# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/1f58da0e-c700-4d54-ad0e-d2b056f299a3/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 NaLuCl4 / Pbcn (60) / materials id 29001](https://mdr.nims.go.jp/datasets/90fefc8b-15c6-4dd4-bd02-5c0882229a07) ## 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: "Pbcn" number: 60 Hall_symbol: "-P 2n 2ab"supercell_matrix:- [ 3, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 2 ]primitive_cell: lattice: - [ 6.221863430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.799205170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.490053500000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.318437800000000, 0.250000000000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.181562200000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.681562200000000, 0.750000000000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.818437800000000, 0.250000000000000 ] mass: 22.989769 - symbol: Cl # 5 coordinates: [ 0.261293530000000, 0.318754140000000, 0.600135570000000 ] mass: 35.453000 - symbol: Cl # 6 coordinates: [ 0.769304920000000, 0.950739390000000, 0.424774850000000 ] mass: 35.453000 - symbol: Cl # 7 coordinates: [ 0.269304920000000, 0.549260610000000, 0.575225150000000 ] mass: 35.453000 - symbol: Cl # 8 coordinates: [ 0.730695080000000, 0.549260610000000, 0.924774850000000 ] mass: 35.453000 - symbol: Cl # 9 coordinates: [ 0.761293530000000, 0.181245860000000, 0.399864430000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.238706470000000, 0.818754140000000, 0.600135570000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.738706470000000, 0.318754140000000, 0.899864430000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.238706470000000, 0.181245860000000, 0.100135570000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.261293530000000, 0.681245860000000, 0.100135570000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.738706470000000, 0.681245860000000, 0.399864430000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.230695080000000, 0.049260610000000, 0.575225150000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.761293530000000, 0.818754140000000, 0.899864430000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.769304920000000, 0.049260610000000, 0.924774850000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.269304920000000, 0.450739390000000, 0.075225150000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.730695080000000, 0.450739390000000, 0.424774850000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.230695080000000, 0.950739390000000, 0.075225150000000 ] mass: 35.453000 - symbol: Lu # 21 coordinates: [ 0.000000000000000, 0.071674200000000, 0.250000000000000 ] mass: 174.966800 - symbol: Lu # 22 coordinates: [ 0.500000000000000, 0.571674200000000, 0.250000000000000 ] mass: 174.966800 - symbol: Lu # 23 coordinates: [ 0.000000000000000, 0.928325800000000, 0.750000000000000 ] mass: 174.966800 - symbol: Lu # 24 coordinates: [ 0.500000000000000, 0.428325800000000, 0.750000000000000 ] mass: 174.966800 reciprocal_lattice: # without 2pi - [ 0.160723553522293, 0.000000000000000, 0.000000000000000 ] # a* - [ 0.000000000000000, 0.063294323305506, 0.000000000000000 ] # b* - [ 0.000000000000000, 0.000000000000000, 0.154081934763712 ] # c*unit_cell: lattice: - [ 6.221863430000000, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.799205170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 6.490053500000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.318437800000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.500000000000000, 0.181562200000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.000000000000000, 0.681562200000000, 0.750000000000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.500000000000000, 0.818437800000000, 0.250000000000000 ] mass: 22.989769 reduced_to: 4 - symbol: Cl # 5 coordinates: [ 0.261293530000000, 0.318754140000000, 0.600135570000000 ] mass: 35.453000 reduced_to: 5 - symbol: Cl # 6 coordinates: [ 0.769304920000000, 0.950739390000000, 0.424774850000000 ] mass: 35.453000 reduced_to: 6 - symbol: Cl # 7 coordinates: [ 0.269304920000000, 0.549260610000000, 0.575225150000000 ] mass: 35.453000 reduced_to: 7 - symbol: Cl # 8 coordinates: [ 0.730695080000000, 0.549260610000000, 0.924774850000000 ] mass: 35.453000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.761293530000000, 0.181245860000000, 0.399864430000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.238706470000000, 0.818754140000000, 0.600135570000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.738706470000000, 0.318754140000000, 0.899864430000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.238706470000000, 0.181245860000000, 0.100135570000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.261293530000000, 0.681245860000000, 0.100135570000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.738706470000000, 0.681245860000000, 0.399864430000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.230695080000000, 0.049260610000000, 0.575225150000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.761293530000000, 0.818754140000000, 0.899864430000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.769304920000000, 0.049260610000000, 0.924774850000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.269304920000000, 0.450739390000000, 0.075225150000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.730695080000000, 0.450739390000000, 0.424774850000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.230695080000000, 0.950739390000000, 0.075225150000000 ] mass: 35.453000 reduced_to: 20 - symbol: Lu # 21 coordinates: [ 0.000000000000000, 0.071674200000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 21 - symbol: Lu # 22 coordinates: [ 0.500000000000000, 0.571674200000000, 0.250000000000000 ] mass: 174.966800 reduced_to: 22 - symbol: Lu # 23 coordinates: [ 0.000000000000000, 0.928325800000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 23 - symbol: Lu # 24 coordinates: [ 0.500000000000000, 0.428325800000000, 0.750000000000000 ] mass: 174.966800 reduced_to: 24supercell: lattice: - [ 18.665590290000001, 0.000000000000000, 0.000000000000000 ] # a - [ 0.000000000000000, 15.799205170000000, 0.000000000000000 ] # b - [ 0.000000000000000, 0.000000000000000, 12.980107000000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.000000000000000, 0.318437800000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.333333333333333, 0.318437800000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.666666666666667, 0.318437800000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.000000000000000, 0.318437800000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.333333333333333, 0.318437800000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 6 coordinates: [ 0.666666666666667, 0.318437800000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 7 coordinates: [ 0.166666666666667, 0.181562200000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 8 coordinates: [ 0.500000000000000, 0.181562200000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 9 coordinates: [ 0.833333333333333, 0.181562200000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 10 coordinates: [ 0.166666666666667, 0.181562200000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 11 coordinates: [ 0.500000000000000, 0.181562200000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 12 coordinates: [ 0.833333333333333, 0.181562200000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 7 - symbol: Na # 13 coordinates: [ 0.000000000000000, 0.681562200000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.333333333333333, 0.681562200000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.666666666666667, 0.681562200000000, 0.375000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.000000000000000, 0.681562200000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.333333333333333, 0.681562200000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 18 coordinates: [ 0.666666666666667, 0.681562200000000, 0.875000000000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 19 coordinates: [ 0.166666666666667, 0.818437800000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 20 coordinates: [ 0.500000000000000, 0.818437800000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 21 coordinates: [ 0.833333333333333, 0.818437800000000, 0.125000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 22 coordinates: [ 0.166666666666667, 0.818437800000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 23 coordinates: [ 0.500000000000000, 0.818437800000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Na # 24 coordinates: [ 0.833333333333333, 0.818437800000000, 0.625000000000000 ] mass: 22.989769 reduced_to: 19 - symbol: Cl # 25 coordinates: [ 0.087097843333333, 0.318754140000000, 0.300067785000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 26 coordinates: [ 0.420431176666667, 0.318754140000000, 0.300067785000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 27 coordinates: [ 0.753764510000000, 0.318754140000000, 0.300067785000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 28 coordinates: [ 0.087097843333333, 0.318754140000000, 0.800067785000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 29 coordinates: [ 0.420431176666667, 0.318754140000000, 0.800067785000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 30 coordinates: [ 0.753764510000000, 0.318754140000000, 0.800067785000000 ] mass: 35.453000 reduced_to: 25 - symbol: Cl # 31 coordinates: [ 0.256434973333333, 0.950739390000000, 0.212387425000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 32 coordinates: [ 0.589768306666667, 0.950739390000000, 0.212387425000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 33 coordinates: [ 0.923101640000000, 0.950739390000000, 0.212387425000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 34 coordinates: [ 0.256434973333333, 0.950739390000000, 0.712387425000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 35 coordinates: [ 0.589768306666667, 0.950739390000000, 0.712387425000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 36 coordinates: [ 0.923101640000000, 0.950739390000000, 0.712387425000000 ] mass: 35.453000 reduced_to: 31 - symbol: Cl # 37 coordinates: [ 0.089768306666667, 0.549260610000000, 0.287612575000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.423101640000000, 0.549260610000000, 0.287612575000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.756434973333333, 0.549260610000000, 0.287612575000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.089768306666667, 0.549260610000000, 0.787612575000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.423101640000000, 0.549260610000000, 0.787612575000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 42 coordinates: [ 0.756434973333333, 0.549260610000000, 0.787612575000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 43 coordinates: [ 0.243565026666667, 0.549260610000000, 0.462387425000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 44 coordinates: [ 0.576898360000000, 0.549260610000000, 0.462387425000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 45 coordinates: [ 0.910231693333333, 0.549260610000000, 0.462387425000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 46 coordinates: [ 0.243565026666667, 0.549260610000000, 0.962387425000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 47 coordinates: [ 0.576898360000000, 0.549260610000000, 0.962387425000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 48 coordinates: [ 0.910231693333333, 0.549260610000000, 0.962387425000000 ] mass: 35.453000 reduced_to: 43 - symbol: Cl # 49 coordinates: [ 0.253764510000000, 0.181245860000000, 0.199932215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.587097843333333, 0.181245860000000, 0.199932215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.920431176666667, 0.181245860000000, 0.199932215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.253764510000000, 0.181245860000000, 0.699932215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.587097843333333, 0.181245860000000, 0.699932215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 54 coordinates: [ 0.920431176666667, 0.181245860000000, 0.699932215000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 55 coordinates: [ 0.079568823333333, 0.818754140000000, 0.300067785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 56 coordinates: [ 0.412902156666667, 0.818754140000000, 0.300067785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 57 coordinates: [ 0.746235490000000, 0.818754140000000, 0.300067785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 58 coordinates: [ 0.079568823333333, 0.818754140000000, 0.800067785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 59 coordinates: [ 0.412902156666667, 0.818754140000000, 0.800067785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 60 coordinates: [ 0.746235490000000, 0.818754140000000, 0.800067785000000 ] mass: 35.453000 reduced_to: 55 - symbol: Cl # 61 coordinates: [ 0.246235490000000, 0.318754140000000, 0.449932215000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.579568823333333, 0.318754140000000, 0.449932215000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.912902156666667, 0.318754140000000, 0.449932215000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.246235490000000, 0.318754140000000, 0.949932215000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.579568823333333, 0.318754140000000, 0.949932215000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 66 coordinates: [ 0.912902156666667, 0.318754140000000, 0.949932215000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 67 coordinates: [ 0.079568823333333, 0.181245860000000, 0.050067785000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 68 coordinates: [ 0.412902156666667, 0.181245860000000, 0.050067785000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 69 coordinates: [ 0.746235490000000, 0.181245860000000, 0.050067785000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 70 coordinates: [ 0.079568823333333, 0.181245860000000, 0.550067785000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 71 coordinates: [ 0.412902156666667, 0.181245860000000, 0.550067785000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 72 coordinates: [ 0.746235490000000, 0.181245860000000, 0.550067785000000 ] mass: 35.453000 reduced_to: 67 - symbol: Cl # 73 coordinates: [ 0.087097843333333, 0.681245860000000, 0.050067785000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.420431176666667, 0.681245860000000, 0.050067785000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.753764510000000, 0.681245860000000, 0.050067785000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.087097843333333, 0.681245860000000, 0.550067785000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.420431176666667, 0.681245860000000, 0.550067785000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 78 coordinates: [ 0.753764510000000, 0.681245860000000, 0.550067785000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 79 coordinates: [ 0.246235490000000, 0.681245860000000, 0.199932215000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 80 coordinates: [ 0.579568823333333, 0.681245860000000, 0.199932215000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 81 coordinates: [ 0.912902156666667, 0.681245860000000, 0.199932215000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 82 coordinates: [ 0.246235490000000, 0.681245860000000, 0.699932215000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 83 coordinates: [ 0.579568823333333, 0.681245860000000, 0.699932215000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 84 coordinates: [ 0.912902156666667, 0.681245860000000, 0.699932215000000 ] mass: 35.453000 reduced_to: 79 - symbol: Cl # 85 coordinates: [ 0.076898360000000, 0.049260610000000, 0.287612575000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 86 coordinates: [ 0.410231693333333, 0.049260610000000, 0.287612575000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 87 coordinates: [ 0.743565026666667, 0.049260610000000, 0.287612575000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 88 coordinates: [ 0.076898360000000, 0.049260610000000, 0.787612575000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 89 coordinates: [ 0.410231693333333, 0.049260610000000, 0.787612575000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 90 coordinates: [ 0.743565026666667, 0.049260610000000, 0.787612575000000 ] mass: 35.453000 reduced_to: 85 - symbol: Cl # 91 coordinates: [ 0.253764510000000, 0.818754140000000, 0.449932215000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 92 coordinates: [ 0.587097843333333, 0.818754140000000, 0.449932215000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 93 coordinates: [ 0.920431176666667, 0.818754140000000, 0.449932215000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 94 coordinates: [ 0.253764510000000, 0.818754140000000, 0.949932215000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 95 coordinates: [ 0.587097843333333, 0.818754140000000, 0.949932215000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 96 coordinates: [ 0.920431176666667, 0.818754140000000, 0.949932215000000 ] mass: 35.453000 reduced_to: 91 - symbol: Cl # 97 coordinates: [ 0.256434973333333, 0.049260610000000, 0.462387425000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 98 coordinates: [ 0.589768306666667, 0.049260610000000, 0.462387425000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 99 coordinates: [ 0.923101640000000, 0.049260610000000, 0.462387425000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 100 coordinates: [ 0.256434973333333, 0.049260610000000, 0.962387425000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 101 coordinates: [ 0.589768306666667, 0.049260610000000, 0.962387425000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 102 coordinates: [ 0.923101640000000, 0.049260610000000, 0.962387425000000 ] mass: 35.453000 reduced_to: 97 - symbol: Cl # 103 coordinates: [ 0.089768306666667, 0.450739390000000, 0.037612575000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 104 coordinates: [ 0.423101640000000, 0.450739390000000, 0.037612575000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 105 coordinates: [ 0.756434973333333, 0.450739390000000, 0.037612575000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 106 coordinates: [ 0.089768306666667, 0.450739390000000, 0.537612575000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 107 coordinates: [ 0.423101640000000, 0.450739390000000, 0.537612575000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 108 coordinates: [ 0.756434973333333, 0.450739390000000, 0.537612575000000 ] mass: 35.453000 reduced_to: 103 - symbol: Cl # 109 coordinates: [ 0.243565026666667, 0.450739390000000, 0.212387425000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 110 coordinates: [ 0.576898360000000, 0.450739390000000, 0.212387425000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 111 coordinates: [ 0.910231693333333, 0.450739390000000, 0.212387425000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 112 coordinates: [ 0.243565026666667, 0.450739390000000, 0.712387425000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 113 coordinates: [ 0.576898360000000, 0.450739390000000, 0.712387425000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 114 coordinates: [ 0.910231693333333, 0.450739390000000, 0.712387425000000 ] mass: 35.453000 reduced_to: 109 - symbol: Cl # 115 coordinates: [ 0.076898360000000, 0.950739390000000, 0.037612575000000 ] mass: 35.453000 reduced_to: 115 - symbol: Cl # 116 coordinates: [ 0.410231693333333, 0.950739390000000, 0.037612575000000 ] mass: 35.453000 reduced_to: 115 - symbol: Cl # 117 coordinates: [ 0.743565026666667, 0.950739390000000, 0.037612575000000 ] mass: 35.453000 reduced_to: 115 - symbol: Cl # 118 coordinates: [ 0.076898360000000, 0.950739390000000, 0.537612575000000 ] mass: 35.453000 reduced_to: 115 - symbol: Cl # 119 coordinates: [ 0.410231693333333, 0.950739390000000, 0.537612575000000 ] mass: 35.453000 reduced_to: 115 - symbol: Cl # 120 coordinates: [ 0.743565026666667, 0.950739390000000, 0.537612575000000 ] mass: 35.453000 reduced_to: 115 - symbol: Lu # 121 coordinates: [ 0.000000000000000, 0.071674200000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 121 - symbol: Lu # 122 coordinates: [ 0.333333333333333, 0.071674200000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 121 - symbol: Lu # 123 coordinates: [ 0.666666666666667, 0.071674200000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 121 - symbol: Lu # 124 coordinates: [ 0.000000000000000, 0.071674200000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 121 - symbol: Lu # 125 coordinates: [ 0.333333333333333, 0.071674200000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 121 - symbol: Lu # 126 coordinates: [ 0.666666666666667, 0.071674200000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 121 - symbol: Lu # 127 coordinates: [ 0.166666666666667, 0.571674200000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 127 - symbol: Lu # 128 coordinates: [ 0.500000000000000, 0.571674200000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 127 - symbol: Lu # 129 coordinates: [ 0.833333333333333, 0.571674200000000, 0.125000000000000 ] mass: 174.966800 reduced_to: 127 - symbol: Lu # 130 coordinates: [ 0.166666666666667, 0.571674200000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 127 - symbol: Lu # 131 coordinates: [ 0.500000000000000, 0.571674200000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 127 - symbol: Lu # 132 coordinates: [ 0.833333333333333, 0.571674200000000, 0.625000000000000 ] mass: 174.966800 reduced_to: 127 - symbol: Lu # 133 coordinates: [ 0.000000000000000, 0.928325800000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 133 - symbol: Lu # 134 coordinates: [ 0.333333333333333, 0.928325800000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 133 - symbol: Lu # 135 coordinates: [ 0.666666666666667, 0.928325800000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 133 - symbol: Lu # 136 coordinates: [ 0.000000000000000, 0.928325800000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 133 - symbol: Lu # 137 coordinates: [ 0.333333333333333, 0.928325800000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 133 - symbol: Lu # 138 coordinates: [ 0.666666666666667, 0.928325800000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 133 - symbol: Lu # 139 coordinates: [ 0.166666666666667, 0.428325800000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 139 - symbol: Lu # 140 coordinates: [ 0.500000000000000, 0.428325800000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 139 - symbol: Lu # 141 coordinates: [ 0.833333333333333, 0.428325800000000, 0.375000000000000 ] mass: 174.966800 reduced_to: 139 - symbol: Lu # 142 coordinates: [ 0.166666666666667, 0.428325800000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 139 - symbol: Lu # 143 coordinates: [ 0.500000000000000, 0.428325800000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 139 - symbol: Lu # 144 coordinates: [ 0.833333333333333, 0.428325800000000, 0.875000000000000 ] mass: 174.966800 reduced_to: 139born_effective_charge:- # 1 (Na) - [ 1.190442260000000, 0.000000000000000, 0.106396270000000 ] - [ 0.000000000000000, 1.312093170000000, 0.000000000000000 ] - [ 0.069986770000000, 0.000000000000000, 1.152042810000000 ]- # 2 (Na) - [ 1.190442260000000, 0.000000000000000, -0.106396270000000 ] - [ 0.000000000000000, 1.312093170000000, 0.000000000000000 ] - [ -0.069986770000000, 0.000000000000000, 1.152042810000000 ]- # 3 (Na) - [ 1.190442260000000, 0.000000000000000, 0.106396270000000 ] - [ 0.000000000000000, 1.312093170000000, 0.000000000000000 ] - [ 0.069986770000000, 0.000000000000000, 1.152042810000000 ]- # 4 (Na) - [ 1.190442260000000, 0.000000000000000, -0.106396270000000 ] - [ 0.000000000000000, 1.312093170000000, 0.000000000000000 ] - [ -0.069986770000000, 0.000000000000000, 1.152042810000000 ]- # 5 (Cl) - [ -1.045037960000000, -0.417821670000000, -0.389531800000000 ] - [ -0.402608830000000, -1.331497680000000, -0.292379350000000 ] - [ -0.407069880000000, -0.263218660000000, -0.934707740000000 ]- # 6 (Cl) - [ -0.946639030000000, -0.318813940000000, -0.220294860000000 ] - [ -0.283449250000000, -0.989072140000000, 0.343229640000000 ] - [ -0.234655530000000, 0.409706920000000, -1.464222400000000 ]- # 7 (Cl) - [ -0.946639030000000, 0.318813940000000, 0.220294860000000 ] - [ 0.283449250000000, -0.989072140000000, 0.343229640000000 ] - [ 0.234655530000000, 0.409706920000000, -1.464222400000000 ]- # 8 (Cl) - [ -0.946639030000000, -0.318813940000000, 0.220294860000000 ] - [ -0.283449250000000, -0.989072140000000, -0.343229640000000 ] - [ 0.234655530000000, -0.409706920000000, -1.464222400000000 ]- # 9 (Cl) - [ -1.045037960000000, 0.417821670000000, 0.389531800000000 ] - [ 0.402608830000000, -1.331497680000000, -0.292379350000000 ] - [ 0.407069880000000, -0.263218660000000, -0.934707740000000 ]- # 10 (Cl) - [ -1.045037960000000, 0.417821670000000, 0.389531800000000 ] - [ 0.402608830000000, -1.331497680000000, -0.292379350000000 ] - [ 0.407069880000000, -0.263218660000000, -0.934707740000000 ]- # 11 (Cl) - [ -1.045037960000000, 0.417821670000000, -0.389531800000000 ] - [ 0.402608830000000, -1.331497680000000, 0.292379350000000 ] - [ -0.407069880000000, 0.263218660000000, -0.934707740000000 ]- # 12 (Cl) - [ -1.045037960000000, -0.417821670000000, 0.389531800000000 ] - [ -0.402608830000000, -1.331497680000000, 0.292379350000000 ] - [ 0.407069880000000, 0.263218660000000, -0.934707740000000 ]- # 13 (Cl) - [ -1.045037960000000, 0.417821670000000, -0.389531800000000 ] - [ 0.402608830000000, -1.331497680000000, 0.292379350000000 ] - [ -0.407069880000000, 0.263218660000000, -0.934707740000000 ]- # 14 (Cl) - [ -1.045037960000000, -0.417821670000000, -0.389531800000000 ] - [ -0.402608830000000, -1.331497680000000, -0.292379350000000 ] - [ -0.407069880000000, -0.263218660000000, -0.934707740000000 ]- # 15 (Cl) - [ -0.946639030000000, -0.318813940000000, -0.220294860000000 ] - [ -0.283449250000000, -0.989072140000000, 0.343229640000000 ] - [ -0.234655530000000, 0.409706920000000, -1.464222400000000 ]- # 16 (Cl) - [ -1.045037960000000, -0.417821670000000, 0.389531800000000 ] - [ -0.402608830000000, -1.331497680000000, 0.292379350000000 ] - [ 0.407069880000000, 0.263218660000000, -0.934707740000000 ]- # 17 (Cl) - [ -0.946639030000000, 0.318813940000000, -0.220294860000000 ] - [ 0.283449250000000, -0.989072140000000, -0.343229640000000 ] - [ -0.234655530000000, -0.409706920000000, -1.464222400000000 ]- # 18 (Cl) - [ -0.946639030000000, -0.318813940000000, 0.220294860000000 ] - [ -0.283449250000000, -0.989072140000000, -0.343229640000000 ] - [ 0.234655530000000, -0.409706920000000, -1.464222400000000 ]- # 19 (Cl) - [ -0.946639030000000, 0.318813940000000, 0.220294860000000 ] - [ 0.283449250000000, -0.989072140000000, 0.343229640000000 ] - [ 0.234655530000000, 0.409706920000000, -1.464222400000000 ]- # 20 (Cl) - [ -0.946639030000000, 0.318813940000000, -0.220294860000000 ] - [ 0.283449250000000, -0.989072140000000, -0.343229640000000 ] - [ -0.234655530000000, -0.409706920000000, -1.464222400000000 ]- # 21 (Lu) - [ 2.792911720000000, 0.000000000000000, -0.177736900000000 ] - [ 0.000000000000000, 3.329046480000000, 0.000000000000000 ] - [ -0.186108290000000, 0.000000000000000, 3.645817470000000 ]- # 22 (Lu) - [ 2.792911720000000, 0.000000000000000, 0.177736900000000 ] - [ 0.000000000000000, 3.329046480000000, 0.000000000000000 ] - [ 0.186108290000000, 0.000000000000000, 3.645817470000000 ]- # 23 (Lu) - [ 2.792911720000000, 0.000000000000000, -0.177736900000000 ] - [ 0.000000000000000, 3.329046480000000, 0.000000000000000 ] - [ -0.186108290000000, 0.000000000000000, 3.645817470000000 ]- # 24 (Lu) - [ 2.792911720000000, 0.000000000000000, 0.177736900000000 ] - [ 0.000000000000000, 3.329046480000000, 0.000000000000000 ] - [ 0.186108290000000, 0.000000000000000, 3.645817470000000 ]dielectric_constant: - [ 2.746651710000000, 0.000000000000000, 0.000000000000000 ] - [ 0.000000000000000, 2.863846180000000, 0.000000000000000 ] - [ 0.000000000000000, 0.000000000000000, 2.918333350000000 ]displacements:- atom: 1 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0147155800000000, 0.0000959200000000, -0.0027976300000000 ] - [ 0.0008000100000000, 0.0000327800000000, 0.0000205000000000 ] - [ 0.0001249600000000, 0.0000985100000000, 0.0000457000000000 ] - [ -0.0007068200000000, 0.0001173000000000, 0.0000184500000000 ] - [ 0.0006404800000000, 0.0000346500000000, 0.0000879800000000 ] - [ -0.0000714700000000, 0.0001247600000000, 0.0000971100000000 ] - [ -0.0001162500000000, -0.0007989300000000, 0.0003928000000000 ] - [ 0.0002568000000000, -0.0001175700000000, -0.0000307700000000 ] - [ 0.0006085400000000, 0.0002177000000000, -0.0005548000000000 ] - [ -0.0001223500000000, -0.0003354300000000, -0.0005488100000000 ] - [ 0.0002506000000000, -0.0001141700000000, -0.0000246100000000 ] - [ 0.0006163400000000, 0.0006812200000000, 0.0004209700000000 ] - [ -0.0004891500000000, -0.0001050900000000, -0.0000329800000000 ] - [ 0.0005693800000000, 0.0000260100000000, 0.0000516300000000 ] - [ -0.0001337400000000, -0.0001848600000000, -0.0000260000000000 ] - [ -0.0004863000000000, -0.0001228000000000, -0.0000456100000000 ] - [ 0.0005653400000000, 0.0000474900000000, -0.0000591100000000 ] - [ -0.0001329400000000, -0.0001624900000000, 0.0000544600000000 ] - [ -0.0004171700000000, 0.0002014900000000, 0.0000134700000000 ] - [ 0.0001948800000000, 0.0001185300000000, 0.0000074200000000 ] - [ 0.0003118500000000, -0.0000734200000000, 0.0000298900000000 ] - [ -0.0004344300000000, 0.0001449100000000, 0.0000001000000000 ] - [ 0.0001683800000000, 0.0001116300000000, -0.0000182400000000 ] - [ 0.0002861200000000, -0.0000205700000000, 0.0000113900000000 ] - [ 0.0021738300000000, -0.0014874200000000, 0.0024288000000000 ] - [ 0.0002013900000000, -0.0004841200000000, -0.0005201000000000 ] - [ 0.0001889800000000, -0.0004289000000000, -0.0001407800000000 ] - [ 0.0009251500000000, -0.0001498000000000, 0.0002855500000000 ] - [ 0.0002002200000000, -0.0004466800000000, -0.0004741500000000 ] - [ 0.0000147600000000, -0.0005127100000000, -0.0008134200000000 ] - [ 0.0004201900000000, -0.0000329900000000, -0.0008691500000000 ] - [ 0.0002312300000000, -0.0001825800000000, -0.0007301000000000 ] - [ 0.0009295400000000, -0.0000810100000000, -0.0008083600000000 ] - [ 0.0004436300000000, -0.0001234800000000, -0.0007714000000000 ] - [ 0.0003049700000000, -0.0001618300000000, -0.0008475500000000 ] - [ 0.0007255400000000, -0.0000608700000000, -0.0007453000000000 ] - [ 0.0007656100000000, -0.0004744400000000, 0.0005422600000000 ] - [ 0.0002735000000000, 0.0001469500000000, 0.0008486300000000 ] - [ 0.0000053300000000, 0.0003675400000000, 0.0010169600000000 ] - [ 0.0006141300000000, -0.0002017400000000, 0.0011297300000000 ] - [ 0.0002744900000000, 0.0001679600000000, 0.0008372800000000 ] - [ 0.0003170500000000, 0.0004811300000000, 0.0004483900000000 ] - [ -0.0006697400000000, -0.0002997200000000, -0.0010961500000000 ] - [ -0.0006960500000000, 0.0000036600000000, -0.0007245800000000 ] - [ -0.0002677200000000, 0.0004026500000000, -0.0004410800000000 ] - [ -0.0009881100000000, -0.0002217800000000, -0.0005986800000000 ] - [ -0.0007439400000000, -0.0000073100000000, -0.0007538500000000 ] - [ -0.0000869000000000, 0.0006404200000000, -0.0010403600000000 ] - [ 0.0000550600000000, 0.0008185200000000, 0.0005203400000000 ] - [ 0.0002949700000000, 0.0004330100000000, 0.0005100000000000 ] - [ 0.0047071200000000, 0.0016107700000000, -0.0018690000000000 ] - [ 0.0003712900000000, 0.0005429900000000, 0.0005055700000000 ] - [ 0.0003850200000000, 0.0004180800000000, 0.0003874900000000 ] - [ 0.0008827700000000, 0.0000478700000000, 0.0001518400000000 ] - [ -0.0002013500000000, -0.0004876500000000, -0.0005017100000000 ] - [ -0.0006688800000000, -0.0003600300000000, -0.0003240800000000 ] - [ -0.0005964600000000, -0.0003219500000000, -0.0002936700000000 ] - [ -0.0002680600000000, -0.0005085700000000, -0.0004333400000000 ] - [ -0.0007194400000000, -0.0003588700000000, -0.0003458500000000 ] - [ -0.0005178100000000, -0.0003465600000000, -0.0004276100000000 ] - [ -0.0010439400000000, -0.0002078900000000, -0.0000508200000000 ] - [ -0.0006957900000000, -0.0002511100000000, 0.0002790400000000 ] - [ -0.0001264000000000, -0.0006261500000000, 0.0009686700000000 ] - [ -0.0009271600000000, -0.0003022100000000, 0.0006520500000000 ] - [ -0.0007384300000000, -0.0002451300000000, 0.0002915100000000 ] - [ 0.0011105500000000, 0.0006976100000000, 0.0031246200000000 ] - [ 0.0037911100000000, -0.0009541700000000, -0.0026891600000000 ] - [ -0.0007583100000000, 0.0003954800000000, -0.0002502600000000 ] - [ -0.0009567600000000, -0.0000292100000000, -0.0001726000000000 ] - [ -0.0000890200000000, 0.0006888100000000, -0.0006566300000000 ] - [ -0.0006342400000000, 0.0003881600000000, -0.0003771200000000 ] - [ -0.0006659800000000, 0.0002449400000000, -0.0003274400000000 ] - [ 0.0008855100000000, -0.0002492500000000, -0.0002961700000000 ] - [ 0.0001762700000000, 0.0004294600000000, -0.0004761200000000 ] - [ 0.0002487000000000, 0.0008523600000000, -0.0006228400000000 ] - [ 0.0007558600000000, 0.0001809100000000, -0.0002315100000000 ] - [ 0.0002592400000000, 0.0004358500000000, -0.0004502500000000 ] - [ 0.0004649000000000, 0.0005327100000000, -0.0003986800000000 ] - [ -0.0008528000000000, -0.0001087600000000, 0.0001642400000000 ] - [ -0.0006991800000000, 0.0002891300000000, 0.0003626700000000 ] - [ -0.0001568200000000, 0.0010159700000000, 0.0004987100000000 ] - [ -0.0006343500000000, 0.0001995700000000, 0.0003632900000000 ] - [ -0.0006291700000000, 0.0003077700000000, 0.0002822300000000 ] - [ -0.0002768500000000, 0.0006131400000000, 0.0004868400000000 ] - [ -0.0000226600000000, 0.0003183700000000, 0.0007397700000000 ] - [ -0.0005635200000000, 0.0001140100000000, 0.0006932400000000 ] - [ -0.0006474400000000, -0.0000493700000000, 0.0008402100000000 ] - [ -0.0002451100000000, 0.0002149900000000, 0.0009716500000000 ] - [ -0.0005405900000000, 0.0000377500000000, 0.0007716500000000 ] - [ -0.0005420100000000, -0.0000027000000000, 0.0007475300000000 ] - [ 0.0005070300000000, -0.0004503400000000, 0.0004025900000000 ] - [ 0.0003660700000000, -0.0004577800000000, 0.0004629100000000 ] - [ 0.0006676000000000, -0.0002604800000000, 0.0003828800000000 ] - [ 0.0004276700000000, -0.0004641700000000, 0.0004002600000000 ] - [ 0.0003582400000000, -0.0004464600000000, 0.0003903600000000 ] - [ 0.0007560600000000, -0.0002599100000000, 0.0002521200000000 ] - [ 0.0003955200000000, 0.0001312600000000, -0.0008302900000000 ] - [ 0.0003068800000000, 0.0001169300000000, -0.0008217700000000 ] - [ 0.0008191500000000, -0.0000556400000000, -0.0006403100000000 ] - [ 0.0002818200000000, 0.0002294800000000, -0.0007229200000000 ] - [ 0.0002644400000000, 0.0000798400000000, -0.0008905500000000 ] - [ 0.0010628100000000, -0.0001353400000000, -0.0008169900000000 ] - [ 0.0006248400000000, 0.0010085400000000, 0.0002722100000000 ] - [ 0.0002171800000000, -0.0001799200000000, 0.0008757500000000 ] - [ 0.0002291500000000, 0.0001461700000000, 0.0007925200000000 ] - [ 0.0006138500000000, -0.0003080600000000, 0.0003096700000000 ] - [ 0.0003132100000000, -0.0001441300000000, 0.0008281100000000 ] - [ 0.0003254900000000, 0.0000748100000000, 0.0011314000000000 ] - [ -0.0007706300000000, -0.0003280200000000, -0.0008168100000000 ] - [ -0.0007677500000000, -0.0000180700000000, -0.0006924000000000 ] - [ -0.0002839000000000, -0.0011525800000000, -0.0012649800000000 ] - [ -0.0006402700000000, -0.0001808500000000, -0.0004087200000000 ] - [ -0.0007094600000000, 0.0000019000000000, -0.0007598400000000 ] - [ -0.0002255400000000, 0.0001833400000000, -0.0012728500000000 ] - [ -0.0001426500000000, -0.0000524500000000, 0.0007500000000000 ] - [ -0.0006187800000000, 0.0000362500000000, 0.0008319000000000 ] - [ -0.0004908300000000, -0.0001154100000000, 0.0007121100000000 ] - [ -0.0003465300000000, -0.0001516500000000, 0.0008487100000000 ] - [ -0.0005391600000000, -0.0000495000000000, 0.0007605000000000 ] - [ -0.0005012600000000, -0.0000994900000000, 0.0008043100000000 ] - [ -0.0050971700000000, -0.0002743600000000, 0.0023825900000000 ] - [ 0.0006952100000000, -0.0008189000000000, -0.0001222200000000 ] - [ 0.0006789000000000, 0.0002424200000000, -0.0001075100000000 ] - [ -0.0009781200000000, -0.0003131300000000, -0.0000095800000000 ] - [ 0.0003447700000000, -0.0005039100000000, -0.0000323400000000 ] - [ 0.0003129700000000, -0.0001191100000000, -0.0000437300000000 ] - [ 0.0009446800000000, 0.0020563900000000, 0.0008241700000000 ] - [ 0.0006765700000000, -0.0003139800000000, 0.0000444900000000 ] - [ 0.0009932600000000, -0.0026688100000000, 0.0008435600000000 ] - [ -0.0001435600000000, 0.0003279100000000, 0.0000652100000000 ] - [ 0.0005480500000000, -0.0002989700000000, 0.0000155200000000 ] - [ -0.0001121500000000, -0.0008837100000000, 0.0000441800000000 ] - [ -0.0007557000000000, 0.0003344000000000, 0.0000479200000000 ] - [ 0.0002773200000000, 0.0001998200000000, 0.0000649300000000 ] - [ 0.0003007500000000, 0.0004364000000000, -0.0001534700000000 ] - [ -0.0007459700000000, 0.0002577700000000, 0.0000474800000000 ] - [ 0.0003213000000000, 0.0001488700000000, -0.0001701900000000 ] - [ 0.0002585200000000, 0.0003915400000000, 0.0000384000000000 ] - [ 0.0016692900000000, 0.0026569400000000, 0.0017688800000000 ] - [ 0.0007436400000000, 0.0003087500000000, 0.0000311800000000 ] - [ 0.0010240600000000, 0.0002025500000000, -0.0025260400000000 ] - [ 0.0009894300000000, 0.0003965000000000, -0.0025172400000000 ] - [ 0.0007350700000000, 0.0002931700000000, 0.0000223200000000 ] - [ 0.0017241900000000, -0.0020459600000000, 0.0017774300000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0180685400000000, 0.0000000000000000 ] - [ 0.0003924900000000, -0.0002244800000000, 0.0000115100000000 ] - [ -0.0003924900000000, -0.0002244800000000, -0.0000115100000000 ] - [ 0.0000000000000000, -0.0001620000000000, 0.0000000000000000 ] - [ 0.0004002900000000, -0.0000820700000000, -0.0000078700000000 ] - [ -0.0004002900000000, -0.0000820700000000, 0.0000078700000000 ] - [ -0.0006435300000000, -0.0004508900000000, -0.0003326600000000 ] - [ 0.0000053900000000, -0.0002167700000000, -0.0000351400000000 ] - [ 0.0011052100000000, -0.0004424300000000, -0.0009476700000000 ] - [ -0.0011052100000000, -0.0004424300000000, 0.0009476700000000 ] - [ -0.0000053900000000, -0.0002167700000000, 0.0000351400000000 ] - [ 0.0006435300000000, -0.0004508900000000, 0.0003326600000000 ] - [ 0.0000099700000000, 0.0003728400000000, 0.0001830200000000 ] - [ 0.0004401200000000, 0.0000567600000000, 0.0000828600000000 ] - [ -0.0004649700000000, 0.0001578700000000, 0.0000818300000000 ] - [ -0.0000099700000000, 0.0003728400000000, -0.0001830200000000 ] - [ 0.0004649700000000, 0.0001578700000000, -0.0000818300000000 ] - [ -0.0004401200000000, 0.0000567600000000, -0.0000828600000000 ] - [ -0.0005051000000000, 0.0005969300000000, -0.0000308800000000 ] - [ 0.0000000000000000, 0.0002634300000000, 0.0000000000000000 ] - [ 0.0005051000000000, 0.0005969300000000, 0.0000308800000000 ] - [ -0.0004448500000000, 0.0002990900000000, 0.0000157300000000 ] - [ 0.0000000000000000, 0.0002071900000000, 0.0000000000000000 ] - [ 0.0004448500000000, 0.0002990900000000, -0.0000157300000000 ] - [ 0.0005016500000000, 0.0005441500000000, -0.0005214900000000 ] - [ 0.0004906400000000, -0.0002305400000000, -0.0003889900000000 ] - [ 0.0008353500000000, 0.0004344900000000, -0.0002710500000000 ] - [ 0.0007878500000000, 0.0004636600000000, -0.0000965100000000 ] - [ 0.0004464700000000, -0.0002466400000000, -0.0003669300000000 ] - [ 0.0006680800000000, -0.0000986000000000, -0.0002784800000000 ] - [ 0.0005705800000000, -0.0001278100000000, -0.0006830800000000 ] - [ 0.0003173900000000, -0.0001691300000000, -0.0007603000000000 ] - [ 0.0002616100000000, -0.0010966200000000, -0.0002158400000000 ] - [ 0.0005141800000000, -0.0001053600000000, -0.0007960100000000 ] - [ 0.0003748400000000, -0.0001212000000000, -0.0008192500000000 ] - [ 0.0004260800000000, -0.0001804100000000, -0.0009548200000000 ] - [ 0.0000782500000000, 0.0000893000000000, 0.0003587400000000 ] - [ 0.0004763800000000, 0.0000833600000000, 0.0007859800000000 ] - [ 0.0011718200000000, -0.0002469600000000, 0.0004564300000000 ] - [ 0.0003338200000000, -0.0000469300000000, 0.0012286300000000 ] - [ 0.0004433000000000, 0.0000924300000000, 0.0008079800000000 ] - [ 0.0005235400000000, 0.0001352700000000, 0.0007585900000000 ] - [ -0.0005235400000000, 0.0001352700000000, -0.0007585900000000 ] - [ -0.0004433000000000, 0.0000924300000000, -0.0008079800000000 ] - [ -0.0003338200000000, -0.0000469300000000, -0.0012286300000000 ] - [ -0.0011718200000000, -0.0002469600000000, -0.0004564300000000 ] - [ -0.0004763800000000, 0.0000833600000000, -0.0007859800000000 ] - [ -0.0000782500000000, 0.0000893000000000, -0.0003587400000000 ] - [ 0.0008210300000000, 0.0003912800000000, 0.0003502500000000 ] - [ 0.0003986700000000, 0.0005310600000000, 0.0004577300000000 ] - [ 0.0032335700000000, 0.0037795200000000, -0.0010849000000000 ] - [ 0.0005701400000000, 0.0004667100000000, 0.0003722300000000 ] - [ 0.0004603000000000, 0.0004790200000000, 0.0004111700000000 ] - [ 0.0003829000000000, 0.0005908100000000, 0.0004067400000000 ] - [ -0.0002901600000000, -0.0008845600000000, -0.0004550200000000 ] - [ -0.0004547900000000, -0.0005381600000000, -0.0003982000000000 ] - [ -0.0004969800000000, -0.0005944600000000, -0.0003732300000000 ] - [ -0.0002625400000000, -0.0008171600000000, -0.0005946700000000 ] - [ -0.0004637800000000, -0.0005413900000000, -0.0004536600000000 ] - [ -0.0004977700000000, -0.0005282200000000, -0.0004347600000000 ] - [ -0.0006680800000000, -0.0000986000000000, 0.0002784800000000 ] - [ -0.0004464700000000, -0.0002466400000000, 0.0003669300000000 ] - [ -0.0007878500000000, 0.0004636600000000, 0.0000965100000000 ] - [ -0.0008353500000000, 0.0004344900000000, 0.0002710500000000 ] - [ -0.0004906400000000, -0.0002305400000000, 0.0003889900000000 ] - [ -0.0005016500000000, 0.0005441500000000, 0.0005214900000000 ] - [ -0.0032335700000000, 0.0037795200000000, 0.0010849000000000 ] - [ -0.0003986700000000, 0.0005310600000000, -0.0004577300000000 ] - [ -0.0008210300000000, 0.0003912800000000, -0.0003502500000000 ] - [ -0.0003829000000000, 0.0005908100000000, -0.0004067400000000 ] - [ -0.0004603000000000, 0.0004790200000000, -0.0004111700000000 ] - [ -0.0005701400000000, 0.0004667100000000, -0.0003722300000000 ] - [ 0.0005782100000000, -0.0003131700000000, -0.0003126500000000 ] - [ 0.0004099700000000, 0.0002727100000000, -0.0004201000000000 ] - [ 0.0009775700000000, -0.0002022700000000, -0.0001204300000000 ] - [ 0.0005395200000000, 0.0001824900000000, -0.0003401700000000 ] - [ 0.0004492500000000, 0.0002872700000000, -0.0003633200000000 ] - [ 0.0006056100000000, 0.0001733100000000, -0.0003863400000000 ] - [ -0.0009775700000000, -0.0002022700000000, 0.0001204300000000 ] - [ -0.0004099700000000, 0.0002727100000000, 0.0004201000000000 ] - [ -0.0005782100000000, -0.0003131700000000, 0.0003126500000000 ] - [ -0.0006056100000000, 0.0001733100000000, 0.0003863400000000 ] - [ -0.0004492500000000, 0.0002872700000000, 0.0003633200000000 ] - [ -0.0005395200000000, 0.0001824900000000, 0.0003401700000000 ] - [ -0.0002972200000000, -0.0006561100000000, 0.0016783300000000 ] - [ -0.0003374300000000, 0.0000366700000000, 0.0008752200000000 ] - [ -0.0007735200000000, -0.0001522000000000, 0.0007884400000000 ] - [ -0.0006401500000000, -0.0000533800000000, 0.0005084000000000 ] - [ -0.0003866500000000, 0.0000629400000000, 0.0007754600000000 ] - [ -0.0005645300000000, 0.0000080800000000, 0.0007240900000000 ] - [ 0.0004977700000000, -0.0005282200000000, 0.0004347600000000 ] - [ 0.0004637800000000, -0.0005413900000000, 0.0004536600000000 ] - [ 0.0002625400000000, -0.0008171600000000, 0.0005946700000000 ] - [ 0.0004969800000000, -0.0005944600000000, 0.0003732300000000 ] - [ 0.0004547900000000, -0.0005381600000000, 0.0003982000000000 ] - [ 0.0002901600000000, -0.0008845600000000, 0.0004550200000000 ] - [ 0.0005645300000000, 0.0000080800000000, -0.0007240900000000 ] - [ 0.0003866500000000, 0.0000629400000000, -0.0007754600000000 ] - [ 0.0006401500000000, -0.0000533800000000, -0.0005084000000000 ] - [ 0.0007735200000000, -0.0001522000000000, -0.0007884400000000 ] - [ 0.0003374300000000, 0.0000366700000000, -0.0008752200000000 ] - [ 0.0002972200000000, -0.0006561100000000, -0.0016783300000000 ] - [ 0.0005998800000000, 0.0018279400000000, 0.0004484800000000 ] - [ 0.0004580700000000, -0.0000588300000000, 0.0008153400000000 ] - [ 0.0007713500000000, 0.0001717400000000, 0.0011471700000000 ] - [ 0.0004205000000000, 0.0000268600000000, 0.0007687400000000 ] - [ 0.0005051300000000, -0.0000419900000000, 0.0007936400000000 ] - [ 0.0007226200000000, -0.0001008800000000, 0.0003629400000000 ] - [ -0.0007713500000000, 0.0001717400000000, -0.0011471700000000 ] - [ -0.0004580700000000, -0.0000588300000000, -0.0008153400000000 ] - [ -0.0005998800000000, 0.0018279400000000, -0.0004484800000000 ] - [ -0.0007226200000000, -0.0001008800000000, -0.0003629400000000 ] - [ -0.0005051300000000, -0.0000419900000000, -0.0007936400000000 ] - [ -0.0004205000000000, 0.0000268600000000, -0.0007687400000000 ] - [ -0.0002616100000000, -0.0010966200000000, 0.0002158400000000 ] - [ -0.0003173900000000, -0.0001691300000000, 0.0007603000000000 ] - [ -0.0005705800000000, -0.0001278100000000, 0.0006830800000000 ] - [ -0.0004260800000000, -0.0001804100000000, 0.0009548200000000 ] - [ -0.0003748400000000, -0.0001212000000000, 0.0008192500000000 ] - [ -0.0005141800000000, -0.0001053600000000, 0.0007960100000000 ] - [ 0.0000000000000000, 0.0074106700000000, 0.0000000000000000 ] - [ -0.0005429700000000, -0.0001773100000000, -0.0000519400000000 ] - [ 0.0005429700000000, -0.0001773100000000, 0.0000519400000000 ] - [ 0.0000000000000000, -0.0006557000000000, 0.0000000000000000 ] - [ -0.0001372400000000, -0.0004207800000000, 0.0000041400000000 ] - [ 0.0001372400000000, -0.0004207800000000, -0.0000041400000000 ] - [ 0.0018636500000000, 0.0020048100000000, 0.0010954400000000 ] - [ 0.0000000000000000, -0.0002584800000000, 0.0000000000000000 ] - [ -0.0018636500000000, 0.0020048100000000, -0.0010954400000000 ] - [ 0.0001373200000000, 0.0000291600000000, -0.0002712300000000 ] - [ 0.0000000000000000, -0.0001993600000000, 0.0000000000000000 ] - [ -0.0001373200000000, 0.0000291600000000, 0.0002712300000000 ] - [ -0.0000254000000000, 0.0016529000000000, -0.0008601700000000 ] - [ -0.0001480000000000, 0.0006070000000000, -0.0001175500000000 ] - [ 0.0002101400000000, 0.0007259900000000, -0.0001464000000000 ] - [ 0.0000254000000000, 0.0016529000000000, 0.0008601700000000 ] - [ -0.0002101400000000, 0.0007259900000000, 0.0001464000000000 ] - [ 0.0001480000000000, 0.0006070000000000, 0.0001175500000000 ] - [ 0.0003432700000000, -0.0006322100000000, 0.0007005400000000 ] - [ -0.0000260000000000, 0.0000997500000000, 0.0000393600000000 ] - [ -0.0015629300000000, -0.0012028300000000, 0.0027388700000000 ] - [ 0.0015629300000000, -0.0012028300000000, -0.0027388700000000 ] - [ 0.0000260000000000, 0.0000997500000000, -0.0000393600000000 ] - [ -0.0003432700000000, -0.0006322100000000, -0.0007005400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0185076100000000, 0.0000000000000000 ] - [ 0.0003122500000000, 0.0003539000000000, -0.0000379400000000 ] - [ -0.0003122500000000, 0.0003539000000000, 0.0000379400000000 ] - [ 0.0000000000000000, 0.0003656000000000, 0.0000000000000000 ] - [ 0.0003093500000000, 0.0002148100000000, 0.0000001400000000 ] - [ -0.0003093500000000, 0.0002148100000000, -0.0000001400000000 ] - [ -0.0000917100000000, 0.0003431800000000, 0.0003063000000000 ] - [ 0.0000000400000000, 0.0000062500000000, 0.0000220100000000 ] - [ -0.0003669600000000, 0.0003531800000000, 0.0009403800000000 ] - [ 0.0003669600000000, 0.0003531800000000, -0.0009403800000000 ] - [ -0.0000000400000000, 0.0000062500000000, -0.0000220100000000 ] - [ 0.0000917100000000, 0.0003431800000000, -0.0003063000000000 ] - [ -0.0000123900000000, -0.0005653100000000, -0.0001662300000000 ] - [ 0.0002610800000000, -0.0001833800000000, -0.0000860000000000 ] - [ -0.0002309100000000, -0.0002821300000000, -0.0000499800000000 ] - [ 0.0000123900000000, -0.0005653100000000, 0.0001662300000000 ] - [ 0.0002309100000000, -0.0002821300000000, 0.0000499800000000 ] - [ -0.0002610800000000, -0.0001833800000000, 0.0000860000000000 ] - [ -0.0002242200000000, -0.0004710400000000, 0.0000146700000000 ] - [ 0.0000000000000000, -0.0000660400000000, 0.0000000000000000 ] - [ 0.0002242200000000, -0.0004710400000000, -0.0000146700000000 ] - [ -0.0002809400000000, -0.0001905200000000, -0.0000221600000000 ] - [ 0.0000000000000000, 0.0000068300000000, 0.0000000000000000 ] - [ 0.0002809400000000, -0.0001905200000000, 0.0000221600000000 ] - [ 0.0005456300000000, -0.0012903600000000, -0.0002767000000000 ] - [ 0.0004918600000000, -0.0004499000000000, -0.0003969300000000 ] - [ 0.0003220600000000, -0.0011162600000000, -0.0004863300000000 ] - [ 0.0003114400000000, -0.0012031200000000, -0.0005680300000000 ] - [ 0.0004878500000000, -0.0004150700000000, -0.0003519600000000 ] - [ 0.0004375800000000, -0.0005870000000000, -0.0004560700000000 ] - [ 0.0003565400000000, -0.0000094500000000, -0.0008861100000000 ] - [ 0.0005460400000000, 0.0000319700000000, -0.0007962900000000 ] - [ 0.0008307400000000, 0.0009772100000000, -0.0013299000000000 ] - [ 0.0004388800000000, -0.0000920100000000, -0.0007658600000000 ] - [ 0.0004895900000000, -0.0000688100000000, -0.0007727900000000 ] - [ 0.0006683800000000, -0.0000115000000000, -0.0006265000000000 ] - [ 0.0007961400000000, 0.0000673800000000, 0.0012091300000000 ] - [ 0.0005540800000000, 0.0000421000000000, 0.0007964800000000 ] - [ -0.0001673200000000, 0.0003806300000000, 0.0011386300000000 ] - [ 0.0005607700000000, 0.0002354600000000, 0.0003325200000000 ] - [ 0.0005482900000000, 0.0000628100000000, 0.0007539200000000 ] - [ 0.0004821700000000, 0.0000280500000000, 0.0007806800000000 ] - [ -0.0004821700000000, 0.0000280500000000, -0.0007806800000000 ] - [ -0.0005482900000000, 0.0000628100000000, -0.0007539200000000 ] - [ -0.0005607700000000, 0.0002354600000000, -0.0003325200000000 ] - [ 0.0001673200000000, 0.0003806300000000, -0.0011386300000000 ] - [ -0.0005540800000000, 0.0000421000000000, -0.0007964800000000 ] - [ -0.0007961400000000, 0.0000673800000000, -0.0012091300000000 ] - [ 0.0002397800000000, 0.0003439500000000, 0.0003207100000000 ] - [ 0.0006943100000000, 0.0002500200000000, 0.0002707800000000 ] - [ -0.0023625500000000, -0.0032739000000000, 0.0019148300000000 ] - [ 0.0005046500000000, 0.0002634900000000, 0.0004184700000000 ] - [ 0.0006143700000000, 0.0002759800000000, 0.0003279700000000 ] - [ 0.0006355400000000, 0.0000832300000000, 0.0003653500000000 ] - [ -0.0007148600000000, 0.0001936000000000, -0.0002656800000000 ] - [ -0.0006170700000000, -0.0002245800000000, -0.0003013000000000 ] - [ -0.0005686700000000, -0.0001399700000000, -0.0002975900000000 ] - [ -0.0007262100000000, 0.0001135700000000, -0.0001903400000000 ] - [ -0.0006663900000000, -0.0002224400000000, -0.0003119300000000 ] - [ -0.0005668800000000, -0.0002103400000000, -0.0003523600000000 ] - [ -0.0004375800000000, -0.0005870000000000, 0.0004560700000000 ] - [ -0.0004878500000000, -0.0004150700000000, 0.0003519600000000 ] - [ -0.0003114400000000, -0.0012031200000000, 0.0005680300000000 ] - [ -0.0003220600000000, -0.0011162600000000, 0.0004863300000000 ] - [ -0.0004918600000000, -0.0004499000000000, 0.0003969300000000 ] - [ -0.0005456300000000, -0.0012903600000000, 0.0002767000000000 ] - [ 0.0023625500000000, -0.0032739000000000, -0.0019148300000000 ] - [ -0.0006943100000000, 0.0002500200000000, -0.0002707800000000 ] - [ -0.0002397800000000, 0.0003439500000000, -0.0003207100000000 ] - [ -0.0006355400000000, 0.0000832300000000, -0.0003653500000000 ] - [ -0.0006143700000000, 0.0002759800000000, -0.0003279700000000 ] - [ -0.0005046500000000, 0.0002634900000000, -0.0004184700000000 ] - [ 0.0005115000000000, 0.0010403200000000, -0.0004482600000000 ] - [ 0.0005145200000000, 0.0003940000000000, -0.0003774100000000 ] - [ 0.0001585600000000, 0.0009082100000000, -0.0006346500000000 ] - [ 0.0005337300000000, 0.0005789100000000, -0.0003471600000000 ] - [ 0.0004819000000000, 0.0004066200000000, -0.0003477700000000 ] - [ 0.0005488200000000, 0.0005137400000000, -0.0003498300000000 ] - [ -0.0001585600000000, 0.0009082100000000, 0.0006346500000000 ] - [ -0.0005145200000000, 0.0003940000000000, 0.0003774100000000 ] - [ -0.0005115000000000, 0.0010403200000000, 0.0004482600000000 ] - [ -0.0005488200000000, 0.0005137400000000, 0.0003498300000000 ] - [ -0.0004819000000000, 0.0004066200000000, 0.0003477700000000 ] - [ -0.0005337300000000, 0.0005789100000000, 0.0003471600000000 ] - [ -0.0008044500000000, 0.0008187900000000, -0.0001268300000000 ] - [ -0.0005074600000000, 0.0001364900000000, 0.0007000800000000 ] - [ -0.0001755400000000, 0.0003095300000000, 0.0007665000000000 ] - [ -0.0004438200000000, 0.0001891700000000, 0.0010814200000000 ] - [ -0.0004846900000000, 0.0000742800000000, 0.0008121800000000 ] - [ -0.0003857900000000, 0.0001073100000000, 0.0008420900000000 ] - [ 0.0005668800000000, -0.0002103400000000, 0.0003523600000000 ] - [ 0.0006663900000000, -0.0002224400000000, 0.0003119300000000 ] - [ 0.0007262100000000, 0.0001135700000000, 0.0001903400000000 ] - [ 0.0005686700000000, -0.0001399700000000, 0.0002975900000000 ] - [ 0.0006170700000000, -0.0002245800000000, 0.0003013000000000 ] - [ 0.0007148600000000, 0.0001936000000000, 0.0002656800000000 ] - [ 0.0003857900000000, 0.0001073100000000, -0.0008420900000000 ] - [ 0.0004846900000000, 0.0000742800000000, -0.0008121800000000 ] - [ 0.0004438200000000, 0.0001891700000000, -0.0010814200000000 ] - [ 0.0001755400000000, 0.0003095300000000, -0.0007665000000000 ] - [ 0.0005074600000000, 0.0001364900000000, -0.0007000800000000 ] - [ 0.0008044500000000, 0.0008187900000000, 0.0001268300000000 ] - [ 0.0003824000000000, -0.0019270800000000, 0.0010597400000000 ] - [ 0.0005463800000000, -0.0001194500000000, 0.0007509300000000 ] - [ 0.0002339800000000, -0.0003316000000000, 0.0004510500000000 ] - [ 0.0004388000000000, -0.0001416100000000, 0.0008084300000000 ] - [ 0.0005345600000000, -0.0000799100000000, 0.0007744300000000 ] - [ 0.0002611700000000, 0.0000005000000000, 0.0011703300000000 ] - [ -0.0002339800000000, -0.0003316000000000, -0.0004510500000000 ] - [ -0.0005463800000000, -0.0001194500000000, -0.0007509300000000 ] - [ -0.0003824000000000, -0.0019270800000000, -0.0010597400000000 ] - [ -0.0002611700000000, 0.0000005000000000, -0.0011703300000000 ] - [ -0.0005345600000000, -0.0000799100000000, -0.0007744300000000 ] - [ -0.0004388000000000, -0.0001416100000000, -0.0008084300000000 ] - [ -0.0008307400000000, 0.0009772100000000, 0.0013299000000000 ] - [ -0.0005460400000000, 0.0000319700000000, 0.0007962900000000 ] - [ -0.0003565400000000, -0.0000094500000000, 0.0008861100000000 ] - [ -0.0006683800000000, -0.0000115000000000, 0.0006265000000000 ] - [ -0.0004895900000000, -0.0000688100000000, 0.0007727900000000 ] - [ -0.0004388800000000, -0.0000920100000000, 0.0007658600000000 ] - [ 0.0000000000000000, -0.0080417900000000, 0.0000000000000000 ] - [ 0.0005585000000000, -0.0003827900000000, 0.0000385700000000 ] - [ -0.0005585000000000, -0.0003827900000000, -0.0000385700000000 ] - [ 0.0000000000000000, 0.0000374800000000, 0.0000000000000000 ] - [ 0.0001615700000000, -0.0001913100000000, 0.0000070000000000 ] - [ -0.0001615700000000, -0.0001913100000000, -0.0000070000000000 ] - [ -0.0019071100000000, -0.0026035300000000, -0.0011148700000000 ] - [ 0.0000000000000000, -0.0003560400000000, 0.0000000000000000 ] - [ 0.0019071100000000, -0.0026035300000000, 0.0011148700000000 ] - [ -0.0001659200000000, -0.0005713200000000, 0.0002915600000000 ] - [ 0.0000000000000000, -0.0003955500000000, 0.0000000000000000 ] - [ 0.0001659200000000, -0.0005713200000000, -0.0002915600000000 ] - [ 0.0000130500000000, -0.0010724600000000, 0.0008683900000000 ] - [ 0.0001617000000000, -0.0000298700000000, 0.0001468500000000 ] - [ -0.0002269200000000, -0.0001539500000000, 0.0001619000000000 ] - [ -0.0000130500000000, -0.0010724600000000, -0.0008683900000000 ] - [ 0.0002269200000000, -0.0001539500000000, -0.0001619000000000 ] - [ -0.0001617000000000, -0.0000298700000000, -0.0001468500000000 ] - [ -0.0004012600000000, 0.0012122500000000, -0.0007182100000000 ] - [ 0.0000300300000000, 0.0004943800000000, -0.0000356400000000 ] - [ 0.0015948200000000, 0.0017776100000000, -0.0027466300000000 ] - [ -0.0015948200000000, 0.0017776100000000, 0.0027466300000000 ] - [ -0.0000300300000000, 0.0004943800000000, 0.0000356400000000 ] - [ 0.0004012600000000, 0.0012122500000000, 0.0007182100000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0027920700000000, 0.0001118200000000, -0.0152593100000000 ] - [ 0.0003788400000000, 0.0000561200000000, -0.0002507000000000 ] - [ -0.0003253800000000, 0.0001032800000000, -0.0002280300000000 ] - [ 0.0000078400000000, 0.0001286500000000, 0.0009192300000000 ] - [ 0.0004504000000000, 0.0000927900000000, 0.0002712700000000 ] - [ -0.0002587200000000, 0.0000767500000000, 0.0002819100000000 ] - [ 0.0001946800000000, -0.0010307200000000, 0.0002840800000000 ] - [ 0.0000279600000000, -0.0001591400000000, -0.0000071800000000 ] - [ -0.0000530600000000, -0.0003993900000000, 0.0003014000000000 ] - [ -0.0007698600000000, 0.0002441900000000, 0.0002986900000000 ] - [ 0.0000236600000000, -0.0000912800000000, -0.0000023700000000 ] - [ 0.0009113900000000, 0.0008700000000000, 0.0003067900000000 ] - [ -0.0000355300000000, 0.0000488700000000, 0.0000673400000000 ] - [ 0.0004101000000000, 0.0000066100000000, -0.0000692200000000 ] - [ -0.0004020800000000, -0.0000166100000000, 0.0000627600000000 ] - [ -0.0000347700000000, -0.0003010000000000, 0.0000619700000000 ] - [ 0.0003006300000000, -0.0001429200000000, 0.0000406000000000 ] - [ -0.0002953600000000, -0.0001653100000000, -0.0000575600000000 ] - [ -0.0003840200000000, 0.0000498300000000, -0.0001014000000000 ] - [ -0.0000064800000000, 0.0001243200000000, -0.0000203400000000 ] - [ 0.0003317100000000, 0.0001049200000000, -0.0000836100000000 ] - [ -0.0003551300000000, 0.0000889000000000, 0.0000607500000000 ] - [ 0.0000111400000000, 0.0001254900000000, 0.0000246000000000 ] - [ 0.0003577100000000, 0.0000578000000000, 0.0000730000000000 ] - [ 0.0024992900000000, -0.0021212400000000, 0.0039787400000000 ] - [ 0.0003947500000000, -0.0004125400000000, -0.0004085600000000 ] - [ 0.0009309500000000, -0.0003010900000000, -0.0002804200000000 ] - [ 0.0009327500000000, -0.0001654500000000, -0.0008578200000000 ] - [ 0.0004344900000000, -0.0003701600000000, -0.0004156400000000 ] - [ -0.0002849500000000, -0.0004975300000000, -0.0010343400000000 ] - [ 0.0004531100000000, -0.0001007200000000, -0.0007707100000000 ] - [ 0.0003722300000000, -0.0000954800000000, -0.0007106300000000 ] - [ 0.0004435300000000, -0.0000156900000000, -0.0006658900000000 ] - [ 0.0004495000000000, -0.0001357000000000, -0.0008353700000000 ] - [ 0.0003781500000000, -0.0001177800000000, -0.0008559600000000 ] - [ 0.0005143000000000, -0.0000939800000000, -0.0009091800000000 ] - [ 0.0002451800000000, -0.0005176000000000, 0.0014140300000000 ] - [ 0.0004365400000000, 0.0000756700000000, 0.0008470900000000 ] - [ 0.0008180800000000, -0.0002970000000000, 0.0009222000000000 ] - [ 0.0005553200000000, 0.0003548600000000, 0.0003474900000000 ] - [ 0.0004483700000000, 0.0001419400000000, 0.0007525500000000 ] - [ 0.0001842300000000, 0.0006905200000000, 0.0002365900000000 ] - [ -0.0007695800000000, -0.0004819400000000, -0.0013263100000000 ] - [ -0.0004616200000000, 0.0000609500000000, -0.0008443300000000 ] - [ -0.0002838600000000, -0.0001243600000000, -0.0012361000000000 ] - [ -0.0001308700000000, 0.0004767300000000, -0.0007000800000000 ] - [ -0.0005252100000000, 0.0000956000000000, -0.0007617600000000 ] - [ -0.0005742100000000, 0.0007128000000000, -0.0001730200000000 ] - [ 0.0003187900000000, 0.0005987000000000, 0.0006305800000000 ] - [ 0.0004680900000000, 0.0004551200000000, 0.0004855900000000 ] - [ -0.0018799600000000, -0.0003932500000000, 0.0025845800000000 ] - [ 0.0005898300000000, 0.0003564800000000, 0.0002740700000000 ] - [ 0.0005074600000000, 0.0003734700000000, 0.0003051600000000 ] - [ 0.0007279000000000, 0.0000634600000000, -0.0000706300000000 ] - [ -0.0004577000000000, -0.0003512700000000, -0.0003821000000000 ] - [ -0.0005449500000000, -0.0003900200000000, -0.0003617900000000 ] - [ -0.0004862400000000, -0.0004063800000000, -0.0003713500000000 ] - [ -0.0004026200000000, -0.0004404300000000, -0.0004243800000000 ] - [ -0.0005457000000000, -0.0004389400000000, -0.0004251600000000 ] - [ -0.0004883100000000, -0.0003920000000000, -0.0004224000000000 ] - [ -0.0013229400000000, -0.0002559900000000, -0.0002586600000000 ] - [ -0.0004357200000000, -0.0003594000000000, 0.0003412600000000 ] - [ -0.0000956900000000, -0.0006310800000000, -0.0001558000000000 ] - [ -0.0001545100000000, -0.0004504600000000, 0.0005146200000000 ] - [ -0.0005192000000000, -0.0003445700000000, 0.0004134700000000 ] - [ 0.0013226100000000, 0.0013069400000000, 0.0045852800000000 ] - [ -0.0027820800000000, 0.0011286500000000, 0.0017998600000000 ] - [ -0.0005545300000000, 0.0003929300000000, -0.0002940300000000 ] - [ -0.0006790300000000, 0.0002084800000000, -0.0000792300000000 ] - [ -0.0002138800000000, 0.0006974500000000, -0.0008807700000000 ] - [ -0.0004897600000000, 0.0004548100000000, -0.0004768000000000 ] - [ -0.0004221800000000, 0.0004577800000000, -0.0005702900000000 ] - [ 0.0006169400000000, 0.0005717700000000, -0.0002704000000000 ] - [ 0.0004066800000000, 0.0003715700000000, -0.0003600900000000 ] - [ 0.0007452800000000, 0.0002186600000000, -0.0001683700000000 ] - [ 0.0004989300000000, 0.0003710400000000, -0.0004589300000000 ] - [ 0.0003648200000000, 0.0004052700000000, -0.0004404300000000 ] - [ 0.0004649400000000, 0.0004293900000000, -0.0005164600000000 ] - [ -0.0003259700000000, 0.0005526300000000, 0.0006196600000000 ] - [ -0.0004392000000000, 0.0003756400000000, 0.0004752300000000 ] - [ -0.0004119200000000, 0.0002062400000000, 0.0005287400000000 ] - [ -0.0006262400000000, 0.0003177800000000, 0.0002631400000000 ] - [ -0.0004896000000000, 0.0003721200000000, 0.0003183300000000 ] - [ -0.0005136200000000, 0.0004349300000000, 0.0002720300000000 ] - [ -0.0004454600000000, 0.0003068200000000, 0.0009684100000000 ] - [ -0.0004041100000000, 0.0001083700000000, 0.0008206400000000 ] - [ -0.0003413300000000, 0.0001849400000000, 0.0008671600000000 ] - [ -0.0005918800000000, 0.0000217400000000, 0.0006470900000000 ] - [ -0.0004134300000000, 0.0000904900000000, 0.0007591700000000 ] - [ -0.0005130600000000, 0.0000241500000000, 0.0007272300000000 ] - [ 0.0005061500000000, -0.0004222700000000, 0.0004094600000000 ] - [ 0.0005096900000000, -0.0003913800000000, 0.0003818400000000 ] - [ 0.0005035000000000, -0.0003446200000000, 0.0003923100000000 ] - [ 0.0005186300000000, -0.0003932800000000, 0.0003490100000000 ] - [ 0.0004530500000000, -0.0004354100000000, 0.0003909300000000 ] - [ 0.0004716600000000, -0.0004198000000000, 0.0003912800000000 ] - [ 0.0003849100000000, 0.0001382700000000, -0.0008648700000000 ] - [ 0.0003883000000000, 0.0000951400000000, -0.0008578100000000 ] - [ 0.0004242200000000, 0.0001629600000000, -0.0009730600000000 ] - [ 0.0005560100000000, 0.0000160100000000, -0.0007069400000000 ] - [ 0.0003676900000000, 0.0001135200000000, -0.0007771200000000 ] - [ 0.0005944800000000, -0.0001052800000000, -0.0006011500000000 ] - [ 0.0004094000000000, -0.0005068900000000, 0.0017541700000000 ] - [ 0.0004446300000000, -0.0000817600000000, 0.0008687300000000 ] - [ 0.0002270200000000, 0.0003108000000000, 0.0015748500000000 ] - [ 0.0004085600000000, -0.0004856500000000, 0.0000875500000000 ] - [ 0.0004421000000000, -0.0001390200000000, 0.0007393800000000 ] - [ 0.0006422700000000, -0.0002658600000000, 0.0003170700000000 ] - [ -0.0007210300000000, -0.0005173200000000, -0.0000490900000000 ] - [ -0.0004816900000000, -0.0001494700000000, -0.0007186700000000 ] - [ -0.0004488000000000, 0.0003077600000000, 0.0001788600000000 ] - [ -0.0002825100000000, 0.0001227000000000, -0.0012414300000000 ] - [ -0.0005331700000000, -0.0000415600000000, -0.0008536800000000 ] - [ -0.0003866900000000, 0.0003327400000000, -0.0015135300000000 ] - [ -0.0005890900000000, -0.0001494400000000, 0.0009000600000000 ] - [ -0.0004268200000000, -0.0000853800000000, 0.0008666100000000 ] - [ -0.0004178400000000, -0.0000874300000000, 0.0008308700000000 ] - [ -0.0005207100000000, -0.0001383800000000, 0.0006953200000000 ] - [ -0.0004177000000000, -0.0001134300000000, 0.0007599900000000 ] - [ -0.0004472500000000, -0.0001130500000000, 0.0007477300000000 ] - [ 0.0023565900000000, -0.0002782100000000, -0.0028867700000000 ] - [ 0.0000674300000000, -0.0004341600000000, -0.0002742200000000 ] - [ 0.0000494300000000, -0.0001368100000000, -0.0002566200000000 ] - [ -0.0003784400000000, -0.0003141200000000, 0.0008012900000000 ] - [ 0.0000099800000000, -0.0003370800000000, 0.0002037500000000 ] - [ -0.0000204100000000, -0.0002786100000000, 0.0001937600000000 ] - [ -0.0007629400000000, -0.0010888800000000, -0.0021238600000000 ] - [ -0.0000166200000000, -0.0003027900000000, -0.0001907600000000 ] - [ -0.0007070600000000, 0.0004839500000000, -0.0021012000000000 ] - [ 0.0000017800000000, -0.0000369300000000, 0.0010946200000000 ] - [ 0.0000977800000000, -0.0003007500000000, 0.0002084700000000 ] - [ 0.0000337800000000, -0.0005112300000000, 0.0010713900000000 ] - [ -0.0000189900000000, 0.0000849600000000, 0.0001321500000000 ] - [ 0.0000900300000000, 0.0002331300000000, -0.0000492100000000 ] - [ -0.0001060700000000, 0.0002755900000000, 0.0000702000000000 ] - [ -0.0000078400000000, 0.0005024800000000, 0.0001358900000000 ] - [ -0.0000878700000000, 0.0003054400000000, 0.0000623600000000 ] - [ 0.0000714000000000, 0.0003530500000000, -0.0000732700000000 ] - [ 0.0028724300000000, 0.0038840700000000, 0.0016893300000000 ] - [ 0.0000932300000000, 0.0003631400000000, -0.0000028600000000 ] - [ -0.0016936800000000, 0.0010879300000000, 0.0013006800000000 ] - [ -0.0017218600000000, -0.0004831300000000, 0.0013256400000000 ] - [ 0.0000848300000000, 0.0002302900000000, -0.0000078600000000 ] - [ 0.0029186100000000, -0.0032633100000000, 0.0016979600000000 ]- atom: 25 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0016223300000000, 0.0001336700000000, 0.0018328300000000 ] - [ -0.0000057300000000, 0.0003632800000000, 0.0004013600000000 ] - [ -0.0006575600000000, 0.0000969800000000, -0.0000624600000000 ] - [ 0.0004356400000000, 0.0003845100000000, 0.0004534400000000 ] - [ -0.0001836500000000, 0.0002289400000000, -0.0008328700000000 ] - [ -0.0006173200000000, 0.0000854300000000, 0.0000047700000000 ] - [ 0.0039294600000000, -0.0029586100000000, 0.0023392100000000 ] - [ -0.0002499700000000, -0.0000044500000000, 0.0000299000000000 ] - [ -0.0001073300000000, -0.0003995000000000, 0.0001963800000000 ] - [ 0.0000448900000000, 0.0000300800000000, -0.0002649200000000 ] - [ -0.0001551600000000, -0.0000767500000000, 0.0000114700000000 ] - [ 0.0002176700000000, -0.0001282200000000, -0.0000744900000000 ] - [ 0.0003335800000000, -0.0001790200000000, 0.0000695000000000 ] - [ 0.0000309500000000, -0.0005193300000000, 0.0001905500000000 ] - [ -0.0005782800000000, -0.0000500300000000, 0.0000443900000000 ] - [ 0.0002248900000000, -0.0001593700000000, -0.0000257100000000 ] - [ 0.0002760600000000, -0.0001420400000000, -0.0000706000000000 ] - [ -0.0005297600000000, -0.0000870100000000, -0.0000484100000000 ] - [ -0.0001199600000000, -0.0001108600000000, 0.0000202800000000 ] - [ -0.0001410300000000, 0.0000754100000000, 0.0000231400000000 ] - [ 0.0002851700000000, 0.0000760000000000, -0.0000199000000000 ] - [ -0.0001687600000000, -0.0001270000000000, -0.0000410900000000 ] - [ -0.0001480000000000, 0.0000515500000000, -0.0000173000000000 ] - [ 0.0003205600000000, 0.0000704900000000, 0.0000287300000000 ] - [ -0.0419047100000000, -0.0278686300000000, -0.0253184000000000 ] - [ 0.0008951400000000, -0.0003051300000000, -0.0003348400000000 ] - [ 0.0009342400000000, -0.0003070600000000, -0.0002433000000000 ] - [ 0.0002325900000000, -0.0006196400000000, -0.0002764500000000 ] - [ 0.0006000600000000, -0.0003360600000000, -0.0002788300000000 ] - [ 0.0006847200000000, -0.0003370100000000, -0.0003178100000000 ] - [ 0.0003568800000000, -0.0001877800000000, -0.0008442400000000 ] - [ 0.0005145600000000, 0.0000069400000000, -0.0007505800000000 ] - [ 0.0005612600000000, 0.0002492400000000, -0.0009452000000000 ] - [ 0.0003949700000000, -0.0002135800000000, -0.0007508400000000 ] - [ 0.0005237900000000, -0.0000534000000000, -0.0008061600000000 ] - [ 0.0005031200000000, -0.0000491200000000, -0.0007995600000000 ] - [ -0.0011358400000000, 0.0005087800000000, 0.0002283100000000 ] - [ 0.0008025700000000, 0.0000651000000000, 0.0006287500000000 ] - [ 0.0008257700000000, -0.0002906100000000, 0.0008125800000000 ] - [ 0.0001111000000000, 0.0000729100000000, 0.0012599500000000 ] - [ 0.0005660600000000, 0.0000799300000000, 0.0008369800000000 ] - [ 0.0005869500000000, -0.0000186700000000, 0.0007766400000000 ] - [ 0.0015841500000000, 0.0037712200000000, 0.0019877500000000 ] - [ -0.0002267700000000, 0.0001972300000000, -0.0008179200000000 ] - [ -0.0004801400000000, -0.0002104000000000, -0.0010294100000000 ] - [ -0.0007284600000000, 0.0000411800000000, -0.0009643900000000 ] - [ -0.0003128900000000, 0.0001286000000000, -0.0008748400000000 ] - [ -0.0004330900000000, 0.0000073300000000, -0.0006524100000000 ] - [ 0.0010280300000000, -0.0003712000000000, -0.0001417500000000 ] - [ 0.0007205600000000, 0.0003461800000000, 0.0003269100000000 ] - [ 0.0009604300000000, 0.0018425400000000, 0.0008999100000000 ] - [ 0.0004472900000000, 0.0001559800000000, 0.0005915300000000 ] - [ 0.0006955300000000, 0.0003554500000000, 0.0002959700000000 ] - [ 0.0003987100000000, 0.0004745500000000, 0.0003997700000000 ] - [ -0.0006466400000000, -0.0000905800000000, -0.0003431700000000 ] - [ -0.0004699000000000, -0.0003781400000000, -0.0004065800000000 ] - [ -0.0004062800000000, -0.0004229200000000, -0.0004092800000000 ] - [ -0.0006536900000000, -0.0001898400000000, -0.0002424200000000 ] - [ -0.0005447700000000, -0.0003915300000000, -0.0003871200000000 ] - [ -0.0004040100000000, -0.0004211200000000, -0.0004355300000000 ] - [ 0.0043428500000000, -0.0006389100000000, 0.0046267000000000 ] - [ -0.0001408100000000, -0.0005055700000000, 0.0004776200000000 ] - [ 0.0012513500000000, -0.0009098700000000, -0.0003774100000000 ] - [ -0.0007981100000000, -0.0004314600000000, 0.0003175400000000 ] - [ -0.0002598700000000, -0.0004603800000000, 0.0004884800000000 ] - [ -0.0001921200000000, -0.0005961700000000, 0.0007617600000000 ] - [ -0.0007741800000000, 0.0011115800000000, 0.0002673100000000 ] - [ -0.0004197800000000, 0.0003878300000000, -0.0004329300000000 ] - [ -0.0002614200000000, 0.0005377000000000, -0.0003861800000000 ] - [ -0.0007747500000000, 0.0005102500000000, -0.0006457500000000 ] - [ -0.0003901100000000, 0.0001291500000000, -0.0003236400000000 ] - [ -0.0002848900000000, 0.0005668500000000, -0.0005523800000000 ] - [ 0.0001766100000000, 0.0006685600000000, -0.0006692100000000 ] - [ 0.0004807800000000, 0.0003986600000000, -0.0003978900000000 ] - [ 0.0007878500000000, 0.0001307500000000, -0.0002626300000000 ] - [ 0.0001492300000000, 0.0007921400000000, -0.0003959000000000 ] - [ 0.0006652900000000, 0.0004261500000000, -0.0002589700000000 ] - [ 0.0006174900000000, 0.0002661400000000, -0.0003528700000000 ] - [ -0.0007541300000000, 0.0006661400000000, 0.0001846000000000 ] - [ -0.0002832800000000, 0.0004786800000000, 0.0004862100000000 ] - [ -0.0005975400000000, 0.0001682700000000, 0.0003095800000000 ] - [ -0.0005602800000000, 0.0006530900000000, 0.0006807900000000 ] - [ -0.0002457800000000, 0.0004965400000000, 0.0004724600000000 ] - [ -0.0006012500000000, 0.0002924100000000, 0.0003391400000000 ] - [ -0.0005821100000000, 0.0005167900000000, 0.0005386000000000 ] - [ -0.0003594500000000, 0.0000679100000000, 0.0008048400000000 ] - [ -0.0002583600000000, 0.0002554000000000, 0.0008207700000000 ] - [ -0.0006029000000000, 0.0001290700000000, 0.0008120200000000 ] - [ -0.0003708600000000, 0.0000407700000000, 0.0008773100000000 ] - [ -0.0003198400000000, 0.0001502900000000, 0.0008095100000000 ] - [ 0.0005333500000000, -0.0002489700000000, 0.0003682900000000 ] - [ 0.0006603900000000, -0.0003015200000000, 0.0003195500000000 ] - [ 0.0004761900000000, -0.0002395800000000, 0.0003688100000000 ] - [ 0.0004619100000000, -0.0003529100000000, 0.0003722200000000 ] - [ 0.0006091300000000, -0.0003485200000000, 0.0003238000000000 ] - [ 0.0004701200000000, -0.0003194400000000, 0.0003984400000000 ] - [ 0.0004901900000000, -0.0000601000000000, -0.0008186200000000 ] - [ 0.0005353500000000, 0.0000667600000000, -0.0007894900000000 ] - [ 0.0003652500000000, 0.0002682400000000, -0.0009192400000000 ] - [ 0.0003253200000000, 0.0000754900000000, -0.0008612200000000 ] - [ 0.0005095400000000, 0.0001052100000000, -0.0007428100000000 ] - [ 0.0005372900000000, 0.0003569900000000, -0.0005013800000000 ] - [ -0.0005109100000000, -0.0007225100000000, 0.0011804100000000 ] - [ 0.0006524400000000, -0.0000447100000000, 0.0006996500000000 ] - [ 0.0006036500000000, -0.0001135700000000, 0.0009137100000000 ] - [ -0.0013111500000000, -0.0003423700000000, 0.0018382200000000 ] - [ 0.0009163300000000, 0.0001156400000000, 0.0007678900000000 ] - [ 0.0006734100000000, -0.0002930000000000, 0.0004733000000000 ] - [ 0.0009677000000000, 0.0023974800000000, -0.0029853000000000 ] - [ -0.0002279400000000, -0.0001724400000000, -0.0009097300000000 ] - [ 0.0007442000000000, -0.0011453300000000, -0.0007771100000000 ] - [ -0.0007787500000000, -0.0000800600000000, -0.0002424200000000 ] - [ -0.0003013400000000, -0.0001624200000000, -0.0007971300000000 ] - [ -0.0004364800000000, -0.0001428800000000, -0.0007423800000000 ] - [ -0.0006904600000000, 0.0002710700000000, 0.0009578400000000 ] - [ -0.0003749900000000, -0.0002032400000000, 0.0007607800000000 ] - [ -0.0003109200000000, -0.0000747300000000, 0.0008504700000000 ] - [ -0.0006940500000000, 0.0000196500000000, 0.0007172100000000 ] - [ -0.0003459000000000, -0.0001759200000000, 0.0007986700000000 ] - [ -0.0003629800000000, -0.0001062500000000, 0.0008084100000000 ] - [ 0.0003949400000000, -0.0021752500000000, -0.0006222600000000 ] - [ -0.0001904700000000, 0.0001988700000000, 0.0003304500000000 ] - [ -0.0005267500000000, -0.0003875200000000, 0.0000387000000000 ] - [ 0.0002175800000000, -0.0006005700000000, 0.0001907200000000 ] - [ -0.0000008800000000, 0.0001285800000000, -0.0002142000000000 ] - [ -0.0004496300000000, -0.0003982400000000, 0.0000642500000000 ] - [ 0.0019131100000000, -0.0011891100000000, 0.0012812200000000 ] - [ -0.0005733400000000, -0.0004709500000000, 0.0002063000000000 ] - [ -0.0005487000000000, 0.0007093100000000, -0.0006572400000000 ] - [ 0.0013764500000000, -0.0008582500000000, -0.0017379600000000 ] - [ -0.0006315000000000, -0.0004712400000000, -0.0002698500000000 ] - [ -0.0000139600000000, 0.0000558200000000, 0.0002935500000000 ] - [ 0.0002275000000000, -0.0003809900000000, 0.0002963900000000 ] - [ -0.0000631400000000, 0.0002680800000000, 0.0001260900000000 ] - [ -0.0004176400000000, 0.0001884500000000, 0.0001248300000000 ] - [ 0.0002815600000000, -0.0001556800000000, -0.0002946300000000 ] - [ 0.0000391100000000, 0.0002252000000000, -0.0000433500000000 ] - [ -0.0003071400000000, 0.0002188100000000, -0.0000523400000000 ] - [ 0.0281009600000000, 0.0256647400000000, 0.0158257600000000 ] - [ -0.0009695700000000, 0.0002277200000000, 0.0000235700000000 ] - [ -0.0015684700000000, 0.0014078500000000, 0.0004453200000000 ] - [ 0.0009784700000000, 0.0006220900000000, -0.0007085600000000 ] - [ -0.0004549900000000, 0.0003625700000000, -0.0000168700000000 ] - [ -0.0002790300000000, 0.0005900300000000, -0.0003424400000000 ]- atom: 25 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0016761700000000, 0.0000970300000000, -0.0019607000000000 ] - [ 0.0007159000000000, -0.0002089500000000, -0.0004186800000000 ] - [ -0.0000485500000000, 0.0000410800000000, 0.0000913700000000 ] - [ -0.0004499700000000, -0.0001444600000000, -0.0004377600000000 ] - [ 0.0008997400000000, -0.0000675400000000, 0.0008180200000000 ] - [ -0.0000907600000000, 0.0000708000000000, 0.0000033600000000 ] - [ -0.0046120700000000, 0.0026919400000000, -0.0023164400000000 ] - [ 0.0002536800000000, -0.0002357900000000, -0.0000369000000000 ] - [ 0.0008224700000000, 0.0002521200000000, -0.0001933400000000 ] - [ -0.0007763700000000, -0.0001587400000000, 0.0002688100000000 ] - [ 0.0001520300000000, -0.0001625100000000, -0.0000062500000000 ] - [ 0.0005128500000000, -0.0000034400000000, 0.0000989100000000 ] - [ -0.0003277100000000, -0.0000527100000000, -0.0000614500000000 ] - [ 0.0006736800000000, 0.0003698800000000, -0.0002076000000000 ] - [ -0.0001350200000000, -0.0001052700000000, -0.0000148000000000 ] - [ -0.0002149700000000, -0.0000865600000000, 0.0000218100000000 ] - [ 0.0004166500000000, -0.0000137200000000, 0.0000509900000000 ] - [ -0.0001766500000000, -0.0000765500000000, 0.0000499400000000 ] - [ -0.0005922600000000, 0.0002586200000000, -0.0000445900000000 ] - [ 0.0001267300000000, 0.0001634500000000, -0.0000131400000000 ] - [ 0.0004453600000000, 0.0000867900000000, 0.0000287900000000 ] - [ -0.0005440800000000, 0.0002717100000000, 0.0000377900000000 ] - [ 0.0001412600000000, 0.0001855400000000, 0.0000132100000000 ] - [ 0.0003997500000000, 0.0000687100000000, -0.0000101800000000 ] - [ 0.0424749900000000, 0.0262821200000000, 0.0239410000000000 ] - [ 0.0000714700000000, -0.0004547900000000, -0.0004813600000000 ] - [ 0.0001244200000000, -0.0004448400000000, -0.0005193800000000 ] - [ 0.0007586100000000, -0.0001309100000000, -0.0003670000000000 ] - [ 0.0002964100000000, -0.0003719400000000, -0.0004921100000000 ] - [ 0.0003905400000000, -0.0003812100000000, -0.0004772000000000 ] - [ 0.0005596300000000, -0.0000162600000000, -0.0007552300000000 ] - [ 0.0002502600000000, -0.0001232100000000, -0.0007643200000000 ] - [ 0.0005261900000000, -0.0003570000000000, -0.0006329100000000 ] - [ 0.0005216100000000, -0.0000579800000000, -0.0008246500000000 ] - [ 0.0002926900000000, -0.0001546500000000, -0.0008353900000000 ] - [ 0.0005560500000000, -0.0001533400000000, -0.0007847400000000 ] - [ 0.0020449000000000, -0.0003466000000000, 0.0013028900000000 ] - [ 0.0001860500000000, 0.0000955700000000, 0.0009459500000000 ] - [ 0.0000934000000000, 0.0003863600000000, 0.0008058700000000 ] - [ 0.0007516900000000, 0.0001741600000000, 0.0003686700000000 ] - [ 0.0003618400000000, 0.0001324000000000, 0.0007563000000000 ] - [ 0.0003925200000000, 0.0001568500000000, 0.0007546000000000 ] - [ -0.0025174100000000, -0.0035358600000000, -0.0035692000000000 ] - [ -0.0007449400000000, -0.0000579100000000, -0.0007494800000000 ] - [ -0.0003779700000000, 0.0003874900000000, -0.0005041600000000 ] - [ -0.0002718000000000, 0.0001785500000000, -0.0006358200000000 ] - [ -0.0006838700000000, 0.0000024700000000, -0.0007464100000000 ] - [ -0.0003335000000000, 0.0001660200000000, -0.0009741700000000 ] - [ 0.0000048400000000, 0.0011377800000000, 0.0008546800000000 ] - [ 0.0003098600000000, 0.0004872800000000, 0.0004974000000000 ] - [ -0.0000390600000000, -0.0011251600000000, -0.0001618700000000 ] - [ 0.0005820300000000, 0.0006024100000000, 0.0002468800000000 ] - [ 0.0003484600000000, 0.0004917900000000, 0.0004212800000000 ] - [ 0.0005387900000000, 0.0002635200000000, 0.0004445900000000 ] - [ -0.0002235700000000, -0.0006345800000000, -0.0004683200000000 ] - [ -0.0006079800000000, -0.0004198500000000, -0.0003347800000000 ] - [ -0.0006323300000000, -0.0003431400000000, -0.0002991500000000 ] - [ -0.0002452800000000, -0.0006071300000000, -0.0005094300000000 ] - [ -0.0005962400000000, -0.0004516100000000, -0.0004225400000000 ] - [ -0.0005606400000000, -0.0003743700000000, -0.0004118200000000 ] - [ -0.0052915000000000, -0.0001001300000000, -0.0038399100000000 ] - [ -0.0007499200000000, -0.0001978400000000, 0.0002568500000000 ] - [ -0.0023892500000000, 0.0000980400000000, 0.0011335500000000 ] - [ -0.0003315900000000, -0.0002840200000000, 0.0005173900000000 ] - [ -0.0006444800000000, -0.0002400200000000, 0.0003358100000000 ] - [ -0.0007884700000000, -0.0002002300000000, 0.0000173800000000 ] - [ -0.0001779400000000, -0.0003537300000000, -0.0010736200000000 ] - [ -0.0006292900000000, 0.0004489700000000, -0.0002713800000000 ] - [ -0.0007284300000000, 0.0002679300000000, -0.0003083600000000 ] - [ -0.0001829900000000, 0.0002190200000000, -0.0001499200000000 ] - [ -0.0005915400000000, 0.0006467200000000, -0.0005103700000000 ] - [ -0.0007623600000000, 0.0002430700000000, -0.0002815700000000 ] - [ 0.0009403800000000, 0.0001024100000000, -0.0001970900000000 ] - [ 0.0003003300000000, 0.0003222500000000, -0.0004002100000000 ] - [ 0.0003151900000000, 0.0005974300000000, -0.0005747100000000 ] - [ 0.0009105400000000, 0.0000470000000000, -0.0002703400000000 ] - [ 0.0001918100000000, 0.0003444600000000, -0.0005115800000000 ] - [ 0.0004377300000000, 0.0004538800000000, -0.0003735100000000 ] - [ -0.0003151000000000, 0.0001070000000000, 0.0005452000000000 ] - [ -0.0006722500000000, 0.0002338300000000, 0.0003808200000000 ] - [ -0.0003656400000000, 0.0006035000000000, 0.0004025500000000 ] - [ -0.0005680700000000, 0.0000954300000000, 0.0001414900000000 ] - [ -0.0006594600000000, 0.0002291300000000, 0.0002587000000000 ] - [ -0.0003917400000000, 0.0004649000000000, 0.0004570400000000 ] - [ -0.0004379200000000, -0.0003518800000000, 0.0010114900000000 ] - [ -0.0004623200000000, 0.0001169000000000, 0.0007863100000000 ] - [ -0.0006696200000000, -0.0000214500000000, 0.0007765800000000 ] - [ -0.0004530800000000, 0.0000179500000000, 0.0008222800000000 ] - [ -0.0004721300000000, 0.0000930200000000, 0.0007129700000000 ] - [ -0.0005574300000000, 0.0000132600000000, 0.0007578100000000 ] - [ 0.0005338000000000, -0.0005435000000000, 0.0004262800000000 ] - [ 0.0003471600000000, -0.0004861400000000, 0.0004720700000000 ] - [ 0.0004769300000000, -0.0004850000000000, 0.0004952200000000 ] - [ 0.0005388000000000, -0.0004491800000000, 0.0003466900000000 ] - [ 0.0003551100000000, -0.0004734000000000, 0.0004026000000000 ] - [ 0.0005573500000000, -0.0004479100000000, 0.0003315400000000 ] - [ 0.0004668800000000, 0.0001736800000000, -0.0007925400000000 ] - [ 0.0002745200000000, 0.0001253800000000, -0.0008312200000000 ] - [ 0.0006558700000000, -0.0000986800000000, -0.0006846600000000 ] - [ 0.0005716500000000, 0.0000505200000000, -0.0006697900000000 ] - [ 0.0002767000000000, 0.0001115800000000, -0.0008444300000000 ] - [ 0.0005556100000000, -0.0001617000000000, -0.0010669300000000 ] - [ 0.0013683600000000, 0.0005523100000000, 0.0003486500000000 ] - [ 0.0002823000000000, -0.0001389400000000, 0.0009088700000000 ] - [ 0.0003590500000000, -0.0001105000000000, 0.0006847000000000 ] - [ 0.0021215800000000, 0.0002024600000000, -0.0002075700000000 ] - [ 0.0001258800000000, -0.0002620700000000, 0.0007968600000000 ] - [ 0.0002336100000000, 0.0001258500000000, 0.0011147800000000 ] - [ -0.0019081700000000, -0.0025166600000000, 0.0013475000000000 ] - [ -0.0007557100000000, -0.0000564800000000, -0.0006464700000000 ] - [ -0.0016088300000000, 0.0009176900000000, -0.0008624200000000 ] - [ -0.0001837100000000, 0.0000158600000000, -0.0012661600000000 ] - [ -0.0006715300000000, 0.0000061200000000, -0.0008052300000000 ] - [ -0.0003883000000000, 0.0000093700000000, -0.0007948500000000 ] - [ -0.0003322500000000, -0.0004471600000000, 0.0005876500000000 ] - [ -0.0005100600000000, 0.0000043800000000, 0.0008672900000000 ] - [ -0.0005468800000000, -0.0000464000000000, 0.0007295000000000 ] - [ -0.0003539400000000, -0.0002397500000000, 0.0008831400000000 ] - [ -0.0004809200000000, -0.0000405300000000, 0.0007772900000000 ] - [ -0.0005595200000000, -0.0000714600000000, 0.0007742400000000 ] - [ -0.0004083000000000, 0.0016089700000000, 0.0006036000000000 ] - [ 0.0002110000000000, -0.0007965300000000, -0.0003131400000000 ] - [ 0.0005117300000000, -0.0001589100000000, 0.0000112100000000 ] - [ -0.0002398300000000, -0.0000383100000000, -0.0001708800000000 ] - [ 0.0000368900000000, -0.0007623900000000, 0.0002007300000000 ] - [ 0.0004230700000000, -0.0002020000000000, -0.0000980600000000 ] - [ -0.0019443700000000, 0.0006193000000000, -0.0013354100000000 ] - [ 0.0005405400000000, -0.0001468400000000, -0.0001837400000000 ] - [ 0.0006163100000000, -0.0013535300000000, 0.0006468000000000 ] - [ -0.0013906900000000, 0.0003380200000000, 0.0018137200000000 ] - [ 0.0006323000000000, -0.0001301700000000, 0.0002592300000000 ] - [ 0.0000483300000000, -0.0006419000000000, -0.0002668500000000 ] - [ -0.0002230500000000, 0.0009859000000000, -0.0002970800000000 ] - [ 0.0000903500000000, 0.0003014200000000, -0.0001183200000000 ] - [ 0.0003701600000000, 0.0004320700000000, -0.0001013000000000 ] - [ -0.0002566800000000, 0.0007263900000000, 0.0003030300000000 ] - [ -0.0000518200000000, 0.0003157700000000, 0.0000445700000000 ] - [ 0.0002996800000000, 0.0003841400000000, 0.0000093700000000 ] - [ -0.0277153500000000, -0.0241275400000000, -0.0153683700000000 ] - [ 0.0009854200000000, 0.0003569200000000, -0.0000222400000000 ] - [ 0.0015762000000000, -0.0008508200000000, -0.0004541100000000 ] - [ -0.0010413200000000, 0.0000065400000000, 0.0007377400000000 ] - [ 0.0004619900000000, 0.0002474700000000, 0.0000105700000000 ] - [ 0.0003444800000000, 0.0000056100000000, 0.0003348200000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010868800000000, 0.0010420200000000, -0.0017169500000000 ] - [ 0.0002978400000000, 0.0008723700000000, 0.0000754300000000 ] - [ -0.0004636100000000, 0.0001985500000000, -0.0000099000000000 ] - [ 0.0002219600000000, 0.0009793900000000, 0.0002301800000000 ] - [ 0.0001981100000000, 0.0003336100000000, -0.0001323100000000 ] - [ -0.0004521200000000, 0.0001766500000000, 0.0000000600000000 ] - [ -0.0015651000000000, 0.0033636800000000, -0.0007214800000000 ] - [ -0.0000171400000000, 0.0000099000000000, 0.0000294000000000 ] - [ -0.0000805300000000, -0.0000400300000000, 0.0002049800000000 ] - [ -0.0000365500000000, 0.0001808300000000, -0.0003197600000000 ] - [ -0.0000004400000000, -0.0000264200000000, -0.0000561800000000 ] - [ 0.0001966000000000, 0.0000269000000000, -0.0000242100000000 ] - [ 0.0006507600000000, -0.0008122500000000, -0.0001760500000000 ] - [ -0.0001504700000000, -0.0006372300000000, 0.0001481300000000 ] - [ -0.0004231800000000, -0.0001508000000000, 0.0000201200000000 ] - [ 0.0002480200000000, -0.0003364100000000, 0.0000505600000000 ] - [ 0.0001600100000000, -0.0002571600000000, -0.0000719900000000 ] - [ -0.0004083500000000, -0.0001521200000000, -0.0000073100000000 ] - [ -0.0002306700000000, -0.0004804000000000, 0.0000120400000000 ] - [ -0.0000492700000000, -0.0000336500000000, 0.0000229000000000 ] - [ 0.0003014900000000, -0.0001539200000000, -0.0000108500000000 ] - [ -0.0002467900000000, -0.0004121700000000, -0.0000286100000000 ] - [ -0.0000698600000000, -0.0000343100000000, -0.0000121300000000 ] - [ 0.0003116700000000, -0.0000908600000000, 0.0000234400000000 ] - [ -0.0271217300000000, -0.0482597900000000, -0.0174982400000000 ] - [ 0.0006251600000000, -0.0005176700000000, -0.0003895900000000 ] - [ 0.0006670900000000, -0.0005216400000000, -0.0003315500000000 ] - [ 0.0003115400000000, -0.0008986600000000, -0.0003206300000000 ] - [ 0.0005384600000000, -0.0004202300000000, -0.0003227900000000 ] - [ 0.0006271500000000, -0.0004305500000000, -0.0003546800000000 ] - [ 0.0004341800000000, 0.0001455300000000, -0.0009169900000000 ] - [ 0.0004888700000000, 0.0000219700000000, -0.0007509100000000 ] - [ 0.0008483200000000, 0.0004245600000000, -0.0008736400000000 ] - [ 0.0004826200000000, -0.0000486600000000, -0.0007928900000000 ] - [ 0.0005125100000000, -0.0000425900000000, -0.0008065800000000 ] - [ 0.0006945400000000, 0.0001701000000000, -0.0008915800000000 ] - [ 0.0007706700000000, 0.0054062600000000, -0.0007687400000000 ] - [ 0.0008347600000000, -0.0000315900000000, 0.0006624700000000 ] - [ 0.0005224800000000, -0.0000851400000000, 0.0008592000000000 ] - [ 0.0002879800000000, 0.0000232200000000, 0.0013292400000000 ] - [ 0.0006272400000000, 0.0000185900000000, 0.0007905900000000 ] - [ 0.0005282300000000, -0.0000144800000000, 0.0008069400000000 ] - [ 0.0015185000000000, 0.0043963700000000, 0.0021716100000000 ] - [ -0.0004185500000000, 0.0000659600000000, -0.0007923600000000 ] - [ -0.0007736000000000, -0.0001427100000000, -0.0006873900000000 ] - [ -0.0004163700000000, -0.0000505400000000, -0.0013018800000000 ] - [ -0.0004504600000000, 0.0000449400000000, -0.0008491800000000 ] - [ -0.0005333400000000, -0.0000348100000000, -0.0008006600000000 ] - [ -0.0008922900000000, 0.0010899500000000, 0.0011679600000000 ] - [ 0.0006582900000000, 0.0002980800000000, 0.0003320600000000 ] - [ 0.0012756800000000, 0.0010711300000000, 0.0006974700000000 ] - [ 0.0004713900000000, 0.0002047200000000, 0.0004176300000000 ] - [ 0.0006625600000000, 0.0003102100000000, 0.0002823700000000 ] - [ 0.0007593500000000, 0.0001959300000000, 0.0002060800000000 ] - [ -0.0007727800000000, 0.0004587800000000, -0.0002334600000000 ] - [ -0.0006364700000000, -0.0000995100000000, -0.0003085900000000 ] - [ -0.0005446100000000, -0.0002492400000000, -0.0003239300000000 ] - [ -0.0007291600000000, 0.0000533900000000, -0.0001871800000000 ] - [ -0.0006763300000000, -0.0001851300000000, -0.0003005800000000 ] - [ -0.0005187500000000, -0.0002744200000000, -0.0003791200000000 ] - [ -0.0003073400000000, -0.0040936800000000, 0.0004904500000000 ] - [ -0.0003559900000000, -0.0004645700000000, 0.0003861200000000 ] - [ -0.0001118100000000, -0.0011162900000000, 0.0003137800000000 ] - [ -0.0005610100000000, -0.0008268200000000, 0.0005052500000000 ] - [ -0.0004033700000000, -0.0004516500000000, 0.0004342800000000 ] - [ -0.0003516100000000, -0.0006750500000000, 0.0005545200000000 ] - [ -0.0004063300000000, 0.0012859400000000, 0.0008540400000000 ] - [ -0.0008504900000000, 0.0002236800000000, -0.0001134000000000 ] - [ -0.0003993800000000, 0.0003825600000000, -0.0003215700000000 ] - [ 0.0001803300000000, 0.0012646100000000, -0.0020270800000000 ] - [ -0.0005873600000000, 0.0001889300000000, -0.0003501900000000 ] - [ -0.0004589800000000, 0.0003774100000000, -0.0004416100000000 ] - [ 0.0002563500000000, 0.0009035900000000, -0.0008732300000000 ] - [ 0.0005420600000000, 0.0003678000000000, -0.0003641400000000 ] - [ 0.0005825100000000, 0.0003616800000000, -0.0004063000000000 ] - [ 0.0003181100000000, 0.0009386000000000, -0.0001908000000000 ] - [ 0.0007275800000000, 0.0003788500000000, -0.0002237700000000 ] - [ 0.0005567500000000, 0.0003777800000000, -0.0003409800000000 ] - [ -0.0003260500000000, 0.0009302100000000, 0.0001789500000000 ] - [ -0.0004228000000000, 0.0004169400000000, 0.0004394400000000 ] - [ -0.0007564300000000, 0.0003848800000000, 0.0002064900000000 ] - [ -0.0003583900000000, 0.0008780600000000, 0.0008504400000000 ] - [ -0.0003879900000000, 0.0004147000000000, 0.0003963400000000 ] - [ -0.0006377200000000, 0.0003918000000000, 0.0003600500000000 ] - [ 0.0002022100000000, 0.0014288400000000, 0.0007610600000000 ] - [ -0.0005624700000000, 0.0002344100000000, 0.0006141900000000 ] - [ -0.0003540200000000, 0.0002188000000000, 0.0007927300000000 ] - [ -0.0005463300000000, 0.0002830100000000, 0.0006655800000000 ] - [ -0.0004875300000000, 0.0000989300000000, 0.0007646800000000 ] - [ -0.0003852500000000, 0.0001283200000000, 0.0007866000000000 ] - [ 0.0007218700000000, 0.0001076900000000, 0.0002546900000000 ] - [ 0.0006580900000000, -0.0002182200000000, 0.0003035300000000 ] - [ 0.0006934800000000, 0.0001438300000000, 0.0002602300000000 ] - [ 0.0006273900000000, -0.0000753200000000, 0.0002775000000000 ] - [ 0.0006126400000000, -0.0002568600000000, 0.0002976300000000 ] - [ 0.0006367000000000, -0.0000528600000000, 0.0002771600000000 ] - [ 0.0001747600000000, 0.0002909700000000, -0.0009747000000000 ] - [ 0.0004937500000000, 0.0000911700000000, -0.0007906800000000 ] - [ 0.0005957100000000, 0.0003036700000000, -0.0008196000000000 ] - [ 0.0003561200000000, 0.0002686600000000, -0.0005826000000000 ] - [ 0.0004843800000000, 0.0001210300000000, -0.0007308900000000 ] - [ 0.0007243200000000, 0.0003847800000000, -0.0003806300000000 ] - [ 0.0002580000000000, -0.0004733100000000, 0.0001325400000000 ] - [ 0.0006513800000000, -0.0000881400000000, 0.0006826500000000 ] - [ 0.0004987000000000, -0.0001859300000000, 0.0007485100000000 ] - [ -0.0001303800000000, 0.0007725700000000, 0.0036965300000000 ] - [ 0.0007506600000000, -0.0000580900000000, 0.0007338600000000 ] - [ 0.0004909300000000, -0.0002204300000000, 0.0007024600000000 ] - [ 0.0014657400000000, 0.0007371600000000, -0.0029130900000000 ] - [ -0.0004019600000000, -0.0001822600000000, -0.0008023900000000 ] - [ -0.0006224500000000, -0.0002583100000000, -0.0007586700000000 ] - [ -0.0004401600000000, -0.0003075500000000, -0.0003280900000000 ] - [ -0.0004190800000000, -0.0001432800000000, -0.0007739100000000 ] - [ -0.0005427700000000, -0.0001275200000000, -0.0006507200000000 ] - [ -0.0006598300000000, 0.0003874200000000, 0.0010483700000000 ] - [ -0.0006313500000000, 0.0001695200000000, 0.0009634100000000 ] - [ -0.0004014400000000, -0.0000151100000000, 0.0008256200000000 ] - [ -0.0006840800000000, 0.0002070000000000, 0.0007237600000000 ] - [ -0.0005382900000000, -0.0000049500000000, 0.0007396700000000 ] - [ -0.0004417600000000, -0.0000585200000000, 0.0007870600000000 ] - [ -0.0008296600000000, -0.0021745500000000, -0.0010744200000000 ] - [ 0.0009285200000000, -0.0012139700000000, -0.0004662400000000 ] - [ -0.0002974000000000, -0.0003193900000000, 0.0000083300000000 ] - [ -0.0007668800000000, -0.0012982200000000, 0.0006857300000000 ] - [ 0.0003060300000000, -0.0002032600000000, 0.0001818900000000 ] - [ -0.0002407800000000, -0.0002982800000000, 0.0000203800000000 ] - [ -0.0004715500000000, -0.0014916900000000, 0.0029625800000000 ] - [ -0.0004368100000000, -0.0003993300000000, 0.0001706500000000 ] - [ 0.0002736800000000, -0.0001732400000000, 0.0000181500000000 ] - [ 0.0004151600000000, -0.0014368100000000, -0.0024112000000000 ] - [ -0.0004387400000000, -0.0003080800000000, -0.0001483000000000 ] - [ 0.0003035600000000, -0.0002485000000000, -0.0001064400000000 ] - [ -0.0003084400000000, -0.0014718000000000, 0.0005095200000000 ] - [ 0.0001369600000000, -0.0005507200000000, 0.0001902400000000 ] - [ -0.0002330500000000, 0.0000435300000000, 0.0000858600000000 ] - [ 0.0000833700000000, -0.0006437200000000, -0.0002495400000000 ] - [ 0.0000548700000000, -0.0003030900000000, -0.0001641000000000 ] - [ -0.0001613600000000, 0.0000793500000000, -0.0000587100000000 ] - [ 0.0261458300000000, 0.0354171400000000, 0.0164825400000000 ] - [ -0.0004450500000000, 0.0006345000000000, 0.0000122200000000 ] - [ -0.0001538500000000, 0.0013649100000000, -0.0001964900000000 ] - [ 0.0001163100000000, 0.0014808300000000, -0.0000532700000000 ] - [ -0.0002635700000000, 0.0005746800000000, 0.0000233800000000 ] - [ -0.0000141100000000, 0.0007901500000000, -0.0001438700000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010957600000000, -0.0008457500000000, 0.0017120600000000 ] - [ 0.0004103200000000, -0.0007207700000000, -0.0000919500000000 ] - [ -0.0002462700000000, -0.0000536200000000, 0.0000375200000000 ] - [ -0.0002306000000000, -0.0007394700000000, -0.0002083500000000 ] - [ 0.0005199800000000, -0.0001810800000000, 0.0001224200000000 ] - [ -0.0002570400000000, -0.0000130900000000, 0.0000067400000000 ] - [ 0.0009962200000000, -0.0037024400000000, 0.0007861000000000 ] - [ 0.0000198900000000, -0.0002554500000000, -0.0000384800000000 ] - [ 0.0007968200000000, -0.0000980700000000, -0.0002051500000000 ] - [ -0.0006977000000000, -0.0003232000000000, 0.0003256500000000 ] - [ -0.0000046700000000, -0.0002071700000000, 0.0000644300000000 ] - [ 0.0005360600000000, -0.0001665500000000, 0.0000490300000000 ] - [ -0.0006344300000000, 0.0005938600000000, 0.0001871500000000 ] - [ 0.0008484300000000, 0.0005153300000000, -0.0001659000000000 ] - [ -0.0002933100000000, -0.0000050800000000, 0.0000123800000000 ] - [ -0.0002291700000000, 0.0001159500000000, -0.0000586800000000 ] - [ 0.0005243200000000, 0.0001202300000000, 0.0000511000000000 ] - [ -0.0002988200000000, -0.0000133800000000, 0.0000055500000000 ] - [ -0.0004823900000000, 0.0006113800000000, -0.0000381100000000 ] - [ 0.0000304300000000, 0.0002674600000000, -0.0000103600000000 ] - [ 0.0004322300000000, 0.0002994800000000, 0.0000183900000000 ] - [ -0.0004666000000000, 0.0005309700000000, 0.0000295000000000 ] - [ 0.0000582700000000, 0.0002655900000000, 0.0000072400000000 ] - [ 0.0004143900000000, 0.0002270100000000, -0.0000056800000000 ] - [ 0.0269638200000000, 0.0468241100000000, 0.0158312800000000 ] - [ 0.0004007200000000, -0.0001897300000000, -0.0003963600000000 ] - [ 0.0004503800000000, -0.0001816100000000, -0.0003937600000000 ] - [ 0.0007313200000000, 0.0001966400000000, -0.0002803800000000 ] - [ 0.0004123400000000, -0.0002342600000000, -0.0004121500000000 ] - [ 0.0005109000000000, -0.0002353100000000, -0.0004077200000000 ] - [ 0.0005243800000000, -0.0003386800000000, -0.0006699000000000 ] - [ 0.0003158500000000, -0.0001221100000000, -0.0007468100000000 ] - [ 0.0002732900000000, -0.0005185400000000, -0.0006968300000000 ] - [ 0.0004771200000000, -0.0002140100000000, -0.0007650100000000 ] - [ 0.0003450300000000, -0.0001542300000000, -0.0008244900000000 ] - [ 0.0004055100000000, -0.0003642200000000, -0.0006755400000000 ] - [ 0.0001832900000000, -0.0051371700000000, 0.0022812300000000 ] - [ 0.0001888800000000, 0.0001790400000000, 0.0008964900000000 ] - [ 0.0004368800000000, 0.0001609600000000, 0.0007458300000000 ] - [ 0.0006138200000000, 0.0002165800000000, 0.0002905100000000 ] - [ 0.0003431100000000, 0.0001765100000000, 0.0007861200000000 ] - [ 0.0004923100000000, 0.0001336300000000, 0.0007079400000000 ] - [ -0.0025031900000000, -0.0041558100000000, -0.0037346900000000 ] - [ -0.0005946300000000, 0.0000550200000000, -0.0007579000000000 ] - [ -0.0001236400000000, 0.0002977600000000, -0.0008318400000000 ] - [ -0.0006291700000000, 0.0002582500000000, -0.0002836900000000 ] - [ -0.0005914700000000, 0.0000652600000000, -0.0007577500000000 ] - [ -0.0002692900000000, 0.0001921100000000, -0.0008094900000000 ] - [ 0.0019924800000000, -0.0003708500000000, -0.0005012300000000 ] - [ 0.0004336000000000, 0.0004890200000000, 0.0004598300000000 ] - [ -0.0003014400000000, -0.0003824800000000, 0.0000088000000000 ] - [ 0.0006120500000000, 0.0005048000000000, 0.0003913700000000 ] - [ 0.0004434500000000, 0.0004938900000000, 0.0003946800000000 ] - [ 0.0002334000000000, 0.0005001700000000, 0.0006105600000000 ] - [ -0.0001532700000000, -0.0011413400000000, -0.0005450100000000 ] - [ -0.0005036600000000, -0.0006567400000000, -0.0003968200000000 ] - [ -0.0005490500000000, -0.0004669100000000, -0.0003492400000000 ] - [ -0.0002291700000000, -0.0008141400000000, -0.0005254800000000 ] - [ -0.0005307100000000, -0.0006216300000000, -0.0004765600000000 ] - [ -0.0004982500000000, -0.0004745000000000, -0.0004350100000000 ] - [ -0.0007807800000000, 0.0033891300000000, 0.0001804900000000 ] - [ -0.0005847700000000, -0.0001898900000000, 0.0003141800000000 ] - [ -0.0010395400000000, 0.0003452100000000, 0.0003859500000000 ] - [ -0.0006326900000000, 0.0001681700000000, 0.0002986700000000 ] - [ -0.0005535800000000, -0.0001993600000000, 0.0003611400000000 ] - [ -0.0006760900000000, -0.0000762000000000, 0.0001941800000000 ] - [ -0.0006133600000000, -0.0005778400000000, -0.0016410500000000 ] - [ -0.0002560200000000, 0.0005683000000000, -0.0005515000000000 ] - [ -0.0006426600000000, 0.0003802500000000, -0.0003369300000000 ] - [ -0.0012133300000000, -0.0005945400000000, 0.0012888100000000 ] - [ -0.0004462000000000, 0.0005404000000000, -0.0004567800000000 ] - [ -0.0006466400000000, 0.0003833500000000, -0.0003590300000000 ] - [ 0.0009203200000000, -0.0001776600000000, 0.0000314100000000 ] - [ 0.0002843100000000, 0.0002994500000000, -0.0004028800000000 ] - [ 0.0005840100000000, 0.0003130100000000, -0.0003964300000000 ] - [ 0.0008003200000000, -0.0001462000000000, -0.0004321900000000 ] - [ 0.0001851900000000, 0.0003390100000000, -0.0005088200000000 ] - [ 0.0005554500000000, 0.0002903700000000, -0.0003497200000000 ] - [ -0.0008004700000000, -0.0002056200000000, 0.0005110900000000 ] - [ -0.0005899400000000, 0.0002422200000000, 0.0004005800000000 ] - [ -0.0002567700000000, 0.0003381800000000, 0.0004662400000000 ] - [ -0.0008310400000000, -0.0001740000000000, -0.0000547000000000 ] - [ -0.0005747800000000, 0.0002565100000000, 0.0002973400000000 ] - [ -0.0004044800000000, 0.0003202000000000, 0.0004059200000000 ] - [ -0.0012811700000000, -0.0013002800000000, 0.0007612600000000 ] - [ -0.0002983600000000, -0.0000618500000000, 0.0009632000000000 ] - [ -0.0006127000000000, 0.0000056800000000, 0.0007905700000000 ] - [ -0.0005538700000000, -0.0001532800000000, 0.0009591000000000 ] - [ -0.0004014500000000, 0.0000214600000000, 0.0008060400000000 ] - [ -0.0005247100000000, 0.0000213200000000, 0.0007661500000000 ] - [ 0.0004032600000000, -0.0008580500000000, 0.0005049800000000 ] - [ 0.0004032200000000, -0.0005230500000000, 0.0004548700000000 ] - [ 0.0003163100000000, -0.0008270000000000, 0.0005792600000000 ] - [ 0.0004251000000000, -0.0006885200000000, 0.0004048200000000 ] - [ 0.0004065700000000, -0.0005220800000000, 0.0003947500000000 ] - [ 0.0004548000000000, -0.0006731000000000, 0.0004138000000000 ] - [ 0.0008280400000000, -0.0001979200000000, -0.0006219600000000 ] - [ 0.0003586100000000, 0.0000894200000000, -0.0008169600000000 ] - [ 0.0004596900000000, -0.0001460800000000, -0.0007685600000000 ] - [ 0.0005714900000000, -0.0001595800000000, -0.0009351200000000 ] - [ 0.0003527600000000, 0.0000787200000000, -0.0008354700000000 ] - [ 0.0004088000000000, -0.0002014200000000, -0.0011756900000000 ] - [ 0.0006313600000000, 0.0003128800000000, 0.0013788200000000 ] - [ 0.0003270100000000, -0.0000717100000000, 0.0009101400000000 ] - [ 0.0005096600000000, -0.0000226500000000, 0.0008356400000000 ] - [ 0.0009865600000000, -0.0008793600000000, -0.0020624100000000 ] - [ 0.0003310100000000, -0.0000675700000000, 0.0008177200000000 ] - [ 0.0004586300000000, 0.0000657300000000, 0.0008644900000000 ] - [ -0.0024563900000000, -0.0008694400000000, 0.0012892000000000 ] - [ -0.0006309500000000, -0.0000313100000000, -0.0007370200000000 ] - [ -0.0002597400000000, 0.0000273600000000, -0.0008690600000000 ] - [ -0.0005628000000000, 0.0002643700000000, -0.0011592600000000 ] - [ -0.0005897200000000, 0.0000032300000000, -0.0008186600000000 ] - [ -0.0003185900000000, 0.0000079800000000, -0.0008665600000000 ] - [ -0.0004003900000000, -0.0005549100000000, 0.0004836900000000 ] - [ -0.0003046100000000, -0.0003573900000000, 0.0006503700000000 ] - [ -0.0004944700000000, -0.0000865300000000, 0.0007370100000000 ] - [ -0.0004010900000000, -0.0004250800000000, 0.0008722800000000 ] - [ -0.0003316100000000, -0.0002022500000000, 0.0008204500000000 ] - [ -0.0005203900000000, -0.0001011600000000, 0.0007778600000000 ] - [ 0.0008396600000000, 0.0016099000000000, 0.0010611200000000 ] - [ -0.0009165400000000, 0.0006289500000000, 0.0004875000000000 ] - [ 0.0002764600000000, -0.0002208400000000, 0.0000364500000000 ] - [ 0.0007525900000000, 0.0006732700000000, -0.0006663300000000 ] - [ -0.0002709200000000, -0.0004315400000000, -0.0001950300000000 ] - [ 0.0002160600000000, -0.0002900400000000, -0.0000584500000000 ] - [ 0.0004423800000000, 0.0009435500000000, -0.0030028400000000 ] - [ 0.0004014800000000, -0.0002188700000000, -0.0001519900000000 ] - [ -0.0002170200000000, -0.0004504100000000, -0.0000411500000000 ] - [ -0.0004282500000000, 0.0009182600000000, 0.0024739500000000 ] - [ 0.0004366100000000, -0.0002855700000000, 0.0001377400000000 ] - [ -0.0002676500000000, -0.0003272700000000, 0.0001365400000000 ] - [ 0.0003268700000000, 0.0020823500000000, -0.0005183000000000 ] - [ -0.0001113900000000, 0.0011135100000000, -0.0001879500000000 ] - [ 0.0001830400000000, 0.0005674300000000, -0.0000618800000000 ] - [ -0.0000559300000000, 0.0012065800000000, 0.0002546300000000 ] - [ -0.0000705400000000, 0.0008318500000000, 0.0001688500000000 ] - [ 0.0001516200000000, 0.0005167700000000, 0.0000217000000000 ] - [ -0.0250889400000000, -0.0339193800000000, -0.0158040600000000 ] - [ 0.0004616600000000, -0.0000531500000000, -0.0000129800000000 ] - [ 0.0001405900000000, -0.0008051500000000, 0.0002004700000000 ] - [ -0.0001668700000000, -0.0008596300000000, 0.0000770100000000 ] - [ 0.0002624600000000, 0.0000313100000000, -0.0000274000000000 ] - [ 0.0000770600000000, -0.0002025800000000, 0.0001330900000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0027058800000000, 0.0000158900000000, 0.0042055700000000 ] - [ 0.0005985300000000, 0.0002018100000000, 0.0000895900000000 ] - [ -0.0004739300000000, 0.0001063300000000, 0.0000182000000000 ] - [ 0.0006041700000000, 0.0003796700000000, -0.0005233900000000 ] - [ -0.0000620500000000, 0.0001865200000000, -0.0006312000000000 ] - [ -0.0004350300000000, 0.0001005100000000, -0.0000279400000000 ] - [ 0.0019132400000000, -0.0016159600000000, 0.0021915100000000 ] - [ -0.0000968100000000, -0.0000467600000000, 0.0000643800000000 ] - [ 0.0001934100000000, -0.0000730900000000, 0.0002806800000000 ] - [ -0.0000982800000000, -0.0000703400000000, -0.0004940800000000 ] - [ -0.0000384600000000, -0.0000950400000000, -0.0000519800000000 ] - [ 0.0002728800000000, -0.0001187700000000, -0.0001427900000000 ] - [ 0.0001474300000000, -0.0002088900000000, 0.0001816400000000 ] - [ 0.0001442000000000, -0.0003582400000000, 0.0002475200000000 ] - [ -0.0004379100000000, -0.0000872300000000, 0.0000554200000000 ] - [ 0.0000977000000000, -0.0001427700000000, -0.0001330100000000 ] - [ 0.0003045800000000, -0.0000808800000000, -0.0001629400000000 ] - [ -0.0004233300000000, -0.0000957100000000, -0.0000476800000000 ] - [ -0.0002543700000000, -0.0000001800000000, 0.0000159000000000 ] - [ -0.0000424400000000, 0.0000891300000000, 0.0000253300000000 ] - [ 0.0003084800000000, 0.0000565100000000, -0.0000088300000000 ] - [ -0.0003009500000000, -0.0001133500000000, -0.0000435600000000 ] - [ -0.0000737300000000, 0.0000732800000000, -0.0000195700000000 ] - [ 0.0003665800000000, 0.0000536500000000, 0.0000181500000000 ] - [ -0.0241596800000000, -0.0171877700000000, -0.0265696500000000 ] - [ 0.0006195100000000, -0.0003780800000000, -0.0005014400000000 ] - [ 0.0005901500000000, -0.0003979600000000, -0.0004705800000000 ] - [ 0.0005374700000000, -0.0004274900000000, 0.0000953100000000 ] - [ 0.0005226600000000, -0.0003565900000000, -0.0002882500000000 ] - [ 0.0006382100000000, -0.0003440400000000, -0.0002992000000000 ] - [ 0.0004049000000000, -0.0000301400000000, -0.0009301700000000 ] - [ 0.0004373100000000, -0.0000164300000000, -0.0007776400000000 ] - [ 0.0006265900000000, 0.0002591600000000, -0.0010109600000000 ] - [ 0.0004659500000000, -0.0001808800000000, -0.0006979300000000 ] - [ 0.0004622500000000, -0.0000915200000000, -0.0007915600000000 ] - [ 0.0004926400000000, -0.0002209800000000, -0.0006253400000000 ] - [ -0.0000288500000000, 0.0001551400000000, -0.0005798100000000 ] - [ 0.0005907600000000, 0.0000862200000000, 0.0006623400000000 ] - [ 0.0006303700000000, -0.0000433300000000, 0.0006801700000000 ] - [ 0.0002582000000000, -0.0000067000000000, 0.0016384200000000 ] - [ 0.0005280900000000, 0.0000678900000000, 0.0008651100000000 ] - [ 0.0005175900000000, -0.0000067600000000, 0.0008678500000000 ] - [ 0.0007968200000000, 0.0025740600000000, 0.0013035500000000 ] - [ -0.0003828600000000, 0.0001168400000000, -0.0008263000000000 ] - [ -0.0005714900000000, -0.0000116800000000, -0.0008563700000000 ] - [ -0.0007502300000000, -0.0000212600000000, -0.0006905200000000 ] - [ -0.0004537100000000, 0.0000795200000000, -0.0008131300000000 ] - [ -0.0003638300000000, 0.0000446900000000, -0.0007216600000000 ] - [ -0.0000092400000000, 0.0007599600000000, 0.0004018600000000 ] - [ 0.0005927500000000, 0.0003867500000000, 0.0003694400000000 ] - [ 0.0009550200000000, 0.0012259500000000, 0.0004186900000000 ] - [ 0.0005348600000000, 0.0002001500000000, 0.0005834600000000 ] - [ 0.0005798900000000, 0.0004003900000000, 0.0003564700000000 ] - [ 0.0002925900000000, 0.0004096700000000, 0.0005905400000000 ] - [ -0.0004863500000000, -0.0002394900000000, -0.0004703600000000 ] - [ -0.0004971400000000, -0.0003927600000000, -0.0004362200000000 ] - [ -0.0004643700000000, -0.0003973800000000, -0.0004028700000000 ] - [ -0.0005788300000000, -0.0002654900000000, -0.0002353300000000 ] - [ -0.0005851300000000, -0.0003676300000000, -0.0003530000000000 ] - [ -0.0004641900000000, -0.0003937600000000, -0.0004083900000000 ] - [ 0.0037515200000000, -0.0005483400000000, 0.0023600500000000 ] - [ -0.0003312400000000, -0.0004193500000000, 0.0003917700000000 ] - [ -0.0013128500000000, -0.0003944700000000, 0.0002520600000000 ] - [ -0.0006520000000000, -0.0004985100000000, 0.0006757900000000 ] - [ -0.0003725400000000, -0.0004104600000000, 0.0004739400000000 ] - [ -0.0001103800000000, -0.0006127000000000, 0.0007974100000000 ] - [ -0.0002227900000000, 0.0020627800000000, 0.0006426700000000 ] - [ -0.0006135700000000, 0.0003950900000000, -0.0003023400000000 ] - [ -0.0003572900000000, 0.0004769800000000, -0.0003757500000000 ] - [ -0.0011525000000000, -0.0008682400000000, 0.0006820500000000 ] - [ -0.0004056000000000, 0.0002013900000000, -0.0003731700000000 ] - [ -0.0004831000000000, 0.0004247300000000, -0.0004496800000000 ] - [ 0.0004955700000000, 0.0002999600000000, -0.0005059200000000 ] - [ 0.0003917200000000, 0.0003837800000000, -0.0004082900000000 ] - [ 0.0006759700000000, 0.0002500100000000, -0.0003556200000000 ] - [ 0.0002913200000000, 0.0009042900000000, -0.0003953500000000 ] - [ 0.0005767700000000, 0.0004172400000000, -0.0003211100000000 ] - [ 0.0005215500000000, 0.0003683600000000, -0.0003700800000000 ] - [ -0.0007062900000000, 0.0002544500000000, 0.0001687600000000 ] - [ -0.0004224800000000, 0.0003982400000000, 0.0004467900000000 ] - [ -0.0005252400000000, 0.0002828900000000, 0.0003061700000000 ] - [ -0.0002913000000000, 0.0008563500000000, 0.0008584100000000 ] - [ -0.0003446400000000, 0.0004398200000000, 0.0004410000000000 ] - [ -0.0005468100000000, 0.0003829900000000, 0.0004180700000000 ] - [ -0.0005403400000000, 0.0004165900000000, 0.0004081500000000 ] - [ -0.0004625800000000, 0.0001590600000000, 0.0006649100000000 ] - [ -0.0003785800000000, 0.0001889500000000, 0.0007806600000000 ] - [ -0.0005223200000000, 0.0000130100000000, 0.0010860600000000 ] - [ -0.0003956100000000, 0.0000305600000000, 0.0009051200000000 ] - [ -0.0004030500000000, 0.0000927300000000, 0.0008225000000000 ] - [ 0.0005931100000000, -0.0002663200000000, 0.0003129300000000 ] - [ 0.0005727300000000, -0.0003470300000000, 0.0003517100000000 ] - [ 0.0005054400000000, -0.0002622100000000, 0.0003493300000000 ] - [ 0.0004596200000000, -0.0003688500000000, 0.0004246000000000 ] - [ 0.0005168500000000, -0.0003896300000000, 0.0003713900000000 ] - [ 0.0004973700000000, -0.0003489100000000, 0.0004314400000000 ] - [ 0.0005501800000000, -0.0000736100000000, -0.0008692400000000 ] - [ 0.0004615200000000, 0.0000751200000000, -0.0008245000000000 ] - [ 0.0004104500000000, 0.0000555900000000, -0.0010069100000000 ] - [ 0.0003575100000000, 0.0001736400000000, -0.0006899600000000 ] - [ 0.0004396800000000, 0.0001219700000000, -0.0007590000000000 ] - [ 0.0006425500000000, 0.0003268800000000, -0.0004888300000000 ] - [ -0.0006305000000000, -0.0011854300000000, 0.0020786800000000 ] - [ 0.0004758300000000, -0.0001007600000000, 0.0008123100000000 ] - [ 0.0005637600000000, -0.0001078700000000, 0.0008617900000000 ] - [ 0.0008224400000000, 0.0024852800000000, 0.0037309600000000 ] - [ 0.0008119400000000, 0.0000633800000000, 0.0007375700000000 ] - [ 0.0004915800000000, -0.0001349100000000, 0.0006862300000000 ] - [ -0.0011663500000000, -0.0009985000000000, -0.0023743900000000 ] - [ -0.0004022000000000, -0.0001138400000000, -0.0008714200000000 ] - [ 0.0003450300000000, -0.0006930800000000, -0.0010590400000000 ] - [ -0.0006176100000000, -0.0002013700000000, -0.0000419600000000 ] - [ -0.0004297800000000, -0.0001255500000000, -0.0007503900000000 ] - [ -0.0005519700000000, -0.0000797000000000, -0.0005864300000000 ] - [ -0.0005861000000000, 0.0002461500000000, 0.0009777000000000 ] - [ -0.0004976300000000, -0.0000091000000000, 0.0008918900000000 ] - [ -0.0003741500000000, -0.0000553400000000, 0.0008319100000000 ] - [ -0.0006234600000000, -0.0001738400000000, 0.0006539000000000 ] - [ -0.0003854900000000, -0.0001622800000000, 0.0007579700000000 ] - [ -0.0004436600000000, -0.0000949700000000, 0.0007796600000000 ] - [ -0.0004642400000000, -0.0021773900000000, 0.0001070400000000 ] - [ 0.0003868500000000, -0.0006441200000000, -0.0000708400000000 ] - [ -0.0002550000000000, -0.0003452500000000, 0.0000586700000000 ] - [ 0.0006875100000000, 0.0004006100000000, -0.0003829100000000 ] - [ -0.0000879900000000, 0.0000522000000000, -0.0001564700000000 ] - [ -0.0001360100000000, -0.0002748800000000, -0.0000266400000000 ] - [ 0.0007114700000000, 0.0007399800000000, 0.0007739800000000 ] - [ -0.0001398300000000, -0.0003672900000000, 0.0001314600000000 ] - [ -0.0003740200000000, 0.0002120600000000, -0.0002431700000000 ] - [ -0.0001651200000000, -0.0018058900000000, -0.0020332500000000 ] - [ -0.0003638600000000, -0.0004093700000000, -0.0002031900000000 ] - [ 0.0001779300000000, -0.0002621600000000, -0.0000415500000000 ] - [ 0.0000299500000000, -0.0000377500000000, 0.0005425700000000 ] - [ -0.0000809600000000, 0.0002089100000000, 0.0003277900000000 ] - [ -0.0001862600000000, 0.0002425600000000, 0.0001359100000000 ] - [ 0.0001279500000000, -0.0000018800000000, -0.0005185300000000 ] - [ 0.0000611500000000, 0.0001352300000000, -0.0002602000000000 ] - [ -0.0001129400000000, 0.0002537200000000, -0.0001082400000000 ] - [ 0.0153712100000000, 0.0156028200000000, 0.0138242700000000 ] - [ -0.0004140800000000, 0.0002563700000000, 0.0002084400000000 ] - [ -0.0002404100000000, 0.0002911100000000, 0.0008904200000000 ] - [ 0.0007026600000000, 0.0006073500000000, -0.0019187800000000 ] - [ -0.0001531800000000, 0.0003656900000000, -0.0001630700000000 ] - [ -0.0002412700000000, 0.0006099000000000, -0.0005021300000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ -0.0028863700000000, 0.0002228000000000, -0.0044239000000000 ] - [ 0.0001086700000000, -0.0000515000000000, -0.0001083300000000 ] - [ -0.0002346900000000, 0.0000450300000000, 0.0000106600000000 ] - [ -0.0006134800000000, -0.0001254700000000, 0.0005460700000000 ] - [ 0.0007794400000000, -0.0000315200000000, 0.0006212800000000 ] - [ -0.0002729600000000, 0.0000661700000000, 0.0000368600000000 ] - [ -0.0026093400000000, 0.0014219700000000, -0.0022351800000000 ] - [ 0.0001001300000000, -0.0001981100000000, -0.0000720500000000 ] - [ 0.0005203100000000, -0.0000713700000000, -0.0002791500000000 ] - [ -0.0006337500000000, -0.0000711100000000, 0.0005004100000000 ] - [ 0.0000329400000000, -0.0001335400000000, 0.0000594300000000 ] - [ 0.0004586700000000, -0.0000275200000000, 0.0001671000000000 ] - [ -0.0001388000000000, -0.0000229100000000, -0.0001696700000000 ] - [ 0.0005577500000000, 0.0001957400000000, -0.0002628300000000 ] - [ -0.0002786100000000, -0.0000734200000000, -0.0000228200000000 ] - [ -0.0000822300000000, -0.0000973100000000, 0.0001263400000000 ] - [ 0.0003840000000000, -0.0000768200000000, 0.0001434400000000 ] - [ -0.0002834800000000, -0.0000770300000000, 0.0000455400000000 ] - [ -0.0004593700000000, 0.0001347400000000, -0.0000433000000000 ] - [ 0.0000224700000000, 0.0001463900000000, -0.0000140600000000 ] - [ 0.0004240200000000, 0.0001050900000000, 0.0000164500000000 ] - [ -0.0004103300000000, 0.0002554000000000, 0.0000459400000000 ] - [ 0.0000626000000000, 0.0001751000000000, 0.0000156500000000 ] - [ 0.0003566900000000, 0.0000896000000000, 0.0000019800000000 ] - [ 0.0250784600000000, 0.0161476000000000, 0.0259271900000000 ] - [ 0.0003136100000000, -0.0004183500000000, -0.0003428000000000 ] - [ 0.0004362300000000, -0.0003749000000000, -0.0003098100000000 ] - [ 0.0004160200000000, -0.0003603500000000, -0.0007624500000000 ] - [ 0.0003408100000000, -0.0003925100000000, -0.0005077000000000 ] - [ 0.0003914000000000, -0.0004139000000000, -0.0005220500000000 ] - [ 0.0004780800000000, -0.0001851200000000, -0.0006954700000000 ] - [ 0.0002959200000000, -0.0001161600000000, -0.0007572800000000 ] - [ 0.0004386400000000, -0.0003774800000000, -0.0005772100000000 ] - [ 0.0004138000000000, -0.0001026400000000, -0.0009028000000000 ] - [ 0.0003272400000000, -0.0001247900000000, -0.0008597700000000 ] - [ 0.0005309800000000, 0.0000073800000000, -0.0009854900000000 ] - [ 0.0009310200000000, 0.0000030000000000, 0.0021239100000000 ] - [ 0.0003797700000000, 0.0000798500000000, 0.0009258200000000 ] - [ 0.0002668700000000, 0.0001449200000000, 0.0009509300000000 ] - [ 0.0005889100000000, 0.0002532200000000, -0.0000045900000000 ] - [ 0.0003722000000000, 0.0001538500000000, 0.0007510700000000 ] - [ 0.0004290900000000, 0.0001571500000000, 0.0006834700000000 ] - [ -0.0017292500000000, -0.0023590700000000, -0.0029168600000000 ] - [ -0.0005610700000000, 0.0000341500000000, -0.0007640100000000 ] - [ -0.0002558300000000, 0.0001924100000000, -0.0007013400000000 ] - [ -0.0002107900000000, 0.0002523500000000, -0.0009311100000000 ] - [ -0.0005059500000000, 0.0000676400000000, -0.0008304300000000 ] - [ -0.0003834400000000, 0.0001397400000000, -0.0009162900000000 ] - [ 0.0010184500000000, 0.0000325500000000, 0.0003339800000000 ] - [ 0.0003949200000000, 0.0004883400000000, 0.0004811700000000 ] - [ -0.0000658100000000, -0.0004655200000000, 0.0003522400000000 ] - [ 0.0004723800000000, 0.0005832400000000, 0.0002679500000000 ] - [ 0.0004240600000000, 0.0004793900000000, 0.0003877300000000 ] - [ 0.0006117100000000, 0.0003644300000000, 0.0002716800000000 ] - [ -0.0003485000000000, -0.0005178400000000, -0.0003615800000000 ] - [ -0.0005351000000000, -0.0004442500000000, -0.0003369900000000 ] - [ -0.0005418000000000, -0.0004032300000000, -0.0003321600000000 ] - [ -0.0002807900000000, -0.0005736600000000, -0.0005430200000000 ] - [ -0.0005080800000000, -0.0005194200000000, -0.0004844000000000 ] - [ -0.0004709300000000, -0.0004293000000000, -0.0004591400000000 ] - [ -0.0046889400000000, -0.0002372300000000, -0.0016055700000000 ] - [ -0.0005252600000000, -0.0003224100000000, 0.0003692600000000 ] - [ 0.0002368800000000, -0.0004496100000000, 0.0005090900000000 ] - [ -0.0004333500000000, -0.0002633700000000, 0.0001864900000000 ] - [ -0.0005053500000000, -0.0003152200000000, 0.0003711600000000 ] - [ -0.0008390400000000, -0.0002205900000000, 0.0000007000000000 ] - [ -0.0006994600000000, -0.0012898500000000, -0.0014947100000000 ] - [ -0.0003915100000000, 0.0004833200000000, -0.0004304000000000 ] - [ -0.0006063600000000, 0.0003582000000000, -0.0003371300000000 ] - [ 0.0002191900000000, 0.0016154700000000, -0.0014789400000000 ] - [ -0.0005416300000000, 0.0006095600000000, -0.0004816400000000 ] - [ -0.0005241600000000, 0.0004275600000000, -0.0004127900000000 ] - [ 0.0005875200000000, 0.0005070200000000, -0.0003800700000000 ] - [ 0.0003531800000000, 0.0003821800000000, -0.0004129000000000 ] - [ 0.0003909000000000, 0.0005145100000000, -0.0005040600000000 ] - [ 0.0007279100000000, -0.0000180800000000, -0.0002976600000000 ] - [ 0.0002389500000000, 0.0003964700000000, -0.0004783600000000 ] - [ 0.0004991900000000, 0.0003800600000000, -0.0003719700000000 ] - [ -0.0003133800000000, 0.0005663700000000, 0.0005942600000000 ] - [ -0.0005024500000000, 0.0003468300000000, 0.0004412900000000 ] - [ -0.0004193400000000, 0.0005057500000000, 0.0004186000000000 ] - [ -0.0008056900000000, -0.0000762600000000, -0.0000168200000000 ] - [ -0.0005247400000000, 0.0003264300000000, 0.0003225700000000 ] - [ -0.0004162900000000, 0.0004012600000000, 0.0003956500000000 ] - [ -0.0004356500000000, -0.0002288600000000, 0.0011789800000000 ] - [ -0.0003242200000000, 0.0000432100000000, 0.0009439100000000 ] - [ -0.0005237300000000, 0.0000528700000000, 0.0008338700000000 ] - [ -0.0005027200000000, 0.0001525900000000, 0.0005641300000000 ] - [ -0.0004054800000000, 0.0001273600000000, 0.0007081600000000 ] - [ -0.0004572300000000, 0.0000797800000000, 0.0007595300000000 ] - [ 0.0004394400000000, -0.0005582400000000, 0.0005042300000000 ] - [ 0.0004019800000000, -0.0004656200000000, 0.0004582800000000 ] - [ 0.0004155200000000, -0.0004896700000000, 0.0005361000000000 ] - [ 0.0005115200000000, -0.0004640600000000, 0.0003135200000000 ] - [ 0.0004086800000000, -0.0004647500000000, 0.0003814500000000 ] - [ 0.0004876200000000, -0.0004537100000000, 0.0003236100000000 ] - [ 0.0003755200000000, 0.0002072100000000, -0.0007573900000000 ] - [ 0.0003161700000000, 0.0001319500000000, -0.0008128100000000 ] - [ 0.0005763600000000, 0.0001289200000000, -0.0006146400000000 ] - [ 0.0005203500000000, -0.0000367400000000, -0.0008556800000000 ] - [ 0.0003041300000000, 0.0001169600000000, -0.0008589100000000 ] - [ 0.0004169500000000, -0.0001224300000000, -0.0010961500000000 ] - [ 0.0014755000000000, 0.0010267700000000, -0.0005572600000000 ] - [ 0.0004234700000000, -0.0001043600000000, 0.0008223800000000 ] - [ 0.0003595000000000, -0.0001245100000000, 0.0007637700000000 ] - [ -0.0000212000000000, -0.0025898600000000, -0.0020390700000000 ] - [ 0.0002030100000000, -0.0002237000000000, 0.0008418400000000 ] - [ 0.0003809700000000, -0.0000503700000000, 0.0009215100000000 ] - [ 0.0002402500000000, 0.0008368700000000, 0.0007351000000000 ] - [ -0.0005458500000000, -0.0001311300000000, -0.0007108200000000 ] - [ -0.0011790700000000, 0.0004550200000000, -0.0005866400000000 ] - [ -0.0003127600000000, 0.0001212100000000, -0.0014926500000000 ] - [ -0.0005261400000000, -0.0000410000000000, -0.0008608100000000 ] - [ -0.0002493200000000, -0.0000637100000000, -0.0009705200000000 ] - [ -0.0004152800000000, -0.0004353100000000, 0.0005848300000000 ] - [ -0.0003413000000000, -0.0002099300000000, 0.0007629100000000 ] - [ -0.0004593400000000, -0.0000836200000000, 0.0007669000000000 ] - [ -0.0004008000000000, -0.0000536000000000, 0.0009603100000000 ] - [ -0.0004021500000000, -0.0000681700000000, 0.0008429500000000 ] - [ -0.0004503500000000, -0.0000960700000000, 0.0008222300000000 ] - [ 0.0004601400000000, 0.0016246000000000, -0.0001436100000000 ] - [ -0.0003786700000000, 0.0000613800000000, 0.0000902000000000 ] - [ 0.0002409700000000, -0.0001882400000000, -0.0000058100000000 ] - [ -0.0007046100000000, -0.0010291900000000, 0.0004059400000000 ] - [ 0.0001210200000000, -0.0006737100000000, 0.0001426700000000 ] - [ 0.0001070500000000, -0.0003180500000000, -0.0000021300000000 ] - [ -0.0007607600000000, -0.0013132000000000, -0.0008344100000000 ] - [ 0.0001048400000000, -0.0002371300000000, -0.0001047400000000 ] - [ 0.0004411000000000, -0.0008422200000000, 0.0002301200000000 ] - [ 0.0001404000000000, 0.0012884000000000, 0.0021194400000000 ] - [ 0.0003667700000000, -0.0001903100000000, 0.0001974700000000 ] - [ -0.0001396200000000, -0.0003058700000000, 0.0000776300000000 ] - [ -0.0000249200000000, 0.0006337200000000, -0.0005423200000000 ] - [ 0.0001080400000000, 0.0003514900000000, -0.0003239300000000 ] - [ 0.0001369100000000, 0.0003666500000000, -0.0001114000000000 ] - [ -0.0001007700000000, 0.0005640100000000, 0.0005300700000000 ] - [ -0.0000833400000000, 0.0003895700000000, 0.0002679400000000 ] - [ 0.0001030600000000, 0.0003392900000000, 0.0000631200000000 ] - [ -0.0151774000000000, -0.0146840000000000, -0.0139284600000000 ] - [ 0.0004234100000000, 0.0003228300000000, -0.0002060900000000 ] - [ 0.0002383200000000, 0.0002640300000000, -0.0009067000000000 ] - [ -0.0007767700000000, 0.0000171600000000, 0.0019581800000000 ] - [ 0.0001658800000000, 0.0002305400000000, 0.0001519600000000 ] - [ 0.0003103100000000, -0.0000245500000000, 0.0004934000000000 ]- atom: 31 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0000511800000000, 0.0002325300000000, -0.0000080800000000 ] - [ 0.0007332500000000, -0.0001958700000000, -0.0001000500000000 ] - [ -0.0005242700000000, -0.0000218900000000, 0.0000204900000000 ] - [ -0.0000322000000000, 0.0001727700000000, 0.0000153100000000 ] - [ 0.0005391900000000, -0.0000340300000000, -0.0000097500000000 ] - [ -0.0004733900000000, 0.0000406800000000, -0.0000163900000000 ] - [ -0.0000473600000000, 0.0002727600000000, 0.0001906500000000 ] - [ -0.0004768500000000, -0.0007813000000000, -0.0003748700000000 ] - [ 0.0001173300000000, -0.0000375100000000, 0.0000433800000000 ] - [ -0.0001918100000000, 0.0000378900000000, -0.0001305500000000 ] - [ -0.0001975700000000, -0.0001348800000000, 0.0003094200000000 ] - [ 0.0001623000000000, -0.0000218900000000, 0.0000071800000000 ] - [ -0.0001659100000000, -0.0004237400000000, 0.0001208500000000 ] - [ 0.0008585100000000, 0.0001689700000000, 0.0000460500000000 ] - [ -0.0005155000000000, -0.0000079300000000, 0.0000096300000000 ] - [ -0.0000814800000000, -0.0002146800000000, -0.0000907900000000 ] - [ 0.0006407900000000, -0.0001899300000000, -0.0000824000000000 ] - [ -0.0004679100000000, -0.0000400100000000, -0.0000080300000000 ] - [ -0.0001865200000000, 0.0001622500000000, -0.0000020700000000 ] - [ -0.0002984500000000, 0.0003761100000000, 0.0002616600000000 ] - [ 0.0000927500000000, 0.0000400500000000, 0.0000046300000000 ] - [ -0.0001566500000000, 0.0000647800000000, -0.0000126000000000 ] - [ -0.0001611300000000, 0.0003489900000000, -0.0001968500000000 ] - [ 0.0001408400000000, 0.0000608000000000, 0.0000718000000000 ] - [ 0.0004383500000000, -0.0004735700000000, -0.0004907300000000 ] - [ 0.0005464600000000, -0.0001091100000000, -0.0003193400000000 ] - [ 0.0006930100000000, -0.0003130000000000, -0.0003105900000000 ] - [ 0.0004572500000000, -0.0003973400000000, -0.0002841100000000 ] - [ 0.0004547400000000, -0.0002229000000000, -0.0004096600000000 ] - [ 0.0006880800000000, -0.0002946300000000, -0.0003330600000000 ] - [ -0.0440906200000000, -0.0161740100000000, -0.0179096200000000 ] - [ 0.0007230800000000, 0.0000075200000000, -0.0006847000000000 ] - [ 0.0008844700000000, 0.0000117400000000, -0.0007050500000000 ] - [ 0.0001593300000000, -0.0003171900000000, -0.0006830100000000 ] - [ 0.0005810700000000, -0.0000926100000000, -0.0007481000000000 ] - [ 0.0007088900000000, -0.0001524500000000, -0.0006383100000000 ] - [ 0.0004312700000000, 0.0002518300000000, 0.0006752700000000 ] - [ 0.0004709000000000, 0.0001085600000000, 0.0007746000000000 ] - [ 0.0005823900000000, 0.0000298300000000, 0.0007708600000000 ] - [ 0.0003968100000000, 0.0002026200000000, 0.0008297000000000 ] - [ 0.0004257300000000, 0.0001596100000000, 0.0008081000000000 ] - [ 0.0006033900000000, 0.0000511900000000, 0.0007395700000000 ] - [ -0.0005742600000000, 0.0001310600000000, -0.0007949300000000 ] - [ -0.0004788500000000, 0.0001024000000000, -0.0007585000000000 ] - [ -0.0003617000000000, 0.0001467300000000, -0.0007809500000000 ] - [ -0.0006101000000000, 0.0002210800000000, -0.0006646300000000 ] - [ -0.0004938200000000, 0.0000986200000000, -0.0008197000000000 ] - [ -0.0003059800000000, 0.0001526100000000, -0.0008112500000000 ] - [ -0.0010462700000000, 0.0001056200000000, 0.0008357100000000 ] - [ 0.0009184000000000, 0.0004013100000000, 0.0002336900000000 ] - [ 0.0008014800000000, 0.0000617400000000, 0.0002645200000000 ] - [ 0.0002176600000000, 0.0005622700000000, 0.0005939400000000 ] - [ 0.0006504000000000, 0.0004435000000000, 0.0003084700000000 ] - [ 0.0006112100000000, 0.0002489700000000, 0.0003527100000000 ] - [ 0.0007028300000000, -0.0002089600000000, -0.0011647200000000 ] - [ 0.0008731900000000, -0.0023958600000000, 0.0003455600000000 ] - [ -0.0002863600000000, -0.0005281800000000, -0.0004285200000000 ] - [ -0.0005115700000000, -0.0003138000000000, -0.0002201100000000 ] - [ -0.0009134600000000, -0.0005245000000000, -0.0002648200000000 ] - [ -0.0003140700000000, -0.0005097800000000, -0.0004811300000000 ] - [ -0.0006970300000000, -0.0002498900000000, 0.0002520200000000 ] - [ -0.0004113100000000, -0.0002667300000000, 0.0003716700000000 ] - [ -0.0004913200000000, -0.0004781600000000, 0.0003683900000000 ] - [ -0.0007807000000000, -0.0002444100000000, 0.0003405500000000 ] - [ -0.0004202600000000, -0.0002071100000000, 0.0003513700000000 ] - [ -0.0003962100000000, -0.0004711000000000, 0.0004299500000000 ] - [ -0.0005721900000000, 0.0000743400000000, -0.0002522900000000 ] - [ 0.0014963200000000, 0.0024591700000000, -0.0016023600000000 ] - [ -0.0002582700000000, 0.0005232200000000, -0.0004327500000000 ] - [ -0.0005709000000000, 0.0002453000000000, -0.0004005100000000 ] - [ -0.0007464400000000, 0.0005231500000000, -0.0001676300000000 ] - [ -0.0003691900000000, 0.0005046000000000, -0.0004586700000000 ] - [ 0.0006057600000000, 0.0007413900000000, -0.0003685000000000 ] - [ 0.0002703700000000, 0.0003052900000000, -0.0004839700000000 ] - [ 0.0007202800000000, 0.0003195400000000, -0.0003526300000000 ] - [ 0.0004418200000000, 0.0005587200000000, -0.0003916600000000 ] - [ 0.0004512200000000, 0.0002471000000000, -0.0002721800000000 ] - [ 0.0006768400000000, 0.0003206600000000, -0.0002958900000000 ] - [ -0.0006358500000000, 0.0011543500000000, 0.0003139700000000 ] - [ -0.0004667200000000, 0.0002427000000000, 0.0003792100000000 ] - [ -0.0002983600000000, 0.0005424300000000, 0.0004217800000000 ] - [ -0.0006820100000000, 0.0004041400000000, 0.0004114100000000 ] - [ -0.0004376200000000, 0.0003410800000000, 0.0003672900000000 ] - [ -0.0004028100000000, 0.0004700500000000, 0.0004254700000000 ] - [ 0.0009108000000000, -0.0002745200000000, 0.0006284000000000 ] - [ 0.0057801400000000, 0.0046546100000000, 0.0034121900000000 ] - [ -0.0002429600000000, 0.0002023100000000, 0.0008532700000000 ] - [ -0.0005806500000000, -0.0000270300000000, 0.0009240000000000 ] - [ -0.0007739100000000, -0.0000139900000000, 0.0008582000000000 ] - [ -0.0002770200000000, 0.0001260000000000, 0.0008371100000000 ] - [ -0.0011459200000000, -0.0009844600000000, -0.0000097400000000 ] - [ 0.0007526600000000, -0.0004064100000000, 0.0003409200000000 ] - [ 0.0009055400000000, -0.0001747700000000, 0.0001472000000000 ] - [ -0.0004157600000000, -0.0006229700000000, 0.0014019700000000 ] - [ 0.0006344500000000, -0.0004515700000000, 0.0002640400000000 ] - [ 0.0007452700000000, -0.0002524300000000, 0.0003320600000000 ] - [ -0.0007568200000000, 0.0003693800000000, -0.0011502500000000 ] - [ 0.0007682600000000, 0.0000153300000000, -0.0006340200000000 ] - [ 0.0007460000000000, -0.0001046600000000, -0.0010108300000000 ] - [ -0.0007949900000000, -0.0004344700000000, -0.0005297200000000 ] - [ 0.0006373200000000, 0.0000159200000000, -0.0008038900000000 ] - [ 0.0009150900000000, -0.0000179500000000, -0.0005481400000000 ] - [ 0.0004365400000000, 0.0000255400000000, 0.0008502800000000 ] - [ 0.0004764400000000, -0.0000410000000000, 0.0008051600000000 ] - [ 0.0006173200000000, -0.0000627200000000, 0.0007902200000000 ] - [ 0.0004021700000000, -0.0000439500000000, 0.0008132700000000 ] - [ 0.0005183800000000, -0.0000544200000000, 0.0008172100000000 ] - [ 0.0005725900000000, -0.0000467200000000, 0.0007648000000000 ] - [ -0.0006205300000000, 0.0001178000000000, -0.0008681500000000 ] - [ -0.0004990500000000, -0.0000979600000000, -0.0007915500000000 ] - [ -0.0003666900000000, -0.0001448800000000, -0.0008509600000000 ] - [ -0.0006138900000000, 0.0000505900000000, -0.0007194900000000 ] - [ -0.0004786400000000, -0.0000734000000000, -0.0008176700000000 ] - [ -0.0003708900000000, -0.0000827000000000, -0.0007672700000000 ] - [ 0.0004376100000000, -0.0004284600000000, 0.0015077900000000 ] - [ 0.0008789000000000, -0.0004535500000000, -0.0020873500000000 ] - [ -0.0002288600000000, -0.0001704200000000, 0.0007878200000000 ] - [ -0.0005589600000000, -0.0002338000000000, 0.0005224700000000 ] - [ 0.0009545700000000, 0.0009822800000000, 0.0034169200000000 ] - [ -0.0002564900000000, -0.0001640900000000, 0.0008776100000000 ] - [ -0.0011251800000000, 0.0006273900000000, -0.0005122500000000 ] - [ 0.0145708300000000, 0.0127554000000000, -0.0048614600000000 ] - [ -0.0007961000000000, -0.0002361600000000, 0.0002226200000000 ] - [ -0.0001284800000000, 0.0000231400000000, 0.0001765900000000 ] - [ 0.0013667500000000, -0.0009849700000000, -0.0005948700000000 ] - [ -0.0005284700000000, -0.0003748800000000, -0.0002122800000000 ] - [ -0.0000209300000000, -0.0010687800000000, -0.0001811500000000 ] - [ 0.0000447400000000, -0.0002546900000000, 0.0001031300000000 ] - [ -0.0003332000000000, -0.0004337600000000, -0.0000777100000000 ] - [ 0.0002190100000000, -0.0004116300000000, 0.0000877600000000 ] - [ -0.0000508200000000, -0.0002073000000000, -0.0001055500000000 ] - [ -0.0002573200000000, -0.0003365100000000, -0.0000013900000000 ] - [ -0.0013175100000000, 0.0004351200000000, 0.0010301800000000 ] - [ 0.0197725200000000, -0.0014998400000000, 0.0195723100000000 ] - [ -0.0007985000000000, 0.0004492600000000, -0.0000324600000000 ] - [ -0.0005515300000000, 0.0001224300000000, -0.0008829000000000 ] - [ 0.0021386800000000, 0.0010362400000000, 0.0000160000000000 ] - [ -0.0004812700000000, 0.0004402300000000, 0.0000431100000000 ] - [ 0.0002813300000000, 0.0001442700000000, 0.0001770100000000 ] - [ -0.0000929200000000, 0.0000218400000000, -0.0000891500000000 ] - [ -0.0002956300000000, 0.0002345800000000, -0.0000137700000000 ] - [ 0.0002063400000000, 0.0001134100000000, -0.0000703800000000 ] - [ -0.0000010300000000, 0.0000408400000000, 0.0000629200000000 ] - [ -0.0002448800000000, 0.0002622300000000, -0.0000700200000000 ]- atom: 31 displacement: [ -0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ 0.0000531300000000, -0.0000069700000000, -0.0000092600000000 ] - [ -0.0000247100000000, 0.0003587600000000, 0.0000834300000000 ] - [ -0.0001815200000000, 0.0001791300000000, 0.0000093800000000 ] - [ 0.0000229400000000, 0.0000695200000000, 0.0000035500000000 ] - [ 0.0001783200000000, 0.0001953500000000, -0.0000023800000000 ] - [ -0.0002349000000000, 0.0001316400000000, 0.0000225900000000 ] - [ -0.0006755500000000, -0.0004290900000000, -0.0002234900000000 ] - [ 0.0004809800000000, 0.0005632300000000, 0.0003621100000000 ] - [ 0.0005992100000000, -0.0001049400000000, -0.0000420800000000 ] - [ -0.0005430200000000, -0.0001750200000000, 0.0001353500000000 ] - [ 0.0001924100000000, -0.0000803900000000, -0.0003020100000000 ] - [ 0.0005722700000000, -0.0001177400000000, 0.0000159000000000 ] - [ 0.0001783600000000, 0.0001965900000000, -0.0001128800000000 ] - [ -0.0001557200000000, -0.0003196600000000, -0.0000624400000000 ] - [ -0.0002000200000000, -0.0001536800000000, 0.0000229500000000 ] - [ 0.0000995600000000, -0.0000129200000000, 0.0000824300000000 ] - [ 0.0000476800000000, 0.0000299500000000, 0.0000616800000000 ] - [ -0.0002363000000000, -0.0001261100000000, 0.0000048700000000 ] - [ -0.0005563500000000, -0.0000675900000000, -0.0000514900000000 ] - [ 0.0002784300000000, -0.0001616200000000, -0.0002463900000000 ] - [ 0.0006433500000000, 0.0001093900000000, 0.0000028200000000 ] - [ -0.0005600700000000, 0.0000629700000000, 0.0000135400000000 ] - [ 0.0001494700000000, -0.0001280900000000, 0.0001919200000000 ] - [ 0.0005843300000000, 0.0000856500000000, -0.0000524500000000 ] - [ 0.0006060100000000, -0.0003251500000000, -0.0003839200000000 ] - [ 0.0004519000000000, -0.0006474800000000, -0.0004845500000000 ] - [ 0.0003847000000000, -0.0004355400000000, -0.0004328500000000 ] - [ 0.0005424700000000, -0.0003507500000000, -0.0003284700000000 ] - [ 0.0004598000000000, -0.0004766100000000, -0.0003408200000000 ] - [ 0.0004122000000000, -0.0004155800000000, -0.0004456100000000 ] - [ 0.0445841300000000, 0.0156536000000000, 0.0159251500000000 ] - [ 0.0000696700000000, -0.0001118700000000, -0.0008152700000000 ] - [ 0.0002297200000000, -0.0001115800000000, -0.0008744800000000 ] - [ 0.0007868000000000, 0.0000385600000000, -0.0008839800000000 ] - [ 0.0002650200000000, -0.0001139100000000, -0.0008942400000000 ] - [ 0.0003869100000000, -0.0000526600000000, -0.0009382900000000 ] - [ 0.0005068600000000, -0.0000699100000000, 0.0008536700000000 ] - [ 0.0005437400000000, 0.0000492400000000, 0.0007940000000000 ] - [ 0.0003654000000000, 0.0000513700000000, 0.0008426000000000 ] - [ 0.0005004900000000, 0.0000502500000000, 0.0007972500000000 ] - [ 0.0005357600000000, 0.0000478100000000, 0.0007749700000000 ] - [ 0.0004089500000000, 0.0000780600000000, 0.0007820600000000 ] - [ -0.0003996200000000, 0.0001034100000000, -0.0007851600000000 ] - [ -0.0005297400000000, 0.0000262400000000, -0.0007972900000000 ] - [ -0.0005301500000000, 0.0000224500000000, -0.0007418300000000 ] - [ -0.0004255300000000, 0.0000005300000000, -0.0009316200000000 ] - [ -0.0005438700000000, 0.0000188200000000, -0.0007941100000000 ] - [ -0.0004854700000000, 0.0000139100000000, -0.0008096100000000 ] - [ 0.0021044600000000, 0.0006387900000000, -0.0001468000000000 ] - [ 0.0001350600000000, 0.0004384100000000, 0.0005783700000000 ] - [ 0.0001428000000000, 0.0006729100000000, 0.0004615900000000 ] - [ 0.0008271800000000, 0.0001915800000000, 0.0002338600000000 ] - [ 0.0004167600000000, 0.0004146800000000, 0.0003818400000000 ] - [ 0.0003503700000000, 0.0004933900000000, 0.0004848200000000 ] - [ -0.0016062500000000, -0.0005231100000000, 0.0003778200000000 ] - [ -0.0019612700000000, 0.0015781900000000, -0.0010535400000000 ] - [ -0.0007702100000000, -0.0002394300000000, -0.0002560400000000 ] - [ -0.0004113400000000, -0.0004949800000000, -0.0005095800000000 ] - [ -0.0002640600000000, -0.0003337300000000, -0.0005324500000000 ] - [ -0.0006587700000000, -0.0002897600000000, -0.0003542100000000 ] - [ -0.0003211300000000, -0.0004907600000000, 0.0004540600000000 ] - [ -0.0004981600000000, -0.0004282300000000, 0.0003373700000000 ] - [ -0.0006395900000000, -0.0003431100000000, 0.0003480900000000 ] - [ -0.0003745700000000, -0.0004633000000000, 0.0004862800000000 ] - [ -0.0005028100000000, -0.0004860300000000, 0.0004638300000000 ] - [ -0.0005974900000000, -0.0003235700000000, 0.0003308000000000 ] - [ -0.0004119900000000, 0.0006822900000000, -0.0005444300000000 ] - [ -0.0025643400000000, -0.0016269800000000, 0.0009338200000000 ] - [ -0.0007445000000000, 0.0002886300000000, -0.0002343600000000 ] - [ -0.0004228400000000, 0.0004738100000000, -0.0003685100000000 ] - [ -0.0002494400000000, 0.0002518700000000, -0.0006587200000000 ] - [ -0.0006994100000000, 0.0003079700000000, -0.0003632800000000 ] - [ 0.0005409900000000, 0.0000320300000000, -0.0004963800000000 ] - [ 0.0005175400000000, 0.0004094200000000, -0.0002962500000000 ] - [ 0.0004120500000000, 0.0004026800000000, -0.0004727100000000 ] - [ 0.0006454500000000, 0.0002880400000000, -0.0002376600000000 ] - [ 0.0004239400000000, 0.0005179800000000, -0.0004752100000000 ] - [ 0.0003972900000000, 0.0003923700000000, -0.0004065600000000 ] - [ -0.0004492700000000, -0.0003797700000000, 0.0003922000000000 ] - [ -0.0005188400000000, 0.0004632300000000, 0.0004815300000000 ] - [ -0.0006752100000000, 0.0002281200000000, 0.0002622700000000 ] - [ -0.0004753200000000, 0.0003484800000000, 0.0004028000000000 ] - [ -0.0004906300000000, 0.0003769700000000, 0.0003372100000000 ] - [ -0.0006019200000000, 0.0002879100000000, 0.0003582200000000 ] - [ -0.0020054800000000, 0.0004439400000000, 0.0009123800000000 ] - [ -0.0065266900000000, -0.0043897200000000, -0.0017778700000000 ] - [ -0.0007127100000000, 0.0000358700000000, 0.0007385800000000 ] - [ -0.0005118500000000, 0.0001657200000000, 0.0007067800000000 ] - [ -0.0001068200000000, 0.0001397400000000, 0.0007165100000000 ] - [ -0.0006187800000000, 0.0000310700000000, 0.0007212400000000 ] - [ 0.0022409500000000, 0.0001916000000000, 0.0007820400000000 ] - [ 0.0002694400000000, -0.0003847500000000, 0.0004345600000000 ] - [ 0.0000709300000000, -0.0005509500000000, 0.0007164300000000 ] - [ 0.0014326100000000, -0.0001893100000000, -0.0007094500000000 ] - [ 0.0003418700000000, -0.0003802200000000, 0.0004415200000000 ] - [ 0.0003193800000000, -0.0005220900000000, 0.0003689300000000 ] - [ 0.0017442700000000, -0.0002763000000000, -0.0004755300000000 ] - [ 0.0000747400000000, 0.0001726900000000, -0.0009817000000000 ] - [ 0.0003009100000000, 0.0002716000000000, -0.0005839200000000 ] - [ 0.0017171800000000, 0.0005461900000000, -0.0009825400000000 ] - [ 0.0001888000000000, 0.0001965700000000, -0.0007676600000000 ] - [ 0.0002118500000000, 0.0002134700000000, -0.0010156900000000 ] - [ 0.0004507000000000, -0.0001888500000000, 0.0006599700000000 ] - [ 0.0004931600000000, -0.0001289100000000, 0.0007949600000000 ] - [ 0.0003830900000000, -0.0001594400000000, 0.0008026300000000 ] - [ 0.0004509900000000, -0.0000634200000000, 0.0008236600000000 ] - [ 0.0005589700000000, -0.0000773400000000, 0.0007422800000000 ] - [ 0.0003656600000000, -0.0001156100000000, 0.0008106300000000 ] - [ -0.0003635400000000, -0.0002534800000000, -0.0007607700000000 ] - [ -0.0005251700000000, -0.0001269300000000, -0.0007524600000000 ] - [ -0.0005164800000000, -0.0000943100000000, -0.0007859300000000 ] - [ -0.0003779600000000, -0.0000960700000000, -0.0007760900000000 ] - [ -0.0005209900000000, -0.0000737200000000, -0.0007854600000000 ] - [ -0.0004820500000000, -0.0000447200000000, -0.0007547800000000 ] - [ -0.0015054400000000, 0.0002549100000000, 0.0000172200000000 ] - [ -0.0017840300000000, 0.0002601500000000, 0.0036832400000000 ] - [ -0.0006540400000000, 0.0000616800000000, 0.0007812500000000 ] - [ -0.0005171000000000, 0.0000066100000000, 0.0010865900000000 ] - [ -0.0018114900000000, -0.0012003100000000, -0.0018592000000000 ] - [ -0.0006952400000000, -0.0000043700000000, 0.0006947400000000 ] - [ 0.0011326500000000, -0.0011993300000000, 0.0004912100000000 ] - [ -0.0144156300000000, -0.0129078000000000, 0.0046350000000000 ] - [ 0.0007812600000000, -0.0002993500000000, -0.0001699700000000 ] - [ 0.0001105900000000, -0.0006506400000000, -0.0001562600000000 ] - [ -0.0013322800000000, 0.0003562500000000, 0.0005864400000000 ] - [ 0.0005064500000000, -0.0002149300000000, 0.0001725900000000 ] - [ -0.0000174800000000, 0.0005072300000000, 0.0001223000000000 ] - [ -0.0000763400000000, -0.0003613700000000, -0.0000811700000000 ] - [ 0.0004002700000000, -0.0001951800000000, 0.0000588000000000 ] - [ -0.0002412300000000, -0.0000990700000000, -0.0000086900000000 ] - [ 0.0000513800000000, -0.0003873400000000, 0.0000925000000000 ] - [ 0.0002961500000000, -0.0002357300000000, 0.0000325700000000 ] - [ 0.0013352500000000, 0.0001585300000000, -0.0010401500000000 ] - [ -0.0195441700000000, 0.0019579900000000, -0.0189226900000000 ] - [ 0.0007532500000000, 0.0001651700000000, 0.0000609900000000 ] - [ 0.0005836500000000, 0.0004338500000000, 0.0008979500000000 ] - [ -0.0021573700000000, -0.0005119800000000, -0.0000222100000000 ] - [ 0.0004779100000000, 0.0001553000000000, -0.0000855800000000 ] - [ -0.0003191700000000, 0.0004891600000000, -0.0002257100000000 ] - [ 0.0001120400000000, 0.0005522100000000, 0.0000905000000000 ] - [ 0.0002924000000000, 0.0003170500000000, 0.0000121300000000 ] - [ -0.0002712200000000, 0.0005117600000000, 0.0001056100000000 ] - [ 0.0000056600000000, 0.0005648000000000, -0.0000686200000000 ] - [ 0.0003133800000000, 0.0003238600000000, 0.0000600200000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000700600000000, 0.0000448400000000, 0.0000067100000000 ] - [ 0.0003187800000000, -0.0009718200000000, 0.0000402200000000 ] - [ -0.0004887600000000, -0.0000293900000000, -0.0000115700000000 ] - [ 0.0000121900000000, 0.0001040100000000, 0.0000217300000000 ] - [ 0.0003977200000000, -0.0000182000000000, 0.0000121100000000 ] - [ -0.0004160300000000, 0.0000503800000000, 0.0000009900000000 ] - [ 0.0002061900000000, -0.0000554500000000, -0.0006328600000000 ] - [ -0.0003344200000000, -0.0004287000000000, -0.0003615800000000 ] - [ 0.0002892800000000, -0.0000405500000000, -0.0000138800000000 ] - [ -0.0000344500000000, -0.0002044200000000, 0.0002248800000000 ] - [ -0.0004248800000000, -0.0000492500000000, 0.0006182900000000 ] - [ 0.0002992100000000, -0.0000524500000000, 0.0000364400000000 ] - [ -0.0001738200000000, -0.0003432300000000, 0.0000640300000000 ] - [ 0.0005907700000000, -0.0008076600000000, 0.0002052700000000 ] - [ -0.0003277300000000, -0.0001233900000000, 0.0000183500000000 ] - [ -0.0000783400000000, -0.0001621400000000, -0.0000704800000000 ] - [ 0.0004963800000000, -0.0001845800000000, -0.0000738400000000 ] - [ -0.0003737000000000, -0.0000765400000000, 0.0000119600000000 ] - [ 0.0006599300000000, 0.0019097100000000, 0.0003825200000000 ] - [ 0.0002595300000000, 0.0003690900000000, -0.0004299600000000 ] - [ 0.0002631700000000, 0.0001015800000000, -0.0000188800000000 ] - [ -0.0006065200000000, 0.0001507600000000, 0.0004116500000000 ] - [ 0.0001565500000000, 0.0000583500000000, 0.0001681400000000 ] - [ 0.0002782700000000, 0.0000828600000000, 0.0000624400000000 ] - [ 0.0004587200000000, -0.0001482500000000, -0.0003533100000000 ] - [ 0.0008155600000000, 0.0000959600000000, -0.0000835300000000 ] - [ 0.0006212300000000, -0.0003007500000000, -0.0003263500000000 ] - [ 0.0004499000000000, -0.0002852700000000, -0.0003485800000000 ] - [ 0.0005261100000000, -0.0000835500000000, -0.0004856400000000 ] - [ 0.0006119400000000, -0.0003016000000000, -0.0003727400000000 ] - [ -0.0156579700000000, -0.0343876100000000, 0.0120018800000000 ] - [ 0.0004506900000000, -0.0002127200000000, -0.0006480300000000 ] - [ 0.0006090800000000, -0.0002069300000000, -0.0006673000000000 ] - [ 0.0002991100000000, -0.0004377500000000, -0.0010348900000000 ] - [ 0.0003728300000000, -0.0001745000000000, -0.0008692500000000 ] - [ 0.0005507600000000, -0.0001762300000000, -0.0007644000000000 ] - [ 0.0004385800000000, 0.0003625200000000, 0.0006348500000000 ] - [ 0.0003453500000000, 0.0003506700000000, 0.0007776100000000 ] - [ 0.0004824500000000, 0.0000929600000000, 0.0007911400000000 ] - [ 0.0003909300000000, 0.0002999000000000, 0.0007260200000000 ] - [ 0.0004020200000000, 0.0002831900000000, 0.0007126600000000 ] - [ 0.0005190000000000, 0.0001059100000000, 0.0007345700000000 ] - [ -0.0003777400000000, 0.0003748000000000, -0.0007778600000000 ] - [ -0.0004530400000000, 0.0002275000000000, -0.0007193100000000 ] - [ -0.0003734200000000, 0.0001608300000000, -0.0007667400000000 ] - [ -0.0005019000000000, 0.0003705300000000, -0.0006153600000000 ] - [ -0.0004697400000000, 0.0002252400000000, -0.0007373300000000 ] - [ -0.0003326800000000, 0.0001607000000000, -0.0007974300000000 ] - [ 0.0001245200000000, 0.0056990000000000, 0.0004104200000000 ] - [ 0.0008798000000000, 0.0002912500000000, 0.0003120600000000 ] - [ 0.0005024000000000, 0.0002588600000000, 0.0003679600000000 ] - [ 0.0005953300000000, 0.0002739800000000, 0.0002737200000000 ] - [ 0.0006380100000000, 0.0003519800000000, 0.0002728600000000 ] - [ 0.0005203400000000, 0.0002958000000000, 0.0003717500000000 ] - [ 0.0005655100000000, -0.0005117000000000, -0.0009644200000000 ] - [ -0.0030059900000000, 0.0003988700000000, -0.0012796400000000 ] - [ -0.0004902300000000, -0.0004556700000000, -0.0003393900000000 ] - [ -0.0003970800000000, -0.0004705100000000, -0.0003752900000000 ] - [ -0.0005491400000000, -0.0007116600000000, -0.0005612300000000 ] - [ -0.0004247100000000, -0.0004699900000000, -0.0004601700000000 ] - [ -0.0006608300000000, -0.0000472900000000, 0.0004104200000000 ] - [ -0.0004032800000000, -0.0002514500000000, 0.0004024600000000 ] - [ -0.0005606600000000, -0.0003817300000000, 0.0003613200000000 ] - [ -0.0009507300000000, 0.0001228900000000, 0.0000652700000000 ] - [ -0.0003794300000000, -0.0000852500000000, 0.0003050500000000 ] - [ -0.0005011600000000, -0.0003608800000000, 0.0003730500000000 ] - [ -0.0008015600000000, 0.0001538700000000, -0.0002903000000000 ] - [ 0.0031120800000000, 0.0047093700000000, -0.0028132700000000 ] - [ -0.0003958800000000, 0.0004109500000000, -0.0003840100000000 ] - [ -0.0005897200000000, 0.0002481000000000, -0.0003363400000000 ] - [ -0.0005878600000000, 0.0002301900000000, -0.0002717500000000 ] - [ -0.0004846900000000, 0.0003995900000000, -0.0004252900000000 ] - [ 0.0007025700000000, 0.0006309100000000, -0.0002916700000000 ] - [ 0.0002298800000000, 0.0005862000000000, -0.0003612100000000 ] - [ 0.0006059500000000, 0.0003649600000000, -0.0003797100000000 ] - [ 0.0005399000000000, 0.0006332100000000, -0.0004263700000000 ] - [ 0.0001900500000000, 0.0006769700000000, -0.0005988100000000 ] - [ 0.0005625800000000, 0.0003772500000000, -0.0003561300000000 ] - [ -0.0001235700000000, 0.0017532500000000, 0.0006798900000000 ] - [ -0.0005268000000000, 0.0005018300000000, 0.0004788900000000 ] - [ -0.0003721700000000, 0.0004833600000000, 0.0004107900000000 ] - [ -0.0005365200000000, 0.0005928700000000, 0.0003403300000000 ] - [ -0.0005040200000000, 0.0004006200000000, 0.0003123800000000 ] - [ -0.0004546200000000, 0.0004259100000000, 0.0003964900000000 ] - [ -0.0008827200000000, -0.0001204000000000, 0.0009686900000000 ] - [ 0.0041116800000000, 0.0003703400000000, 0.0037771100000000 ] - [ -0.0003993000000000, 0.0000491200000000, 0.0009000700000000 ] - [ -0.0006311500000000, -0.0000403100000000, 0.0007852300000000 ] - [ -0.0005064400000000, -0.0001760500000000, 0.0005313300000000 ] - [ -0.0004026800000000, 0.0000657500000000, 0.0007769500000000 ] - [ 0.0002895900000000, 0.0004226300000000, -0.0021231000000000 ] - [ 0.0003228000000000, -0.0005339700000000, 0.0004326700000000 ] - [ 0.0006909600000000, -0.0003593900000000, 0.0002873300000000 ] - [ -0.0001094800000000, -0.0007996800000000, 0.0014494600000000 ] - [ 0.0005094100000000, -0.0004904600000000, 0.0003463200000000 ] - [ 0.0005873500000000, -0.0003970100000000, 0.0003532200000000 ] - [ 0.0009821100000000, -0.0003335900000000, 0.0007739200000000 ] - [ 0.0005338900000000, -0.0000170300000000, -0.0007400000000000 ] - [ 0.0006077800000000, -0.0000837800000000, -0.0008924200000000 ] - [ 0.0001395500000000, -0.0003266600000000, -0.0036813800000000 ] - [ 0.0005889600000000, -0.0000610600000000, -0.0008218500000000 ] - [ 0.0006341700000000, -0.0000169200000000, -0.0007705600000000 ] - [ 0.0004872200000000, 0.0001942500000000, 0.0009132000000000 ] - [ 0.0005843200000000, 0.0001848600000000, 0.0008485100000000 ] - [ 0.0005427400000000, -0.0000522600000000, 0.0008093700000000 ] - [ 0.0004269900000000, 0.0000812800000000, 0.0008817400000000 ] - [ 0.0005409500000000, 0.0000692100000000, 0.0008457300000000 ] - [ 0.0005003900000000, -0.0000420400000000, 0.0007926800000000 ] - [ -0.0006782900000000, 0.0003928200000000, -0.0008753700000000 ] - [ -0.0005230800000000, 0.0000330300000000, -0.0008137800000000 ] - [ -0.0004151200000000, -0.0000854300000000, -0.0008310000000000 ] - [ -0.0005615700000000, 0.0001491300000000, -0.0008293000000000 ] - [ -0.0004957700000000, 0.0000511300000000, -0.0009061100000000 ] - [ -0.0004024100000000, -0.0000374600000000, -0.0007875100000000 ] - [ -0.0001814200000000, -0.0003874200000000, 0.0009775700000000 ] - [ -0.0000976100000000, -0.0016681200000000, 0.0001928600000000 ] - [ -0.0003215400000000, -0.0001837600000000, 0.0007652900000000 ] - [ -0.0004213700000000, -0.0003290600000000, 0.0006610900000000 ] - [ -0.0015227600000000, -0.0008897900000000, -0.0013676300000000 ] - [ -0.0003946000000000, -0.0001838600000000, 0.0007882500000000 ] - [ 0.0000506200000000, 0.0004153900000000, -0.0001439300000000 ] - [ 0.0094656100000000, 0.0150388600000000, -0.0059555500000000 ] - [ -0.0005002200000000, 0.0000801300000000, 0.0000272600000000 ] - [ -0.0000080000000000, 0.0000287300000000, 0.0001844500000000 ] - [ -0.0003922100000000, 0.0006493100000000, 0.0002743500000000 ] - [ -0.0001737900000000, -0.0001342000000000, -0.0000181300000000 ] - [ -0.0004927100000000, -0.0016771500000000, -0.0004263100000000 ] - [ 0.0001163400000000, -0.0009238800000000, -0.0001369600000000 ] - [ -0.0001274600000000, -0.0004837600000000, -0.0000627300000000 ] - [ -0.0000445200000000, -0.0008133800000000, 0.0001898200000000 ] - [ 0.0002143000000000, -0.0007578600000000, 0.0001541800000000 ] - [ -0.0000815600000000, -0.0004029500000000, 0.0000407400000000 ] - [ -0.0007561900000000, 0.0011989500000000, 0.0003198300000000 ] - [ 0.0014109300000000, 0.0075118800000000, -0.0016350100000000 ] - [ -0.0000586100000000, 0.0007127800000000, -0.0001683100000000 ] - [ -0.0001720000000000, 0.0004848500000000, -0.0002198100000000 ] - [ 0.0003116000000000, 0.0022598400000000, 0.0006955900000000 ] - [ -0.0001697800000000, 0.0005455500000000, 0.0001553900000000 ] - [ 0.0001571600000000, -0.0005085500000000, -0.0000949400000000 ] - [ -0.0002056500000000, -0.0004331400000000, -0.0001758000000000 ] - [ -0.0001010300000000, 0.0001252600000000, -0.0000247200000000 ] - [ 0.0003069700000000, -0.0004214700000000, 0.0001307600000000 ] - [ -0.0001027700000000, -0.0003441100000000, 0.0001682800000000 ] - [ -0.0000659900000000, 0.0001556200000000, -0.0000104700000000 ]- atom: 31 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000676700000000, 0.0001962500000000, -0.0000205500000000 ] - [ 0.0003873800000000, 0.0011321900000000, -0.0000559000000000 ] - [ -0.0002197500000000, 0.0001807200000000, 0.0000392200000000 ] - [ -0.0000200800000000, 0.0001399500000000, -0.0000060600000000 ] - [ 0.0003173700000000, 0.0001792500000000, -0.0000248000000000 ] - [ -0.0002914800000000, 0.0001108200000000, 0.0000086100000000 ] - [ -0.0009218000000000, -0.0000999000000000, 0.0006000800000000 ] - [ 0.0003393100000000, 0.0001838300000000, 0.0003545600000000 ] - [ 0.0004213300000000, -0.0000904300000000, 0.0000206700000000 ] - [ -0.0006895900000000, 0.0000627500000000, -0.0002246100000000 ] - [ 0.0004182300000000, -0.0001836500000000, -0.0006093600000000 ] - [ 0.0004267400000000, -0.0000851700000000, -0.0000122800000000 ] - [ 0.0001848100000000, 0.0001063500000000, -0.0000557100000000 ] - [ 0.0001108100000000, 0.0006609800000000, -0.0002221900000000 ] - [ -0.0003860000000000, -0.0000434300000000, 0.0000089600000000 ] - [ 0.0000912500000000, -0.0000840700000000, 0.0000665100000000 ] - [ 0.0001956300000000, 0.0000339600000000, 0.0000577400000000 ] - [ -0.0003330400000000, -0.0000957300000000, -0.0000090400000000 ] - [ -0.0014576600000000, -0.0018496800000000, -0.0004636000000000 ] - [ -0.0002728300000000, -0.0001313300000000, 0.0004394400000000 ] - [ 0.0004613100000000, 0.0000545200000000, 0.0000310300000000 ] - [ -0.0001043600000000, -0.0000215900000000, -0.0004146100000000 ] - [ -0.0001632800000000, 0.0001748300000000, -0.0001710400000000 ] - [ 0.0004405900000000, 0.0000613500000000, -0.0000429000000000 ] - [ 0.0005786600000000, -0.0006390500000000, -0.0005168800000000 ] - [ 0.0001675200000000, -0.0008461500000000, -0.0007224100000000 ] - [ 0.0004490900000000, -0.0004402800000000, -0.0004255600000000 ] - [ 0.0005524100000000, -0.0004553600000000, -0.0002878600000000 ] - [ 0.0003830300000000, -0.0006132500000000, -0.0002760500000000 ] - [ 0.0004753900000000, -0.0004079700000000, -0.0004139700000000 ] - [ 0.0161597800000000, 0.0336173600000000, -0.0130447100000000 ] - [ 0.0003169900000000, 0.0000970000000000, -0.0008642600000000 ] - [ 0.0004785500000000, 0.0000995400000000, -0.0009119600000000 ] - [ 0.0006215300000000, 0.0001634100000000, -0.0005425400000000 ] - [ 0.0004439100000000, -0.0000323200000000, -0.0007729300000000 ] - [ 0.0005087500000000, -0.0000296300000000, -0.0008200500000000 ] - [ 0.0004768700000000, -0.0001808600000000, 0.0008939700000000 ] - [ 0.0006474100000000, -0.0001894900000000, 0.0007941800000000 ] - [ 0.0004431200000000, 0.0000006200000000, 0.0008250600000000 ] - [ 0.0004793200000000, -0.0000495000000000, 0.0009017500000000 ] - [ 0.0005289400000000, -0.0000690100000000, 0.0008788000000000 ] - [ 0.0004659600000000, 0.0000305400000000, 0.0007929000000000 ] - [ -0.0005728700000000, -0.0001404700000000, -0.0008052300000000 ] - [ -0.0005240800000000, -0.0000879800000000, -0.0008483500000000 ] - [ -0.0004884900000000, 0.0000146000000000, -0.0007666300000000 ] - [ -0.0005032800000000, -0.0001474900000000, -0.0009850100000000 ] - [ -0.0005318100000000, -0.0000957400000000, -0.0008819900000000 ] - [ -0.0004361100000000, 0.0000130000000000, -0.0008233500000000 ] - [ 0.0009280100000000, -0.0048363600000000, 0.0002847800000000 ] - [ 0.0001657500000000, 0.0005330100000000, 0.0005053200000000 ] - [ 0.0004347600000000, 0.0004630600000000, 0.0003690900000000 ] - [ 0.0004492800000000, 0.0004695400000000, 0.0005514800000000 ] - [ 0.0004206400000000, 0.0004867800000000, 0.0004336600000000 ] - [ 0.0004270900000000, 0.0004367900000000, 0.0004646200000000 ] - [ -0.0014547100000000, -0.0002088600000000, 0.0001682700000000 ] - [ 0.0019332300000000, -0.0011877000000000, 0.0005620100000000 ] - [ -0.0005591700000000, -0.0002995600000000, -0.0003627500000000 ] - [ -0.0005154800000000, -0.0003225600000000, -0.0003658900000000 ] - [ -0.0006061700000000, -0.0001269600000000, -0.0002410800000000 ] - [ -0.0005518200000000, -0.0003152800000000, -0.0003776100000000 ] - [ -0.0003565800000000, -0.0006899900000000, 0.0003107700000000 ] - [ -0.0004963200000000, -0.0004452600000000, 0.0003238600000000 ] - [ -0.0005554400000000, -0.0004251300000000, 0.0003666700000000 ] - [ -0.0001927000000000, -0.0008240900000000, 0.0007573000000000 ] - [ -0.0005353500000000, -0.0006046800000000, 0.0005107000000000 ] - [ -0.0004895500000000, -0.0004264800000000, 0.0003980500000000 ] - [ -0.0001685500000000, 0.0005881500000000, -0.0005087800000000 ] - [ -0.0041462800000000, -0.0038400100000000, 0.0021056900000000 ] - [ -0.0006087500000000, 0.0003866700000000, -0.0003020400000000 ] - [ -0.0003899700000000, 0.0004624300000000, -0.0004407200000000 ] - [ -0.0004041100000000, 0.0005335600000000, -0.0005567500000000 ] - [ -0.0005745300000000, 0.0004012200000000, -0.0004029800000000 ] - [ 0.0004308000000000, 0.0001361300000000, -0.0005679300000000 ] - [ 0.0005619500000000, 0.0001258300000000, -0.0004273500000000 ] - [ 0.0005115200000000, 0.0003532000000000, -0.0004457200000000 ] - [ 0.0005322000000000, 0.0002053900000000, -0.0002283200000000 ] - [ 0.0006752800000000, 0.0000863700000000, -0.0001623700000000 ] - [ 0.0005063000000000, 0.0003289000000000, -0.0003615000000000 ] - [ -0.0009608400000000, -0.0009938200000000, 0.0000375000000000 ] - [ -0.0004442400000000, 0.0001994200000000, 0.0003787800000000 ] - [ -0.0006044300000000, 0.0002758600000000, 0.0002883300000000 ] - [ -0.0006047400000000, 0.0001522400000000, 0.0004761700000000 ] - [ -0.0004144100000000, 0.0003163800000000, 0.0004092500000000 ] - [ -0.0005473300000000, 0.0003219900000000, 0.0003915000000000 ] - [ -0.0001419800000000, 0.0002851700000000, 0.0005808300000000 ] - [ -0.0049090800000000, -0.0002035900000000, -0.0021723100000000 ] - [ -0.0005327300000000, 0.0001864200000000, 0.0006989400000000 ] - [ -0.0004270400000000, 0.0001849400000000, 0.0008465100000000 ] - [ -0.0003368200000000, 0.0003123500000000, 0.0010511500000000 ] - [ -0.0004776800000000, 0.0000985200000000, 0.0007886700000000 ] - [ 0.0008003500000000, -0.0012073800000000, 0.0029369900000000 ] - [ 0.0006925600000000, -0.0002420200000000, 0.0003502500000000 ] - [ 0.0002762300000000, -0.0003550700000000, 0.0005696100000000 ] - [ 0.0011268700000000, 0.0000017000000000, -0.0007511500000000 ] - [ 0.0004659100000000, -0.0003260600000000, 0.0003728800000000 ] - [ 0.0004545700000000, -0.0003624300000000, 0.0003646500000000 ] - [ -0.0000239300000000, 0.0004363500000000, -0.0023864500000000 ] - [ 0.0002777000000000, 0.0002115000000000, -0.0008817000000000 ] - [ 0.0004093700000000, 0.0002536400000000, -0.0007092600000000 ] - [ 0.0007603200000000, 0.0004468600000000, 0.0021345900000000 ] - [ 0.0001998100000000, 0.0002783500000000, -0.0007649700000000 ] - [ 0.0004586900000000, 0.0002116700000000, -0.0007949800000000 ] - [ 0.0003739800000000, -0.0003620600000000, 0.0006049700000000 ] - [ 0.0003531300000000, -0.0003644300000000, 0.0007575700000000 ] - [ 0.0004244200000000, -0.0001722000000000, 0.0007890300000000 ] - [ 0.0003944100000000, -0.0002012100000000, 0.0007605500000000 ] - [ 0.0005044200000000, -0.0002118200000000, 0.0007168000000000 ] - [ 0.0004105100000000, -0.0001285100000000, 0.0007911000000000 ] - [ -0.0002832500000000, -0.0005332800000000, -0.0007537100000000 ] - [ -0.0004674800000000, -0.0002616100000000, -0.0007399600000000 ] - [ -0.0004383800000000, -0.0001536700000000, -0.0008048700000000 ] - [ -0.0004026900000000, -0.0002114700000000, -0.0006760300000000 ] - [ -0.0004816000000000, -0.0002065500000000, -0.0006954600000000 ] - [ -0.0004276500000000, -0.0000965300000000, -0.0007442800000000 ] - [ -0.0008471600000000, 0.0002106300000000, 0.0005669600000000 ] - [ -0.0007966600000000, 0.0014600700000000, 0.0014456000000000 ] - [ -0.0005375300000000, 0.0000626900000000, 0.0008117800000000 ] - [ -0.0006286600000000, 0.0001061500000000, 0.0009424500000000 ] - [ 0.0006804400000000, 0.0006538000000000, 0.0029161100000000 ] - [ -0.0005291900000000, 0.0000086600000000, 0.0007909600000000 ] - [ -0.0000564100000000, -0.0009860200000000, 0.0001132700000000 ] - [ -0.0089328700000000, -0.0151065500000000, 0.0055450600000000 ] - [ 0.0004853500000000, -0.0006242200000000, 0.0000226000000000 ] - [ -0.0000068200000000, -0.0006581400000000, -0.0001663900000000 ] - [ 0.0004227700000000, -0.0012713400000000, -0.0002697300000000 ] - [ 0.0001478700000000, -0.0004627000000000, -0.0000142900000000 ] - [ 0.0004608000000000, 0.0011130500000000, 0.0003765900000000 ] - [ -0.0001515000000000, 0.0003113800000000, 0.0001600300000000 ] - [ 0.0001939900000000, -0.0001485400000000, 0.0000481300000000 ] - [ 0.0000237000000000, 0.0002939600000000, -0.0001115100000000 ] - [ -0.0002140900000000, 0.0001540500000000, -0.0001648700000000 ] - [ 0.0001176500000000, -0.0001775200000000, -0.0000105100000000 ] - [ 0.0007607900000000, -0.0006091200000000, -0.0003189400000000 ] - [ -0.0014419100000000, -0.0069063100000000, 0.0015641000000000 ] - [ 0.0000116000000000, -0.0000953600000000, 0.0001921100000000 ] - [ 0.0001984100000000, 0.0000753700000000, 0.0002272900000000 ] - [ -0.0003349700000000, -0.0017222300000000, -0.0006889400000000 ] - [ 0.0001624200000000, 0.0000560700000000, -0.0001979900000000 ] - [ -0.0001914300000000, 0.0011447800000000, 0.0000438500000000 ] - [ 0.0002174100000000, 0.0010158400000000, 0.0001747500000000 ] - [ 0.0000984500000000, 0.0004352200000000, 0.0000175600000000 ] - [ -0.0003690000000000, 0.0010470200000000, -0.0000945700000000 ] - [ 0.0001083000000000, 0.0009510100000000, -0.0001732500000000 ] - [ 0.0001321900000000, 0.0004402900000000, -0.0000013100000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ -0.0000712100000000, 0.0002205300000000, 0.0000322000000000 ] - [ 0.0003385800000000, 0.0006373600000000, 0.0001183400000000 ] - [ -0.0003323100000000, 0.0000929000000000, 0.0000620800000000 ] - [ 0.0000112300000000, 0.0001000600000000, -0.0000361600000000 ] - [ 0.0003991600000000, -0.0000863100000000, -0.0001192800000000 ] - [ -0.0003824300000000, 0.0000540000000000, -0.0000249400000000 ] - [ -0.0001277200000000, -0.0005044200000000, 0.0006412800000000 ] - [ -0.0002066100000000, -0.0004684900000000, 0.0001050400000000 ] - [ 0.0003009400000000, -0.0000744900000000, 0.0000596100000000 ] - [ -0.0006826400000000, 0.0003768200000000, -0.0004732100000000 ] - [ 0.0003106300000000, -0.0001286000000000, -0.0005298800000000 ] - [ 0.0003113700000000, -0.0000383600000000, -0.0000386400000000 ] - [ 0.0000534600000000, -0.0001021000000000, 0.0000673000000000 ] - [ 0.0003163800000000, 0.0008268200000000, 0.0001849200000000 ] - [ -0.0004616100000000, 0.0000106700000000, 0.0000387200000000 ] - [ -0.0000273700000000, -0.0001757200000000, -0.0000580700000000 ] - [ 0.0005049000000000, -0.0003668900000000, -0.0001832600000000 ] - [ -0.0003658600000000, -0.0000999300000000, -0.0000427600000000 ] - [ 0.0000962200000000, 0.0003630000000000, 0.0009847200000000 ] - [ 0.0000005800000000, -0.0002327000000000, 0.0007846400000000 ] - [ 0.0002902200000000, 0.0000442400000000, 0.0000653700000000 ] - [ 0.0001497100000000, 0.0000916400000000, -0.0007469800000000 ] - [ -0.0003557100000000, 0.0005213600000000, -0.0004882400000000 ] - [ 0.0003149600000000, 0.0000632300000000, -0.0000354100000000 ] - [ 0.0004833200000000, -0.0005330200000000, -0.0005617200000000 ] - [ 0.0003500800000000, -0.0004723700000000, -0.0006181600000000 ] - [ 0.0005527300000000, -0.0003836800000000, -0.0003924700000000 ] - [ 0.0005444000000000, -0.0003948400000000, -0.0002145300000000 ] - [ 0.0004587100000000, -0.0004634500000000, -0.0002090800000000 ] - [ 0.0005743500000000, -0.0003497000000000, -0.0003555000000000 ] - [ -0.0170065700000000, 0.0124418800000000, -0.0507453400000000 ] - [ 0.0004819600000000, 0.0000646600000000, -0.0009191200000000 ] - [ 0.0006214400000000, 0.0000560000000000, -0.0009626700000000 ] - [ 0.0005739700000000, -0.0003975400000000, 0.0005106700000000 ] - [ 0.0005743500000000, -0.0000817500000000, -0.0006163100000000 ] - [ 0.0006275600000000, -0.0001566900000000, -0.0005800900000000 ] - [ 0.0004824000000000, 0.0000931300000000, 0.0006782500000000 ] - [ 0.0005970000000000, -0.0000390800000000, 0.0006987000000000 ] - [ 0.0005115400000000, 0.0000272200000000, 0.0007755900000000 ] - [ 0.0004321700000000, 0.0000493400000000, 0.0009502100000000 ] - [ 0.0004623500000000, 0.0000237300000000, 0.0009262400000000 ] - [ 0.0005262700000000, 0.0000431200000000, 0.0007879200000000 ] - [ -0.0006255400000000, -0.0000592300000000, -0.0007985000000000 ] - [ -0.0004943500000000, -0.0000026700000000, -0.0008144300000000 ] - [ -0.0004472700000000, 0.0000756300000000, -0.0007677600000000 ] - [ -0.0005161100000000, 0.0001044600000000, -0.0008044100000000 ] - [ -0.0005356900000000, -0.0000015700000000, -0.0008404700000000 ] - [ -0.0003710000000000, 0.0000927700000000, -0.0008152800000000 ] - [ 0.0010670200000000, -0.0011487200000000, -0.0009966700000000 ] - [ 0.0005343300000000, 0.0004827200000000, 0.0002804000000000 ] - [ 0.0006358900000000, 0.0002578000000000, 0.0002351500000000 ] - [ 0.0000780400000000, 0.0009067500000000, 0.0012366000000000 ] - [ 0.0005316500000000, 0.0004849200000000, 0.0004418800000000 ] - [ 0.0004511100000000, 0.0003805600000000, 0.0004871200000000 ] - [ -0.0004904800000000, -0.0003106000000000, -0.0006315300000000 ] - [ 0.0016081500000000, -0.0025125900000000, -0.0019271300000000 ] - [ -0.0004060000000000, -0.0004236100000000, -0.0004333700000000 ] - [ -0.0004965700000000, -0.0003080400000000, -0.0001854300000000 ] - [ -0.0011125100000000, -0.0000241200000000, 0.0003112200000000 ] - [ -0.0004962200000000, -0.0003819300000000, -0.0003646100000000 ] - [ -0.0006005400000000, -0.0002996400000000, 0.0002037200000000 ] - [ -0.0004512600000000, -0.0003201700000000, 0.0003214800000000 ] - [ -0.0005581900000000, -0.0004248700000000, 0.0003456100000000 ] - [ -0.0003999900000000, -0.0006401400000000, 0.0006158600000000 ] - [ -0.0005182900000000, -0.0005068200000000, 0.0004789000000000 ] - [ -0.0004462000000000, -0.0004483800000000, 0.0004195100000000 ] - [ -0.0002397000000000, 0.0003173300000000, -0.0004900800000000 ] - [ -0.0033225100000000, -0.0025270800000000, 0.0017632000000000 ] - [ -0.0004761500000000, 0.0004332000000000, -0.0003765300000000 ] - [ -0.0006663900000000, 0.0003588100000000, -0.0002861300000000 ] - [ -0.0003404100000000, 0.0009034400000000, -0.0003010600000000 ] - [ -0.0004783700000000, 0.0004584000000000, -0.0004100300000000 ] - [ 0.0005660600000000, 0.0005710100000000, -0.0004948100000000 ] - [ 0.0002820100000000, 0.0003888200000000, -0.0005890400000000 ] - [ 0.0005980300000000, 0.0003524700000000, -0.0004217700000000 ] - [ 0.0004630000000000, 0.0002534300000000, -0.0002379500000000 ] - [ 0.0007282700000000, -0.0000087000000000, -0.0000790300000000 ] - [ 0.0005971400000000, 0.0003167600000000, -0.0003114900000000 ] - [ -0.0007921600000000, 0.0003996800000000, -0.0000165000000000 ] - [ -0.0004946500000000, 0.0001810500000000, 0.0002997600000000 ] - [ -0.0004721200000000, 0.0003932500000000, 0.0003174100000000 ] - [ -0.0005909000000000, 0.0002402200000000, 0.0006682400000000 ] - [ -0.0003917400000000, 0.0003479700000000, 0.0004568000000000 ] - [ -0.0004824100000000, 0.0003961400000000, 0.0004318200000000 ] - [ -0.0006692900000000, 0.0002777300000000, 0.0004475400000000 ] - [ 0.0021615100000000, 0.0030701800000000, -0.0016133000000000 ] - [ -0.0004225600000000, 0.0002279600000000, 0.0006826100000000 ] - [ -0.0004414000000000, 0.0000456200000000, 0.0010814800000000 ] - [ -0.0003627000000000, -0.0001947100000000, 0.0023050200000000 ] - [ -0.0003892400000000, 0.0000796900000000, 0.0008992600000000 ] - [ -0.0004669300000000, -0.0032985700000000, 0.0033000000000000 ] - [ 0.0008388300000000, -0.0003161500000000, 0.0002761900000000 ] - [ 0.0005116500000000, -0.0003236900000000, 0.0003859000000000 ] - [ 0.0000927000000000, 0.0001935200000000, 0.0016673500000000 ] - [ 0.0003863300000000, -0.0003833700000000, 0.0004115100000000 ] - [ 0.0006472200000000, -0.0002834700000000, 0.0003528700000000 ] - [ 0.0007273000000000, 0.0029856900000000, 0.0040400200000000 ] - [ 0.0006524500000000, 0.0000890600000000, -0.0007236400000000 ] - [ 0.0005032700000000, 0.0001174100000000, -0.0008289400000000 ] - [ 0.0001183700000000, -0.0014919900000000, 0.0039931400000000 ] - [ 0.0002040800000000, 0.0002051600000000, -0.0008200400000000 ] - [ 0.0007423100000000, 0.0000327300000000, -0.0006971100000000 ] - [ 0.0004381000000000, -0.0001302500000000, 0.0007313400000000 ] - [ 0.0003850200000000, -0.0002453100000000, 0.0007794500000000 ] - [ 0.0005089700000000, -0.0001289400000000, 0.0007855400000000 ] - [ 0.0003899900000000, -0.0001265300000000, 0.0007976900000000 ] - [ 0.0005464200000000, -0.0001307100000000, 0.0007554400000000 ] - [ 0.0004880800000000, -0.0000906300000000, 0.0007823700000000 ] - [ -0.0004424600000000, -0.0001292400000000, -0.0009093900000000 ] - [ -0.0004879900000000, -0.0001562700000000, -0.0008316800000000 ] - [ -0.0004130600000000, -0.0001425000000000, -0.0008502000000000 ] - [ -0.0005236700000000, -0.0001074200000000, -0.0006100300000000 ] - [ -0.0004868900000000, -0.0001894500000000, -0.0006758000000000 ] - [ -0.0004157400000000, -0.0000917400000000, -0.0007281200000000 ] - [ 0.0002172700000000, -0.0003041700000000, 0.0011925500000000 ] - [ -0.0033337000000000, 0.0005192400000000, 0.0032587000000000 ] - [ -0.0004380400000000, -0.0000340700000000, 0.0007700900000000 ] - [ -0.0008255600000000, 0.0000219700000000, 0.0007554000000000 ] - [ 0.0022162000000000, 0.0020386400000000, 0.0063713000000000 ] - [ -0.0003849700000000, -0.0000857000000000, 0.0008453800000000 ] - [ -0.0007301300000000, -0.0000480000000000, 0.0004916300000000 ] - [ -0.0007770200000000, -0.0042070900000000, 0.0071479800000000 ] - [ 0.0000408700000000, -0.0004347300000000, 0.0003784400000000 ] - [ 0.0001892300000000, -0.0003485000000000, -0.0004167500000000 ] - [ 0.0000689300000000, -0.0020321100000000, -0.0037580200000000 ] - [ -0.0002822400000000, -0.0004429200000000, -0.0003136000000000 ] - [ 0.0001134900000000, -0.0002660800000000, 0.0002207400000000 ] - [ 0.0000993700000000, -0.0000715600000000, 0.0003644200000000 ] - [ -0.0000421800000000, -0.0003039700000000, 0.0000357800000000 ] - [ 0.0001200100000000, 0.0000934800000000, -0.0002370200000000 ] - [ -0.0002796200000000, 0.0001145700000000, -0.0003440000000000 ] - [ -0.0000440400000000, -0.0002469800000000, -0.0000492300000000 ] - [ 0.0001791800000000, 0.0000877700000000, 0.0004797300000000 ] - [ 0.0163286600000000, -0.0056404500000000, 0.0267165600000000 ] - [ -0.0005201600000000, 0.0001539300000000, 0.0002990200000000 ] - [ -0.0004513000000000, 0.0001232100000000, -0.0007151000000000 ] - [ 0.0009888300000000, -0.0006509300000000, -0.0037143800000000 ] - [ 0.0000777900000000, 0.0002503600000000, -0.0003671600000000 ] - [ 0.0001651100000000, 0.0005176400000000, 0.0003267000000000 ] - [ 0.0000425400000000, 0.0005055100000000, 0.0001667900000000 ] - [ -0.0000502100000000, 0.0003225700000000, 0.0000478500000000 ] - [ -0.0001986800000000, 0.0006115000000000, -0.0002924500000000 ] - [ 0.0000666200000000, 0.0006368900000000, -0.0002162700000000 ] - [ -0.0000368300000000, 0.0003558700000000, -0.0000722300000000 ]- atom: 31 displacement: [ 0.0000000000000000, 0.0000000000000000, -0.0100000000000000 ] forces: - [ 0.0000721000000000, 0.0000200300000000, -0.0000458300000000 ] - [ 0.0003699500000000, -0.0004741500000000, -0.0001372800000000 ] - [ -0.0003770300000000, 0.0000620800000000, -0.0000353700000000 ] - [ -0.0000174000000000, 0.0001447700000000, 0.0000517800000000 ] - [ 0.0003166300000000, 0.0002388700000000, 0.0001057800000000 ] - [ -0.0003264500000000, 0.0001018200000000, 0.0000341400000000 ] - [ -0.0005878400000000, 0.0003490200000000, -0.0006636000000000 ] - [ 0.0002122900000000, 0.0002380300000000, -0.0001093000000000 ] - [ 0.0004108400000000, -0.0000650900000000, -0.0000532400000000 ] - [ -0.0000358700000000, -0.0005310000000000, 0.0004681600000000 ] - [ -0.0003141500000000, -0.0001140600000000, 0.0005315800000000 ] - [ 0.0004150100000000, -0.0001091500000000, 0.0000611200000000 ] - [ -0.0000441900000000, -0.0001390500000000, -0.0000582700000000 ] - [ 0.0003870300000000, -0.0009686100000000, -0.0002000600000000 ] - [ -0.0002556300000000, -0.0001656700000000, -0.0000066800000000 ] - [ 0.0000422700000000, -0.0000728200000000, 0.0000518400000000 ] - [ 0.0001864200000000, 0.0002114400000000, 0.0001633000000000 ] - [ -0.0003408400000000, -0.0000647800000000, 0.0000411600000000 ] - [ -0.0008382400000000, -0.0002448700000000, -0.0010185800000000 ] - [ -0.0000186000000000, 0.0004682000000000, -0.0007717600000000 ] - [ 0.0004396500000000, 0.0001193500000000, -0.0000556900000000 ] - [ -0.0008589500000000, 0.0000416500000000, 0.0007446300000000 ] - [ 0.0003417900000000, -0.0002913500000000, 0.0004816000000000 ] - [ 0.0004061600000000, 0.0000835900000000, 0.0000538800000000 ] - [ 0.0005663400000000, -0.0002581700000000, -0.0003146500000000 ] - [ 0.0006535900000000, -0.0002727000000000, -0.0001866700000000 ] - [ 0.0005320100000000, -0.0003559900000000, -0.0003503900000000 ] - [ 0.0004632800000000, -0.0003431200000000, -0.0004005000000000 ] - [ 0.0004659300000000, -0.0002203600000000, -0.0005407000000000 ] - [ 0.0005335900000000, -0.0003474000000000, -0.0004219500000000 ] - [ 0.0168350800000000, -0.0125990200000000, 0.0480743200000000 ] - [ 0.0003111200000000, -0.0001723000000000, -0.0005793200000000 ] - [ 0.0005019400000000, -0.0001591800000000, -0.0006118800000000 ] - [ 0.0003710800000000, 0.0001132200000000, -0.0020717800000000 ] - [ 0.0002754400000000, -0.0001290900000000, -0.0010245600000000 ] - [ 0.0004694300000000, -0.0000523000000000, -0.0009963500000000 ] - [ 0.0004554000000000, 0.0000964200000000, 0.0008481600000000 ] - [ 0.0004198000000000, 0.0002003400000000, 0.0008671000000000 ] - [ 0.0004362500000000, 0.0000594400000000, 0.0008371400000000 ] - [ 0.0004655600000000, 0.0002103800000000, 0.0006787400000000 ] - [ 0.0004956900000000, 0.0001887300000000, 0.0006561400000000 ] - [ 0.0004844500000000, 0.0000905600000000, 0.0007304200000000 ] - [ -0.0003506800000000, 0.0002974000000000, -0.0007802900000000 ] - [ -0.0005123900000000, 0.0001356300000000, -0.0007408100000000 ] - [ -0.0004441100000000, 0.0000995100000000, -0.0007560100000000 ] - [ -0.0005242800000000, 0.0001224100000000, -0.0007863300000000 ] - [ -0.0004994600000000, 0.0001224200000000, -0.0007727100000000 ] - [ -0.0004183900000000, 0.0000811000000000, -0.0008033100000000 ] - [ -0.0000127700000000, 0.0018781500000000, 0.0016908300000000 ] - [ 0.0005268400000000, 0.0003453200000000, 0.0005312100000000 ] - [ 0.0003206700000000, 0.0004595400000000, 0.0004890500000000 ] - [ 0.0009680800000000, -0.0001563500000000, -0.0004026400000000 ] - [ 0.0005441600000000, 0.0003615400000000, 0.0002483200000000 ] - [ 0.0005179800000000, 0.0003467300000000, 0.0003469000000000 ] - [ -0.0003992800000000, -0.0004009000000000, -0.0001694500000000 ] - [ -0.0027179600000000, 0.0017124400000000, 0.0011816300000000 ] - [ -0.0006547700000000, -0.0003313200000000, -0.0002513600000000 ] - [ -0.0004363000000000, -0.0004868000000000, -0.0005416800000000 ] - [ -0.0000727000000000, -0.0008235500000000, -0.0011067500000000 ] - [ -0.0004857900000000, -0.0004053500000000, -0.0004712300000000 ] - [ -0.0004289100000000, -0.0004279700000000, 0.0005005900000000 ] - [ -0.0004642600000000, -0.0003677100000000, 0.0003919200000000 ] - [ -0.0005796600000000, -0.0003864100000000, 0.0003717500000000 ] - [ -0.0007609300000000, -0.0000534000000000, 0.0002095000000000 ] - [ -0.0004105500000000, -0.0001759700000000, 0.0003358500000000 ] - [ -0.0005549300000000, -0.0003358800000000, 0.0003419300000000 ] - [ -0.0007511400000000, 0.0004226700000000, -0.0003028900000000 ] - [ 0.0022316400000000, 0.0033427500000000, -0.0024440900000000 ] - [ -0.0005339700000000, 0.0003695700000000, -0.0002939200000000 ] - [ -0.0003361900000000, 0.0003481200000000, -0.0004823800000000 ] - [ -0.0006561300000000, -0.0001338000000000, -0.0005278100000000 ] - [ -0.0005978600000000, 0.0003388600000000, -0.0004119600000000 ] - [ 0.0005883900000000, 0.0001957500000000, -0.0003655400000000 ] - [ 0.0005145500000000, 0.0003078100000000, -0.0001926600000000 ] - [ 0.0005444900000000, 0.0003566800000000, -0.0003994600000000 ] - [ 0.0006299100000000, 0.0005848700000000, -0.0003952300000000 ] - [ 0.0001581300000000, 0.0007609100000000, -0.0006654900000000 ] - [ 0.0004859700000000, 0.0003879200000000, -0.0003925300000000 ] - [ -0.0003103300000000, 0.0003694600000000, 0.0007193600000000 ] - [ -0.0004962500000000, 0.0005103900000000, 0.0005598600000000 ] - [ -0.0005079700000000, 0.0003706700000000, 0.0003680900000000 ] - [ -0.0005746100000000, 0.0005003800000000, 0.0001447000000000 ] - [ -0.0005463400000000, 0.0003578600000000, 0.0002471000000000 ] - [ -0.0005292600000000, 0.0003532300000000, 0.0003508900000000 ] - [ -0.0003855600000000, -0.0001194400000000, 0.0010838700000000 ] - [ -0.0030261300000000, -0.0028884200000000, 0.0031708400000000 ] - [ -0.0005313600000000, 0.0000157900000000, 0.0009100300000000 ] - [ -0.0006534000000000, 0.0000960300000000, 0.0005496300000000 ] - [ -0.0005123500000000, 0.0003273000000000, -0.0007218000000000 ] - [ -0.0005071000000000, 0.0000840500000000, 0.0006570500000000 ] - [ 0.0015535000000000, 0.0024740700000000, -0.0024819400000000 ] - [ 0.0001945700000000, -0.0004626800000000, 0.0004996400000000 ] - [ 0.0004760100000000, -0.0003852800000000, 0.0004709000000000 ] - [ 0.0009267000000000, -0.0010064400000000, -0.0009847500000000 ] - [ 0.0006011900000000, -0.0004344100000000, 0.0002929100000000 ] - [ 0.0004256300000000, -0.0004779200000000, 0.0003516500000000 ] - [ 0.0002657600000000, -0.0028383600000000, -0.0055718500000000 ] - [ 0.0001912000000000, 0.0001059800000000, -0.0008923400000000 ] - [ 0.0005456400000000, 0.0000505100000000, -0.0007697900000000 ] - [ 0.0008010600000000, 0.0016644200000000, -0.0055978900000000 ] - [ 0.0006225100000000, 0.0000135400000000, -0.0007517700000000 ] - [ 0.0003909800000000, 0.0001667000000000, -0.0008601300000000 ] - [ 0.0004494600000000, -0.0000362600000000, 0.0007774300000000 ] - [ 0.0005803400000000, 0.0000688000000000, 0.0008194600000000 ] - [ 0.0004910600000000, -0.0000956400000000, 0.0008042900000000 ] - [ 0.0004610900000000, 0.0000130100000000, 0.0008382700000000 ] - [ 0.0005296900000000, -0.0000063700000000, 0.0008026900000000 ] - [ 0.0004469600000000, -0.0000755700000000, 0.0007918000000000 ] - [ -0.0005419000000000, -0.0000095700000000, -0.0007196500000000 ] - [ -0.0005350600000000, -0.0000748600000000, -0.0007117200000000 ] - [ -0.0004685400000000, -0.0001024000000000, -0.0007880600000000 ] - [ -0.0004662100000000, 0.0000575300000000, -0.0008808000000000 ] - [ -0.0005141800000000, 0.0000351400000000, -0.0009226300000000 ] - [ -0.0004366000000000, -0.0000393800000000, -0.0007924100000000 ] - [ -0.0012759200000000, 0.0001228500000000, 0.0003442300000000 ] - [ 0.0024370800000000, -0.0007172900000000, -0.0016445000000000 ] - [ -0.0004435400000000, -0.0000775400000000, 0.0007974300000000 ] - [ -0.0002565100000000, -0.0002536700000000, 0.0008428900000000 ] - [ -0.0030602300000000, -0.0022400800000000, -0.0047547500000000 ] - [ -0.0005639800000000, -0.0000872300000000, 0.0007239500000000 ] - [ 0.0007279200000000, -0.0005273800000000, -0.0005254700000000 ] - [ 0.0009494600000000, 0.0038174600000000, -0.0071738900000000 ] - [ -0.0000626700000000, -0.0001098200000000, -0.0003301100000000 ] - [ -0.0002053300000000, -0.0002909400000000, 0.0004428900000000 ] - [ -0.0000315600000000, 0.0013718800000000, 0.0037325700000000 ] - [ 0.0002569600000000, -0.0001536000000000, 0.0002737000000000 ] - [ -0.0001450900000000, -0.0003070600000000, -0.0002810200000000 ] - [ -0.0001359300000000, -0.0005549800000000, -0.0003439900000000 ] - [ 0.0001013600000000, -0.0003395700000000, -0.0000572000000000 ] - [ -0.0001365800000000, -0.0006123800000000, 0.0003130700000000 ] - [ 0.0002767400000000, -0.0007181300000000, 0.0003315200000000 ] - [ 0.0000806300000000, -0.0003371300000000, 0.0000794400000000 ] - [ -0.0001761700000000, 0.0005237300000000, -0.0004749000000000 ] - [ -0.0153532000000000, 0.0059600600000000, -0.0255677000000000 ] - [ 0.0004697700000000, 0.0004665800000000, -0.0002690700000000 ] - [ 0.0004823900000000, 0.0004471100000000, 0.0007172700000000 ] - [ -0.0010102800000000, 0.0011977600000000, 0.0037095800000000 ] - [ -0.0000892100000000, 0.0003551900000000, 0.0003258100000000 ] - [ -0.0001912500000000, 0.0001234900000000, -0.0003673900000000 ] - [ -0.0000230200000000, 0.0000873000000000, -0.0001632100000000 ] - [ 0.0000442600000000, 0.0002409700000000, -0.0000503500000000 ] - [ 0.0001394100000000, 0.0000267800000000, 0.0003253800000000 ] - [ -0.0000661700000000, -0.0000175900000000, 0.0002092000000000 ] - [ 0.0001021000000000, 0.0002409600000000, 0.0000621600000000 ]- atom: 121 displacement: [ 0.0100000000000000, 0.0000000000000000, 0.0000000000000000 ] forces: - [ -0.0050963400000000, 0.0000848100000000, 0.0023461800000000 ] - [ 0.0010345900000000, 0.0006182400000000, 0.0000520400000000 ] - [ 0.0003326000000000, -0.0004873200000000, 0.0000798600000000 ] - [ -0.0009767300000000, 0.0000983400000000, -0.0003579400000000 ] - [ 0.0006790900000000, 0.0002181900000000, -0.0000159200000000 ] - [ -0.0000288400000000, -0.0000709700000000, -0.0000075300000000 ] - [ 0.0006562100000000, 0.0015146800000000, 0.0016809700000000 ] - [ 0.0007321500000000, -0.0000749400000000, -0.0000941900000000 ] - [ 0.0020514500000000, -0.0004300500000000, -0.0028917600000000 ] - [ 0.0013149400000000, 0.0003194300000000, -0.0028898600000000 ] - [ 0.0007242900000000, -0.0001273600000000, -0.0000834800000000 ] - [ 0.0013941400000000, -0.0016369700000000, 0.0017021100000000 ] - [ -0.0007531500000000, -0.0001101500000000, -0.0000073600000000 ] - [ 0.0006087700000000, -0.0002087100000000, 0.0000713900000000 ] - [ -0.0000342000000000, 0.0001449400000000, -0.0000607100000000 ] - [ -0.0007498500000000, -0.0000805100000000, -0.0000330800000000 ] - [ 0.0006644400000000, -0.0002740900000000, -0.0000948300000000 ] - [ -0.0000923300000000, 0.0000826000000000, 0.0000698700000000 ] - [ 0.0005985000000000, -0.0018246000000000, 0.0007283600000000 ] - [ 0.0006781200000000, 0.0001034400000000, 0.0000073600000000 ] - [ 0.0013315500000000, 0.0019540400000000, 0.0007438900000000 ] - [ -0.0004949400000000, -0.0001098200000000, -0.0000139400000000 ] - [ 0.0005384600000000, 0.0000949400000000, -0.0001056700000000 ] - [ 0.0002338700000000, 0.0002088600000000, -0.0000058700000000 ] - [ 0.0009200900000000, -0.0012513600000000, -0.0008813900000000 ] - [ -0.0000212200000000, -0.0006588000000000, -0.0006330600000000 ] - [ 0.0003503300000000, 0.0005255700000000, 0.0000030700000000 ] - [ 0.0007329200000000, -0.0011430700000000, 0.0003721400000000 ] - [ 0.0000127600000000, -0.0005727300000000, -0.0005066500000000 ] - [ 0.0005500400000000, -0.0000816400000000, -0.0004878800000000 ] - [ -0.0006633100000000, -0.0000564000000000, -0.0015146700000000 ] - [ -0.0003749200000000, -0.0005492600000000, -0.0006925800000000 ] - [ 0.0149666900000000, 0.0089950400000000, -0.0015523900000000 ] - [ 0.0003339300000000, -0.0001514100000000, -0.0005941900000000 ] - [ -0.0000822400000000, -0.0002775700000000, -0.0010930600000000 ] - [ 0.0019134200000000, -0.0005212100000000, -0.0007433700000000 ] - [ 0.0007823500000000, -0.0000751500000000, 0.0006064000000000 ] - [ 0.0002141400000000, 0.0001864200000000, 0.0008393300000000 ] - [ 0.0003720200000000, 0.0002521300000000, 0.0007783600000000 ] - [ 0.0006936300000000, -0.0001979200000000, 0.0009657200000000 ] - [ 0.0001888700000000, 0.0002069300000000, 0.0008511700000000 ] - [ 0.0005101700000000, 0.0001815500000000, 0.0006876300000000 ] - [ -0.0004890300000000, 0.0000199300000000, -0.0008494000000000 ] - [ -0.0007894000000000, -0.0000198600000000, -0.0007086800000000 ] - [ -0.0001976900000000, 0.0004324300000000, -0.0005812800000000 ] - [ -0.0006251500000000, -0.0000984200000000, -0.0008357000000000 ] - [ -0.0008104100000000, -0.0000332300000000, -0.0007632200000000 ] - [ -0.0000997400000000, 0.0002681500000000, -0.0009944600000000 ] - [ -0.0010489900000000, 0.0005483100000000, 0.0005914700000000 ] - [ -0.0004212700000000, 0.0008749600000000, 0.0008312400000000 ] - [ 0.0281514900000000, -0.0248218200000000, -0.0146673600000000 ] - [ 0.0001947700000000, 0.0004388800000000, 0.0006725300000000 ] - [ 0.0000728300000000, 0.0006981100000000, 0.0005005700000000 ] - [ 0.0015144500000000, 0.0002249800000000, -0.0003226800000000 ] - [ 0.0014768000000000, 0.0000957700000000, -0.0011085800000000 ] - [ -0.0011022300000000, -0.0000017100000000, -0.0002235300000000 ] - [ -0.0011151900000000, -0.0006176500000000, 0.0000683600000000 ] - [ 0.0008986700000000, -0.0008289000000000, -0.0002369300000000 ] - [ -0.0012204600000000, -0.0000076600000000, -0.0000453200000000 ] - [ -0.0005137400000000, -0.0006815100000000, -0.0005790100000000 ] - [ -0.0005425400000000, -0.0006500100000000, 0.0002607200000000 ] - [ -0.0008900200000000, -0.0001254200000000, 0.0002174300000000 ] - [ -0.0003371900000000, 0.0003328000000000, 0.0010495000000000 ] - [ -0.0007858700000000, -0.0012746000000000, 0.0007791200000000 ] - [ -0.0009718900000000, -0.0000758800000000, 0.0001737300000000 ] - [ -0.0001054000000000, 0.0004135300000000, -0.0000862400000000 ] - [ 0.0276128200000000, 0.0264264000000000, -0.0159118600000000 ] - [ -0.0015032900000000, -0.0000181400000000, 0.0000857000000000 ] - [ -0.0020599500000000, 0.0002524400000000, -0.0000780500000000 ] - [ 0.0005062500000000, 0.0005076800000000, -0.0011167500000000 ] - [ -0.0009720600000000, 0.0001440300000000, -0.0002606700000000 ] - [ -0.0008343300000000, 0.0003615200000000, -0.0001486800000000 ] - [ 0.0007921000000000, 0.0007223600000000, -0.0004167500000000 ] - [ 0.0000074800000000, 0.0005658100000000, -0.0005451400000000 ] - [ 0.0004941300000000, 0.0002519300000000, -0.0005083600000000 ] - [ 0.0008158800000000, 0.0003654800000000, -0.0001919300000000 ] - [ 0.0001318300000000, 0.0005323600000000, -0.0004885400000000 ] - [ 0.0005947700000000, 0.0003056500000000, -0.0002732400000000 ] - [ -0.0006211800000000, 0.0005058400000000, 0.0002799900000000 ] - [ -0.0008890500000000, 0.0001574300000000, 0.0002793400000000 ] - [ -0.0002686600000000, 0.0000878000000000, 0.0003759700000000 ] - [ -0.0005466900000000, 0.0004395200000000, 0.0004605000000000 ] - [ -0.0007651100000000, 0.0002103700000000, 0.0002319200000000 ] - [ -0.0002273800000000, 0.0004646000000000, 0.0004928900000000 ] - [ 0.0192144500000000, 0.0014803100000000, 0.0168979400000000 ] - [ -0.0011900600000000, 0.0000642300000000, 0.0003039900000000 ] - [ -0.0017953400000000, -0.0006245600000000, 0.0009556700000000 ] - [ 0.0015847000000000, 0.0003979000000000, 0.0018024700000000 ] - [ -0.0009222800000000, -0.0000914500000000, 0.0008705300000000 ] - [ -0.0010043500000000, -0.0001031800000000, 0.0003174600000000 ] - [ 0.0005055800000000, -0.0001308200000000, 0.0002416500000000 ] - [ -0.0001124800000000, -0.0008429600000000, 0.0007483600000000 ] - [ 0.0018804200000000, 0.0000619200000000, 0.0005997500000000 ] - [ -0.0000885100000000, -0.0001781800000000, 0.0007356100000000 ] - [ -0.0000541400000000, -0.0008342500000000, 0.0004804400000000 ] - [ 0.0024635800000000, -0.0008384400000000, -0.0003924100000000 ] - [ -0.0000905400000000, 0.0002451700000000, -0.0012573000000000 ] - [ -0.0000487000000000, 0.0002683500000000, -0.0007349700000000 ] - [ 0.0026854700000000, -0.0002313900000000, 0.0001982900000000 ] - [ -0.0008788200000000, 0.0008318200000000, -0.0005986100000000 ] - [ -0.0003444700000000, 0.0001475600000000, -0.0012696600000000 ] - [ 0.0201049900000000, -0.0013516800000000, 0.0147784600000000 ] - [ 0.0004500600000000, -0.0005693500000000, 0.0006237000000000 ] - [ 0.0001139200000000, -0.0002512800000000, 0.0008714800000000 ] - [ 0.0005698400000000, 0.0000056500000000, 0.0006820900000000 ] - [ 0.0006597600000000, -0.0001026200000000, 0.0006953900000000 ] - [ 0.0002491000000000, -0.0001688400000000, 0.0008364000000000 ] - [ 0.0004242800000000, 0.0001279000000000, 0.0010578300000000 ] - [ -0.0004324200000000, -0.0002055400000000, -0.0009196800000000 ] - [ -0.0008783500000000, 0.0000359200000000, -0.0006935000000000 ] - [ -0.0004521000000000, 0.0003313700000000, -0.0009451900000000 ] - [ -0.0005543800000000, -0.0002467100000000, -0.0004803000000000 ] - [ -0.0007791100000000, 0.0000246500000000, -0.0007416500000000 ] - [ -0.0001919100000000, -0.0000388800000000, -0.0008911900000000 ] - [ 0.0140225200000000, -0.0094539400000000, -0.0001941500000000 ] - [ -0.0012385000000000, 0.0003858300000000, 0.0008701700000000 ] - [ -0.0015593300000000, -0.0001016700000000, 0.0000616400000000 ] - [ 0.0007990400000000, 0.0002794900000000, 0.0008584100000000 ] - [ -0.0009481800000000, 0.0000342700000000, 0.0005111300000000 ] - [ -0.0005843400000000, -0.0000948400000000, 0.0009783800000000 ] - [ -0.1062965100000000, -0.0007646800000000, 0.0061594700000000 ] - [ 0.0034729500000000, -0.0007236600000000, -0.0001084200000000 ] - [ 0.0034537400000000, 0.0001647500000000, -0.0000934400000000 ] - [ -0.0036932700000000, -0.0003167200000000, -0.0001650200000000 ] - [ 0.0011036500000000, -0.0001922500000000, 0.0001290800000000 ] - [ 0.0010896400000000, -0.0004209100000000, 0.0001124300000000 ] - [ -0.0000681400000000, -0.0001278500000000, 0.0003836700000000 ] - [ 0.0009874100000000, -0.0003134100000000, 0.0002144900000000 ] - [ -0.0000300400000000, -0.0004849600000000, 0.0003982800000000 ] - [ -0.0003647500000000, -0.0000545900000000, -0.0002089700000000 ] - [ 0.0008028800000000, -0.0002962300000000, 0.0000165800000000 ] - [ -0.0003272200000000, -0.0004880500000000, -0.0002266500000000 ] - [ -0.0147269000000000, -0.0052405900000000, -0.0033644300000000 ] - [ 0.0015887500000000, -0.0005738400000000, 0.0011298600000000 ] - [ 0.0017630600000000, 0.0012356100000000, -0.0011649200000000 ] - [ -0.0147213500000000, 0.0058511500000000, -0.0033604900000000 ] - [ 0.0017728400000000, -0.0006665100000000, -0.0011829300000000 ] - [ 0.0015778300000000, 0.0011485500000000, 0.0011006700000000 ] - [ -0.0001008600000000, 0.0010976400000000, 0.0004470300000000 ] - [ 0.0010836500000000, 0.0003257700000000, 0.0001273500000000 ] - [ -0.0000913100000000, -0.0014061000000000, -0.0007063400000000 ] - [ -0.0001226100000000, 0.0019882500000000, -0.0007018700000000 ] - [ 0.0010695300000000, 0.0002778500000000, 0.0001217100000000 ] - [ -0.0000592500000000, -0.0004934500000000, 0.0004511200000000 ]- atom: 121 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, 0.0078592800000000, 0.0000000000000000 ] - [ 0.0008683100000000, 0.0001601500000000, 0.0001251100000000 ] - [ -0.0008683100000000, 0.0001601500000000, -0.0001251100000000 ] - [ 0.0000000000000000, -0.0002438200000000, 0.0000000000000000 ] - [ 0.0005339800000000, -0.0000556500000000, 0.0000187900000000 ] - [ -0.0005339800000000, -0.0000556500000000, -0.0000187900000000 ] - [ -0.0002939500000000, -0.0015596300000000, 0.0007875200000000 ] - [ -0.0000106700000000, -0.0003294900000000, 0.0000680000000000 ] - [ -0.0019707000000000, -0.0009657800000000, 0.0035626800000000 ] - [ 0.0019707000000000, -0.0009657800000000, -0.0035626800000000 ] - [ 0.0000106700000000, -0.0003294900000000, -0.0000680000000000 ] - [ 0.0002939500000000, -0.0015596300000000, -0.0007875200000000 ] - [ 0.0000251700000000, 0.0012458000000000, -0.0002123200000000 ] - [ 0.0002666600000000, 0.0002302300000000, -0.0000586000000000 ] - [ -0.0002271700000000, 0.0003588000000000, -0.0000219400000000 ] - [ -0.0000251700000000, 0.0012458000000000, 0.0002123200000000 ] - [ 0.0002271700000000, 0.0003588000000000, 0.0000219400000000 ] - [ -0.0002666600000000, 0.0002302300000000, 0.0000586000000000 ] - [ -0.0027073000000000, 0.0023615900000000, -0.0008060700000000 ] - [ 0.0000000000000000, 0.0001740200000000, 0.0000000000000000 ] - [ 0.0027073000000000, 0.0023615900000000, 0.0008060700000000 ] - [ -0.0009537900000000, 0.0003780400000000, 0.0002197800000000 ] - [ 0.0000000000000000, 0.0002216200000000, 0.0000000000000000 ] - [ 0.0009537900000000, 0.0003780400000000, -0.0002197800000000 ] - [ -0.0013567600000000, -0.0022736900000000, -0.0022746100000000 ] - [ 0.0003933800000000, -0.0003960700000000, -0.0004653600000000 ] - [ 0.0010684300000000, -0.0012619600000000, -0.0007144300000000 ] - [ 0.0002825400000000, -0.0013613900000000, 0.0003854300000000 ] - [ 0.0003844400000000, -0.0003386700000000, -0.0003293200000000 ] - [ 0.0010003600000000, -0.0002308800000000, 0.0000044400000000 ] - [ 0.0013721800000000, 0.0006154000000000, -0.0005439900000000 ] - [ 0.0004653900000000, 0.0002781700000000, -0.0009386000000000 ] - [ 0.0131276600000000, 0.0147140500000000, -0.0045898000000000 ] - [ 0.0008047500000000, 0.0002350800000000, -0.0008037300000000 ] - [ 0.0003561200000000, 0.0000683300000000, -0.0009393900000000 ] - [ -0.0001100200000000, 0.0008407800000000, -0.0024909300000000 ] - [ 0.0006062800000000, -0.0007189900000000, 0.0009802000000000 ] - [ 0.0005557500000000, -0.0000865500000000, 0.0008230900000000 ] - [ 0.0007689200000000, -0.0006368100000000, 0.0010024600000000 ] - [ 0.0006475100000000, -0.0006134300000000, 0.0010721000000000 ] - [ 0.0005232200000000, -0.0000644200000000, 0.0008414600000000 ] - [ 0.0007683400000000, -0.0005499000000000, 0.0010986600000000 ] - [ -0.0007683400000000, -0.0005499000000000, -0.0010986600000000 ] - [ -0.0005232200000000, -0.0000644200000000, -0.0008414600000000 ] - [ -0.0006475100000000, -0.0006134300000000, -0.0010721000000000 ] - [ -0.0007689200000000, -0.0006368100000000, -0.0010024600000000 ] - [ -0.0005557500000000, -0.0000865500000000, -0.0008230900000000 ] - [ -0.0006062800000000, -0.0007189900000000, -0.0009802000000000 ] - [ -0.0005777300000000, 0.0014634500000000, 0.0003394900000000 ] - [ 0.0006165000000000, 0.0007458800000000, 0.0003208900000000 ] - [ -0.0249262500000000, 0.0354952400000000, 0.0158681800000000 ] - [ 0.0002579500000000, 0.0008708500000000, 0.0007041500000000 ] - [ 0.0004803300000000, 0.0006655800000000, 0.0004194500000000 ] - [ 0.0002088500000000, 0.0015097100000000, 0.0006577100000000 ] - [ 0.0003772100000000, -0.0015754500000000, 0.0006660500000000 ] - [ -0.0003825200000000, -0.0004756600000000, -0.0004043300000000 ] - [ -0.0015572700000000, -0.0002368400000000, 0.0002036600000000 ] - [ 0.0000885200000000, -0.0015353200000000, -0.0019240200000000 ] - [ -0.0004125500000000, -0.0003992300000000, -0.0004747700000000 ] - [ -0.0008718200000000, -0.0003333500000000, -0.0003573400000000 ] - [ -0.0010003600000000, -0.0002308800000000, -0.0000044400000000 ] - [ -0.0003844400000000, -0.0003386700000000, 0.0003293200000000 ] - [ -0.0002825400000000, -0.0013613900000000, -0.0003854300000000 ] - [ -0.0010684300000000, -0.0012619600000000, 0.0007144300000000 ] - [ -0.0003933800000000, -0.0003960700000000, 0.0004653600000000 ] - [ 0.0013567600000000, -0.0022736900000000, 0.0022746100000000 ] - [ 0.0249262500000000, 0.0354952400000000, -0.0158681800000000 ] - [ -0.0006165000000000, 0.0007458800000000, -0.0003208900000000 ] - [ 0.0005777300000000, 0.0014634500000000, -0.0003394900000000 ] - [ -0.0002088500000000, 0.0015097100000000, -0.0006577100000000 ] - [ -0.0004803300000000, 0.0006655800000000, -0.0004194500000000 ] - [ -0.0002579500000000, 0.0008708500000000, -0.0007041500000000 ] - [ 0.0012313500000000, -0.0013944900000000, -0.0000264900000000 ] - [ 0.0005853100000000, 0.0000678200000000, -0.0003250700000000 ] - [ 0.0006092200000000, -0.0004732700000000, -0.0002856900000000 ] - [ 0.0009793400000000, -0.0005289900000000, -0.0000513900000000 ] - [ 0.0005489500000000, 0.0001293500000000, -0.0003057600000000 ] - [ 0.0006426800000000, -0.0002133700000000, -0.0002429900000000 ] - [ -0.0006092200000000, -0.0004732700000000, 0.0002856900000000 ] - [ -0.0005853100000000, 0.0000678200000000, 0.0003250700000000 ] - [ -0.0012313500000000, -0.0013944900000000, 0.0000264900000000 ] - [ -0.0006426800000000, -0.0002133700000000, 0.0002429900000000 ] - [ -0.0005489500000000, 0.0001293500000000, 0.0003057600000000 ] - [ -0.0009793400000000, -0.0005289900000000, 0.0000513900000000 ] - [ -0.0023393500000000, 0.0073194200000000, -0.0050807500000000 ] - [ -0.0002795500000000, 0.0005107000000000, 0.0006269600000000 ] - [ -0.0003352100000000, 0.0009944300000000, 0.0005611300000000 ] - [ 0.0002342800000000, 0.0020573200000000, -0.0001333100000000 ] - [ -0.0002942800000000, 0.0003406800000000, 0.0007418500000000 ] - [ -0.0006251900000000, 0.0002747500000000, 0.0006151100000000 ] - [ 0.0008718200000000, -0.0003333500000000, 0.0003573400000000 ] - [ 0.0004125500000000, -0.0003992300000000, 0.0004747700000000 ] - [ -0.0000885200000000, -0.0015353200000000, 0.0019240200000000 ] - [ 0.0015572700000000, -0.0002368400000000, -0.0002036600000000 ] - [ 0.0003825200000000, -0.0004756600000000, 0.0004043300000000 ] - [ -0.0003772100000000, -0.0015754500000000, -0.0006660500000000 ] - [ 0.0006251900000000, 0.0002747500000000, -0.0006151100000000 ] - [ 0.0002942800000000, 0.0003406800000000, -0.0007418500000000 ] - [ -0.0002342800000000, 0.0020573200000000, 0.0001333100000000 ] - [ 0.0003352100000000, 0.0009944300000000, -0.0005611300000000 ] - [ 0.0002795500000000, 0.0005107000000000, -0.0006269600000000 ] - [ 0.0023393500000000, 0.0073194200000000, 0.0050807500000000 ] - [ -0.0003378100000000, -0.0014775500000000, 0.0007586900000000 ] - [ 0.0003859000000000, -0.0002706200000000, 0.0007603800000000 ] - [ 0.0005507200000000, -0.0007023200000000, 0.0005548800000000 ] - [ 0.0002676300000000, -0.0006163300000000, 0.0004346600000000 ] - [ 0.0004718600000000, -0.0001975100000000, 0.0007414400000000 ] - [ 0.0005787200000000, -0.0005151500000000, 0.0003470600000000 ] - [ -0.0005507200000000, -0.0007023200000000, -0.0005548800000000 ] - [ -0.0003859000000000, -0.0002706200000000, -0.0007603800000000 ] - [ 0.0003378100000000, -0.0014775500000000, -0.0007586900000000 ] - [ -0.0005787200000000, -0.0005151500000000, -0.0003470600000000 ] - [ -0.0004718600000000, -0.0001975100000000, -0.0007414400000000 ] - [ -0.0002676300000000, -0.0006163300000000, -0.0004346600000000 ] - [ -0.0131276600000000, 0.0147140500000000, 0.0045898000000000 ] - [ -0.0004653900000000, 0.0002781700000000, 0.0009386000000000 ] - [ -0.0013721800000000, 0.0006154000000000, 0.0005439900000000 ] - [ 0.0001100200000000, 0.0008407800000000, 0.0024909300000000 ] - [ -0.0003561200000000, 0.0000683300000000, 0.0009393900000000 ] - [ -0.0008047500000000, 0.0002350800000000, 0.0008037300000000 ] - [ 0.0000000000000000, -0.1207797900000000, 0.0000000000000000 ] - [ 0.0004432600000000, -0.0026960000000000, -0.0001542300000000 ] - [ -0.0004432600000000, -0.0026960000000000, 0.0001542300000000 ] - [ 0.0000000000000000, -0.0031433600000000, 0.0000000000000000 ] - [ -0.0001104200000000, -0.0013386500000000, -0.0001323200000000 ] - [ 0.0001104200000000, -0.0013386500000000, 0.0001323200000000 ] - [ -0.0001806300000000, 0.0028305700000000, 0.0000056200000000 ] - [ 0.0000000000000000, 0.0003666100000000, 0.0000000000000000 ] - [ 0.0001806300000000, 0.0028305700000000, -0.0000056200000000 ] - [ -0.0002221100000000, 0.0015721600000000, -0.0000623900000000 ] - [ 0.0000000000000000, 0.0002169300000000, 0.0000000000000000 ] - [ 0.0002221100000000, 0.0015721600000000, 0.0000623900000000 ] - [ -0.0055439700000000, 0.0003746800000000, -0.0127866400000000 ] - [ -0.0008428700000000, -0.0000602200000000, -0.0003286500000000 ] - [ 0.0009247500000000, -0.0007974100000000, -0.0000855800000000 ] - [ 0.0055439700000000, 0.0003746800000000, 0.0127866400000000 ] - [ -0.0009247500000000, -0.0007974100000000, 0.0000855800000000 ] - [ 0.0008428700000000, -0.0000602200000000, 0.0003286500000000 ] - [ 0.0016582700000000, 0.0028227200000000, 0.0011382400000000 ] - [ -0.0000230200000000, 0.0006031800000000, 0.0000776600000000 ] - [ -0.0007751200000000, 0.0028103600000000, 0.0009077600000000 ] - [ 0.0007751200000000, 0.0028103600000000, -0.0009077600000000 ] - [ 0.0000230200000000, 0.0006031800000000, -0.0000776600000000 ] - [ -0.0016582700000000, 0.0028227200000000, -0.0011382400000000 ]- atom: 121 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000000000000000, -0.0076015500000000, 0.0000000000000000 ] - [ -0.0001641600000000, -0.0000425100000000, -0.0001547900000000 ] - [ 0.0001641600000000, -0.0000425100000000, 0.0001547900000000 ] - [ 0.0000000000000000, 0.0004486600000000, 0.0000000000000000 ] - [ 0.0001759000000000, 0.0001785700000000, -0.0000247200000000 ] - [ -0.0001759000000000, 0.0001785700000000, 0.0000247200000000 ] - [ -0.0004403200000000, 0.0014296300000000, -0.0008193200000000 ] - [ 0.0000167000000000, 0.0000941500000000, -0.0000744000000000 ] - [ 0.0027033500000000, 0.0008898200000000, -0.0035720900000000 ] - [ -0.0027033500000000, 0.0008898200000000, 0.0035720900000000 ] - [ -0.0000167000000000, 0.0000941500000000, 0.0000744000000000 ] - [ 0.0004403200000000, 0.0014296300000000, 0.0008193200000000 ] - [ -0.0000295200000000, -0.0014711800000000, 0.0002266800000000 ] - [ 0.0004355700000000, -0.0003822300000000, 0.0000512800000000 ] - [ -0.0004734300000000, -0.0005131700000000, 0.0000481800000000 ] - [ 0.0000295200000000, -0.0014711800000000, -0.0002266800000000 ] - [ 0.0004734300000000, -0.0005131700000000, -0.0000481800000000 ] - [ -0.0004355700000000, -0.0003822300000000, -0.0000512800000000 ] - [ 0.0019833400000000, -0.0022638400000000, 0.0007889600000000 ] - [ 0.0000000000000000, 0.0000619400000000, 0.0000000000000000 ] - [ -0.0019833400000000, -0.0022638400000000, -0.0007889600000000 ] - [ 0.0002309900000000, -0.0002431900000000, -0.0002265600000000 ] - [ 0.0000000000000000, 0.0000079100000000, 0.0000000000000000 ] - [ -0.0002309900000000, -0.0002431900000000, 0.0002265600000000 ] - [ 0.0023897700000000, 0.0014970900000000, 0.0014662100000000 ] - [ 0.0005842400000000, -0.0003128800000000, -0.0003254800000000 ] - [ 0.0000848800000000, 0.0005608900000000, -0.0000430200000000 ] - [ 0.0008208200000000, 0.0006071300000000, -0.0010453700000000 ] - [ 0.0005413000000000, -0.0003397500000000, -0.0003919300000000 ] - [ 0.0000947300000000, -0.0004741600000000, -0.0007476700000000 ] - [ -0.0004628300000000, -0.0007807100000000, -0.0010385700000000 ] - [ 0.0003831900000000, -0.0004363000000000, -0.0006197500000000 ] - [ -0.0125631100000000, -0.0153939800000000, 0.0034246800000000 ] - [ 0.0001288600000000, -0.0004694700000000, -0.0007614400000000 ] - [ 0.0004823200000000, -0.0002856300000000, -0.0006653100000000 ] - [ 0.0011937300000000, -0.0010778800000000, 0.0009011300000000 ] - [ 0.0002480000000000, 0.0009084100000000, 0.0005918500000000 ] - [ 0.0004487000000000, 0.0002361000000000, 0.0007682700000000 ] - [ 0.0002264800000000, 0.0007996400000000, 0.0006028300000000 ] - [ 0.0002344500000000, 0.0008405600000000, 0.0004980400000000 ] - [ 0.0004338900000000, 0.0002429700000000, 0.0007281600000000 ] - [ 0.0002273600000000, 0.0007434500000000, 0.0004464700000000 ] - [ -0.0002273600000000, 0.0007434500000000, -0.0004464700000000 ] - [ -0.0004338900000000, 0.0002429700000000, -0.0007281600000000 ] - [ -0.0002344500000000, 0.0008405600000000, -0.0004980400000000 ] - [ -0.0002264800000000, 0.0007996400000000, -0.0006028300000000 ] - [ -0.0004487000000000, 0.0002361000000000, -0.0007682700000000 ] - [ -0.0002480000000000, 0.0009084100000000, -0.0005918500000000 ] - [ 0.0016350000000000, -0.0006915200000000, 0.0003246300000000 ] - [ 0.0004775800000000, 0.0000623300000000, 0.0004188700000000 ] - [ 0.0248605600000000, -0.0338029700000000, -0.0144190500000000 ] - [ 0.0008233900000000, -0.0001053700000000, 0.0001060700000000 ] - [ 0.0005793500000000, 0.0001257900000000, 0.0003217200000000 ] - [ 0.0007980700000000, -0.0007964900000000, 0.0001162900000000 ] - [ -0.0013871000000000, 0.0008381400000000, -0.0014064100000000 ] - [ -0.0006809400000000, -0.0003121900000000, -0.0003058900000000 ] - [ 0.0005038500000000, -0.0005347200000000, -0.0008786500000000 ] - [ -0.0010685700000000, 0.0007847200000000, 0.0011377500000000 ] - [ -0.0007202300000000, -0.0003918300000000, -0.0002962200000000 ] - [ -0.0001721700000000, -0.0004440000000000, -0.0004453200000000 ] - [ -0.0000947300000000, -0.0004741600000000, 0.0007476700000000 ] - [ -0.0005413000000000, -0.0003397500000000, 0.0003919300000000 ] - [ -0.0008208200000000, 0.0006071300000000, 0.0010453700000000 ] - [ -0.0000848800000000, 0.0005608900000000, 0.0000430200000000 ] - [ -0.0005842400000000, -0.0003128800000000, 0.0003254800000000 ] - [ -0.0023897700000000, 0.0014970900000000, -0.0014662100000000 ] - [ -0.0248605600000000, -0.0338029700000000, 0.0144190500000000 ] - [ -0.0004775800000000, 0.0000623300000000, -0.0004188700000000 ] - [ -0.0016350000000000, -0.0006915200000000, -0.0003246300000000 ] - [ -0.0007980700000000, -0.0007964900000000, -0.0001162900000000 ] - [ -0.0005793500000000, 0.0001257900000000, -0.0003217200000000 ] - [ -0.0008233900000000, -0.0001053700000000, -0.0001060700000000 ] - [ -0.0001455100000000, 0.0021448700000000, -0.0007387600000000 ] - [ 0.0003122600000000, 0.0006261200000000, -0.0004860500000000 ] - [ 0.0005410000000000, 0.0011987300000000, -0.0004642500000000 ] - [ 0.0000845200000000, 0.0013096000000000, -0.0006392500000000 ] - [ 0.0003669100000000, 0.0005914200000000, -0.0004092600000000 ] - [ 0.0005178400000000, 0.0009211300000000, -0.0005057500000000 ] - [ -0.0005410000000000, 0.0011987300000000, 0.0004642500000000 ] - [ -0.0003122600000000, 0.0006261200000000, 0.0004860500000000 ] - [ 0.0001455100000000, 0.0021448700000000, 0.0007387600000000 ] - [ -0.0005178400000000, 0.0009211300000000, 0.0005057500000000 ] - [ -0.0003669100000000, 0.0005914200000000, 0.0004092600000000 ] - [ -0.0000845200000000, 0.0013096000000000, 0.0006392500000000 ] - [ 0.0011378000000000, -0.0070500800000000, 0.0065026700000000 ] - [ -0.0005420500000000, -0.0003009200000000, 0.0009516700000000 ] - [ -0.0005951100000000, -0.0007985300000000, 0.0009998600000000 ] - [ -0.0012888400000000, -0.0018971500000000, 0.0017445300000000 ] - [ -0.0005592900000000, -0.0001662100000000, 0.0008591900000000 ] - [ -0.0003120800000000, -0.0001287400000000, 0.0009599700000000 ] - [ 0.0001721700000000, -0.0004440000000000, 0.0004453200000000 ] - [ 0.0007202300000000, -0.0003918300000000, 0.0002962200000000 ] - [ 0.0010685700000000, 0.0007847200000000, -0.0011377500000000 ] - [ -0.0005038500000000, -0.0005347200000000, 0.0008786500000000 ] - [ 0.0006809400000000, -0.0003121900000000, 0.0003058900000000 ] - [ 0.0013871000000000, 0.0008381400000000, 0.0014064100000000 ] - [ 0.0003120800000000, -0.0001287400000000, -0.0009599700000000 ] - [ 0.0005592900000000, -0.0001662100000000, -0.0008591900000000 ] - [ 0.0012888400000000, -0.0018971500000000, -0.0017445300000000 ] - [ 0.0005951100000000, -0.0007985300000000, -0.0009998600000000 ] - [ 0.0005420500000000, -0.0003009200000000, -0.0009516700000000 ] - [ -0.0011378000000000, -0.0070500800000000, -0.0065026700000000 ] - [ 0.0012161700000000, 0.0012693700000000, 0.0008114900000000 ] - [ 0.0005858200000000, 0.0000590000000000, 0.0008062500000000 ] - [ 0.0004422100000000, 0.0005149500000000, 0.0010580800000000 ] - [ 0.0005701200000000, 0.0004885500000000, 0.0011464800000000 ] - [ 0.0005521900000000, 0.0000441800000000, 0.0008368900000000 ] - [ 0.0003868500000000, 0.0003956900000000, 0.0011828400000000 ] - [ -0.0004422100000000, 0.0005149500000000, -0.0010580800000000 ] - [ -0.0005858200000000, 0.0000590000000000, -0.0008062500000000 ] - [ -0.0012161700000000, 0.0012693700000000, -0.0008114900000000 ] - [ -0.0003868500000000, 0.0003956900000000, -0.0011828400000000 ] - [ -0.0005521900000000, 0.0000441800000000, -0.0008368900000000 ] - [ -0.0005701200000000, 0.0004885500000000, -0.0011464800000000 ] - [ 0.0125631100000000, -0.0153939800000000, -0.0034246800000000 ] - [ -0.0003831900000000, -0.0004363000000000, 0.0006197500000000 ] - [ 0.0004628300000000, -0.0007807100000000, 0.0010385700000000 ] - [ -0.0011937300000000, -0.0010778800000000, -0.0009011300000000 ] - [ -0.0004823200000000, -0.0002856300000000, 0.0006653100000000 ] - [ -0.0001288600000000, -0.0004694700000000, 0.0007614400000000 ] - [ 0.0000000000000000, 0.1191133500000000, 0.0000000000000000 ] - [ -0.0004251100000000, 0.0021394900000000, 0.0001413200000000 ] - [ 0.0004251100000000, 0.0021394900000000, -0.0001413200000000 ] - [ 0.0000000000000000, 0.0025259500000000, 0.0000000000000000 ] - [ 0.0001366300000000, 0.0007382900000000, 0.0001458600000000 ] - [ -0.0001366300000000, 0.0007382900000000, -0.0001458600000000 ] - [ 0.0001340900000000, -0.0034273000000000, -0.0000262600000000 ] - [ 0.0000000000000000, -0.0009821300000000, 0.0000000000000000 ] - [ -0.0001340900000000, -0.0034273000000000, 0.0000262600000000 ] - [ 0.0001923300000000, -0.0021056600000000, 0.0000880200000000 ] - [ 0.0000000000000000, -0.0008132300000000, 0.0000000000000000 ] - [ -0.0001923300000000, -0.0021056600000000, -0.0000880200000000 ] - [ 0.0055690800000000, 0.0002329400000000, 0.0128535600000000 ] - [ 0.0008591700000000, 0.0006485400000000, 0.0003524700000000 ] - [ -0.0009426600000000, 0.0013726500000000, 0.0001000100000000 ] - [ -0.0055690800000000, 0.0002329400000000, -0.0128535600000000 ] - [ 0.0009426600000000, 0.0013726500000000, -0.0001000100000000 ] - [ -0.0008591700000000, 0.0006485400000000, -0.0003524700000000 ] - [ -0.0017048100000000, -0.0022182700000000, -0.0011518200000000 ] - [ 0.0000341900000000, -0.0000174100000000, -0.0000703700000000 ] - [ 0.0008000300000000, -0.0022391000000000, -0.0009239400000000 ] - [ -0.0008000300000000, -0.0022391000000000, 0.0009239400000000 ] - [ -0.0000341900000000, -0.0000174100000000, 0.0000703700000000 ] - [ 0.0017048100000000, -0.0022182700000000, 0.0011518200000000 ]- atom: 121 displacement: [ 0.0000000000000000, 0.0000000000000000, 0.0100000000000000 ] forces: - [ 0.0024007400000000, 0.0000970100000000, -0.0028887800000000 ] - [ 0.0002184300000000, 0.0001225100000000, -0.0002859300000000 ] - [ -0.0004888600000000, 0.0000322100000000, -0.0002637400000000 ] - [ -0.0000235300000000, 0.0001255200000000, 0.0008048000000000 ] - [ 0.0003308600000000, 0.0000911200000000, 0.0002024600000000 ] - [ -0.0003821200000000, 0.0000804000000000, 0.0002120800000000 ] - [ 0.0021729700000000, 0.0026700500000000, 0.0012912500000000 ] - [ -0.0000262100000000, -0.0000794400000000, -0.0000069900000000 ] - [ -0.0014271300000000, 0.0006430100000000, 0.0017075600000000 ] - [ -0.0021646200000000, -0.0007547500000000, 0.0017282900000000 ] - [ -0.0000307700000000, -0.0001504600000000, 0.0000029100000000 ] - [ 0.0028949500000000, -0.0027917300000000, 0.0013164400000000 ] - [ 0.0000543900000000, -0.0009858400000000, 0.0001407800000000 ] - [ 0.0004098400000000, -0.0002049100000000, -0.0000567400000000 ] - [ -0.0005272700000000, -0.0002382300000000, 0.0000783000000000 ] - [ 0.0000657300000000, 0.0007627200000000, 0.0001269600000000 ] - [ 0.0001717300000000, 0.0000781000000000, 0.0000478200000000 ] - [ -0.0002949100000000, 0.0000468600000000, -0.0000571800000000 ] - [ -0.0012104900000000, 0.0011646000000000, -0.0021178100000000 ] - [ -0.0000414600000000, 0.0001144100000000, -0.0001955700000000 ] - [ -0.0004826900000000, -0.0010353700000000, -0.0020952500000000 ] - [ -0.0003905500000000, -0.0002305300000000, 0.0010628800000000 ] - [ -0.0000292000000000, 0.0001080700000000, 0.0002108000000000 ] - [ 0.0003306100000000, 0.0003575800000000, 0.0010700100000000 ] - [ -0.0001037800000000, -0.0014663300000000, -0.0003354200000000 ] - [ 0.0004784900000000, -0.0003945800000000, -0.0003862400000000 ] - [ 0.0008076000000000, -0.0008581000000000, -0.0004704600000000 ] - [ 0.0006505300000000, 0.0002884300000000, -0.0007310000000000 ] - [ 0.0005031500000000, -0.0003121400000000, -0.0004117500000000 ] - [ 0.0003202500000000, -0.0001828400000000, -0.0005629200000000 ] - [ -0.0000493200000000, -0.0002276900000000, -0.0003055700000000 ] - [ 0.0005689600000000, -0.0000474400000000, -0.0004048400000000 ] - [ -0.0042473300000000, -0.0058559500000000, 0.0063504900000000 ] - [ 0.0005995600000000, 0.0000423800000000, -0.0012143400000000 ] - [ 0.0002209100000000, -0.0001046700000000, -0.0011159900000000 ] - [ -0.0000668800000000, 0.0001736600000000, -0.0045224100000000 ] - [ 0.0002617500000000, 0.0000118900000000, 0.0011141300000000 ] - [ 0.0004985000000000, 0.0000489100000000, 0.0008444200000000 ] - [ 0.0005291700000000, -0.0001362200000000, 0.0009823300000000 ] - [ 0.0005207800000000, 0.0002343300000000, 0.0005053400000000 ] - [ 0.0005205400000000, 0.0000907100000000, 0.0007211700000000 ] - [ 0.0004092500000000, 0.0002344800000000, 0.0005529300000000 ] - [ -0.0005279000000000, -0.0000645400000000, -0.0010076900000000 ] - [ -0.0004188200000000, 0.0000697300000000, -0.0008523500000000 ] - [ -0.0003241000000000, -0.0000337800000000, -0.0010708600000000 ] - [ -0.0004140200000000, 0.0002776900000000, -0.0006401100000000 ] - [ -0.0004816500000000, 0.0000780800000000, -0.0007639000000000 ] - [ -0.0005679400000000, 0.0001512700000000, -0.0004766400000000 ] - [ 0.0000571000000000, 0.0002068900000000, 0.0012559300000000 ] - [ 0.0004699600000000, 0.0004464800000000, 0.0006430600000000 ] - [ -0.0152605400000000, 0.0166410500000000, 0.0142306000000000 ] - [ 0.0008243600000000, 0.0002589500000000, -0.0000619400000000 ] - [ 0.0005251100000000, 0.0004622600000000, 0.0002031400000000 ] - [ 0.0011830700000000, 0.0003077800000000, -0.0014782700000000 ] - [ -0.0017182900000000, 0.0025989800000000, 0.0003804200000000 ] - [ -0.0007046000000000, -0.0002579100000000, -0.0002642900000000 ] - [ 0.0001453100000000, -0.0003661200000000, -0.0006002300000000 ] - [ 0.0013344900000000, -0.0028528400000000, -0.0024539400000000 ] - [ -0.0002866300000000, -0.0005899800000000, -0.0006239100000000 ] - [ -0.0007307400000000, -0.0005261600000000, -0.0005026700000000 ] - [ -0.0006802200000000, -0.0005534900000000, 0.0002291500000000 ] - [ -0.0003508400000000, -0.0003977000000000, 0.0003700400000000 ] - [ -0.0003505900000000, -0.0010820800000000, 0.0000010800000000 ] - [ -0.0002349200000000, 0.0001137600000000, 0.0003593800000000 ] - [ -0.0004167800000000, -0.0003480000000000, 0.0004688800000000 ] - [ -0.0010753800000000, 0.0006435600000000, 0.0005108500000000 ] - [ -0.0159561500000000, -0.0156215500000000, 0.0134377600000000 ] - [ -0.0005280900000000, 0.0004251900000000, -0.0001452300000000 ] - [ -0.0009238700000000, 0.0006044500000000, 0.0005273700000000 ] - [ 0.0002554100000000, 0.0004502700000000, -0.0023240700000000 ] - [ -0.0004502900000000, 0.0003900000000000, -0.0006021000000000 ] - [ -0.0001739900000000, 0.0005594400000000, -0.0009207200000000 ] - [ 0.0008414800000000, -0.0001146300000000, 0.0000741500000000 ] - [ 0.0004757100000000, 0.0002937100000000, -0.0002833400000000 ] - [ 0.0006528800000000, 0.0001877200000000, -0.0001130000000000 ] - [ 0.0002164200000000, 0.0006734200000000, -0.0008491600000000 ] - [ 0.0003845900000000, 0.0004211500000000, -0.0004932600000000 ] - [ 0.0004523100000000, 0.0005292600000000, -0.0006290300000000 ] - [ -0.0003966800000000, 0.0005698400000000, 0.0007072400000000 ] - [ -0.0003573400000000, 0.0004290000000000, 0.0005834100000000 ] - [ -0.0001586200000000, 0.0009067300000000, 0.0008985400000000 ] - [ -0.0006069400000000, 0.0002096700000000, 0.0001657500000000 ] - [ -0.0004619800000000, 0.0003233100000000, 0.0002763900000000 ] - [ -0.0007595600000000, 0.0001463000000000, -0.0001032200000000 ] - [ 0.0192273500000000, -0.0016355200000000, 0.0275169000000000 ] - [ -0.0004365100000000, -0.0000782000000000, 0.0010820600000000 ] - [ 0.0005618000000000, 0.0004302200000000, 0.0012736400000000 ] - [ -0.0005152700000000, 0.0007618000000000, -0.0028729800000000 ] - [ -0.0003450700000000, 0.0002438700000000, 0.0004535800000000 ] - [ -0.0013115200000000, -0.0001479600000000, 0.0000744600000000 ] - [ 0.0002356200000000, -0.0003080200000000, 0.0003590800000000 ] - [ 0.0007493400000000, -0.0002716200000000, 0.0002153200000000 ] - [ 0.0022405900000000, 0.0020678200000000, -0.0016107400000000 ] - [ 0.0011108000000000, -0.0004516000000000, 0.0001316000000000 ] - [ 0.0002719400000000, -0.0005868000000000, 0.0004958800000000 ] - [ -0.0007948900000000, -0.0033625600000000, 0.0011727400000000 ] - [ -0.0004161400000000, 0.0002855000000000, -0.0015201100000000 ] - [ 0.0004597700000000, -0.0000743600000000, -0.0011668900000000 ] - [ 0.0005160100000000, -0.0006128300000000, -0.0045053800000000 ] - [ 0.0014622100000000, -0.0002605400000000, -0.0002911800000000 ] - [ 0.0003418500000000, 0.0002872300000000, -0.0005155500000000 ] - [ 0.0193174700000000, 0.0015838400000000, 0.0247385900000000 ] - [ 0.0005813200000000, 0.0003254500000000, 0.0010098800000000 ] - [ 0.0005255700000000, -0.0000325600000000, 0.0008651900000000 ] - [ 0.0003786300000000, 0.0000386600000000, 0.0011592800000000 ] - [ 0.0003657500000000, -0.0002032300000000, 0.0005593200000000 ] - [ 0.0005251800000000, -0.0000888100000000, 0.0007118600000000 ] - [ 0.0005364900000000, -0.0002342300000000, 0.0004553200000000 ] - [ -0.0005590700000000, -0.0002136000000000, -0.0004589600000000 ] - [ -0.0004186100000000, -0.0001713600000000, -0.0007268100000000 ] - [ -0.0002598800000000, -0.0005136200000000, -0.0005761600000000 ] - [ -0.0003789800000000, 0.0001324500000000, -0.0011034000000000 ] - [ -0.0004643200000000, -0.0000462500000000, -0.0008819300000000 ] - [ -0.0004392000000000, 0.0000825700000000, -0.0010410100000000 ] - [ -0.0052245200000000, 0.0056032900000000, 0.0079079800000000 ] - [ -0.0002368500000000, -0.0000986400000000, 0.0011758800000000 ] - [ -0.0009115700000000, 0.0000779000000000, 0.0012916600000000 ] - [ -0.0011118600000000, -0.0003842400000000, -0.0029116100000000 ] - [ -0.0005871200000000, -0.0001012800000000, 0.0004996700000000 ] - [ -0.0002910900000000, -0.0002604200000000, 0.0003705400000000 ] - [ 0.0061550400000000, -0.0001118400000000, -0.1098945900000000 ] - [ -0.0001163800000000, -0.0001345900000000, -0.0018416100000000 ] - [ -0.0001273100000000, -0.0004121800000000, -0.0018214300000000 ] - [ -0.0001886300000000, -0.0003082800000000, 0.0087728100000000 ] - [ 0.0001545200000000, -0.0001705900000000, 0.0015505900000000 ] - [ 0.0001260700000000, -0.0004319400000000, 0.0015398800000000 ] - [ -0.0004246500000000, -0.0002722300000000, -0.0012337200000000 ] - [ -0.0002174600000000, -0.0003115400000000, -0.0002598200000000 ] - [ -0.0003764400000000, -0.0003368900000000, -0.0012167000000000 ] - [ 0.0002276000000000, -0.0003333600000000, 0.0009839200000000 ] - [ -0.0000269500000000, -0.0002976300000000, 0.0002483300000000 ] - [ 0.0002592900000000, -0.0002151100000000, 0.0009586900000000 ] - [ -0.0033667400000000, -0.0125731900000000, 0.0130457400000000 ] - [ 0.0011366300000000, -0.0000589800000000, -0.0000862200000000 ] - [ -0.0012033900000000, 0.0002168200000000, 0.0006234700000000 ] - [ -0.0033371400000000, 0.0130549400000000, 0.0129822200000000 ] - [ -0.0011908300000000, 0.0003566600000000, 0.0006162100000000 ] - [ 0.0011171100000000, 0.0006375900000000, -0.0001098400000000 ] - [ 0.0006958900000000, 0.0012322800000000, 0.0002562400000000 ] - [ -0.0001185000000000, 0.0003667400000000, -0.0000027100000000 ] - [ -0.0004618200000000, 0.0014179900000000, 0.0002822400000000 ] - [ -0.0004925600000000, -0.0008280000000000, 0.0002978100000000 ] - [ -0.0001265100000000, 0.0002271000000000, -0.0000092100000000 ] - [ 0.0007446600000000, -0.0006250900000000, 0.0002715500000000 ]