 0.0000000000000000, 0.0002848200000000 ] - [ -0.0001933500000000, 0.0000000000000000, 0.0000344000000000 ] - [ 0.0010526300000000, 0.0000000000000000, -0.0000364700000000 ] - [ -0.0021622100000000, -0.0116947000000000, 0.0033712400000000 ] - [ 0.0023094200000000, 0.0024473700000000, 0.0003380400000000 ] - [ -0.0013646000000000, 0.0024291400000000, 0.0003999100000000 ] - [ -0.0000064000000000, -0.0016500500000000, 0.0002275600000000 ] - [ -0.0013646000000000, -0.0024291400000000, 0.0003999100000000 ] - [ -0.0000064000000000, 0.0016500500000000, 0.0002275600000000 ] - [ -0.0021622100000000, 0.0116947000000000, 0.0033712400000000 ] - [ 0.0023094200000000, -0.0024473700000000, 0.0003380400000000 ] - [ -0.0018243800000000, 0.0000000000000000, 0.0017175300000000 ] - [ 0.0030329300000000, 0.0000000000000000, 0.0011302100000000 ] - [ -0.0002233400000000, 0.0000000000000000, 0.0003889800000000 ] - [ 0.0006875600000000, 0.0000000000000000, -0.0001460700000000 ] - [ -0.0017663900000000, 0.0000000000000000, 0.0029421300000000 ] - [ 0.0019449200000000, 0.0000000000000000, -0.0016054100000000 ] - [ -0.0009599400000000, 0.0000000000000000, 0.0009527800000000 ] - [ -0.0003741700000000, 0.0000000000000000, 0.0003636400000000 ] - [ 0.0001239800000000, -0.0001265300000000, 0.0009796900000000 ] - [ 0.0013802400000000, -0.0001055800000000, -0.0004370800000000 ] - [ 0.0001239800000000, 0.0001265300000000, 0.0009796900000000 ] - [ 0.0013802400000000, 0.0001055800000000, -0.0004370800000000 ]- atom: 65 displacement: [ -0.0099998165048569, 0.0000000000000000, 0.0000605794452839 ] forces: - [ -0.0025178500000000, 0.0013828100000000, -0.0020429300000000 ] - [ 0.0030545800000000, -0.0007671200000000, 0.0005296300000000 ] - [ -0.0001887000000000, -0.0002957900000000, -0.0003466400000000 ] - [ 0.0009307400000000, 0.0000495500000000, 0.0000118000000000 ] - [ -0.0025178500000000, -0.0013828100000000, -0.0020429300000000 ] - [ 0.0030545800000000, 0.0007671200000000, 0.0005296300000000 ] - [ -0.0001887000000000, 0.0002957900000000, -0.0003466400000000 ] - [ 0.0009307400000000, -0.0000495500000000, 0.0000118000000000 ] - [ -0.0019227800000000, 0.0006900200000000, -0.0012084600000000 ] - [ 0.0013596000000000, -0.0009555800000000, 0.0012266800000000 ] - [ -0.0007546400000000, -0.0005438000000000, 0.0001526000000000 ] - [ 0.0001429000000000, 0.0000899500000000, 0.0001858200000000 ] - [ -0.0007546400000000, 0.0005438000000000, 0.0001526000000000 ] - [ 0.0001429000000000, -0.0000899500000000, 0.0001858200000000 ] - [ -0.0019227800000000, -0.0006900200000000, -0.0012084600000000 ] - [ 0.0013596000000000, 0.0009555800000000, 0.0012266800000000 ] - [ -0.1897980200000000, 0.0000000000000000, -0.0143517300000000 ] - [ 0.0120299500000000, 0.0000000000000000, -0.0064878800000000 ] - [ -0.0016505700000000, 0.0000000000000000, 0.0002415500000000 ] - [ 0.0014767700000000, 0.0000000000000000, 0.0009755500000000 ] - [ -0.0076003000000000, -0.0079516600000000, -0.0049672000000000 ] - [ 0.0036361000000000, 0.0019791900000000, -0.0015242300000000 ] - [ -0.0076003000000000, 0.0079516600000000, -0.0049672000000000 ] - [ 0.0036361000000000, -0.0019791900000000, -0.0015242300000000 ] - [ -0.0014546800000000, 0.0119028700000000, -0.0012201300000000 ] - [ 0.0033706800000000, -0.0036562600000000, -0.0000445600000000 ] - [ -0.0014546800000000, -0.0119028700000000, -0.0012201300000000 ] - [ 0.0033706800000000, 0.0036562600000000, -0.0000445600000000 ] - [ -0.0341799300000000, 0.0000000000000000, -0.0352737900000000 ] - [ 0.0144347000000000, 0.0000000000000000, -0.0030820700000000 ] - [ -0.0012656800000000, 0.0000000000000000, -0.0004643500000000 ] - [ -0.0001481400000000, 0.0000000000000000, -0.0002558900000000 ] - [ -0.0016489800000000, 0.0001470700000000, 0.0022235700000000 ] - [ 0.0011046400000000, -0.0000400300000000, 0.0001147100000000 ] - [ -0.0016489800000000, -0.0001470700000000, 0.0022235700000000 ] - [ 0.0011046400000000, 0.0000400300000000, 0.0001147100000000 ] - [ -0.0010954400000000, 0.0000000000000000, 0.0022100700000000 ] - [ 0.0039104400000000, 0.0000000000000000, 0.0007499000000000 ] - [ -0.0005451700000000, 0.0000000000000000, 0.0005888100000000 ] - [ 0.0004845300000000, 0.0000000000000000, -0.0000910800000000 ] - [ 0.0000603400000000, 0.0000000000000000, -0.0010022400000000 ] - [ -0.0024282700000000, 0.0000000000000000, 0.0002533400000000 ] - [ -0.0005816100000000, 0.0000000000000000, -0.0000080300000000 ] - [ -0.0010809000000000, 0.0000000000000000, 0.0004537200000000 ] - [ 0.0016099400000000, -0.0015017400000000, -0.0021588300000000 ] - [ -0.0000163500000000, 0.0004860600000000, -0.0000473600000000 ] - [ 0.0016099400000000, 0.0015017400000000, -0.0021588300000000 ] - [ -0.0000163500000000, -0.0004860600000000, -0.0000473600000000 ] - [ 0.0011074600000000, -0.0009737300000000, -0.0009931800000000 ] - [ -0.0012958400000000, 0.0002914800000000, 0.0001993100000000 ] - [ 0.0011074600000000, 0.0009737300000000, -0.0009931800000000 ] - [ -0.0012958400000000, -0.0002914800000000, 0.0001993100000000 ] - [ -0.0167014700000000, 0.0158112300000000, -0.0093421800000000 ] - [ -0.0034101900000000, -0.0032827000000000, 0.0010848700000000 ] - [ 0.0010338100000000, -0.0012571400000000, -0.0001200300000000 ] - [ -0.0000149600000000, -0.0002007900000000, -0.0005440800000000 ] - [ -0.0167014700000000, -0.0158112300000000, -0.0093421800000000 ] - [ -0.0034101900000000, 0.0032827000000000, 0.0010848700000000 ] - [ 0.0010338100000000, 0.0012571400000000, -0.0001200300000000 ] - [ -0.0000149600000000, 0.0002007900000000, -0.0005440800000000 ] - [ 0.0003628000000000, 0.0026173900000000, 0.0007911400000000 ] - [ -0.0029855100000000, -0.0019782100000000, 0.0010799400000000 ] - [ 0.0003628000000000, -0.0026173900000000, 0.0007911400000000 ] - [ -0.0029855100000000, 0.0019782100000000, 0.0010799400000000 ] - [ 0.2942182200000000, 0.0000000000000000, 0.0772450600000000 ] - [ -0.0082888600000000, 0.0000000000000000, 0.0001245100000000 ] - [ 0.0012410100000000, 0.0000000000000000, 0.0011335700000000 ] - [ -0.0013031400000000, 0.0000000000000000, 0.0000168900000000 ] - [ 0.0050852700000000, -0.0010063100000000, 0.0023368000000000 ] - [ -0.0026804000000000, 0.0005176800000000, -0.0008014900000000 ] - [ 0.0050852700000000, 0.0010063100000000, 0.0023368000000000 ] - [ -0.0026804000000000, -0.0005176800000000, -0.0008014900000000 ] - [ -0.0280584600000000, 0.0000000000000000, 0.0149953700000000 ] - [ -0.0110998400000000, 0.0000000000000000, 0.0000540700000000 ] - [ 0.0006683500000000, 0.0000000000000000, 0.0003607100000000 ] - [ -0.0005627000000000, 0.0000000000000000, 0.0004278000000000 ] - [ 0.0011772700000000, 0.0104994100000000, -0.0023641500000000 ] - [ -0.0033272600000000, -0.0035932600000000, 0.0006814600000000 ] - [ 0.0003309700000000, -0.0035810900000000, 0.0006210900000000 ] - [ -0.0010240700000000, 0.0004648900000000, 0.0007925100000000 ] - [ 0.0003309700000000, 0.0035810900000000, 0.0006210900000000 ] - [ -0.0010240700000000, -0.0004648900000000, 0.0007925100000000 ] - [ 0.0011772700000000, -0.0104994100000000, -0.0023641500000000 ] - [ -0.0033272600000000, 0.0035932600000000, 0.0006814600000000 ] - [ 0.0023185400000000, 0.0000000000000000, -0.0019005500000000 ] - [ -0.0025546700000000, 0.0000000000000000, -0.0013524800000000 ] - [ 0.0006948000000000, 0.0000000000000000, -0.0006046100000000 ] - [ -0.0002102600000000, 0.0000000000000000, -0.0000745300000000 ] - [ 0.0004964800000000, 0.0000000000000000, -0.0019775600000000 ] - [ -0.0032372300000000, 0.0000000000000000, 0.0025311700000000 ] - [ -0.0003385300000000, 0.0000000000000000, -0.0000017500000000 ] - [ -0.0009217400000000, 0.0000000000000000, 0.0005826700000000 ] - [ 0.0015702700000000, 0.0001245300000000, -0.0018637800000000 ] - [ 0.0003244700000000, 0.0001047500000000, -0.0004508100000000 ] - [ 0.0015702700000000, -0.0001245300000000, -0.0018637800000000 ] - [ 0.0003244700000000, -0.0001047500000000, -0.0004508100000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0007889600000000, 0.0005079700000000, 0.0024544600000000 ] - [ 0.0012118700000000, 0.0002826700000000, 0.0002653500000000 ] - [ 0.0004569800000000, -0.0011185700000000, -0.0003530800000000 ] - [ 0.0002256000000000, -0.0008190000000000, -0.0001530400000000 ] - [ 0.0015051500000000, 0.0010205100000000, -0.0026375600000000 ] - [ -0.0004656700000000, 0.0007628200000000, -0.0004766400000000 ] - [ 0.0002791400000000, -0.0006410400000000, 0.0001358300000000 ] - [ 0.0005131000000000, -0.0003439300000000, -0.0000615600000000 ] - [ -0.0011089900000000, 0.0004182700000000, 0.0007252400000000 ] - [ 0.0003588400000000, 0.0004432400000000, 0.0003696800000000 ] - [ -0.0001100600000000, -0.0009783800000000, -0.0000583500000000 ] - [ -0.0006133000000000, -0.0008351100000000, 0.0000255300000000 ] - [ -0.0006301200000000, -0.0005009700000000, 0.0002754600000000 ] - [ -0.0001225300000000, -0.0003586100000000, 0.0001903500000000 ] - [ 0.0003623800000000, 0.0008872300000000, -0.0005106500000000 ] - [ -0.0010912600000000, 0.0009189900000000, -0.0001522900000000 ] - [ -0.0003479900000000, 0.0345799400000000, 0.0009608700000000 ] - [ 0.0001350500000000, 0.0039335800000000, 0.0009689300000000 ] - [ 0.0001168400000000, -0.0031470000000000, 0.0009735300000000 ] - [ 0.0001224500000000, -0.0022938600000000, 0.0009754400000000 ] - [ 0.0003786700000000, -0.0074926900000000, -0.0003258400000000 ] - [ -0.0001139700000000, 0.0000423100000000, 0.0006769100000000 ] - [ -0.0006140400000000, -0.0074492500000000, -0.0015995400000000 ] - [ -0.0001149600000000, 0.0000275300000000, -0.0026235600000000 ] - [ -0.0017570300000000, -0.0063419100000000, -0.0006750100000000 ] - [ 0.0033463800000000, -0.0008156400000000, -0.0004569300000000 ] - [ 0.0032046600000000, -0.0063814500000000, 0.0013026300000000 ] - [ -0.0018498900000000, -0.0008169200000000, 0.0011007300000000 ] - [ -0.0006513900000000, 0.0151485100000000, -0.0000947500000000 ] - [ -0.0007037300000000, 0.0015547300000000, -0.0003315200000000 ] - [ -0.0007380400000000, -0.0043585900000000, -0.0003232200000000 ] - [ -0.0007381800000000, -0.0018363500000000, -0.0003239300000000 ] - [ -0.0004592100000000, 0.0000168000000000, -0.0012504800000000 ] - [ 0.0005886300000000, 0.0000201500000000, -0.0001492000000000 ] - [ 0.0005037200000000, 0.0000156400000000, 0.0014622700000000 ] - [ -0.0005297700000000, 0.0000201300000000, 0.0003563800000000 ] - [ -0.0000354500000000, 0.0000072500000000, -0.0001016200000000 ] - [ -0.0000194300000000, 0.0001320400000000, -0.0001043400000000 ] - [ -0.0000269700000000, -0.0001856400000000, -0.0001017400000000 ] - [ -0.0000274500000000, -0.0001267800000000, -0.0001034400000000 ] - [ -0.0008471600000000, -0.0008166800000000, 0.0004462900000000 ] - [ -0.0008534100000000, -0.0005588000000000, 0.0004491000000000 ] - [ -0.0008500300000000, 0.0004093800000000, 0.0004462100000000 ] - [ -0.0008506000000000, 0.0003368200000000, 0.0004466900000000 ] - [ 0.0009574500000000, 0.0006007900000000, 0.0000325100000000 ] - [ 0.0001190200000000, 0.0001515000000000, -0.0001481700000000 ] - [ 0.0003421200000000, 0.0006069700000000, -0.0009820300000000 ] - [ 0.0011721500000000, 0.0001516200000000, -0.0007933700000000 ] - [ 0.0003242600000000, 0.0007290100000000, 0.0010063500000000 ] - [ -0.0003568800000000, 0.0000934300000000, 0.0000265900000000 ] - [ -0.0007894400000000, 0.0007334700000000, -0.0007842800000000 ] - [ -0.0001194300000000, 0.0000944200000000, 0.0001957900000000 ] - [ -0.0142928500000000, 0.0008146000000000, -0.0066554200000000 ] - [ 0.0020827300000000, -0.0023288300000000, -0.0002761500000000 ] - [ 0.0004967100000000, 0.0016300500000000, -0.0007524800000000 ] - [ -0.0000450500000000, 0.0012260200000000, -0.0006968400000000 ] - [ 0.0153852100000000, 0.0019503800000000, 0.0056845000000000 ] - [ -0.0010616500000000, -0.0011576700000000, -0.0007425400000000 ] - [ 0.0005357000000000, 0.0028062700000000, -0.0002660400000000 ] - [ 0.0010703100000000, 0.0023978000000000, -0.0003247900000000 ] - [ -0.0026571800000000, 0.0028088200000000, 0.0004864200000000 ] - [ 0.0008218600000000, 0.0007084300000000, -0.0010322700000000 ] - [ 0.0021548500000000, 0.0027813800000000, -0.0008763600000000 ] - [ -0.0013094100000000, 0.0007179200000000, 0.0006383100000000 ] - [ 0.0002275800000000, -0.0422706600000000, 0.0000399600000000 ] - [ -0.0002523000000000, -0.0010510900000000, 0.0002779900000000 ] - [ -0.0002377300000000, 0.0013842400000000, 0.0002798500000000 ] - [ -0.0002417300000000, 0.0007064900000000, 0.0002792700000000 ] - [ 0.0012507500000000, 0.0026602300000000, -0.0006310700000000 ] - [ -0.0002831700000000, 0.0000899800000000, -0.0005311300000000 ] - [ -0.0007484300000000, 0.0026398600000000, 0.0000741000000000 ] - [ 0.0007503800000000, 0.0000916000000000, -0.0000304300000000 ] - [ 0.0001711400000000, -0.0065684900000000, 0.0002201800000000 ] - [ 0.0002117700000000, -0.0022645500000000, 0.0001944000000000 ] - [ 0.0002419200000000, 0.0009866100000000, 0.0001964100000000 ] - [ 0.0002391100000000, 0.0010258200000000, 0.0001976200000000 ] - [ -0.0039620200000000, 0.0030882800000000, -0.0044538500000000 ] - [ -0.0006220600000000, -0.0017291800000000, 0.0001611500000000 ] - [ -0.0000686400000000, 0.0026291500000000, 0.0012051900000000 ] - [ -0.0005321100000000, 0.0002282800000000, 0.0008930800000000 ] - [ -0.0009616300000000, 0.0038097000000000, -0.0001871700000000 ] - [ -0.0004973200000000, 0.0013949800000000, 0.0001301600000000 ] - [ 0.0028907100000000, 0.0042070200000000, 0.0053934900000000 ] - [ -0.0004186900000000, -0.0005350700000000, 0.0008602600000000 ] - [ 0.0002433200000000, -0.0015963900000000, -0.0001187700000000 ] - [ 0.0002320700000000, -0.0003211100000000, -0.0001131400000000 ] - [ 0.0002359600000000, 0.0007115100000000, -0.0001121600000000 ] - [ 0.0002358800000000, 0.0003134500000000, -0.0001111500000000 ] - [ -0.0006405500000000, -0.0010390600000000, 0.0004752100000000 ] - [ -0.0006521900000000, -0.0003260500000000, 0.0004770000000000 ] - [ -0.0006476400000000, 0.0005519600000000, 0.0004717900000000 ] - [ -0.0006464700000000, 0.0003439400000000, 0.0004720400000000 ] - [ 0.0009524700000000, -0.0000226100000000, 0.0003138600000000 ] - [ 0.0005743100000000, 0.0000483600000000, -0.0002519600000000 ] - [ 0.0007510800000000, -0.0000219800000000, -0.0012111000000000 ] - [ 0.0011238000000000, 0.0000490200000000, -0.0006403800000000 ]- atom: 65 displacement: [ -0.0001900811396426, 0.0000000000000000, 0.0099981932948084 ] forces: - [ 0.0028285000000000, 0.0033748200000000, -0.0026692400000000 ] - [ -0.0008371700000000, -0.0001488500000000, -0.0005901800000000 ] - [ 0.0005664700000000, -0.0005498900000000, -0.0000505900000000 ] - [ 0.0001642200000000, -0.0004760600000000, -0.0001284700000000 ] - [ 0.0028285000000000, -0.0033748200000000, -0.0026692400000000 ] - [ -0.0008371700000000, 0.0001488500000000, -0.0005901800000000 ] - [ 0.0005664700000000, 0.0005498900000000, -0.0000505900000000 ] - [ 0.0001642200000000, 0.0004760600000000, -0.0001284700000000 ] - [ 0.0005457200000000, 0.0008184400000000, -0.0005875800000000 ] - [ -0.0014730000000000, 0.0000233300000000, -0.0004779600000000 ] - [ -0.0001734800000000, -0.0002057700000000, -0.0000401400000000 ] - [ -0.0007197300000000, -0.0004546200000000, -0.0000204000000000 ] - [ -0.0001734800000000, 0.0002057700000000, -0.0000401400000000 ] - [ -0.0007197300000000, 0.0004546200000000, -0.0000204000000000 ] - [ 0.0005457200000000, -0.0008184400000000, -0.0005875800000000 ] - [ -0.0014730000000000, -0.0000233300000000, -0.0004779600000000 ] - [ 0.0065818500000000, 0.0000000000000000, 0.0394356100000000 ] - [ 0.0008063300000000, 0.0000000000000000, 0.0068119300000000 ] - [ 0.0011131700000000, 0.0000000000000000, 0.0016553400000000 ] - [ -0.0002483600000000, 0.0000000000000000, 0.0016627200000000 ] - [ 0.0039297800000000, 0.0068506500000000, 0.0065471800000000 ] - [ -0.0007451000000000, 0.0009858100000000, 0.0012395200000000 ] - [ 0.0039297800000000, -0.0068506500000000, 0.0065471800000000 ] - [ -0.0007451000000000, -0.0009858100000000, 0.0012395200000000 ] - [ 0.0011510500000000, -0.0074885500000000, 0.0027603800000000 ] - [ 0.0007372100000000, -0.0008594000000000, 0.0012939600000000 ] - [ 0.0011510500000000, 0.0074885500000000, 0.0027603800000000 ] - [ 0.0007372100000000, 0.0008594000000000, 0.0012939600000000 ] - [ 0.0359554900000000, 0.0000000000000000, 0.0843461800000000 ] - [ 0.0023561900000000, 0.0000000000000000, -0.0006257400000000 ] - [ -0.0006786900000000, 0.0000000000000000, -0.0000830600000000 ] - [ -0.0009005100000000, 0.0000000000000000, -0.0002728000000000 ] - [ 0.0000733400000000, -0.0000574200000000, -0.0026845900000000 ] - [ 0.0002491700000000, 0.0000558800000000, -0.0011907500000000 ] - [ 0.0000733400000000, 0.0000574200000000, -0.0026845900000000 ] - [ 0.0002491700000000, -0.0000558800000000, -0.0011907500000000 ] - [ -0.0044458500000000, 0.0000000000000000, -0.0103991100000000 ] - [ 0.0006291500000000, 0.0000000000000000, -0.0022091400000000 ] - [ 0.0001733300000000, 0.0000000000000000, -0.0009811400000000 ] - [ -0.0002001900000000, 0.0000000000000000, -0.0004481800000000 ] - [ -0.0005889500000000, 0.0000000000000000, 0.0100487500000000 ] - [ -0.0009115900000000, 0.0000000000000000, 0.0021219700000000 ] - [ -0.0009810100000000, 0.0000000000000000, 0.0010229100000000 ] - [ -0.0007892700000000, 0.0000000000000000, 0.0006631400000000 ] - [ 0.0004990300000000, 0.0007391900000000, 0.0007078300000000 ] - [ 0.0002614600000000, 0.0002348600000000, -0.0000469000000000 ] - [ 0.0004990300000000, -0.0007391900000000, 0.0007078300000000 ] - [ 0.0002614600000000, -0.0002348600000000, -0.0000469000000000 ] - [ 0.0001302000000000, 0.0011794400000000, 0.0013444200000000 ] - [ -0.0000092500000000, 0.0001385300000000, 0.0005059500000000 ] - [ 0.0001302000000000, -0.0011794400000000, 0.0013444200000000 ] - [ -0.0000092500000000, -0.0001385300000000, 0.0005059500000000 ] - [ 0.0164399300000000, -0.0124062500000000, -0.0008151300000000 ] - [ -0.0011544500000000, -0.0008228200000000, -0.0018001400000000 ] - [ 0.0002436300000000, -0.0001741400000000, -0.0009436500000000 ] - [ 0.0005537300000000, -0.0004474500000000, -0.0006982300000000 ] - [ 0.0164399300000000, 0.0124062500000000, -0.0008151300000000 ] - [ -0.0011544500000000, 0.0008228200000000, -0.0018001400000000 ] - [ 0.0002436300000000, 0.0001741400000000, -0.0009436500000000 ] - [ 0.0005537300000000, 0.0004474500000000, -0.0006982300000000 ] - [ -0.0006381300000000, 0.0004614400000000, -0.0028268800000000 ] - [ 0.0014694800000000, 0.0010922000000000, -0.0017419800000000 ] - [ -0.0006381300000000, -0.0004614400000000, -0.0028268800000000 ] - [ 0.0014694800000000, -0.0010922000000000, -0.0017419800000000 ] - [ -0.0705681300000000, 0.0000000000000000, -0.1349347800000000 ] - [ -0.0002594200000000, 0.0000000000000000, -0.0017202000000000 ] - [ -0.0010716800000000, 0.0000000000000000, -0.0005623900000000 ] - [ -0.0000005200000000, 0.0000000000000000, 0.0000687700000000 ] - [ -0.0022963600000000, -0.0003760800000000, -0.0029092800000000 ] - [ 0.0006949600000000, -0.0002396500000000, -0.0011216500000000 ] - [ -0.0022963600000000, 0.0003760800000000, -0.0029092800000000 ] - [ 0.0006949600000000, 0.0002396500000000, -0.0011216500000000 ] - [ -0.0183753700000000, 0.0000000000000000, 0.0007177400000000 ] - [ 0.0036758600000000, 0.0000000000000000, -0.0029247900000000 ] - [ 0.0001069700000000, 0.0000000000000000, -0.0000447600000000 ] - [ 0.0009220700000000, 0.0000000000000000, -0.0002647900000000 ] - [ 0.0012345600000000, -0.0104109400000000, 0.0004809300000000 ] - [ -0.0010925300000000, -0.0023856400000000, 0.0000532600000000 ] - [ -0.0008806100000000, 0.0022249800000000, -0.0000896100000000 ] - [ -0.0004124100000000, -0.0003853300000000, 0.0002036400000000 ] - [ -0.0008806100000000, -0.0022249800000000, -0.0000896100000000 ] - [ -0.0004124100000000, 0.0003853300000000, 0.0002036400000000 ] - [ 0.0012345600000000, 0.0104109400000000, 0.0004809300000000 ] - [ -0.0010925300000000, 0.0023856400000000, 0.0000532600000000 ] - [ 0.0039517600000000, 0.0000000000000000, 0.0067802800000000 ] - [ 0.0006989200000000, 0.0000000000000000, 0.0005487400000000 ] - [ 0.0000611100000000, 0.0000000000000000, 0.0004650700000000 ] - [ 0.0004341700000000, 0.0000000000000000, 0.0000503900000000 ] - [ -0.0002940600000000, 0.0000000000000000, 0.0045174800000000 ] - [ -0.0013457300000000, 0.0000000000000000, 0.0018990700000000 ] - [ -0.0007967700000000, 0.0000000000000000, 0.0009498100000000 ] - [ -0.0005863900000000, 0.0000000000000000, 0.0005924600000000 ] - [ 0.0005271200000000, -0.0003041900000000, 0.0013564400000000 ] - [ 0.0009207200000000, -0.0001914100000000, 0.0004960700000000 ] - [ 0.0005271200000000, 0.0003041900000000, 0.0013564400000000 ] - [ 0.0009207200000000, 0.0001914100000000, 0.0004960700000000 ]- atom: 65 displacement: [ 0.0001900811396426, 0.0000000000000000, -0.0099981932948084 ] forces: - [ -0.0021163600000000, -0.0038798000000000, 0.0025208400000000 ] - [ 0.0015894300000000, -0.0003318400000000, 0.0003809300000000 ] - [ 0.0001688400000000, 0.0000727800000000, -0.0001637600000000 ] - [ 0.0005755400000000, 0.0000007500000000, -0.0000851200000000 ] - [ -0.0021163600000000, 0.0038798000000000, 0.0025208400000000 ] - [ 0.0015894300000000, 0.0003318400000000, 0.0003809300000000 ] - [ 0.0001688400000000, -0.0000727800000000, -0.0001637600000000 ] - [ 0.0005755400000000, -0.0000007500000000, -0.0000851200000000 ] - [ -0.0012989700000000, -0.0012984600000000, 0.0007941700000000 ] - [ 0.0007473300000000, -0.0005053700000000, 0.0006954200000000 ] - [ -0.0005656500000000, -0.0002720200000000, 0.0002539000000000 ] - [ -0.0000150700000000, -0.0000200500000000, 0.0002351900000000 ] - [ -0.0005656500000000, 0.0002720200000000, 0.0002539000000000 ] - [ -0.0000150700000000, 0.0000200500000000, 0.0002351900000000 ] - [ -0.0012989700000000, 0.0012984600000000, 0.0007941700000000 ] - [ 0.0007473300000000, 0.0005053700000000, 0.0006954200000000 ] - [ -0.0072534600000000, 0.0000000000000000, -0.0376311300000000 ] - [ -0.0005300500000000, 0.0000000000000000, -0.0048951900000000 ] - [ -0.0008803400000000, 0.0000000000000000, 0.0002909300000000 ] - [ 0.0004925300000000, 0.0000000000000000, 0.0002853100000000 ] - [ -0.0042172200000000, -0.0068807700000000, -0.0085408300000000 ] - [ 0.0005209000000000, -0.0009772800000000, -0.0031926100000000 ] - [ -0.0042172200000000, 0.0068807700000000, -0.0085408300000000 ] - [ 0.0005209000000000, 0.0009772800000000, -0.0031926100000000 ] - [ 0.0003198100000000, 0.0075610900000000, -0.0021162000000000 ] - [ 0.0007449800000000, 0.0008496000000000, -0.0006471000000000 ] - [ 0.0003198100000000, -0.0075610900000000, -0.0021162000000000 ] - [ 0.0007449800000000, -0.0008496000000000, -0.0006471000000000 ] - [ -0.0403079100000000, 0.0000000000000000, -0.0890740600000000 ] - [ -0.0037545000000000, 0.0000000000000000, -0.0000351300000000 ] - [ -0.0007985400000000, 0.0000000000000000, -0.0005645800000000 ] - [ -0.0005714900000000, 0.0000000000000000, -0.0003729000000000 ] - [ -0.0000341800000000, 0.0000567700000000, 0.0029059600000000 ] - [ -0.0001890000000000, -0.0000562500000000, 0.0014001200000000 ] - [ -0.0000341800000000, -0.0000567700000000, 0.0029059600000000 ] - [ -0.0001890000000000, 0.0000562500000000, 0.0014001200000000 ] - [ 0.0044718300000000, 0.0000000000000000, 0.0102180000000000 ] - [ -0.0006683800000000, 0.0000000000000000, 0.0020110800000000 ] - [ -0.0002274000000000, 0.0000000000000000, 0.0007785300000000 ] - [ 0.0001477500000000, 0.0000000000000000, 0.0002417100000000 ] - [ -0.0011248000000000, 0.0000000000000000, -0.0091648800000000 ] - [ -0.0007958700000000, 0.0000000000000000, -0.0012331300000000 ] - [ -0.0007182400000000, 0.0000000000000000, -0.0001330200000000 ] - [ -0.0009120000000000, 0.0000000000000000, 0.0002278500000000 ] - [ 0.0008075100000000, -0.0007484700000000, -0.0016653200000000 ] - [ 0.0010320800000000, -0.0002314200000000, -0.0009003500000000 ] - [ 0.0008075100000000, 0.0007484700000000, -0.0016653200000000 ] - [ 0.0010320800000000, 0.0002314200000000, -0.0009003500000000 ] - [ -0.0005952800000000, -0.0011817700000000, -0.0011324200000000 ] - [ -0.0004710600000000, -0.0001386400000000, -0.0002883400000000 ] - [ -0.0005952800000000, 0.0011817700000000, -0.0011324200000000 ] - [ -0.0004710600000000, 0.0001386400000000, -0.0002883400000000 ] - [ -0.0154173400000000, 0.0112263000000000, -0.0002990000000000 ] - [ 0.0021763700000000, -0.0003583500000000, 0.0007799200000000 ] - [ 0.0007879500000000, -0.0010040600000000, -0.0000778200000000 ] - [ 0.0004748200000000, -0.0007267100000000, -0.0003260500000000 ] - [ -0.0154173400000000, -0.0112263000000000, -0.0002990000000000 ] - [ 0.0021763700000000, 0.0003583500000000, 0.0007799200000000 ] - [ 0.0007879500000000, 0.0010040600000000, -0.0000778200000000 ] - [ 0.0004748200000000, 0.0007267100000000, -0.0003260500000000 ] - [ 0.0001641700000000, -0.0004594000000000, 0.0024371400000000 ] - [ -0.0019615400000000, -0.0011002400000000, 0.0013494700000000 ] - [ 0.0001641700000000, 0.0004594000000000, 0.0024371400000000 ] - [ -0.0019615400000000, 0.0011002400000000, 0.0013494700000000 ] - [ 0.0740137700000000, 0.0000000000000000, 0.1399112000000000 ] - [ -0.0002479100000000, 0.0000000000000000, 0.0022825700000000 ] - [ 0.0005983300000000, 0.0000000000000000, 0.0011238300000000 ] - [ -0.0004827700000000, 0.0000000000000000, 0.0004891800000000 ] - [ 0.0027977600000000, 0.0003666700000000, 0.0023700500000000 ] - [ -0.0002273100000000, 0.0002412900000000, 0.0005638100000000 ] - [ 0.0027977600000000, -0.0003666700000000, 0.0023700500000000 ] - [ -0.0002273100000000, -0.0002412900000000, 0.0005638100000000 ] - [ 0.0188728200000000, 0.0000000000000000, -0.0002620900000000 ] - [ -0.0032912800000000, 0.0000000000000000, 0.0033315100000000 ] - [ 0.0003757200000000, 0.0000000000000000, 0.0004407500000000 ] - [ -0.0004436100000000, 0.0000000000000000, 0.0006626900000000 ] - [ -0.0022937100000000, 0.0094113000000000, 0.0005240400000000 ] - [ 0.0000517900000000, 0.0012013600000000, 0.0009710300000000 ] - [ -0.0001438500000000, -0.0034187900000000, 0.0011152100000000 ] - [ -0.0006190000000000, -0.0007845700000000, 0.0008213400000000 ] - [ -0.0001438500000000, 0.0034187900000000, 0.0011152100000000 ] - [ -0.0006190000000000, 0.0007845700000000, 0.0008213400000000 ] - [ -0.0022937100000000, -0.0094113000000000, 0.0005240400000000 ] - [ 0.0000517900000000, -0.0012013600000000, 0.0009710300000000 ] - [ -0.0034889700000000, 0.0000000000000000, -0.0071315900000000 ] - [ -0.0002360500000000, 0.0000000000000000, -0.0007734000000000 ] - [ 0.0004143200000000, 0.0000000000000000, -0.0006876700000000 ] - [ 0.0000391000000000, 0.0000000000000000, -0.0002698400000000 ] - [ -0.0010179100000000, 0.0000000000000000, -0.0035452800000000 ] - [ 0.0000402800000000, 0.0000000000000000, -0.0009452200000000 ] - [ -0.0005009100000000, 0.0000000000000000, -0.0000048200000000 ] - [ -0.0007112000000000, 0.0000000000000000, 0.0003545700000000 ] - [ 0.0011780700000000, 0.0003077100000000, -0.0022579500000000 ] - [ 0.0007767700000000, 0.0001925300000000, -0.0013885700000000 ] - [ 0.0011780700000000, -0.0003077100000000, -0.0022579500000000 ] - [ 0.0007767700000000, -0.0001925300000000, -0.0013885700000000 ]