# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/c46bb1d7-2f54-407a-854e-2abb03fdf45b/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 Na3DyCl6 / P2_1/c (14) / materials id 982980](https://mdr.nims.go.jp/datasets/6b635fb1-502e-4c0f-b2e6-7b4d86b86af0) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 nac_unit_conversion_factor: 14.399652 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 2, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 6.765665720000000, 0.000000000000000, 0.004198590000000 ] # a - [ 0.000000000000000, 7.243739540000000, 0.000000000000000 ] # b - [ -6.572808550000000, 0.000000000000000, 10.059836010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.291617310000000, 0.082360680000000, 0.760913820000000 ] mass: 22.989769 - symbol: Na # 2 coordinates: [ 0.708382690000000, 0.582360680000000, 0.739086180000000 ] mass: 22.989769 - symbol: Na # 3 coordinates: [ 0.708382690000000, 0.917639320000000, 0.239086180000000 ] mass: 22.989769 - symbol: Na # 4 coordinates: [ 0.291617310000000, 0.417639320000000, 0.260913820000000 ] mass: 22.989769 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 - symbol: Dy # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 - symbol: Dy # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 162.500000 - symbol: Cl # 9 coordinates: [ 0.095778940000000, 0.434338770000000, 0.739683680000000 ] mass: 35.453000 - symbol: Cl # 10 coordinates: [ 0.904221060000000, 0.934338770000000, 0.760316320000000 ] mass: 35.453000 - symbol: Cl # 11 coordinates: [ 0.095778940000000, 0.065661230000000, 0.239683680000000 ] mass: 35.453000 - symbol: Cl # 12 coordinates: [ 0.904221060000000, 0.565661230000000, 0.260316320000000 ] mass: 35.453000 - symbol: Cl # 13 coordinates: [ 0.619406330000000, 0.819118870000000, 0.934718620000000 ] mass: 35.453000 - symbol: Cl # 14 coordinates: [ 0.380593670000000, 0.319118870000000, 0.565281380000000 ] mass: 35.453000 - symbol: Cl # 15 coordinates: [ 0.380593670000000, 0.180881130000000, 0.065281380000000 ] mass: 35.453000 - symbol: Cl # 16 coordinates: [ 0.619406330000000, 0.680881130000000, 0.434718620000000 ] mass: 35.453000 - symbol: Cl # 17 coordinates: [ 0.252742170000000, 0.697213410000000, 0.082053070000000 ] mass: 35.453000 - symbol: Cl # 18 coordinates: [ 0.747257830000000, 0.197213410000000, 0.417946930000000 ] mass: 35.453000 - symbol: Cl # 19 coordinates: [ 0.747257830000000, 0.302786590000000, 0.917946930000000 ] mass: 35.453000 - symbol: Cl # 20 coordinates: [ 0.252742170000000, 0.802786590000000, 0.582053070000000 ] mass: 35.453000 reciprocal_lattice: # without 2pi - [ 0.147745209568304, 0.000000000000000, 0.096532485788711 ] # a* - [ 0.000000000000000, 0.138050242485665, 0.000000000000000 ] # b* - [ -0.000061663188031, 0.000000000000000, 0.099364909992255 ] # c*unit_cell: lattice: - [ 6.765665720000000, 0.000000000000000, 0.004198590000000 ] # a - [ 0.000000000000000, 7.243739540000000, 0.000000000000000 ] # b - [ -6.572808550000000, 0.000000000000000, 10.059836010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.291617310000000, 0.082360680000000, 0.760913820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.708382690000000, 0.582360680000000, 0.739086180000000 ] mass: 22.989769 reduced_to: 2 - symbol: Na # 3 coordinates: [ 0.708382690000000, 0.917639320000000, 0.239086180000000 ] mass: 22.989769 reduced_to: 3 - symbol: Na # 4 coordinates: [ 0.291617310000000, 0.417639320000000, 0.260913820000000 ] mass: 22.989769 reduced_to: 4 - symbol: Na # 5 coordinates: [ 0.500000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 6 - symbol: Dy # 7 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 7 - symbol: Dy # 8 coordinates: [ 0.000000000000000, 0.500000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 8 - symbol: Cl # 9 coordinates: [ 0.095778940000000, 0.434338770000000, 0.739683680000000 ] mass: 35.453000 reduced_to: 9 - symbol: Cl # 10 coordinates: [ 0.904221060000000, 0.934338770000000, 0.760316320000000 ] mass: 35.453000 reduced_to: 10 - symbol: Cl # 11 coordinates: [ 0.095778940000000, 0.065661230000000, 0.239683680000000 ] mass: 35.453000 reduced_to: 11 - symbol: Cl # 12 coordinates: [ 0.904221060000000, 0.565661230000000, 0.260316320000000 ] mass: 35.453000 reduced_to: 12 - symbol: Cl # 13 coordinates: [ 0.619406330000000, 0.819118870000000, 0.934718620000000 ] mass: 35.453000 reduced_to: 13 - symbol: Cl # 14 coordinates: [ 0.380593670000000, 0.319118870000000, 0.565281380000000 ] mass: 35.453000 reduced_to: 14 - symbol: Cl # 15 coordinates: [ 0.380593670000000, 0.180881130000000, 0.065281380000000 ] mass: 35.453000 reduced_to: 15 - symbol: Cl # 16 coordinates: [ 0.619406330000000, 0.680881130000000, 0.434718620000000 ] mass: 35.453000 reduced_to: 16 - symbol: Cl # 17 coordinates: [ 0.252742170000000, 0.697213410000000, 0.082053070000000 ] mass: 35.453000 reduced_to: 17 - symbol: Cl # 18 coordinates: [ 0.747257830000000, 0.197213410000000, 0.417946930000000 ] mass: 35.453000 reduced_to: 18 - symbol: Cl # 19 coordinates: [ 0.747257830000000, 0.302786590000000, 0.917946930000000 ] mass: 35.453000 reduced_to: 19 - symbol: Cl # 20 coordinates: [ 0.252742170000000, 0.802786590000000, 0.582053070000000 ] mass: 35.453000 reduced_to: 20supercell: lattice: - [ 13.531331440000001, 0.000000000000000, 0.008397180000000 ] # a - [ 0.000000000000000, 14.487479080000000, 0.000000000000000 ] # b - [ -6.572808550000000, 0.000000000000000, 10.059836010000000 ] # c points: - symbol: Na # 1 coordinates: [ 0.145808655000000, 0.041180340000000, 0.760913820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 2 coordinates: [ 0.645808655000000, 0.041180340000000, 0.760913820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 3 coordinates: [ 0.145808655000000, 0.541180340000000, 0.760913820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 4 coordinates: [ 0.645808655000000, 0.541180340000000, 0.760913820000000 ] mass: 22.989769 reduced_to: 1 - symbol: Na # 5 coordinates: [ 0.354191345000000, 0.291180340000000, 0.739086180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 6 coordinates: [ 0.854191345000000, 0.291180340000000, 0.739086180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 7 coordinates: [ 0.354191345000000, 0.791180340000000, 0.739086180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 8 coordinates: [ 0.854191345000000, 0.791180340000000, 0.739086180000000 ] mass: 22.989769 reduced_to: 5 - symbol: Na # 9 coordinates: [ 0.354191345000000, 0.458819660000000, 0.239086180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 10 coordinates: [ 0.854191345000000, 0.458819660000000, 0.239086180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 11 coordinates: [ 0.354191345000000, 0.958819660000000, 0.239086180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 12 coordinates: [ 0.854191345000000, 0.958819660000000, 0.239086180000000 ] mass: 22.989769 reduced_to: 9 - symbol: Na # 13 coordinates: [ 0.145808655000000, 0.208819660000000, 0.260913820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 14 coordinates: [ 0.645808655000000, 0.208819660000000, 0.260913820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 15 coordinates: [ 0.145808655000000, 0.708819660000000, 0.260913820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 16 coordinates: [ 0.645808655000000, 0.708819660000000, 0.260913820000000 ] mass: 22.989769 reduced_to: 13 - symbol: Na # 17 coordinates: [ 0.250000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 18 coordinates: [ 0.750000000000000, 0.000000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 19 coordinates: [ 0.250000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 20 coordinates: [ 0.750000000000000, 0.500000000000000, 0.500000000000000 ] mass: 22.989769 reduced_to: 17 - symbol: Na # 21 coordinates: [ 0.250000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 22 coordinates: [ 0.750000000000000, 0.250000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 23 coordinates: [ 0.250000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Na # 24 coordinates: [ 0.750000000000000, 0.750000000000000, 0.000000000000000 ] mass: 22.989769 reduced_to: 21 - symbol: Dy # 25 coordinates: [ 0.000000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 26 coordinates: [ 0.500000000000000, 0.000000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 27 coordinates: [ 0.000000000000000, 0.500000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 28 coordinates: [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ] mass: 162.500000 reduced_to: 25 - symbol: Dy # 29 coordinates: [ 0.000000000000000, 0.250000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 30 coordinates: [ 0.500000000000000, 0.250000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 31 coordinates: [ 0.000000000000000, 0.750000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 29 - symbol: Dy # 32 coordinates: [ 0.500000000000000, 0.750000000000000, 0.500000000000000 ] mass: 162.500000 reduced_to: 29 - symbol: Cl # 33 coordinates: [ 0.047889470000000, 0.217169385000000, 0.739683680000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 34 coordinates: [ 0.547889470000000, 0.217169385000000, 0.739683680000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 35 coordinates: [ 0.047889470000000, 0.717169385000000, 0.739683680000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 36 coordinates: [ 0.547889470000000, 0.717169385000000, 0.739683680000000 ] mass: 35.453000 reduced_to: 33 - symbol: Cl # 37 coordinates: [ 0.452110530000000, 0.467169385000000, 0.760316320000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 38 coordinates: [ 0.952110530000000, 0.467169385000000, 0.760316320000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 39 coordinates: [ 0.452110530000000, 0.967169385000000, 0.760316320000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 40 coordinates: [ 0.952110530000000, 0.967169385000000, 0.760316320000000 ] mass: 35.453000 reduced_to: 37 - symbol: Cl # 41 coordinates: [ 0.047889470000000, 0.032830615000000, 0.239683680000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 42 coordinates: [ 0.547889470000000, 0.032830615000000, 0.239683680000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 43 coordinates: [ 0.047889470000000, 0.532830615000000, 0.239683680000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 44 coordinates: [ 0.547889470000000, 0.532830615000000, 0.239683680000000 ] mass: 35.453000 reduced_to: 41 - symbol: Cl # 45 coordinates: [ 0.452110530000000, 0.282830615000000, 0.260316320000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 46 coordinates: [ 0.952110530000000, 0.282830615000000, 0.260316320000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 47 coordinates: [ 0.452110530000000, 0.782830615000000, 0.260316320000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 48 coordinates: [ 0.952110530000000, 0.782830615000000, 0.260316320000000 ] mass: 35.453000 reduced_to: 45 - symbol: Cl # 49 coordinates: [ 0.309703165000000, 0.409559435000000, 0.934718620000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 50 coordinates: [ 0.809703165000000, 0.409559435000000, 0.934718620000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 51 coordinates: [ 0.309703165000000, 0.909559435000000, 0.934718620000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 52 coordinates: [ 0.809703165000000, 0.909559435000000, 0.934718620000000 ] mass: 35.453000 reduced_to: 49 - symbol: Cl # 53 coordinates: [ 0.190296835000000, 0.159559435000000, 0.565281380000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 54 coordinates: [ 0.690296835000000, 0.159559435000000, 0.565281380000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 55 coordinates: [ 0.190296835000000, 0.659559435000000, 0.565281380000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 56 coordinates: [ 0.690296835000000, 0.659559435000000, 0.565281380000000 ] mass: 35.453000 reduced_to: 53 - symbol: Cl # 57 coordinates: [ 0.190296835000000, 0.090440565000000, 0.065281380000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 58 coordinates: [ 0.690296835000000, 0.090440565000000, 0.065281380000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 59 coordinates: [ 0.190296835000000, 0.590440565000000, 0.065281380000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 60 coordinates: [ 0.690296835000000, 0.590440565000000, 0.065281380000000 ] mass: 35.453000 reduced_to: 57 - symbol: Cl # 61 coordinates: [ 0.309703165000000, 0.340440565000000, 0.434718620000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 62 coordinates: [ 0.809703165000000, 0.340440565000000, 0.434718620000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 63 coordinates: [ 0.309703165000000, 0.840440565000000, 0.434718620000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 64 coordinates: [ 0.809703165000000, 0.840440565000000, 0.434718620000000 ] mass: 35.453000 reduced_to: 61 - symbol: Cl # 65 coordinates: [ 0.126371085000000, 0.348606705000000, 0.082053070000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 66 coordinates: [ 0.626371085000000, 0.348606705000000, 0.082053070000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 67 coordinates: [ 0.126371085000000, 0.848606705000000, 0.082053070000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 68 coordinates: [ 0.626371085000000, 0.848606705000000, 0.082053070000000 ] mass: 35.453000 reduced_to: 65 - symbol: Cl # 69 coordinates: [ 0.373628915000000, 0.098606705000000, 0.417946930000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 70 coordinates: [ 0.873628915000000, 0.098606705000000, 0.417946930000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 71 coordinates: [ 0.373628915000000, 0.598606705000000, 0.417946930000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 72 coordinates: [ 0.873628915000000, 0.598606705000000, 0.417946930000000 ] mass: 35.453000 reduced_to: 69 - symbol: Cl # 73 coordinates: [ 0.373628915000000, 0.151393295000000, 0.917946930000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 74 coordinates: [ 0.873628915000000, 0.151393295000000, 0.917946930000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 75 coordinates: [ 0.373628915000000, 0.651393295000000, 0.917946930000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 76 coordinates: [ 0.873628915000000, 0.651393295000000, 0.917946930000000 ] mass: 35.453000 reduced_to: 73 - symbol: Cl # 77 coordinates: [ 0.126371085000000, 0.401393295000000, 0.582053070000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 78 coordinates: [ 0.626371085000000, 0.401393295000000, 0.582053070000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 79 coordinates: [ 0.126371085000000, 0.901393295000000, 0.582053070000000 ] mass: 35.453000 reduced_to: 77 - symbol: Cl # 80 coordinates: [ 0.626371085000000, 0.901393295000000, 0.582053070000000 ] mass: 35.453000 reduced_to: 77born_effective_charge:- # 1 (Na) - [ 1.176598180000000, -0.007755370000000, 0.054666090000000 ] - [ -0.052279820000000, 1.204514990000000, -0.018308970000000 ] - [ -0.016383310000000, -0.097479880000000, 1.160882330000000 ]- # 2 (Na) - [ 1.176598180000000, 0.007755370000000, 0.054666090000000 ] - [ 0.052279820000000, 1.204514990000000, 0.018308970000000 ] - [ -0.016383310000000, 0.097479880000000, 1.160882330000000 ]- # 3 (Na) - [ 1.176598180000000, -0.007755370000000, 0.054666090000000 ] - [ -0.052279820000000, 1.204514990000000, -0.018308970000000 ] - [ -0.016383310000000, -0.097479880000000, 1.160882330000000 ]- # 4 (Na) - [ 1.176598180000000, 0.007755370000000, 0.054666090000000 ] - [ 0.052279820000000, 1.204514990000000, 0.018308970000000 ] - [ -0.016383310000000, 0.097479880000000, 1.160882330000000 ]- # 5 (Na) - [ 1.167776100000000, -0.087930010000000, -0.111652540000000 ] - [ 0.080917370000000, 1.241762270000000, -0.025902290000000 ] - [ 0.102552690000000, -0.076207080000000, 1.186991060000000 ]- # 6 (Na) - [ 1.167776100000000, 0.087930010000000, -0.111652540000000 ] - [ -0.080917370000000, 1.241762270000000, 0.025902290000000 ] - [ 0.102552690000000, 0.076207080000000, 1.186991060000000 ]- # 7 (Dy) - [ 3.520733690000000, -0.103215920000000, 0.127000820000000 ] - [ 0.001535170000000, 3.437442540000000, 0.071934120000000 ] - [ 0.053894890000000, -0.053949190000000, 3.456195980000000 ]- # 8 (Dy) - [ 3.520733690000000, 0.103215920000000, 0.127000820000000 ] - [ -0.001535170000000, 3.437442540000000, -0.071934120000000 ] - [ 0.053894890000000, 0.053949190000000, 3.456195980000001 ]- # 9 (Cl) - [ -0.980568650000000, 0.025257450000000, 0.268388880000000 ] - [ 0.056436490000000, -0.828413610000000, 0.196510860000000 ] - [ 0.273422580000000, 0.166726320000000, -1.670702450000000 ]- # 10 (Cl) - [ -0.980568650000000, -0.025257450000000, 0.268388880000000 ] - [ -0.056436490000000, -0.828413610000000, -0.196510860000000 ] - [ 0.273422580000000, -0.166726320000000, -1.670702450000001 ]- # 11 (Cl) - [ -0.980568650000000, -0.025257450000000, 0.268388880000000 ] - [ -0.056436490000000, -0.828413610000000, -0.196510860000000 ] - [ 0.273422580000000, -0.166726320000000, -1.670702450000001 ]- # 12 (Cl) - [ -0.980568650000000, 0.025257450000000, 0.268388880000000 ] - [ 0.056436490000000, -0.828413610000000, 0.196510860000000 ] - [ 0.273422580000000, 0.166726320000000, -1.670702450000001 ]- # 13 (Cl) - [ -1.472320930000000, -0.405528410000000, -0.158625730000000 ] - [ -0.426164190000000, -1.137072580000000, -0.122131000000000 ] - [ -0.158580670000000, -0.075496100000000, -0.889004270000000 ]- # 14 (Cl) - [ -1.472320930000000, 0.405528410000000, -0.158625730000000 ] - [ 0.426164190000000, -1.137072580000000, 0.122131000000000 ] - [ -0.158580670000000, 0.075496100000000, -0.889004270000000 ]- # 15 (Cl) - [ -1.472320930000000, -0.405528410000000, -0.158625730000000 ] - [ -0.426164190000000, -1.137072580000000, -0.122131000000000 ] - [ -0.158580670000000, -0.075496100000000, -0.889004270000000 ]- # 16 (Cl) - [ -1.472320930000000, 0.405528410000000, -0.158625730000000 ] - [ 0.426164190000000, -1.137072580000000, 0.122131000000000 ] - [ -0.158580670000000, 0.075496100000000, -0.889004270000000 ]- # 17 (Cl) - [ -1.067963490000000, 0.394189270000000, -0.172103380000000 ] - [ 0.393838350000000, -1.578631200000000, 0.312434340000000 ] - [ -0.176682380000000, 0.318322420000000, -0.922769140000000 ]- # 18 (Cl) - [ -1.067963490000000, -0.394189270000000, -0.172103380000000 ] - [ -0.393838350000000, -1.578631200000000, -0.312434340000000 ] - [ -0.176682380000000, -0.318322420000000, -0.922769140000000 ]- # 19 (Cl) - [ -1.067963490000000, 0.394189270000000, -0.172103380000000 ] - [ 0.393838350000000, -1.578631200000000, 0.312434340000000 ] - [ -0.176682380000000, 0.318322420000000, -0.922769140000000 ]- # 20 (Cl) - [ -1.067963490000000, -0.394189270000000, -0.172103380000000 ] - [ -0.393838350000000, -1.578631200000000, -0.312434340000000 ] - [ -0.176682380000000, -0.318322420000000, -0.922769140000000 ]dielectric_constant: - [ 2.835547060000000, 0.000000000000000, 0.018087680000000 ] - [ 0.000000000000000, 2.825391960000000, 0.000000000000000 ] - [ 0.018087630000000, 0.000000000000000, 2.851996930000000 ]displacements:- atom: 1 displacement: [ 0.0099999980744458, 0.0000000000000000, 0.0000062057295842 ] forces: - [ -0.0129885000000000, 0.0036332900000000, -0.0015944000000000 ] - [ 0.0007763400000000, -0.0001715600000000, 0.0004815700000000 ] - [ -0.0003037000000000, -0.0001967900000000, 0.0004071000000000 ] - [ 0.0000272200000000, -0.0001872500000000, 0.0004462000000000 ] - [ 0.0004123700000000, 0.0006881600000000, -0.0006481500000000 ] - [ 0.0005440900000000, -0.0006055900000000, -0.0003302000000000 ] - [ 0.0004108100000000, -0.0008433000000000, -0.0005959800000000 ] - [ 0.0005417800000000, 0.0009788800000000, -0.0002186900000000 ] - [ 0.0000270200000000, 0.0001915700000000, -0.0004772000000000 ] - [ 0.0001814100000000, 0.0001590100000000, -0.0003819800000000 ] - [ -0.0004035300000000, 0.0003980000000000, -0.0004749400000000 ] - [ 0.0002153500000000, 0.0003285000000000, -0.0003565300000000 ] - [ 0.0001309300000000, 0.0000181500000000, -0.0001966400000000 ] - [ 0.0001425900000000, 0.0002409000000000, 0.0010056600000000 ] - [ -0.0000428400000000, 0.0002725900000000, 0.0002206500000000 ] - [ -0.0000841900000000, 0.0001569100000000, 0.0006308900000000 ] - [ 0.0008182300000000, -0.0003347500000000, -0.0013066400000000 ] - [ 0.0007918500000000, 0.0000200800000000, 0.0013926800000000 ] - [ -0.0000107500000000, -0.0000051700000000, -0.0000762300000000 ] - [ 0.0000190600000000, -0.0000447200000000, 0.0001042000000000 ] - [ -0.0012559300000000, -0.0000820200000000, -0.0001773400000000 ] - [ 0.0004186900000000, -0.0000309800000000, -0.0000382400000000 ] - [ -0.0006338400000000, -0.0002898900000000, 0.0000689400000000 ] - [ 0.0003012700000000, 0.0001008300000000, -0.0001013600000000 ] - [ 0.0030541800000000, -0.0000936700000000, -0.0049076700000000 ] - [ 0.0034816500000000, -0.0015967100000000, 0.0036305600000000 ] - [ 0.0000866600000000, -0.0001315000000000, -0.0002078400000000 ] - [ 0.0000503000000000, 0.0000744600000000, 0.0001249500000000 ] - [ -0.0036923900000000, -0.0000768600000000, 0.0013015000000000 ] - [ 0.0007285800000000, -0.0002378600000000, 0.0000051300000000 ] - [ -0.0014358200000000, -0.0009867800000000, -0.0002533700000000 ] - [ 0.0004189700000000, 0.0002503700000000, 0.0002366800000000 ] - [ 0.0023658300000000, -0.0020838000000000, -0.0006546400000000 ] - [ -0.0004400100000000, -0.0001049400000000, 0.0004197000000000 ] - [ 0.0004893000000000, -0.0002422300000000, -0.0000044500000000 ] - [ -0.0001914400000000, -0.0000010800000000, 0.0002952700000000 ] - [ -0.0000590900000000, -0.0001188900000000, -0.0002131500000000 ] - [ -0.0000440800000000, 0.0000936300000000, -0.0001798300000000 ] - [ -0.0011671700000000, 0.0002590300000000, -0.0003576600000000 ] - [ 0.0041572200000000, 0.0017307500000000, 0.0014382900000000 ] - [ -0.0004470600000000, 0.0002039400000000, 0.0014450700000000 ] - [ 0.0000585300000000, 0.0000310400000000, -0.0007332700000000 ] - [ -0.0000386700000000, 0.0000899900000000, 0.0003593800000000 ] - [ 0.0000331700000000, 0.0000532800000000, 0.0001281700000000 ] - [ 0.0000932100000000, 0.0000445200000000, -0.0003923800000000 ] - [ 0.0002177800000000, 0.0000792000000000, -0.0002510800000000 ] - [ 0.0000808000000000, 0.0001270200000000, -0.0005270500000000 ] - [ -0.0000325300000000, 0.0000954500000000, 0.0000612800000000 ] - [ -0.0026899600000000, 0.0001570500000000, 0.0003298300000000 ] - [ -0.0029965100000000, 0.0003466500000000, 0.0003506600000000 ] - [ -0.0012533800000000, -0.0009770300000000, 0.0015883700000000 ] - [ -0.0039701800000000, -0.0000555000000000, 0.0006373700000000 ] - [ 0.0043753500000000, -0.0011710700000000, 0.0007173500000000 ] - [ 0.0023136900000000, 0.0006278200000000, -0.0005991900000000 ] - [ 0.0029175000000000, 0.0004868600000000, -0.0002720400000000 ] - [ 0.0027585000000000, 0.0002511600000000, -0.0004199400000000 ] - [ 0.0031751000000000, 0.0000312800000000, 0.0009586100000000 ] - [ 0.0020026100000000, -0.0005111100000000, -0.0007540800000000 ] - [ 0.0029880400000000, -0.0002958700000000, -0.0002991500000000 ] - [ 0.0027819900000000, -0.0003134700000000, -0.0003392000000000 ] - [ -0.0030901100000000, -0.0003404900000000, 0.0004115700000000 ] - [ -0.0027313500000000, -0.0002179700000000, 0.0001540000000000 ] - [ -0.0030538200000000, -0.0002103900000000, 0.0005183700000000 ] - [ -0.0024693000000000, -0.0007055800000000, 0.0000088600000000 ] - [ -0.0004345200000000, 0.0008080700000000, 0.0013098500000000 ] - [ -0.0005454700000000, 0.0004044400000000, 0.0010986500000000 ] - [ -0.0000705100000000, -0.0001152700000000, 0.0018461900000000 ] - [ -0.0009511000000000, 0.0011501700000000, 0.0008080400000000 ] - [ 0.0002607400000000, 0.0005990600000000, -0.0008926700000000 ] - [ 0.0007417800000000, 0.0010772000000000, -0.0020132800000000 ] - [ 0.0003765800000000, 0.0005395500000000, -0.0011993100000000 ] - [ 0.0006050800000000, 0.0008138300000000, -0.0011363900000000 ] - [ 0.0008469800000000, -0.0004172500000000, -0.0017037100000000 ] - [ -0.0002754300000000, -0.0000389400000000, -0.0010396200000000 ] - [ 0.0004094300000000, -0.0003564100000000, -0.0012338600000000 ] - [ 0.0003506900000000, -0.0007018000000000, -0.0011540500000000 ] - [ -0.0000046500000000, -0.0005475500000000, 0.0011759100000000 ] - [ -0.0005503000000000, -0.0005743200000000, 0.0011591900000000 ] - [ 0.0013972400000000, -0.0006939400000000, 0.0005446200000000 ] - [ -0.0010183100000000, -0.0009023500000000, 0.0008921100000000 ]- atom: 1 displacement: [ -0.0099999980744458, 0.0000000000000000, -0.0000062057295842 ] forces: - [ 0.0130583700000000, -0.0038468700000000, 0.0023614500000000 ] - [ -0.0009936600000000, -0.0001899900000000, 0.0003788100000000 ] - [ 0.0000838700000000, -0.0001661300000000, 0.0004526000000000 ] - [ -0.0002464200000000, -0.0001756200000000, 0.0004142800000000 ] - [ -0.0001933300000000, -0.0010459100000000, -0.0002130600000000 ] - [ -0.0003218500000000, 0.0002470200000000, -0.0005308900000000 ] - [ -0.0001951400000000, 0.0004800000000000, -0.0002652600000000 ] - [ -0.0003241500000000, -0.0013424200000000, -0.0006425700000000 ] - [ 0.0001919200000000, 0.0001700800000000, -0.0003830600000000 ] - [ 0.0000374700000000, 0.0002027000000000, -0.0004771000000000 ] - [ 0.0006230800000000, -0.0000368900000000, -0.0003863500000000 ] - [ 0.0000037300000000, 0.0000327300000000, -0.0005007500000000 ] - [ -0.0003506100000000, 0.0003412200000000, 0.0010575900000000 ] - [ -0.0003616800000000, 0.0001187400000000, -0.0001433100000000 ] - [ -0.0001778700000000, 0.0000860900000000, 0.0006414500000000 ] - [ -0.0001358800000000, 0.0002022600000000, 0.0002307000000000 ] - [ -0.0008170000000000, 0.0003306900000000, 0.0012976300000000 ] - [ -0.0007955100000000, -0.0000213100000000, -0.0013991200000000 ] - [ 0.0000097800000000, 0.0000051100000000, 0.0000769500000000 ] - [ -0.0000187300000000, 0.0000440000000000, -0.0001040000000000 ] - [ 0.0012547800000000, 0.0000773200000000, 0.0001726500000000 ] - [ -0.0004193900000000, 0.0000315800000000, 0.0000392300000000 ] - [ 0.0006359600000000, 0.0002909300000000, -0.0000697200000000 ] - [ -0.0003017400000000, -0.0001020100000000, 0.0001027000000000 ] - [ -0.0030665800000000, 0.0000924500000000, 0.0049328100000000 ] - [ -0.0034784800000000, 0.0015829500000000, -0.0035995800000000 ] - [ -0.0000865700000000, 0.0001302800000000, 0.0002075100000000 ] - [ -0.0000521800000000, -0.0000744100000000, -0.0001240900000000 ] - [ 0.0036862900000000, 0.0000689500000000, -0.0012876600000000 ] - [ -0.0007293500000000, 0.0002405300000000, -0.0000069500000000 ] - [ 0.0014449600000000, 0.0009963000000000, 0.0002582900000000 ] - [ -0.0004201700000000, -0.0002532900000000, -0.0002384700000000 ] - [ -0.0023567300000000, 0.0020211100000000, 0.0010943600000000 ] - [ 0.0004628800000000, -0.0000166600000000, 0.0000286300000000 ] - [ -0.0004719800000000, 0.0001205100000000, 0.0004532900000000 ] - [ 0.0002146900000000, -0.0001201600000000, 0.0001517300000000 ] - [ 0.0000380700000000, -0.0000024200000000, -0.0002360300000000 ] - [ 0.0000198700000000, -0.0002135500000000, -0.0002654100000000 ] - [ 0.0011365900000000, -0.0003765300000000, -0.0000954400000000 ] - [ -0.0044854800000000, -0.0019914300000000, -0.0018863600000000 ] - [ 0.0004702300000000, -0.0000843600000000, -0.0010021100000000 ] - [ -0.0000363300000000, 0.0000893700000000, 0.0011822700000000 ] - [ 0.0000613900000000, 0.0000295800000000, 0.0000862100000000 ] - [ -0.0000126400000000, 0.0000660900000000, 0.0003208100000000 ] - [ -0.0001165100000000, 0.0000763600000000, -0.0000524800000000 ] - [ -0.0002389600000000, 0.0000411700000000, -0.0001963500000000 ] - [ -0.0001040800000000, -0.0000069200000000, 0.0000827100000000 ] - [ 0.0000103800000000, 0.0000246300000000, -0.0005115400000000 ] - [ -0.0030338300000000, 0.0004657000000000, 0.0003320200000000 ] - [ -0.0027258700000000, 0.0002761200000000, 0.0003099000000000 ] - [ -0.0044610100000000, 0.0015753200000000, -0.0008967700000000 ] - [ -0.0017522300000000, 0.0006779900000000, 0.0000220600000000 ] - [ 0.0013715800000000, 0.0018023900000000, -0.0013907600000000 ] - [ 0.0034117200000000, -0.0000068000000000, -0.0000597900000000 ] - [ 0.0028069600000000, 0.0001329600000000, -0.0003887600000000 ] - [ 0.0029648700000000, 0.0003718300000000, -0.0002397800000000 ] - [ 0.0025353100000000, -0.0006579900000000, -0.0016211800000000 ] - [ 0.0037236700000000, -0.0001121900000000, 0.0000943100000000 ] - [ 0.0027340300000000, -0.0003278400000000, -0.0003608400000000 ] - [ 0.0029429800000000, -0.0003097400000000, -0.0003211100000000 ] - [ -0.0026321500000000, -0.0002835100000000, 0.0002487200000000 ] - [ -0.0029935300000000, -0.0004054900000000, 0.0005069500000000 ] - [ -0.0026687000000000, -0.0004134800000000, 0.0001419400000000 ] - [ -0.0032584100000000, 0.0000841400000000, 0.0006543700000000 ] - [ -0.0004229600000000, 0.0003701400000000, 0.0010888700000000 ] - [ -0.0003110400000000, 0.0007740700000000, 0.0013006700000000 ] - [ -0.0007889000000000, 0.0012961500000000, 0.0005488600000000 ] - [ 0.0000959800000000, 0.0000282700000000, 0.0015908900000000 ] - [ 0.0005965600000000, 0.0005784800000000, -0.0015061300000000 ] - [ 0.0001091700000000, 0.0001000900000000, -0.0003830700000000 ] - [ 0.0004815200000000, 0.0006393700000000, -0.0011982200000000 ] - [ 0.0002500500000000, 0.0003629800000000, -0.0012612800000000 ] - [ 0.0000590400000000, -0.0007299400000000, -0.0006571400000000 ] - [ 0.0011354600000000, -0.0011423000000000, -0.0013603500000000 ] - [ 0.0004465100000000, -0.0008236500000000, -0.0011633900000000 ] - [ 0.0005063900000000, -0.0004773800000000, -0.0012444700000000 ] - [ -0.0008528900000000, -0.0006316900000000, 0.0012222500000000 ] - [ -0.0003065900000000, -0.0006058200000000, 0.0012389800000000 ] - [ -0.0022621500000000, -0.0005064000000000, 0.0018378800000000 ] - [ 0.0001631800000000, -0.0002756600000000, 0.0015073200000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0036480600000000, -0.0177944400000000, 0.0020066100000000 ] - [ -0.0000995300000000, -0.0006226500000000, 0.0004562700000000 ] - [ -0.0001247900000000, 0.0005808600000000, 0.0004144600000000 ] - [ -0.0001146400000000, 0.0001121200000000, 0.0004087400000000 ] - [ 0.0007721200000000, 0.0005014300000000, -0.0003515300000000 ] - [ -0.0010528200000000, 0.0001857200000000, -0.0003336700000000 ] - [ -0.0007564000000000, 0.0005003400000000, -0.0005003700000000 ] - [ 0.0005345300000000, 0.0001871400000000, -0.0004550600000000 ] - [ 0.0001197700000000, 0.0004980100000000, -0.0003731600000000 ] - [ 0.0000869300000000, 0.0006411200000000, -0.0004853100000000 ] - [ 0.0003262900000000, -0.0003876700000000, -0.0007927600000000 ] - [ 0.0002567100000000, -0.0004374200000000, -0.0002490200000000 ] - [ 0.0000533500000000, 0.0000469600000000, 0.0001318700000000 ] - [ -0.0001697300000000, 0.0000091500000000, 0.0004318900000000 ] - [ -0.0002021000000000, 0.0005031600000000, 0.0005090900000000 ] - [ -0.0000863300000000, 0.0004780800000000, 0.0005023900000000 ] - [ -0.0004862900000000, -0.0013413900000000, 0.0002488700000000 ] - [ 0.0000731100000000, -0.0006800500000000, 0.0004053800000000 ] - [ 0.0000947900000000, 0.0005211100000000, -0.0000171700000000 ] - [ -0.0000295100000000, 0.0004793100000000, -0.0000531400000000 ] - [ -0.0000061700000000, 0.0011003500000000, 0.0017730500000000 ] - [ 0.0000118200000000, -0.0000916200000000, -0.0000991300000000 ] - [ 0.0002326900000000, 0.0009188000000000, -0.0004648600000000 ] - [ 0.0000030800000000, 0.0001810900000000, 0.0001229800000000 ] - [ 0.0003450000000000, -0.0022509600000000, -0.0020014400000000 ] - [ -0.0020351200000000, -0.0052214300000000, -0.0007066100000000 ] - [ -0.0001760500000000, 0.0011278000000000, 0.0002654700000000 ] - [ 0.0001660200000000, 0.0013647100000000, 0.0000558800000000 ] - [ 0.0000632100000000, 0.0025922900000000, -0.0055362000000000 ] - [ 0.0001098400000000, -0.0001161800000000, 0.0000746400000000 ] - [ 0.0013572500000000, 0.0034283000000000, 0.0016132200000000 ] - [ -0.0000670100000000, 0.0005128500000000, -0.0002546900000000 ] - [ -0.0023588400000000, 0.0049984800000000, 0.0013004200000000 ] - [ -0.0001728300000000, 0.0000287300000000, 0.0001844200000000 ] - [ -0.0001838100000000, -0.0007773300000000, 0.0002608000000000 ] - [ 0.0000852600000000, -0.0002074600000000, 0.0002979100000000 ] - [ -0.0000960700000000, -0.0003444100000000, -0.0002723900000000 ] - [ 0.0000958900000000, -0.0006352300000000, -0.0004240300000000 ] - [ 0.0005134700000000, 0.0005793700000000, -0.0000986600000000 ] - [ 0.0015410900000000, 0.0017287200000000, 0.0006921000000000 ] - [ 0.0000500500000000, 0.0005780700000000, 0.0005299500000000 ] - [ 0.0001614000000000, 0.0006874500000000, 0.0004423500000000 ] - [ 0.0000201700000000, -0.0002403100000000, 0.0000971600000000 ] - [ -0.0000083300000000, -0.0002072400000000, 0.0001438700000000 ] - [ 0.0000076500000000, 0.0000464100000000, -0.0003738200000000 ] - [ -0.0001902000000000, -0.0001611000000000, 0.0007395900000000 ] - [ -0.0000367200000000, -0.0001173200000000, 0.0001143500000000 ] - [ 0.0000222000000000, -0.0001653400000000, -0.0008564000000000 ] - [ -0.0032321600000000, -0.0003326700000000, 0.0001275100000000 ] - [ -0.0028780100000000, 0.0001058400000000, 0.0003211200000000 ] - [ -0.0029078100000000, 0.0052244300000000, -0.0020624400000000 ] - [ -0.0029515600000000, 0.0004966600000000, 0.0004988400000000 ] - [ 0.0020569400000000, 0.0005917900000000, 0.0006255600000000 ] - [ 0.0029902300000000, 0.0005951300000000, -0.0002975000000000 ] - [ 0.0032025000000000, -0.0005012200000000, -0.0003563400000000 ] - [ 0.0028830900000000, 0.0000711600000000, -0.0002887100000000 ] - [ 0.0036538500000000, 0.0010224100000000, -0.0006206400000000 ] - [ 0.0031468600000000, 0.0003673600000000, -0.0001466500000000 ] - [ 0.0026713800000000, -0.0007282300000000, -0.0003457100000000 ] - [ 0.0027021800000000, -0.0006492800000000, -0.0004005200000000 ] - [ -0.0030535800000000, -0.0004565400000000, 0.0003458300000000 ] - [ -0.0023008300000000, -0.0008883300000000, 0.0009006600000000 ] - [ -0.0025229500000000, -0.0003989200000000, 0.0003063500000000 ] - [ -0.0032710500000000, -0.0003518200000000, -0.0000091000000000 ] - [ -0.0002235400000000, 0.0001388400000000, 0.0010981500000000 ] - [ -0.0003796200000000, 0.0002137700000000, 0.0013165300000000 ] - [ -0.0007671100000000, 0.0008210000000000, 0.0014455000000000 ] - [ -0.0002620300000000, 0.0009393800000000, 0.0011926200000000 ] - [ 0.0003364800000000, 0.0009133300000000, -0.0011696000000000 ] - [ 0.0010181100000000, 0.0017452700000000, -0.0003179200000000 ] - [ 0.0003743100000000, 0.0002473200000000, -0.0012607800000000 ] - [ 0.0000604500000000, -0.0003660800000000, -0.0015167400000000 ] - [ -0.0005566300000000, 0.0021756600000000, -0.0018216400000000 ] - [ 0.0004138900000000, 0.0001402000000000, -0.0013223600000000 ] - [ 0.0006946200000000, -0.0014013700000000, -0.0009880200000000 ] - [ 0.0005329500000000, -0.0010397800000000, -0.0011165000000000 ] - [ -0.0008289500000000, -0.0015790200000000, 0.0012807000000000 ] - [ -0.0003956700000000, -0.0007726700000000, 0.0011694200000000 ] - [ -0.0019353800000000, 0.0008997400000000, 0.0027437800000000 ] - [ -0.0005693800000000, -0.0005618000000000, 0.0011442900000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0038632600000000, 0.0173433100000000, -0.0011391400000000 ] - [ -0.0001171100000000, 0.0002586500000000, 0.0003994500000000 ] - [ -0.0000917300000000, -0.0009469300000000, 0.0004413200000000 ] - [ -0.0001025800000000, -0.0004751100000000, 0.0004466700000000 ] - [ -0.0005508800000000, -0.0008614200000000, -0.0005038100000000 ] - [ 0.0012678900000000, -0.0005453400000000, -0.0005218100000000 ] - [ 0.0009772000000000, -0.0008626000000000, -0.0003549200000000 ] - [ -0.0003187100000000, -0.0005445500000000, -0.0003996100000000 ] - [ 0.0000980700000000, -0.0001363200000000, -0.0004821500000000 ] - [ 0.0001307500000000, -0.0002793400000000, -0.0003707400000000 ] - [ -0.0001089400000000, 0.0007507800000000, -0.0000636600000000 ] - [ -0.0000390000000000, 0.0008001800000000, -0.0006072400000000 ] - [ -0.0002692000000000, 0.0003114400000000, 0.0007224600000000 ] - [ -0.0000470800000000, 0.0003493600000000, 0.0004234000000000 ] - [ -0.0000148600000000, -0.0001434500000000, 0.0003463800000000 ] - [ -0.0001310500000000, -0.0001182200000000, 0.0003527600000000 ] - [ 0.0004857300000000, 0.0013421200000000, -0.0002468400000000 ] - [ -0.0000710200000000, 0.0006795800000000, -0.0004030100000000 ] - [ -0.0000938100000000, -0.0005218400000000, 0.0000170300000000 ] - [ 0.0000294600000000, -0.0004798900000000, 0.0000529900000000 ] - [ 0.0000062700000000, -0.0010940300000000, -0.0017588600000000 ] - [ -0.0000115700000000, 0.0000903600000000, 0.0000988200000000 ] - [ -0.0002309100000000, -0.0009209400000000, 0.0004683500000000 ] - [ -0.0000026300000000, -0.0001808700000000, -0.0001233500000000 ] - [ -0.0003359200000000, 0.0022519700000000, 0.0019915300000000 ] - [ 0.0020300100000000, 0.0052237500000000, 0.0007010400000000 ] - [ 0.0001759700000000, -0.0011285800000000, -0.0002653200000000 ] - [ -0.0001639800000000, -0.0013655300000000, -0.0000558300000000 ] - [ -0.0000629100000000, -0.0025819300000000, 0.0055063300000000 ] - [ -0.0001100100000000, 0.0001130700000000, -0.0000749500000000 ] - [ -0.0013545500000000, -0.0034328500000000, -0.0016222100000000 ] - [ 0.0000678800000000, -0.0005115800000000, 0.0002548300000000 ] - [ 0.0022356200000000, -0.0048246500000000, -0.0009023500000000 ] - [ 0.0002034700000000, -0.0001501400000000, 0.0002417100000000 ] - [ 0.0002152700000000, 0.0006588300000000, 0.0001675600000000 ] - [ -0.0000548900000000, 0.0000843000000000, 0.0001286900000000 ] - [ 0.0000652900000000, 0.0002229400000000, -0.0001524500000000 ] - [ -0.0001255700000000, 0.0005141400000000, -0.0000019200000000 ] - [ -0.0005432800000000, -0.0007025300000000, -0.0003264100000000 ] - [ -0.0016154800000000, -0.0018523500000000, -0.0011155400000000 ] - [ -0.0000211200000000, -0.0004577800000000, -0.0001013400000000 ] - [ -0.0001299300000000, -0.0005679300000000, -0.0000175300000000 ] - [ 0.0000104400000000, 0.0003602600000000, 0.0003286700000000 ] - [ 0.0000391800000000, 0.0003272700000000, 0.0002814700000000 ] - [ -0.0000371100000000, 0.0000754600000000, -0.0000527700000000 ] - [ 0.0001586700000000, 0.0002822300000000, -0.0011631100000000 ] - [ 0.0000071800000000, 0.0002374600000000, -0.0005405000000000 ] - [ -0.0000535800000000, 0.0002859500000000, 0.0004318100000000 ] - [ -0.0024667000000000, 0.0009691800000000, 0.0005330700000000 ] - [ -0.0028204500000000, 0.0005319800000000, 0.0003401700000000 ] - [ -0.0027079700000000, -0.0047033200000000, 0.0028577800000000 ] - [ -0.0027484800000000, 0.0001401400000000, 0.0001635600000000 ] - [ 0.0036428300000000, 0.0000639900000000, -0.0012938500000000 ] - [ 0.0027088500000000, 0.0000439100000000, -0.0003641400000000 ] - [ 0.0024952200000000, 0.0011386100000000, -0.0003040500000000 ] - [ 0.0028162700000000, 0.0005662000000000, -0.0003730700000000 ] - [ 0.0020419800000000, -0.0016570100000000, -0.0000378000000000 ] - [ 0.0025502700000000, -0.0010066600000000, -0.0005149700000000 ] - [ 0.0030279800000000, 0.0000891400000000, -0.0003164300000000 ] - [ 0.0029958500000000, 0.0000102100000000, -0.0002611700000000 ] - [ -0.0026446900000000, -0.0001820200000000, 0.0003156800000000 ] - [ -0.0033965500000000, 0.0002485500000000, -0.0002383500000000 ] - [ -0.0031751700000000, -0.0002411300000000, 0.0003552900000000 ] - [ -0.0024261000000000, -0.0002880500000000, 0.0006710100000000 ] - [ -0.0006429200000000, 0.0010548200000000, 0.0012948600000000 ] - [ -0.0004877900000000, 0.0009804000000000, 0.0010775100000000 ] - [ -0.0000980100000000, 0.0003697800000000, 0.0009482400000000 ] - [ -0.0006046500000000, 0.0002525200000000, 0.0012021000000000 ] - [ 0.0005323500000000, 0.0002816200000000, -0.0012230100000000 ] - [ -0.0001501700000000, -0.0005458500000000, -0.0020762800000000 ] - [ 0.0004936600000000, 0.0009453900000000, -0.0011332800000000 ] - [ 0.0008074500000000, 0.0015593300000000, -0.0008768500000000 ] - [ 0.0014502500000000, -0.0033425600000000, -0.0005506500000000 ] - [ 0.0004533500000000, -0.0013326600000000, -0.0010728500000000 ] - [ 0.0001728700000000, 0.0002064300000000, -0.0014060600000000 ] - [ 0.0003347300000000, -0.0001551800000000, -0.0012779200000000 ] - [ -0.0000391100000000, 0.0003837100000000, 0.0011147100000000 ] - [ -0.0004708000000000, -0.0004209600000000, 0.0012246600000000 ] - [ 0.0011224100000000, -0.0022029000000000, -0.0004621500000000 ] - [ -0.0002984000000000, -0.0006343000000000, 0.0012483600000000 ]- atom: 1 displacement: [ -0.0054697088384472, 0.0000000000000000, 0.0083715163036700 ] forces: - [ 0.0053755300000000, -0.0008396500000000, -0.0057317000000000 ] - [ -0.0005533500000000, -0.0001621600000000, 0.0003422700000000 ] - [ -0.0000257600000000, -0.0001845400000000, 0.0002201900000000 ] - [ -0.0001745100000000, -0.0001928600000000, 0.0004165800000000 ] - [ -0.0001909000000000, -0.0005920500000000, -0.0011080100000000 ] - [ 0.0000553700000000, 0.0000767200000000, -0.0005887300000000 ] - [ -0.0002347800000000, 0.0001185000000000, -0.0011379700000000 ] - [ -0.0000395500000000, -0.0008923200000000, -0.0006498900000000 ] - [ 0.0001184000000000, 0.0002211200000000, -0.0003443000000000 ] - [ 0.0001118600000000, 0.0001450300000000, -0.0002894400000000 ] - [ 0.0003582700000000, -0.0002464000000000, 0.0003910400000000 ] - [ 0.0001127600000000, 0.0002492000000000, 0.0002425200000000 ] - [ -0.0007715400000000, 0.0005177200000000, 0.0013953500000000 ] - [ 0.0002293300000000, 0.0001430300000000, 0.0006191200000000 ] - [ -0.0003262800000000, 0.0000603600000000, 0.0007347400000000 ] - [ 0.0000395100000000, 0.0001298300000000, 0.0005537400000000 ] - [ -0.0016281600000000, 0.0003328700000000, 0.0011760200000000 ] - [ 0.0003205000000000, 0.0001719300000000, -0.0007046500000000 ] - [ -0.0001621000000000, 0.0000085800000000, 0.0000719800000000 ] - [ 0.0001396300000000, -0.0000214400000000, -0.0000746800000000 ] - [ 0.0004514000000000, 0.0014571800000000, 0.0002698600000000 ] - [ -0.0001542800000000, 0.0001349300000000, 0.0001566800000000 ] - [ 0.0000499700000000, -0.0005290900000000, -0.0000067200000000 ] - [ -0.0000559200000000, -0.0001574800000000, 0.0001459100000000 ] - [ -0.0044935700000000, -0.0010233800000000, 0.0022560100000000 ] - [ 0.0019665800000000, 0.0005658100000000, -0.0006338000000000 ] - [ -0.0001998100000000, 0.0001395000000000, 0.0000405100000000 ] - [ 0.0001697100000000, -0.0000500900000000, -0.0000337700000000 ] - [ 0.0030176700000000, -0.0033400100000000, 0.0000928900000000 ] - [ -0.0004851100000000, 0.0003351100000000, 0.0002230700000000 ] - [ 0.0020064400000000, 0.0028033400000000, 0.0008287400000000 ] - [ -0.0004410800000000, -0.0002597000000000, 0.0000760700000000 ] - [ -0.0014321400000000, 0.0009310500000000, 0.0021047100000000 ] - [ 0.0002509000000000, -0.0000939800000000, 0.0002567600000000 ] - [ -0.0004154000000000, -0.0000816900000000, 0.0008719500000000 ] - [ 0.0001285000000000, -0.0000469200000000, 0.0002187700000000 ] - [ 0.0000232000000000, -0.0000211300000000, -0.0001289600000000 ] - [ -0.0000437300000000, -0.0001066800000000, -0.0001333300000000 ] - [ 0.0003983900000000, -0.0001569600000000, 0.0005987300000000 ] - [ -0.0023047000000000, -0.0009061600000000, 0.0001045200000000 ] - [ 0.0008083100000000, 0.0000388600000000, -0.0011358100000000 ] - [ -0.0003614600000000, -0.0000493900000000, 0.0000712600000000 ] - [ 0.0001149900000000, 0.0000417500000000, 0.0000330200000000 ] - [ -0.0000568500000000, 0.0000629900000000, 0.0002098200000000 ] - [ -0.0000463000000000, -0.0000539200000000, -0.0004405400000000 ] - [ -0.0000613600000000, 0.0002388200000000, -0.0006733400000000 ] - [ -0.0000236500000000, 0.0001917500000000, -0.0004558500000000 ] - [ 0.0000422500000000, -0.0000409800000000, -0.0008988300000000 ] - [ -0.0029683900000000, 0.0002257500000000, 0.0004003700000000 ] - [ -0.0027970900000000, 0.0002759500000000, 0.0002953000000000 ] - [ -0.0032171900000000, -0.0015073900000000, 0.0021444300000000 ] - [ -0.0020355400000000, 0.0006874600000000, 0.0002455700000000 ] - [ 0.0024665700000000, 0.0022979900000000, -0.0010498000000000 ] - [ 0.0029801900000000, 0.0001379500000000, -0.0001854600000000 ] - [ 0.0030783000000000, -0.0002339500000000, -0.0003084300000000 ] - [ 0.0028461700000000, 0.0003722700000000, -0.0002978900000000 ] - [ 0.0045516200000000, -0.0003728400000000, -0.0019210400000000 ] - [ 0.0026334600000000, -0.0004443000000000, -0.0005245000000000 ] - [ 0.0028846000000000, -0.0002443700000000, -0.0003188300000000 ] - [ 0.0028385500000000, -0.0003001400000000, -0.0003825800000000 ] - [ -0.0024819400000000, -0.0002782500000000, 0.0002152100000000 ] - [ -0.0033477600000000, -0.0000025800000000, 0.0003581200000000 ] - [ -0.0024617800000000, -0.0004116800000000, 0.0001200500000000 ] - [ -0.0035292000000000, -0.0002387400000000, 0.0003083200000000 ] - [ -0.0002786600000000, 0.0002061500000000, 0.0011870300000000 ] - [ -0.0004870800000000, 0.0005910000000000, 0.0011474200000000 ] - [ -0.0002513400000000, 0.0012910100000000, 0.0007341500000000 ] - [ -0.0006861900000000, 0.0006880600000000, 0.0010917200000000 ] - [ 0.0006617800000000, 0.0004390400000000, -0.0017173500000000 ] - [ -0.0004634400000000, 0.0010438200000000, -0.0018699700000000 ] - [ 0.0005362700000000, 0.0006631600000000, -0.0012172800000000 ] - [ 0.0000842200000000, 0.0000738100000000, -0.0013986200000000 ] - [ -0.0003714500000000, -0.0007153500000000, -0.0003476700000000 ] - [ 0.0010520500000000, -0.0010626900000000, -0.0011559800000000 ] - [ 0.0003572900000000, -0.0004307600000000, -0.0011232400000000 ] - [ 0.0004711900000000, -0.0004872800000000, -0.0012250800000000 ] - [ -0.0005539200000000, -0.0001346800000000, 0.0013750100000000 ] - [ -0.0004137900000000, -0.0006440100000000, 0.0011910200000000 ] - [ -0.0026007500000000, -0.0002007600000000, 0.0032923400000000 ] - [ -0.0001039200000000, -0.0003507100000000, 0.0013851600000000 ]- atom: 1 displacement: [ 0.0054697088384472, 0.0000000000000000, -0.0083715163036700 ] forces: - [ -0.0055737200000000, 0.0006300500000000, 0.0067175500000000 ] - [ 0.0003330800000000, -0.0002001000000000, 0.0005222700000000 ] - [ -0.0001952800000000, -0.0001771600000000, 0.0006440300000000 ] - [ -0.0000476400000000, -0.0001673800000000, 0.0004489300000000 ] - [ 0.0004110900000000, 0.0002338600000000, 0.0002496000000000 ] - [ 0.0001687200000000, -0.0004365900000000, -0.0002751900000000 ] - [ 0.0004551700000000, -0.0004779300000000, 0.0002762300000000 ] - [ 0.0002603500000000, 0.0005349100000000, -0.0002139100000000 ] - [ 0.0001027900000000, 0.0001413400000000, -0.0005193400000000 ] - [ 0.0001072800000000, 0.0002170700000000, -0.0005735300000000 ] - [ -0.0001319400000000, 0.0006019300000000, -0.0012538700000000 ] - [ 0.0001049400000000, 0.0001114000000000, -0.0011077800000000 ] - [ 0.0005480200000000, -0.0001544000000000, -0.0005306600000000 ] - [ -0.0004511000000000, 0.0002164300000000, 0.0002436300000000 ] - [ 0.0001053100000000, 0.0002984900000000, 0.0001292900000000 ] - [ -0.0002614700000000, 0.0002302200000000, 0.0003105600000000 ] - [ 0.0016401000000000, -0.0003392600000000, -0.0011834400000000 ] - [ -0.0003196800000000, -0.0001720900000000, 0.0007072300000000 ] - [ 0.0001616600000000, -0.0000078300000000, -0.0000716200000000 ] - [ -0.0001398700000000, 0.0000216900000000, 0.0000751800000000 ] - [ -0.0004452600000000, -0.0014491600000000, -0.0002754600000000 ] - [ 0.0001527300000000, -0.0001346300000000, -0.0001563300000000 ] - [ -0.0000469700000000, 0.0005311800000000, 0.0000056700000000 ] - [ 0.0000546600000000, 0.0001575400000000, -0.0001453000000000 ] - [ 0.0044576300000000, 0.0010045700000000, -0.0022676700000000 ] - [ -0.0019874900000000, -0.0005606500000000, 0.0006244100000000 ] - [ 0.0001985000000000, -0.0001382100000000, -0.0000425500000000 ] - [ -0.0001717300000000, 0.0000501600000000, 0.0000347000000000 ] - [ -0.0030433800000000, 0.0033548200000000, -0.0000797400000000 ] - [ 0.0004903700000000, -0.0003295600000000, -0.0002201800000000 ] - [ -0.0020091400000000, -0.0028025300000000, -0.0008279200000000 ] - [ 0.0004430300000000, 0.0002588300000000, -0.0000755500000000 ] - [ 0.0014558500000000, -0.0010569600000000, -0.0016541000000000 ] - [ -0.0002373100000000, -0.0000260800000000, 0.0002086200000000 ] - [ 0.0004291100000000, -0.0000399800000000, -0.0004069400000000 ] - [ -0.0001142300000000, -0.0000742600000000, 0.0002469800000000 ] - [ -0.0000372100000000, -0.0000999500000000, -0.0003373000000000 ] - [ 0.0000278100000000, -0.0000125300000000, -0.0003317800000000 ] - [ -0.0004130000000000, 0.0000362800000000, -0.0010699100000000 ] - [ 0.0022107600000000, 0.0007530100000000, -0.0005725500000000 ] - [ -0.0007918500000000, 0.0000841500000000, 0.0016031500000000 ] - [ 0.0003753100000000, 0.0001704900000000, 0.0003989500000000 ] - [ -0.0001003800000000, 0.0000782900000000, 0.0004325800000000 ] - [ 0.0000707200000000, 0.0000571300000000, 0.0002558100000000 ] - [ 0.0000310400000000, 0.0001755400000000, -0.0000233300000000 ] - [ 0.0000475900000000, -0.0001190500000000, 0.0002081100000000 ] - [ 0.0000093100000000, -0.0000710600000000, -0.0000077000000000 ] - [ -0.0000573900000000, 0.0001635000000000, 0.0004312900000000 ] - [ -0.0027728700000000, 0.0003865600000000, 0.0002599200000000 ] - [ -0.0029467900000000, 0.0003349900000000, 0.0003637600000000 ] - [ -0.0025050900000000, 0.0020995200000000, -0.0014807600000000 ] - [ -0.0037074800000000, -0.0000755000000000, 0.0004152800000000 ] - [ 0.0033085700000000, -0.0016775100000000, 0.0003626300000000 ] - [ 0.0027624800000000, 0.0004731900000000, -0.0004742700000000 ] - [ 0.0026663800000000, 0.0008443900000000, -0.0003493300000000 ] - [ 0.0028961500000000, 0.0002389600000000, -0.0003617300000000 ] - [ 0.0011957500000000, -0.0002352300000000, 0.0012669500000000 ] - [ 0.0031132300000000, -0.0001649500000000, -0.0001315900000000 ] - [ 0.0028591900000000, -0.0003658400000000, -0.0003396900000000 ] - [ 0.0029037200000000, -0.0003100500000000, -0.0002772700000000 ] - [ -0.0032625300000000, -0.0003331400000000, 0.0004446200000000 ] - [ -0.0023947000000000, -0.0006095900000000, 0.0002991700000000 ] - [ -0.0032826300000000, -0.0001977700000000, 0.0005383200000000 ] - [ -0.0022144900000000, -0.0003707900000000, 0.0003506500000000 ] - [ -0.0005693300000000, 0.0009535900000000, 0.0012167200000000 ] - [ -0.0003622600000000, 0.0005733000000000, 0.0012543700000000 ] - [ -0.0005964700000000, -0.0001232900000000, 0.0016675100000000 ] - [ -0.0001610700000000, 0.0004726300000000, 0.0013112000000000 ] - [ 0.0001837700000000, 0.0007204500000000, -0.0006879100000000 ] - [ 0.0013185400000000, 0.0001182100000000, -0.0005316400000000 ] - [ 0.0003136000000000, 0.0004998400000000, -0.0011832600000000 ] - [ 0.0007629400000000, 0.0010881300000000, -0.0010034400000000 ] - [ 0.0012237100000000, -0.0004476300000000, -0.0020498300000000 ] - [ -0.0002013400000000, -0.0001005700000000, -0.0012439800000000 ] - [ 0.0004930100000000, -0.0007336300000000, -0.0012768600000000 ] - [ 0.0003768100000000, -0.0006759200000000, -0.0011769300000000 ] - [ -0.0002932200000000, -0.0010298700000000, 0.0010260900000000 ] - [ -0.0004365500000000, -0.0005202000000000, 0.0012091500000000 ] - [ 0.0017970500000000, -0.0010857100000000, -0.0009842300000000 ] - [ -0.0007449500000000, -0.0008121400000000, 0.0010152600000000 ]- atom: 17 displacement: [ 0.0099999980744458, 0.0000000000000000, 0.0000062057295842 ] forces: - [ 0.0007032500000000, -0.0006648600000000, -0.0009805500000000 ] - [ 0.0006839300000000, -0.0001083200000000, 0.0013374000000000 ] - [ -0.0001217900000000, -0.0000863500000000, 0.0002317400000000 ] - [ -0.0000928600000000, -0.0002100300000000, 0.0006125300000000 ] - [ -0.0005262600000000, -0.0004119200000000, -0.0007896400000000 ] - [ 0.0004118400000000, -0.0001827100000000, -0.0003012600000000 ] - [ -0.0011446900000000, -0.0001727800000000, -0.0007176600000000 ] - [ 0.0005295200000000, -0.0001916300000000, -0.0003423700000000 ] - [ 0.0000996100000000, 0.0002755600000000, -0.0006331200000000 ] - [ 0.0001286100000000, 0.0001506800000000, -0.0002531700000000 ] - [ 0.0009293000000000, -0.0003066100000000, -0.0018543100000000 ] - [ 0.0009026300000000, 0.0002531500000000, 0.0004645600000000 ] - [ -0.0013699100000000, 0.0001823200000000, 0.0001491000000000 ] - [ 0.0003079000000000, 0.0001685700000000, 0.0005217800000000 ] - [ -0.0007460500000000, -0.0000513300000000, 0.0000759000000000 ] - [ 0.0001902200000000, 0.0001766600000000, 0.0005630500000000 ] - [ -0.0217155100000000, 0.0032533900000000, 0.0049727300000000 ] - [ 0.0007330500000000, -0.0000585000000000, -0.0000103500000000 ] - [ -0.0004246700000000, 0.0000871200000000, 0.0001156500000000 ] - [ 0.0003631600000000, 0.0000060200000000, -0.0000825300000000 ] - [ -0.0000366200000000, 0.0000176700000000, -0.0003699500000000 ] - [ 0.0001689000000000, 0.0000076300000000, 0.0003512600000000 ] - [ -0.0000368900000000, 0.0000175400000000, -0.0003690400000000 ] - [ 0.0001684500000000, 0.0000079700000000, 0.0003506600000000 ] - [ -0.0009867100000000, 0.0003505500000000, 0.0011864100000000 ] - [ -0.0009800700000000, 0.0003493400000000, 0.0011768400000000 ] - [ -0.0000323100000000, 0.0000814600000000, -0.0000335800000000 ] - [ -0.0000317700000000, 0.0000812600000000, -0.0000333100000000 ] - [ 0.0020359600000000, -0.0017877500000000, 0.0004501300000000 ] - [ 0.0018815900000000, 0.0037139300000000, 0.0012441400000000 ] - [ 0.0018755500000000, 0.0037065200000000, 0.0012437700000000 ] - [ 0.0020268900000000, -0.0017908600000000, 0.0004453600000000 ] - [ -0.0003470000000000, 0.0000887900000000, 0.0005905400000000 ] - [ 0.0000630900000000, -0.0004491800000000, -0.0004161300000000 ] - [ -0.0003514500000000, -0.0004754400000000, 0.0007087800000000 ] - [ -0.0000518800000000, 0.0002192100000000, -0.0001464700000000 ] - [ 0.0001411500000000, -0.0000712500000000, -0.0003123400000000 ] - [ -0.0001427400000000, -0.0000885400000000, -0.0001607800000000 ] - [ 0.0019829400000000, -0.0004085500000000, 0.0004865000000000 ] - [ -0.0002645700000000, -0.0001013000000000, -0.0002717600000000 ] - [ 0.0019965200000000, -0.0002844600000000, 0.0009248100000000 ] - [ -0.0002528900000000, 0.0000190800000000, 0.0002027700000000 ] - [ 0.0001523500000000, 0.0000492000000000, 0.0001578500000000 ] - [ -0.0001310900000000, 0.0000315300000000, 0.0003098400000000 ] - [ -0.0003625100000000, -0.0003538300000000, 0.0002394000000000 ] - [ -0.0000646000000000, 0.0003403200000000, -0.0006177000000000 ] - [ -0.0003564700000000, 0.0002100800000000, 0.0001203200000000 ] - [ 0.0000506400000000, -0.0003269400000000, -0.0008856800000000 ] - [ -0.0028460300000000, 0.0003025100000000, 0.0004615700000000 ] - [ -0.0029322800000000, 0.0002874300000000, 0.0002177200000000 ] - [ -0.0023757700000000, 0.0004634600000000, 0.0008167500000000 ] - [ -0.0031170000000000, 0.0001926300000000, 0.0000091300000000 ] - [ 0.0047972700000000, -0.0036106200000000, -0.0019086800000000 ] - [ 0.0021018200000000, 0.0002832800000000, -0.0005705200000000 ] - [ 0.0035230700000000, -0.0002987000000000, -0.0003416000000000 ] - [ 0.0023319200000000, 0.0005885400000000, -0.0004312500000000 ] - [ 0.0033758600000000, -0.0001414200000000, 0.0001590500000000 ] - [ 0.0026331400000000, -0.0004128600000000, -0.0006474300000000 ] - [ 0.0029034300000000, -0.0003044700000000, -0.0001979400000000 ] - [ 0.0028169100000000, -0.0003202800000000, -0.0004420900000000 ] - [ -0.0022262800000000, -0.0009074500000000, 0.0003172300000000 ] - [ -0.0034204000000000, -0.0000184600000000, 0.0002272000000000 ] - [ -0.0009349600000000, -0.0043157500000000, -0.0012761000000000 ] - [ -0.0036483900000000, -0.0003227200000000, 0.0000886800000000 ] - [ -0.0003183700000000, 0.0005089400000000, 0.0013165000000000 ] - [ -0.0004809700000000, 0.0005566900000000, 0.0011335500000000 ] - [ -0.0001018900000000, 0.0003331000000000, 0.0015568900000000 ] - [ -0.0005912700000000, 0.0007903000000000, 0.0008724400000000 ] - [ 0.0059759200000000, 0.0023225400000000, -0.0040324600000000 ] - [ -0.0002531900000000, 0.0008726900000000, -0.0013855600000000 ] - [ 0.0004739100000000, 0.0011063000000000, -0.0011204200000000 ] - [ -0.0000513600000000, -0.0001266100000000, -0.0014608200000000 ] - [ 0.0007444400000000, -0.0008248400000000, -0.0008451200000000 ] - [ 0.0002557200000000, -0.0003684800000000, -0.0015326100000000 ] - [ 0.0005283900000000, -0.0006507800000000, -0.0010863400000000 ] - [ 0.0003663200000000, -0.0006040600000000, -0.0012696100000000 ] - [ -0.0003740000000000, -0.0000521500000000, 0.0012826600000000 ] - [ -0.0008979700000000, -0.0012874400000000, 0.0009420400000000 ] - [ 0.0048883900000000, 0.0009792600000000, -0.0015216900000000 ] - [ -0.0011021100000000, -0.0002830000000000, 0.0010166900000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0004408000000000, -0.0015256900000000, 0.0006118200000000 ] - [ -0.0000894900000000, -0.0008631700000000, 0.0006468100000000 ] - [ -0.0001141500000000, 0.0003391200000000, 0.0004342300000000 ] - [ -0.0001530200000000, 0.0002971400000000, 0.0003728600000000 ] - [ 0.0003983300000000, 0.0007404400000000, 0.0003964800000000 ] - [ 0.0000071400000000, -0.0000004800000000, -0.0003056300000000 ] - [ 0.0001887100000000, 0.0009124600000000, -0.0021029400000000 ] - [ 0.0001405400000000, -0.0002716900000000, -0.0005681400000000 ] - [ 0.0001039500000000, 0.0007016000000000, -0.0004218100000000 ] - [ 0.0000642900000000, 0.0006600400000000, -0.0004827600000000 ] - [ -0.0002247500000000, -0.0011600700000000, -0.0002439900000000 ] - [ 0.0001305100000000, -0.0004985700000000, -0.0002088100000000 ] - [ -0.0000272600000000, 0.0012798200000000, -0.0012632200000000 ] - [ -0.0000774300000000, 0.0000876200000000, 0.0002873200000000 ] - [ 0.0001816400000000, 0.0010972700000000, 0.0012492700000000 ] - [ -0.0002101000000000, 0.0003602600000000, 0.0005497700000000 ] - [ 0.0032573500000000, -0.0280861100000000, 0.0005979000000000 ] - [ -0.0000584000000000, -0.0005845100000000, 0.0000776700000000 ] - [ 0.0000863700000000, 0.0007940600000000, -0.0000184500000000 ] - [ 0.0000061600000000, 0.0005146200000000, 0.0000046600000000 ] - [ -0.0000176200000000, 0.0001021200000000, 0.0000614800000000 ] - [ -0.0000076700000000, -0.0000024500000000, 0.0000265700000000 ] - [ -0.0000176100000000, 0.0001028400000000, 0.0000609200000000 ] - [ -0.0000079800000000, -0.0000012700000000, 0.0000262800000000 ] - [ 0.0003331300000000, -0.0015977200000000, -0.0007726000000000 ] - [ 0.0003386000000000, -0.0016019300000000, -0.0007827400000000 ] - [ 0.0000226700000000, 0.0010275600000000, 0.0001145100000000 ] - [ 0.0000223600000000, 0.0010276800000000, 0.0001150000000000 ] - [ -0.0039464200000000, 0.0022693500000000, -0.0012544700000000 ] - [ 0.0017952000000000, 0.0023205100000000, 0.0006124700000000 ] - [ 0.0017906200000000, 0.0023263300000000, 0.0006170600000000 ] - [ -0.0039379100000000, 0.0022634400000000, -0.0012535600000000 ] - [ 0.0006472900000000, -0.0001637600000000, -0.0002854800000000 ] - [ -0.0003539100000000, -0.0002094200000000, -0.0002719400000000 ] - [ -0.0002127600000000, -0.0003353600000000, 0.0005298300000000 ] - [ 0.0002347800000000, -0.0004300400000000, 0.0008562000000000 ] - [ -0.0000733800000000, -0.0004262600000000, -0.0003298500000000 ] - [ -0.0000100900000000, -0.0003428800000000, -0.0003085400000000 ] - [ -0.0002709100000000, 0.0012102000000000, -0.0003713300000000 ] - [ -0.0001293300000000, 0.0003250900000000, 0.0000929000000000 ] - [ -0.0002330300000000, 0.0013239800000000, 0.0000634800000000 ] - [ -0.0001000100000000, 0.0004461500000000, 0.0005231400000000 ] - [ -0.0000432800000000, -0.0003053900000000, 0.0000979100000000 ] - [ 0.0000197300000000, -0.0002221000000000, 0.0001189000000000 ] - [ -0.0002421200000000, -0.0002119700000000, 0.0001008400000000 ] - [ 0.0002060300000000, -0.0003086000000000, 0.0004296600000000 ] - [ 0.0006156200000000, -0.0000419700000000, -0.0007123000000000 ] - [ -0.0003809300000000, -0.0000883500000000, -0.0006992900000000 ] - [ -0.0029938400000000, -0.0000209500000000, 0.0002284300000000 ] - [ -0.0029927500000000, 0.0000251000000000, 0.0003030200000000 ] - [ -0.0026993100000000, 0.0007250800000000, 0.0006242300000000 ] - [ -0.0026385900000000, 0.0007046000000000, 0.0005125900000000 ] - [ -0.0001585200000000, 0.0086603100000000, 0.0027525700000000 ] - [ 0.0024246100000000, 0.0004697600000000, -0.0004963800000000 ] - [ 0.0026657100000000, -0.0004124000000000, -0.0002416100000000 ] - [ 0.0036130100000000, -0.0002875800000000, -0.0001061500000000 ] - [ 0.0030026800000000, 0.0000896100000000, -0.0000380300000000 ] - [ 0.0030614700000000, 0.0000694300000000, -0.0001479700000000 ] - [ 0.0027069000000000, -0.0006578600000000, -0.0004329700000000 ] - [ 0.0027081400000000, -0.0006117100000000, -0.0003586100000000 ] - [ -0.0030380500000000, -0.0010498800000000, 0.0004197600000000 ] - [ -0.0020868700000000, -0.0009242900000000, 0.0005557200000000 ] - [ -0.0056206400000000, 0.0076515900000000, 0.0032886700000000 ] - [ -0.0032762600000000, -0.0001673400000000, 0.0001651800000000 ] - [ -0.0003190400000000, 0.0001657200000000, 0.0013637100000000 ] - [ -0.0003104500000000, 0.0002517400000000, 0.0012959700000000 ] - [ -0.0006941700000000, 0.0012537100000000, 0.0006455500000000 ] - [ -0.0005308400000000, 0.0009227300000000, 0.0011251200000000 ] - [ 0.0033528200000000, 0.0027431300000000, -0.0028469600000000 ] - [ 0.0010226400000000, 0.0012779100000000, -0.0009076700000000 ] - [ 0.0004527600000000, -0.0004896300000000, -0.0013278500000000 ] - [ 0.0001344000000000, -0.0000966500000000, -0.0013863500000000 ] - [ 0.0001710100000000, 0.0000654500000000, -0.0017506700000000 ] - [ 0.0003353100000000, -0.0002663300000000, -0.0012717600000000 ] - [ 0.0005473100000000, -0.0010265300000000, -0.0010308800000000 ] - [ 0.0005558600000000, -0.0009403000000000, -0.0010986300000000 ] - [ -0.0004139300000000, -0.0016800100000000, 0.0010668100000000 ] - [ -0.0007314200000000, -0.0012867100000000, 0.0010086500000000 ] - [ 0.0023841100000000, 0.0015079900000000, -0.0004167400000000 ] - [ 0.0001552700000000, 0.0000843400000000, 0.0014851600000000 ]- atom: 17 displacement: [ -0.0054697088384472, 0.0000000000000000, 0.0083715163036700 ] forces: - [ -0.0016538900000000, 0.0002937100000000, 0.0016749700000000 ] - [ 0.0006264000000000, 0.0001176000000000, -0.0000076900000000 ] - [ -0.0001668600000000, -0.0002473900000000, 0.0005679000000000 ] - [ -0.0000312300000000, -0.0002096800000000, 0.0003119400000000 ] - [ 0.0005139700000000, 0.0003373900000000, -0.0002013600000000 ] - [ -0.0001413900000000, -0.0002817000000000, -0.0004086100000000 ] - [ 0.0006507500000000, -0.0016645600000000, -0.0000948200000000 ] - [ -0.0001525500000000, -0.0000910000000000, -0.0003408500000000 ] - [ 0.0000503700000000, 0.0001153600000000, -0.0002872800000000 ] - [ 0.0001861700000000, 0.0001527200000000, -0.0005431800000000 ] - [ -0.0014217000000000, 0.0006526000000000, 0.0008124700000000 ] - [ 0.0008442600000000, 0.0004797700000000, -0.0008617400000000 ] - [ 0.0004303800000000, -0.0012986200000000, 0.0007605800000000 ] - [ -0.0003695800000000, 0.0002696700000000, 0.0005149200000000 ] - [ 0.0002976000000000, 0.0006978500000000, 0.0006558600000000 ] - [ -0.0003586900000000, 0.0000787300000000, 0.0004467700000000 ] - [ 0.0160421100000000, -0.0012758500000000, -0.0157359300000000 ] - [ -0.0004097000000000, 0.0000970000000000, 0.0001837400000000 ] - [ 0.0003290200000000, -0.0000643400000000, -0.0001612400000000 ] - [ -0.0002672900000000, 0.0000005400000000, 0.0001021700000000 ] - [ -0.0002896400000000, -0.0000601500000000, 0.0003793600000000 ] - [ 0.0002020100000000, -0.0000263300000000, -0.0001223700000000 ] - [ -0.0002893700000000, -0.0000615900000000, 0.0003794800000000 ] - [ 0.0002019200000000, -0.0000265100000000, -0.0001223900000000 ] - [ -0.0005202300000000, 0.0005616900000000, 0.0033171200000000 ] - [ -0.0005128800000000, 0.0005594800000000, 0.0033207600000000 ] - [ 0.0000552700000000, -0.0001012800000000, 0.0001160500000000 ] - [ 0.0000553700000000, -0.0001014000000000, 0.0001158800000000 ] - [ -0.0019879800000000, 0.0013556400000000, -0.0008919000000000 ] - [ -0.0013470600000000, -0.0030606000000000, -0.0015585500000000 ] - [ -0.0013474000000000, -0.0030617300000000, -0.0015583800000000 ] - [ -0.0019955100000000, 0.0013579200000000, -0.0008947700000000 ] - [ 0.0004194800000000, -0.0001753700000000, -0.0001024400000000 ] - [ -0.0003919600000000, -0.0001221800000000, 0.0009474400000000 ] - [ 0.0003382400000000, 0.0002264600000000, -0.0001553100000000 ] - [ -0.0001753200000000, -0.0000539000000000, 0.0007480300000000 ] - [ -0.0001277100000000, -0.0000710800000000, -0.0001437400000000 ] - [ 0.0001133500000000, -0.0000372700000000, -0.0003176300000000 ] - [ 0.0007523600000000, -0.0008925900000000, 0.0014077800000000 ] - [ 0.0004606400000000, -0.0001745900000000, -0.0009990600000000 ] - [ 0.0007381300000000, -0.0007523700000000, 0.0017432500000000 ] - [ 0.0004905000000000, -0.0000538600000000, -0.0005728700000000 ] - [ -0.0000973700000000, 0.0000497900000000, 0.0002810700000000 ] - [ 0.0001439600000000, 0.0000836100000000, 0.0001077400000000 ] - [ 0.0003086600000000, 0.0003491100000000, -0.0005814100000000 ] - [ -0.0002056500000000, 0.0000680400000000, 0.0003215100000000 ] - [ 0.0003903700000000, -0.0000531000000000, -0.0005294100000000 ] - [ -0.0004232200000000, -0.0000005400000000, 0.0005219700000000 ] - [ -0.0028161800000000, 0.0002832800000000, 0.0002144400000000 ] - [ -0.0028759500000000, 0.0003532400000000, 0.0003842300000000 ] - [ -0.0024778500000000, 0.0004622500000000, -0.0003393400000000 ] - [ -0.0033482000000000, 0.0000231300000000, -0.0000226000000000 ] - [ 0.0010598000000000, 0.0043934100000000, 0.0015865900000000 ] - [ 0.0033991600000000, 0.0003452200000000, -0.0001751900000000 ] - [ 0.0023687000000000, 0.0008185400000000, -0.0001970700000000 ] - [ 0.0033477500000000, 0.0000523300000000, -0.0002040900000000 ] - [ 0.0032200600000000, -0.0001778200000000, -0.0009980500000000 ] - [ 0.0023487000000000, -0.0006157200000000, -0.0006836500000000 ] - [ 0.0028812900000000, -0.0003556500000000, -0.0004471700000000 ] - [ 0.0028217700000000, -0.0002856300000000, -0.0002768400000000 ] - [ -0.0033278700000000, 0.0001782800000000, 0.0004638700000000 ] - [ -0.0023520900000000, -0.0005856600000000, 0.0004569700000000 ] - [ -0.0046037900000000, 0.0036585500000000, 0.0022563000000000 ] - [ -0.0022987200000000, -0.0002936900000000, 0.0004861200000000 ] - [ -0.0004752500000000, 0.0007905800000000, 0.0010722800000000 ] - [ -0.0004389400000000, 0.0005677200000000, 0.0012033400000000 ] - [ -0.0002444500000000, 0.0002415400000000, 0.0006952600000000 ] - [ -0.0006084000000000, 0.0009122800000000, 0.0008168000000000 ] - [ -0.0038120200000000, -0.0006518100000000, 0.0017893900000000 ] - [ 0.0007638500000000, 0.0005689300000000, -0.0009604400000000 ] - [ 0.0004451700000000, 0.0001554000000000, -0.0012154400000000 ] - [ 0.0008079800000000, 0.0011885000000000, -0.0009447600000000 ] - [ 0.0006229900000000, -0.0009547800000000, -0.0017007600000000 ] - [ 0.0002598400000000, -0.0002819600000000, -0.0015781200000000 ] - [ 0.0003925400000000, -0.0004038700000000, -0.0013216600000000 ] - [ 0.0004290700000000, -0.0006267900000000, -0.0011909800000000 ] - [ -0.0004234400000000, -0.0010371700000000, 0.0011783700000000 ] - [ -0.0000597900000000, -0.0000067000000000, 0.0014487100000000 ] - [ -0.0048601000000000, -0.0019766400000000, 0.0042240300000000 ] - [ -0.0001027800000000, -0.0006244300000000, 0.0014336200000000 ]- atom: 25 displacement: [ 0.0099999980744458, 0.0000000000000000, 0.0000062057295842 ] forces: - [ 0.0029543300000000, 0.0001586300000000, -0.0029315100000000 ] - [ 0.0033630600000000, -0.0022061200000000, 0.0050480000000000 ] - [ -0.0000217000000000, -0.0003566200000000, 0.0002465500000000 ] - [ -0.0000567000000000, -0.0000168700000000, 0.0006649200000000 ] - [ 0.0005291100000000, -0.0001122200000000, -0.0006833300000000 ] - [ -0.0013339900000000, -0.0015387600000000, 0.0010315400000000 ] - [ 0.0008380400000000, -0.0002911400000000, -0.0005366000000000 ] - [ -0.0035739300000000, -0.0002365200000000, 0.0007835200000000 ] - [ 0.0001600700000000, 0.0003465400000000, -0.0001907500000000 ] - [ 0.0001966600000000, 0.0000053000000000, -0.0006089400000000 ] - [ 0.0035953600000000, -0.0018600900000000, 0.0042197500000000 ] - [ 0.0031643500000000, 0.0005201800000000, -0.0037622200000000 ] - [ -0.0038047700000000, 0.0001161500000000, 0.0016360700000000 ] - [ 0.0006200200000000, 0.0000717000000000, 0.0003225400000000 ] - [ -0.0015482900000000, -0.0011754500000000, 0.0018842200000000 ] - [ 0.0003114900000000, 0.0002469200000000, 0.0001743600000000 ] - [ -0.0009839600000000, 0.0003357300000000, -0.0012609700000000 ] - [ -0.0009792300000000, 0.0003355300000000, -0.0012524100000000 ] - [ -0.0000307700000000, 0.0000225000000000, 0.0000443600000000 ] - [ -0.0000306600000000, 0.0000223600000000, 0.0000447600000000 ] - [ 0.0020380300000000, 0.0039496200000000, -0.0010519500000000 ] - [ 0.0018845600000000, -0.0017911200000000, -0.0003839000000000 ] - [ 0.0018778300000000, -0.0017947900000000, -0.0003814700000000 ] - [ 0.0020296000000000, 0.0039362800000000, -0.0010526000000000 ] - [ -0.1092860700000000, -0.0038646700000000, -0.0073168400000000 ] - [ 0.0073791100000000, -0.0000010900000000, 0.0005655000000000 ] - [ -0.0027540900000000, 0.0004178200000000, -0.0010888200000000 ] - [ 0.0013970500000000, -0.0000042600000000, 0.0001886500000000 ] - [ 0.0012480500000000, 0.0000544900000000, -0.0028964900000000 ] - [ 0.0008072200000000, 0.0004842100000000, 0.0030692200000000 ] - [ 0.0012446000000000, 0.0000559600000000, -0.0028910700000000 ] - [ 0.0008021700000000, 0.0004814600000000, 0.0030664700000000 ] - [ 0.0000545800000000, -0.0012828400000000, 0.0024850100000000 ] - [ -0.0005838700000000, 0.0004745200000000, -0.0012007000000000 ] - [ -0.0004921200000000, 0.0004621400000000, 0.0015408200000000 ] - [ -0.0003417900000000, -0.0004805100000000, -0.0010784300000000 ] - [ -0.0002696800000000, -0.0000840200000000, -0.0001872000000000 ] - [ 0.0003818700000000, -0.0000110000000000, -0.0001686300000000 ] - [ -0.0016741600000000, -0.0001112800000000, -0.0001771500000000 ] - [ 0.0095619700000000, -0.0015017000000000, -0.0113780800000000 ] - [ 0.0096478600000000, -0.0013661400000000, -0.0108628500000000 ] - [ -0.0016457300000000, 0.0000089000000000, 0.0002442000000000 ] - [ 0.0004126400000000, 0.0001094100000000, 0.0002574200000000 ] - [ -0.0002390800000000, 0.0000364500000000, 0.0002383900000000 ] - [ -0.0003727200000000, -0.0003597000000000, -0.0015057700000000 ] - [ -0.0005249500000000, 0.0005851700000000, 0.0011163600000000 ] - [ -0.0006131000000000, 0.0005977500000000, -0.0016270400000000 ] - [ 0.0000227300000000, -0.0011571900000000, 0.0020492900000000 ] - [ -0.0033820600000000, -0.0000856900000000, 0.0003540900000000 ] - [ -0.0023476900000000, 0.0013098900000000, 0.0005383500000000 ] - [ -0.0063136300000000, 0.0003023000000000, 0.0004678000000000 ] - [ 0.0290451200000000, 0.0170199300000000, 0.0088731400000000 ] - [ 0.0024645300000000, 0.0006816100000000, 0.0004248500000000 ] - [ 0.0026770200000000, 0.0004427100000000, -0.0016256400000000 ] - [ 0.0027909000000000, 0.0003001900000000, -0.0000919600000000 ] - [ 0.0029292100000000, 0.0002165000000000, -0.0006805700000000 ] - [ 0.0360538300000000, 0.0173378500000000, 0.0086882700000000 ] - [ -0.0006036700000000, -0.0003414700000000, -0.0001957200000000 ] - [ 0.0033509700000000, 0.0006691600000000, -0.0001233100000000 ] - [ 0.0023171300000000, -0.0007223900000000, -0.0003077900000000 ] - [ -0.0027698100000000, -0.0004213700000000, -0.0000191000000000 ] - [ -0.0029093000000000, -0.0003375800000000, 0.0005699500000000 ] - [ -0.0030185000000000, -0.0001960600000000, -0.0009612700000000 ] - [ -0.0032340700000000, 0.0000421100000000, 0.0010830800000000 ] - [ 0.0009114400000000, -0.0008821600000000, 0.0015854600000000 ] - [ -0.0009402500000000, 0.0009165300000000, 0.0011637400000000 ] - [ 0.0102907000000000, -0.0121983200000000, 0.0063551200000000 ] - [ -0.0026494400000000, 0.0009102800000000, 0.0013848000000000 ] - [ 0.0005965000000000, -0.0000870200000000, -0.0032923100000000 ] - [ -0.0000143500000000, 0.0006585800000000, -0.0003020800000000 ] - [ 0.0002751900000000, 0.0004801200000000, -0.0016466800000000 ] - [ 0.0003448100000000, 0.0006197100000000, -0.0009193700000000 ] - [ -0.0017847700000000, -0.0002878000000000, -0.0010068200000000 ] - [ 0.0111259400000000, -0.0131286300000000, 0.0038519000000000 ] - [ -0.0000723700000000, -0.0002761700000000, -0.0012303100000000 ] - [ 0.0017754900000000, -0.0020711400000000, -0.0008091700000000 ] - [ -0.0005225400000000, -0.0005741700000000, 0.0014750600000000 ] - [ -0.0005928800000000, -0.0007138600000000, 0.0007463000000000 ] - [ -0.0008809800000000, -0.0005363000000000, 0.0020936000000000 ] - [ -0.0002734900000000, -0.0012789400000000, -0.0008896100000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002065700000000, -0.0024367600000000, -0.0008431400000000 ] - [ -0.0016995200000000, -0.0054109800000000, 0.0000603500000000 ] - [ -0.0002390300000000, 0.0009464000000000, 0.0005068700000000 ] - [ -0.0000354600000000, 0.0011837200000000, 0.0004152800000000 ] - [ -0.0001438600000000, 0.0003309500000000, -0.0002817900000000 ] - [ 0.0011018800000000, 0.0032562100000000, -0.0031321600000000 ] - [ 0.0003492300000000, -0.0002940200000000, -0.0006674600000000 ] - [ 0.0001772600000000, 0.0024031300000000, 0.0036006600000000 ] - [ 0.0001841700000000, 0.0015457800000000, -0.0004382400000000 ] - [ -0.0000228700000000, 0.0013089200000000, -0.0003479600000000 ] - [ -0.0014800600000000, -0.0050353700000000, -0.0007912400000000 ] - [ 0.0000216500000000, -0.0020670800000000, -0.0017006700000000 ] - [ -0.0000371400000000, 0.0027691200000000, 0.0044899600000000 ] - [ 0.0001320800000000, 0.0000642600000000, 0.0001877300000000 ] - [ 0.0008858200000000, 0.0036045200000000, -0.0022651500000000 ] - [ -0.0003607900000000, 0.0006927300000000, 0.0005738400000000 ] - [ 0.0003474900000000, -0.0015979000000000, 0.0008931900000000 ] - [ 0.0003514200000000, -0.0016005000000000, 0.0009027200000000 ] - [ 0.0000813800000000, 0.0010290600000000, -0.0000676200000000 ] - [ 0.0000811500000000, 0.0010291800000000, -0.0000685700000000 ] - [ 0.0017922300000000, 0.0022650100000000, -0.0004505600000000 ] - [ -0.0037167300000000, 0.0023288600000000, 0.0012325900000000 ] - [ -0.0037031700000000, 0.0023201700000000, 0.0012318800000000 ] - [ 0.0017868500000000, 0.0022693400000000, -0.0004525400000000 ] - [ -0.0038397200000000, -0.1038698500000000, -0.0064469200000000 ] - [ -0.0000008500000000, -0.0044546300000000, -0.0009584500000000 ] - [ 0.0004180300000000, 0.0070622600000000, -0.0000415300000000 ] - [ -0.0000045300000000, 0.0025516100000000, 0.0001832800000000 ] - [ -0.0000535600000000, 0.0002750600000000, -0.0004943800000000 ] - [ -0.0004844700000000, 0.0016580900000000, -0.0008051800000000 ] - [ -0.0000560000000000, 0.0002854600000000, -0.0004904100000000 ] - [ -0.0004805400000000, 0.0016647900000000, -0.0008010500000000 ] - [ -0.0010659100000000, -0.0002317900000000, 0.0019308400000000 ] - [ 0.0011409200000000, -0.0005268200000000, 0.0011663100000000 ] - [ 0.0007082900000000, -0.0007303900000000, -0.0008978000000000 ] - [ -0.0002758600000000, -0.0005706300000000, 0.0001918100000000 ] - [ 0.0000025600000000, -0.0007167400000000, -0.0003797500000000 ] - [ -0.0002063500000000, -0.0012804500000000, -0.0003865600000000 ] - [ -0.0003546100000000, 0.0008764900000000, -0.0000144500000000 ] - [ -0.0013399700000000, 0.0058541100000000, 0.0051773000000000 ] - [ -0.0012460600000000, 0.0059109900000000, 0.0054498500000000 ] - [ -0.0003229600000000, 0.0009969200000000, 0.0004092100000000 ] - [ -0.0001748100000000, -0.0011595200000000, 0.0000353200000000 ] - [ 0.0000328600000000, -0.0005962800000000, 0.0000434200000000 ] - [ -0.0003066100000000, -0.0004472500000000, -0.0002322800000000 ] - [ 0.0006788600000000, -0.0006062800000000, -0.0013281900000000 ] - [ 0.0011083400000000, -0.0004057900000000, 0.0007393300000000 ] - [ -0.0010886100000000, -0.0001117500000000, 0.0014979400000000 ] - [ -0.0032842100000000, -0.0005757700000000, 0.0002626800000000 ] - [ -0.0035044600000000, -0.0023751500000000, 0.0000602000000000 ] - [ -0.0014435500000000, 0.0022769700000000, 0.0003961000000000 ] - [ 0.0146141500000000, 0.0157214500000000, 0.0057963100000000 ] - [ 0.0027772000000000, 0.0005784400000000, -0.0004981100000000 ] - [ 0.0031946100000000, 0.0006033900000000, 0.0014301300000000 ] - [ 0.0030764700000000, -0.0002188200000000, -0.0001612300000000 ] - [ 0.0031192000000000, -0.0004550200000000, -0.0003884500000000 ] - [ 0.0207473200000000, 0.0151912000000000, 0.0052758100000000 ] - [ 0.0042575700000000, 0.0016415300000000, -0.0002691000000000 ] - [ 0.0021901900000000, -0.0030131400000000, -0.0006025000000000 ] - [ 0.0024135100000000, -0.0012153400000000, -0.0003998500000000 ] - [ -0.0025785600000000, -0.0010926900000000, 0.0002728500000000 ] - [ -0.0026216900000000, -0.0008570200000000, 0.0005006100000000 ] - [ -0.0025035200000000, -0.0000382300000000, 0.0020834000000000 ] - [ -0.0029173900000000, -0.0000657400000000, 0.0001618200000000 ] - [ -0.0002361400000000, -0.0029219300000000, 0.0014206500000000 ] - [ 0.0000703200000000, -0.0003770700000000, 0.0013639800000000 ] - [ -0.0123506200000000, 0.0298054300000000, -0.0077210800000000 ] - [ -0.0015708500000000, 0.0016794400000000, 0.0011504600000000 ] - [ 0.0002195700000000, 0.0011231200000000, -0.0021497800000000 ] - [ 0.0008347500000000, 0.0015260200000000, -0.0012144400000000 ] - [ 0.0002888500000000, -0.0005734400000000, -0.0011816200000000 ] - [ 0.0001581700000000, -0.0003384900000000, -0.0014176800000000 ] - [ -0.0007015000000000, 0.0004850000000000, -0.0012436200000000 ] - [ -0.0122830000000000, 0.0298944000000000, -0.0106723200000000 ] - [ 0.0009381700000000, -0.0015741300000000, -0.0010290400000000 ] - [ 0.0006359700000000, -0.0041113400000000, -0.0009705800000000 ] - [ -0.0007100500000000, -0.0015334000000000, 0.0009766200000000 ] - [ -0.0005786500000000, -0.0017677400000000, 0.0012132300000000 ] - [ -0.0000334600000000, 0.0003240400000000, 0.0011786300000000 ] - [ -0.0006542300000000, -0.0000783600000000, 0.0002402700000000 ]- atom: 25 displacement: [ -0.0054697088384472, 0.0000000000000000, 0.0083715163036700 ] forces: - [ -0.0058852800000000, -0.0020314900000000, 0.0018298100000000 ] - [ 0.0010198700000000, 0.0003418500000000, -0.0007484300000000 ] - [ -0.0003319300000000, 0.0001375700000000, 0.0004593600000000 ] - [ -0.0000335000000000, -0.0002240700000000, 0.0003344700000000 ] - [ 0.0000796100000000, -0.0000023300000000, -0.0000838800000000 ] - [ 0.0006796900000000, -0.0007939300000000, -0.0005349000000000 ] - [ -0.0002828300000000, -0.0001829700000000, -0.0001453700000000 ] - [ 0.0032017500000000, 0.0044648000000000, -0.0002936300000000 ] - [ 0.0001846200000000, 0.0001374400000000, -0.0005272500000000 ] - [ -0.0001123100000000, 0.0004997500000000, -0.0004045800000000 ] - [ 0.0012271700000000, 0.0007034700000000, -0.0016247200000000 ] - [ -0.0057050800000000, -0.0016842000000000, 0.0009734600000000 ] - [ 0.0030018200000000, 0.0048496100000000, 0.0005579100000000 ] - [ -0.0005054800000000, 0.0001779900000000, 0.0007130100000000 ] - [ 0.0004672700000000, -0.0004307300000000, 0.0003157600000000 ] - [ -0.0001428800000000, 0.0003561800000000, 0.0007749300000000 ] - [ 0.0015272600000000, -0.0008351000000000, 0.0046642800000000 ] - [ 0.0015201800000000, -0.0008345600000000, 0.0046407300000000 ] - [ -0.0000110600000000, 0.0000839600000000, 0.0000725300000000 ] - [ -0.0000128400000000, 0.0000840000000000, 0.0000735100000000 ] - [ -0.0007405000000000, -0.0011101900000000, -0.0000698900000000 ] - [ 0.0000181600000000, 0.0004636500000000, -0.0006730800000000 ] - [ 0.0000080000000000, 0.0004676100000000, -0.0006652500000000 ] - [ -0.0007340700000000, -0.0011028400000000, -0.0000765400000000 ] - [ 0.0537057700000000, -0.0033044600000000, -0.0806726300000000 ] - [ -0.0035613900000000, -0.0008025900000000, -0.0002140900000000 ] - [ 0.0005948700000000, -0.0002633900000000, -0.0004186000000000 ] - [ -0.0006058200000000, 0.0001561000000000, -0.0000809400000000 ] - [ -0.0031052400000000, 0.0003877200000000, 0.0035191800000000 ] - [ 0.0021278600000000, 0.0004111700000000, 0.0002933000000000 ] - [ -0.0031077300000000, 0.0003765500000000, 0.0035215500000000 ] - [ 0.0021276800000000, 0.0004061500000000, 0.0002904100000000 ] - [ 0.0010947500000000, 0.0015102100000000, -0.0016227600000000 ] - [ -0.0002481900000000, -0.0001397000000000, 0.0003375300000000 ] - [ 0.0012059400000000, -0.0012151100000000, -0.0006760200000000 ] - [ -0.0000928000000000, 0.0000532900000000, 0.0005487800000000 ] - [ 0.0000556400000000, -0.0000906200000000, -0.0002966800000000 ] - [ -0.0001951000000000, 0.0000023000000000, -0.0000519000000000 ] - [ 0.0004766000000000, 0.0000286600000000, -0.0005815800000000 ] - [ -0.0145440000000000, 0.0054510000000000, 0.0329461700000000 ] - [ -0.0152353800000000, 0.0059967700000000, 0.0353997700000000 ] - [ 0.0004952500000000, 0.0001497700000000, -0.0001137300000000 ] - [ -0.0001825600000000, 0.0001228100000000, 0.0004183200000000 ] - [ 0.0000708700000000, 0.0000302600000000, 0.0001693300000000 ] - [ -0.0001052400000000, 0.0001759400000000, 0.0000836900000000 ] - [ 0.0011938600000000, -0.0011015800000000, -0.0011393700000000 ] - [ -0.0002583800000000, -0.0000212700000000, -0.0001257500000000 ] - [ 0.0010834900000000, 0.0016454300000000, -0.0020898700000000 ] - [ -0.0026393700000000, 0.0004517600000000, 0.0003525300000000 ] - [ -0.0030106400000000, 0.0002944200000000, 0.0004508300000000 ] - [ -0.0009306400000000, 0.0003206200000000, 0.0008454000000000 ] - [ -0.0139600200000000, -0.0049219300000000, 0.0009297500000000 ] - [ 0.0041133300000000, -0.0008433100000000, -0.0018682400000000 ] - [ 0.0015272600000000, 0.0013924500000000, -0.0007158600000000 ] - [ 0.0032747500000000, 0.0002630400000000, -0.0006260500000000 ] - [ 0.0023788200000000, 0.0001693000000000, -0.0004643200000000 ] - [ -0.0083409200000000, -0.0055794300000000, 0.0003126500000000 ] - [ 0.0048171900000000, -0.0002883100000000, 0.0001948800000000 ] - [ 0.0027339900000000, -0.0003173700000000, -0.0002084100000000 ] - [ 0.0031013900000000, -0.0001576600000000, -0.0003054600000000 ] - [ -0.0033661700000000, -0.0004408900000000, 0.0001946800000000 ] - [ -0.0024663700000000, -0.0003485600000000, 0.0000316800000000 ] - [ -0.0042222800000000, 0.0007890100000000, -0.0000537900000000 ] - [ -0.0016297800000000, -0.0014494700000000, -0.0012071900000000 ] - [ -0.0008307300000000, 0.0008963500000000, 0.0014478400000000 ] - [ -0.0001709700000000, 0.0003759300000000, 0.0012777000000000 ] - [ -0.0021662300000000, 0.0000149800000000, 0.0046458400000000 ] - [ 0.0004321900000000, 0.0006143100000000, 0.0011442400000000 ] - [ -0.0016055500000000, -0.0004550100000000, -0.0014542400000000 ] - [ 0.0020206100000000, 0.0008874500000000, -0.0027824000000000 ] - [ 0.0001859200000000, 0.0005441000000000, -0.0012263100000000 ] - [ 0.0006740000000000, 0.0004524200000000, -0.0015281400000000 ] - [ 0.0012850200000000, -0.0005468700000000, -0.0012595200000000 ] - [ -0.0012113900000000, -0.0013540600000000, 0.0023313100000000 ] - [ 0.0006802500000000, -0.0007859000000000, -0.0011244600000000 ] - [ 0.0000197100000000, -0.0002702100000000, -0.0009559400000000 ] - [ -0.0001777600000000, -0.0007123600000000, 0.0008740000000000 ] - [ -0.0006652300000000, -0.0006178900000000, 0.0011746200000000 ] - [ 0.0011663400000000, -0.0002661300000000, -0.0003820200000000 ] - [ -0.0024451400000000, -0.0016116600000000, 0.0009479900000000 ]- atom: 33 displacement: [ 0.0099999980744458, 0.0000000000000000, 0.0000062057295842 ] forces: - [ 0.0022605400000000, -0.0025109900000000, 0.0002522200000000 ] - [ -0.0005567700000000, -0.0003682600000000, 0.0004266000000000 ] - [ 0.0003777500000000, -0.0003797800000000, 0.0002389800000000 ] - [ -0.0003091000000000, -0.0001111200000000, 0.0004419600000000 ] - [ -0.0010478000000000, -0.0007097000000000, -0.0006966200000000 ] - [ 0.0042805900000000, -0.0016900100000000, -0.0003049600000000 ] - [ 0.0000552700000000, -0.0000997400000000, -0.0004244300000000 ] - [ 0.0000734400000000, -0.0002907500000000, -0.0004943000000000 ] - [ 0.0002106500000000, 0.0002036400000000, -0.0004084300000000 ] - [ 0.0003313600000000, 0.0000087900000000, -0.0003458800000000 ] - [ 0.0001981700000000, 0.0001598400000000, -0.0003897100000000 ] - [ 0.0000825400000000, 0.0002181700000000, -0.0003851700000000 ] - [ -0.0005630400000000, 0.0001435900000000, 0.0010870300000000 ] - [ -0.0000575000000000, 0.0000345100000000, 0.0000183100000000 ] - [ -0.0001548200000000, 0.0001753200000000, 0.0005262800000000 ] - [ -0.0000806100000000, 0.0002038600000000, 0.0003665900000000 ] - [ -0.0003518100000000, 0.0006323900000000, 0.0002529000000000 ] - [ 0.0000579600000000, -0.0003666800000000, -0.0004478500000000 ] - [ -0.0003566200000000, -0.0002269500000000, 0.0001519800000000 ] - [ -0.0000557000000000, 0.0002209300000000, -0.0002642800000000 ] - [ 0.0019864200000000, 0.0002550400000000, 0.0022095100000000 ] - [ -0.0002601800000000, 0.0001138200000000, 0.0003947500000000 ] - [ 0.0001502000000000, 0.0000583100000000, -0.0000380500000000 ] - [ -0.0001382300000000, -0.0000048100000000, 0.0000628700000000 ] - [ 0.0000353900000000, -0.0010719900000000, 0.0013260700000000 ] - [ -0.0005994500000000, 0.0011254200000000, -0.0006957000000000 ] - [ -0.0005071800000000, 0.0006922200000000, 0.0010999800000000 ] - [ -0.0003570000000000, -0.0002907700000000, -0.0003529800000000 ] - [ 0.0095714900000000, 0.0013093100000000, -0.0115679200000000 ] - [ -0.0016580000000000, 0.0003364200000000, -0.0005023000000000 ] - [ 0.0003978800000000, 0.0001899600000000, 0.0000340900000000 ] - [ -0.0002547100000000, -0.0000175300000000, -0.0000903600000000 ] - [ -0.0238246100000000, 0.0023312600000000, 0.0137297000000000 ] - [ 0.0005034100000000, -0.0000934000000000, 0.0001286400000000 ] - [ -0.0001583800000000, -0.0000982900000000, 0.0003341600000000 ] - [ 0.0001102600000000, -0.0000751200000000, 0.0001881000000000 ] - [ 0.0001737500000000, 0.0000421800000000, -0.0001247800000000 ] - [ 0.0000936200000000, -0.0014624700000000, -0.0006938900000000 ] - [ 0.0001741000000000, -0.0002014900000000, -0.0001907600000000 ] - [ 0.0000942100000000, 0.0007993000000000, -0.0004101100000000 ] - [ 0.0001232900000000, -0.0000826500000000, -0.0004521600000000 ] - [ -0.0000640700000000, 0.0000447900000000, 0.0005808200000000 ] - [ 0.0002092400000000, 0.0000627300000000, -0.0002098700000000 ] - [ 0.0000037500000000, 0.0000767100000000, 0.0004030900000000 ] - [ 0.0000119600000000, 0.0000352200000000, 0.0000310400000000 ] - [ 0.0012644900000000, 0.0005839900000000, -0.0028623300000000 ] - [ -0.0000366300000000, 0.0000454100000000, -0.0001592700000000 ] - [ -0.0000052900000000, 0.0000403700000000, -0.0002872100000000 ] - [ -0.0026324000000000, 0.0008721300000000, 0.0006979100000000 ] - [ -0.0025697500000000, 0.0002238100000000, 0.0000702200000000 ] - [ -0.0029814500000000, 0.0000845700000000, 0.0004267300000000 ] - [ -0.0026582400000000, 0.0005003600000000, 0.0002524800000000 ] - [ 0.0068375700000000, -0.0008616300000000, -0.0034701300000000 ] - [ 0.0043299800000000, 0.0003974100000000, 0.0004590300000000 ] - [ 0.0028001200000000, 0.0004397700000000, -0.0003655800000000 ] - [ 0.0029342400000000, 0.0002422600000000, -0.0002644000000000 ] - [ 0.0024323500000000, -0.0000931400000000, -0.0007291800000000 ] - [ 0.0031898600000000, -0.0003229000000000, -0.0002744700000000 ] - [ 0.0026883900000000, -0.0004479700000000, -0.0004390500000000 ] - [ 0.0029798000000000, -0.0002604700000000, -0.0002997300000000 ] - [ -0.0022690300000000, -0.0003491400000000, 0.0002819900000000 ] - [ -0.0042128000000000, -0.0006734300000000, 0.0020522800000000 ] - [ -0.0027396500000000, -0.0003878200000000, 0.0002927800000000 ] - [ -0.0029497700000000, -0.0002941000000000, 0.0003913200000000 ] - [ -0.0003843700000000, 0.0002233900000000, 0.0006056800000000 ] - [ -0.0003780700000000, 0.0006531200000000, 0.0013382800000000 ] - [ -0.0005420300000000, 0.0007873700000000, 0.0010394000000000 ] - [ -0.0002571000000000, 0.0003476700000000, 0.0013222900000000 ] - [ 0.0009451500000000, 0.0007073400000000, -0.0012092100000000 ] - [ -0.0008977800000000, 0.0002975800000000, -0.0007941300000000 ] - [ 0.0005014100000000, 0.0006182600000000, -0.0012131600000000 ] - [ 0.0002967700000000, 0.0005263100000000, -0.0011914200000000 ] - [ 0.0023031900000000, -0.0018065600000000, 0.0001567500000000 ] - [ 0.0013927300000000, 0.0003407000000000, -0.0021732500000000 ] - [ 0.0004176700000000, -0.0005310800000000, -0.0011687000000000 ] - [ 0.0005710800000000, -0.0007605300000000, -0.0012514100000000 ] - [ 0.0003906300000000, 0.0016575900000000, 0.0002336200000000 ] - [ -0.0000678900000000, -0.0006839700000000, 0.0013749400000000 ] - [ -0.0005996500000000, -0.0009848500000000, 0.0010899100000000 ] - [ -0.0003051800000000, -0.0004530800000000, 0.0012718700000000 ]- atom: 33 displacement: [ -0.0099999980744458, 0.0000000000000000, -0.0000062057295842 ] forces: - [ -0.0024749900000000, 0.0020788300000000, 0.0006118100000000 ] - [ 0.0003413900000000, 0.0000078500000000, 0.0004285100000000 ] - [ -0.0005967900000000, 0.0000194300000000, 0.0006168200000000 ] - [ 0.0000923700000000, -0.0002520200000000, 0.0004130600000000 ] - [ 0.0012663200000000, 0.0003479800000000, -0.0001604100000000 ] - [ -0.0043579900000000, 0.0014698600000000, -0.0005509900000000 ] - [ 0.0001626800000000, -0.0002606100000000, -0.0004317600000000 ] - [ 0.0001437400000000, -0.0000695400000000, -0.0003614200000000 ] - [ 0.0000064000000000, 0.0001587100000000, -0.0004467100000000 ] - [ -0.0001145900000000, 0.0003560300000000, -0.0005105800000000 ] - [ 0.0000193500000000, 0.0002030800000000, -0.0004650300000000 ] - [ 0.0001363100000000, 0.0001429200000000, -0.0004726000000000 ] - [ 0.0003472600000000, 0.0002153800000000, -0.0002301000000000 ] - [ -0.0001627100000000, 0.0003263900000000, 0.0008376000000000 ] - [ -0.0000623100000000, 0.0001851700000000, 0.0003289100000000 ] - [ -0.0001372200000000, 0.0001565400000000, 0.0004889700000000 ] - [ 0.0003525300000000, -0.0006297700000000, -0.0002537600000000 ] - [ -0.0000616400000000, 0.0003685600000000, 0.0004499300000000 ] - [ 0.0003582800000000, 0.0002275800000000, -0.0001528500000000 ] - [ 0.0000549100000000, -0.0002210700000000, 0.0002657800000000 ] - [ -0.0020002400000000, -0.0002491100000000, -0.0021733900000000 ] - [ 0.0002615300000000, -0.0001153000000000, -0.0003993500000000 ] - [ -0.0001506400000000, -0.0000584100000000, 0.0000381800000000 ] - [ 0.0001388500000000, 0.0000052200000000, -0.0000634600000000 ] - [ -0.0000440100000000, 0.0010801500000000, -0.0013302700000000 ] - [ 0.0006001700000000, -0.0011252100000000, 0.0006955900000000 ] - [ 0.0005086500000000, -0.0006948200000000, -0.0011050100000000 ] - [ 0.0003599000000000, 0.0002931000000000, 0.0003531900000000 ] - [ -0.0096417900000000, -0.0012693200000000, 0.0113926700000000 ] - [ 0.0016659800000000, -0.0003421700000000, 0.0005066200000000 ] - [ -0.0003980100000000, -0.0001916200000000, -0.0000345800000000 ] - [ 0.0002550800000000, 0.0000180800000000, 0.0000905100000000 ] - [ 0.0241598300000000, -0.0025688400000000, -0.0131496400000000 ] - [ -0.0004749500000000, -0.0000271100000000, 0.0002995600000000 ] - [ 0.0001893500000000, -0.0000228400000000, 0.0000922100000000 ] - [ -0.0000803300000000, -0.0000466300000000, 0.0002394700000000 ] - [ -0.0002055000000000, -0.0001628500000000, -0.0003006900000000 ] - [ -0.0001214300000000, 0.0013508800000000, 0.0002688600000000 ] - [ -0.0002052100000000, 0.0000805100000000, -0.0002350400000000 ] - [ -0.0001204600000000, -0.0009234000000000, -0.0000191500000000 ] - [ -0.0000939800000000, 0.0002033900000000, 0.0008794500000000 ] - [ 0.0000962500000000, 0.0000758500000000, -0.0001550500000000 ] - [ -0.0001798700000000, 0.0000578100000000, 0.0006377800000000 ] - [ 0.0000270500000000, 0.0000439900000000, 0.0000224600000000 ] - [ -0.0000411500000000, 0.0000875800000000, -0.0004612800000000 ] - [ -0.0012986700000000, -0.0004683900000000, 0.0024667600000000 ] - [ 0.0000072300000000, 0.0000759600000000, -0.0002684800000000 ] - [ -0.0000262600000000, 0.0000816300000000, -0.0001395800000000 ] - [ -0.0030680800000000, -0.0002352300000000, -0.0000370400000000 ] - [ -0.0031319800000000, 0.0004146700000000, 0.0005933600000000 ] - [ -0.0027179700000000, 0.0005535700000000, 0.0002340000000000 ] - [ -0.0030409600000000, 0.0001360600000000, 0.0004086400000000 ] - [ -0.0010812000000000, 0.0014788600000000, 0.0027555000000000 ] - [ 0.0013540900000000, 0.0002378600000000, -0.0011305900000000 ] - [ 0.0028992500000000, 0.0001979300000000, -0.0002952100000000 ] - [ 0.0027657200000000, 0.0003958800000000, -0.0003977800000000 ] - [ 0.0032729800000000, -0.0005408200000000, 0.0000627300000000 ] - [ 0.0025093500000000, -0.0003140700000000, -0.0003844900000000 ] - [ 0.0030125100000000, -0.0001889500000000, -0.0002223100000000 ] - [ 0.0027185900000000, -0.0003771500000000, -0.0003621700000000 ] - [ -0.0034333800000000, -0.0002866700000000, 0.0003791400000000 ] - [ -0.0014774600000000, 0.0000363300000000, -0.0013967300000000 ] - [ -0.0029597400000000, -0.0002504000000000, 0.0003687300000000 ] - [ -0.0027505100000000, -0.0003421900000000, 0.0002694600000000 ] - [ -0.0004808500000000, 0.0009712200000000, 0.0017907400000000 ] - [ -0.0004888700000000, 0.0005397500000000, 0.0010562500000000 ] - [ -0.0003238900000000, 0.0004052900000000, 0.0013550900000000 ] - [ -0.0006096000000000, 0.0008444500000000, 0.0010724700000000 ] - [ -0.0000777300000000, 0.0004858700000000, -0.0011861100000000 ] - [ 0.0017719700000000, 0.0009046300000000, -0.0015832800000000 ] - [ 0.0003659800000000, 0.0005751300000000, -0.0011809600000000 ] - [ 0.0005703200000000, 0.0006673700000000, -0.0012032100000000 ] - [ -0.0014143400000000, 0.0006051900000000, -0.0025364400000000 ] - [ -0.0005398100000000, -0.0015445500000000, -0.0002089000000000 ] - [ 0.0004497500000000, -0.0006625000000000, -0.0012253600000000 ] - [ 0.0002950000000000, -0.0004316600000000, -0.0011433600000000 ] - [ -0.0012599000000000, -0.0028416400000000, 0.0021497500000000 ] - [ -0.0008002300000000, -0.0005064900000000, 0.0010179900000000 ] - [ -0.0002684500000000, -0.0002060600000000, 0.0013048400000000 ] - [ -0.0005612300000000, -0.0007411300000000, 0.0011217700000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0020843400000000, 0.0045864700000000, 0.0002877800000000 ] - [ -0.0001532300000000, -0.0000926400000000, 0.0003578600000000 ] - [ -0.0002906600000000, -0.0008989600000000, 0.0002846100000000 ] - [ -0.0000492800000000, -0.0003266700000000, 0.0004835400000000 ] - [ -0.0002076000000000, 0.0004613800000000, -0.0005193300000000 ] - [ -0.0017721100000000, 0.0016082500000000, -0.0006509700000000 ] - [ 0.0001668900000000, -0.0004645400000000, -0.0004370100000000 ] - [ -0.0000439500000000, -0.0007545600000000, -0.0004708700000000 ] - [ 0.0000931600000000, 0.0001666300000000, -0.0005763400000000 ] - [ 0.0001275600000000, -0.0000388600000000, -0.0002025400000000 ] - [ 0.0001757800000000, 0.0000030900000000, -0.0002274800000000 ] - [ 0.0001445400000000, -0.0000453300000000, -0.0005267800000000 ] - [ -0.0002511700000000, 0.0006975300000000, 0.0003607600000000 ] - [ -0.0000802700000000, 0.0008074100000000, 0.0005776800000000 ] - [ -0.0001391800000000, -0.0001207800000000, 0.0004299400000000 ] - [ -0.0001025200000000, -0.0000872000000000, 0.0004285000000000 ] - [ 0.0001499600000000, -0.0001030800000000, -0.0000384200000000 ] - [ -0.0003879900000000, -0.0001488800000000, -0.0003259100000000 ] - [ -0.0004155600000000, -0.0002727500000000, 0.0000722600000000 ] - [ 0.0002802500000000, -0.0003673400000000, 0.0001922900000000 ] - [ 0.0003423700000000, 0.0012602600000000, 0.0012019000000000 ] - [ 0.0000401300000000, 0.0003867700000000, 0.0001616900000000 ] - [ 0.0000109500000000, -0.0003654400000000, 0.0000193800000000 ] - [ 0.0000289500000000, -0.0002820600000000, -0.0000091600000000 ] - [ -0.0012169900000000, -0.0001738000000000, 0.0010833500000000 ] - [ 0.0005340200000000, -0.0004672500000000, 0.0002527700000000 ] - [ 0.0005260300000000, -0.0006664900000000, -0.0010447300000000 ] - [ -0.0004205000000000, -0.0005079400000000, -0.0001382900000000 ] - [ 0.0014253800000000, 0.0058443500000000, -0.0058606000000000 ] - [ 0.0000504600000000, 0.0009382300000000, -0.0000749900000000 ] - [ -0.0000487200000000, -0.0012206700000000, -0.0001062700000000 ] - [ 0.0000241100000000, -0.0006567100000000, 0.0000517400000000 ] - [ 0.0024227900000000, -0.0176996100000000, 0.0074046900000000 ] - [ -0.0000179100000000, -0.0002560300000000, 0.0002808600000000 ] - [ -0.0000225200000000, 0.0003088800000000, 0.0001732200000000 ] - [ 0.0000008100000000, 0.0000945200000000, 0.0001689600000000 ] - [ 0.0001259000000000, 0.0000000900000000, -0.0001930800000000 ] - [ -0.0008840000000000, 0.0016822600000000, 0.0005488700000000 ] - [ -0.0001173300000000, 0.0000005900000000, -0.0001433700000000 ] - [ 0.0013812600000000, 0.0016522300000000, -0.0008204200000000 ] - [ 0.0001572200000000, 0.0000109400000000, 0.0000164300000000 ] - [ 0.0000314700000000, 0.0000589300000000, 0.0001217900000000 ] - [ 0.0000121000000000, 0.0002652700000000, 0.0003109900000000 ] - [ -0.0000009800000000, 0.0001810600000000, 0.0002588200000000 ] - [ -0.0000406500000000, -0.0001621400000000, -0.0001667800000000 ] - [ 0.0005052100000000, 0.0005224500000000, -0.0015138500000000 ] - [ -0.0000299300000000, 0.0002284300000000, -0.0002844300000000 ] - [ -0.0000361800000000, 0.0002722700000000, -0.0002198000000000 ] - [ -0.0022066300000000, 0.0007236700000000, 0.0007233400000000 ] - [ -0.0030462000000000, 0.0002761400000000, 0.0003376600000000 ] - [ -0.0030923600000000, 0.0006090600000000, 0.0001546700000000 ] - [ -0.0025268900000000, 0.0005064100000000, 0.0002779600000000 ] - [ 0.0017360800000000, -0.0008978900000000, 0.0011064100000000 ] - [ 0.0030766700000000, -0.0001165200000000, -0.0002590300000000 ] - [ 0.0027315300000000, 0.0007305000000000, -0.0003549100000000 ] - [ 0.0027130500000000, 0.0005802300000000, -0.0003766500000000 ] - [ 0.0033007600000000, 0.0001475600000000, -0.0017134700000000 ] - [ 0.0027357200000000, -0.0004237500000000, -0.0002417900000000 ] - [ 0.0029797800000000, -0.0000408100000000, -0.0001959700000000 ] - [ 0.0029535200000000, -0.0001167600000000, -0.0003066900000000 ] - [ -0.0026472700000000, -0.0006238500000000, 0.0004008400000000 ] - [ -0.0033776800000000, -0.0000292900000000, -0.0017281800000000 ] - [ -0.0029448600000000, -0.0001366600000000, 0.0002919600000000 ] - [ -0.0029602800000000, 0.0000067900000000, 0.0003865400000000 ] - [ -0.0005311700000000, 0.0005857900000000, 0.0016518300000000 ] - [ -0.0004610000000000, 0.0004713400000000, 0.0010263300000000 ] - [ -0.0004807100000000, 0.0009690100000000, 0.0010069400000000 ] - [ -0.0005349000000000, 0.0008479500000000, 0.0011350400000000 ] - [ 0.0002634900000000, 0.0003109600000000, -0.0013551100000000 ] - [ 0.0003051700000000, 0.0001512500000000, 0.0012942900000000 ] - [ 0.0005258700000000, 0.0008320800000000, -0.0011285700000000 ] - [ 0.0005417100000000, 0.0011313300000000, -0.0011520300000000 ] - [ -0.0006384600000000, -0.0006742300000000, -0.0017761000000000 ] - [ 0.0008262500000000, -0.0011057000000000, -0.0012263500000000 ] - [ 0.0003991000000000, -0.0002629700000000, -0.0012389500000000 ] - [ 0.0002400200000000, -0.0001448400000000, -0.0012180700000000 ] - [ 0.0016212900000000, 0.0009468100000000, -0.0003423200000000 ] - [ -0.0007310600000000, -0.0008472800000000, 0.0010725000000000 ] - [ -0.0004585300000000, 0.0000895600000000, 0.0014618300000000 ] - [ -0.0002557500000000, -0.0003544300000000, 0.0013068200000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0020229900000000, -0.0052364600000000, 0.0005968700000000 ] - [ -0.0000638000000000, -0.0002711200000000, 0.0004980000000000 ] - [ 0.0000723400000000, 0.0005378600000000, 0.0005710800000000 ] - [ -0.0001682000000000, -0.0000343900000000, 0.0003720900000000 ] - [ 0.0004282000000000, -0.0008209400000000, -0.0003351700000000 ] - [ 0.0019460700000000, -0.0019742700000000, -0.0002019100000000 ] - [ 0.0000501100000000, 0.0001047900000000, -0.0004186200000000 ] - [ 0.0002627900000000, 0.0003970900000000, -0.0003839000000000 ] - [ 0.0001244800000000, 0.0001969200000000, -0.0002793300000000 ] - [ 0.0000892500000000, 0.0004054900000000, -0.0006535300000000 ] - [ 0.0000415500000000, 0.0003594100000000, -0.0006293700000000 ] - [ 0.0000733000000000, 0.0004067100000000, -0.0003292900000000 ] - [ 0.0000373100000000, -0.0003387800000000, 0.0004938900000000 ] - [ -0.0001382000000000, -0.0004481300000000, 0.0002763200000000 ] - [ -0.0000782500000000, 0.0004821100000000, 0.0004254600000000 ] - [ -0.0001149400000000, 0.0004488700000000, 0.0004270600000000 ] - [ -0.0001498100000000, 0.0001008400000000, 0.0000383500000000 ] - [ 0.0003889900000000, 0.0001473800000000, 0.0003286300000000 ] - [ 0.0004152200000000, 0.0002735400000000, -0.0000722200000000 ] - [ -0.0002805300000000, 0.0003697200000000, -0.0001912000000000 ] - [ -0.0003489200000000, -0.0012770500000000, -0.0012146100000000 ] - [ -0.0000416200000000, -0.0003877100000000, -0.0001648100000000 ] - [ -0.0000111700000000, 0.0003667900000000, -0.0000198400000000 ] - [ -0.0000284500000000, 0.0002829900000000, 0.0000090200000000 ] - [ 0.0012242000000000, 0.0001687100000000, -0.0010941600000000 ] - [ -0.0005381100000000, 0.0004652500000000, -0.0002541100000000 ] - [ -0.0005234900000000, 0.0006713600000000, 0.0010398500000000 ] - [ 0.0004204000000000, 0.0005110000000000, 0.0001373000000000 ] - [ -0.0014496900000000, -0.0059259000000000, 0.0059271100000000 ] - [ -0.0000520400000000, -0.0009390000000000, 0.0000740600000000 ] - [ 0.0000494500000000, 0.0012238200000000, 0.0001080400000000 ] - [ -0.0000236800000000, 0.0006585000000000, -0.0000519100000000 ] - [ -0.0024634200000000, 0.0179230700000000, -0.0070665400000000 ] - [ 0.0000480300000000, 0.0001354800000000, 0.0001471200000000 ] - [ 0.0000534400000000, -0.0004315100000000, 0.0002539800000000 ] - [ 0.0000291800000000, -0.0002165600000000, 0.0002593500000000 ] - [ -0.0001564200000000, -0.0001212200000000, -0.0002330500000000 ] - [ 0.0008397300000000, -0.0017758900000000, -0.0009716200000000 ] - [ 0.0000875600000000, -0.0001207700000000, -0.0002838700000000 ] - [ -0.0014334000000000, -0.0018060300000000, 0.0004000100000000 ] - [ -0.0001291800000000, 0.0001122200000000, 0.0004141800000000 ] - [ 0.0000001900000000, 0.0000626000000000, 0.0003060000000000 ] - [ 0.0000172900000000, -0.0001452900000000, 0.0001164600000000 ] - [ 0.0000316400000000, -0.0000606900000000, 0.0001683600000000 ] - [ 0.0000114800000000, 0.0002847200000000, -0.0002606500000000 ] - [ -0.0005490500000000, -0.0004036000000000, 0.0011217200000000 ] - [ 0.0000006200000000, -0.0001073000000000, -0.0001431700000000 ] - [ 0.0000050400000000, -0.0001505600000000, -0.0002083400000000 ] - [ -0.0034897600000000, -0.0000841900000000, -0.0000596800000000 ] - [ -0.0026559700000000, 0.0003590500000000, 0.0003244400000000 ] - [ -0.0026038800000000, 0.0000272900000000, 0.0005087000000000 ] - [ -0.0031753500000000, 0.0001311100000000, 0.0003841600000000 ] - [ 0.0039572000000000, 0.0015488600000000, -0.0017679500000000 ] - [ 0.0026260300000000, 0.0007557100000000, -0.0004019500000000 ] - [ 0.0029688800000000, -0.0000938700000000, -0.0003058800000000 ] - [ 0.0029874500000000, 0.0000566000000000, -0.0002853200000000 ] - [ 0.0023970600000000, -0.0007861300000000, 0.0010651200000000 ] - [ 0.0029655300000000, -0.0002113700000000, -0.0004189400000000 ] - [ 0.0027206900000000, -0.0005969700000000, -0.0004653500000000 ] - [ 0.0027462200000000, -0.0005205600000000, -0.0003549000000000 ] - [ -0.0030532300000000, -0.0000134800000000, 0.0002607800000000 ] - [ -0.0023218300000000, -0.0006139000000000, 0.0023797300000000 ] - [ -0.0027547200000000, -0.0005008600000000, 0.0003698200000000 ] - [ -0.0027408100000000, -0.0006437000000000, 0.0002734900000000 ] - [ -0.0003358500000000, 0.0006061400000000, 0.0007438600000000 ] - [ -0.0004044100000000, 0.0007202300000000, 0.0013690200000000 ] - [ -0.0003856700000000, 0.0002229700000000, 0.0013889200000000 ] - [ -0.0003314400000000, 0.0003438500000000, 0.0012596800000000 ] - [ 0.0006041100000000, 0.0008836000000000, -0.0010377100000000 ] - [ 0.0005613200000000, 0.0010486000000000, -0.0037061700000000 ] - [ 0.0003412600000000, 0.0003596800000000, -0.0012657300000000 ] - [ 0.0003242400000000, 0.0000596200000000, -0.0012432300000000 ] - [ 0.0015084500000000, -0.0005123900000000, -0.0006170600000000 ] - [ 0.0000382500000000, -0.0000817200000000, -0.0011692400000000 ] - [ 0.0004684900000000, -0.0009305300000000, -0.0011547100000000 ] - [ 0.0006255600000000, -0.0010479800000000, -0.0011762500000000 ] - [ -0.0024626700000000, -0.0021232300000000, 0.0027139100000000 ] - [ -0.0001347300000000, -0.0003448500000000, 0.0013219400000000 ] - [ -0.0004075600000000, -0.0012836500000000, 0.0009306800000000 ] - [ -0.0006113200000000, -0.0008379500000000, 0.0010867200000000 ]- atom: 33 displacement: [ -0.0054697088384472, 0.0000000000000000, 0.0083715163036700 ] forces: - [ -0.0021450700000000, 0.0019835700000000, 0.0019331000000000 ] - [ 0.0002922900000000, -0.0001022100000000, 0.0005561100000000 ] - [ -0.0005758200000000, -0.0000324100000000, 0.0010430500000000 ] - [ 0.0000532600000000, -0.0001496800000000, 0.0004416200000000 ] - [ 0.0006455000000000, 0.0000152200000000, 0.0004830600000000 ] - [ -0.0009018100000000, -0.0000505900000000, 0.0007543500000000 ] - [ 0.0001582900000000, -0.0001745300000000, -0.0003145300000000 ] - [ 0.0001712400000000, 0.0000559900000000, -0.0002635700000000 ] - [ -0.0000830800000000, 0.0000342600000000, -0.0007362100000000 ] - [ -0.0000247100000000, 0.0010693800000000, -0.0009259600000000 ] - [ -0.0001884800000000, 0.0004682100000000, -0.0008358900000000 ] - [ 0.0003735000000000, -0.0003779900000000, -0.0009573800000000 ] - [ 0.0011538400000000, -0.0000628900000000, -0.0006391100000000 ] - [ -0.0009480600000000, 0.0000681900000000, -0.0000403600000000 ] - [ 0.0000230200000000, 0.0002793500000000, 0.0002438800000000 ] - [ -0.0002150300000000, 0.0002246500000000, 0.0003812100000000 ] - [ 0.0004922500000000, -0.0007610500000000, -0.0002605200000000 ] - [ -0.0005802100000000, -0.0002071100000000, 0.0006206000000000 ] - [ 0.0005938000000000, 0.0003874100000000, -0.0001929000000000 ] - [ -0.0002917800000000, 0.0004170300000000, 0.0004688400000000 ] - [ -0.0004792000000000, 0.0000022400000000, 0.0008175700000000 ] - [ 0.0001180900000000, -0.0003202000000000, -0.0010189700000000 ] - [ -0.0001481800000000, 0.0000647100000000, 0.0000466100000000 ] - [ 0.0001397900000000, 0.0000820800000000, -0.0000992800000000 ] - [ 0.0018758500000000, 0.0020315200000000, -0.0013354500000000 ] - [ -0.0008495200000000, 0.0001759200000000, -0.0002837400000000 ] - [ 0.0013900900000000, -0.0013167300000000, -0.0007778000000000 ] - [ -0.0008816200000000, 0.0001437800000000, -0.0001965700000000 ] - [ -0.0142610900000000, -0.0049447800000000, 0.0334171100000000 ] - [ 0.0009316500000000, -0.0003493200000000, -0.0000566100000000 ] - [ -0.0001797100000000, 0.0000402600000000, 0.0001882800000000 ] - [ 0.0001599000000000, 0.0001499100000000, -0.0000008800000000 ] - [ 0.0240827200000000, 0.0044409100000000, -0.0528317100000000 ] - [ -0.0003231700000000, 0.0000134700000000, 0.0002136200000000 ] - [ 0.0002113600000000, -0.0000734500000000, -0.0000744200000000 ] - [ -0.0000580200000000, -0.0000904000000000, 0.0002229800000000 ] - [ -0.0001003200000000, -0.0001751300000000, -0.0004326800000000 ] - [ -0.0002347700000000, 0.0012171400000000, -0.0003018400000000 ] - [ -0.0000455100000000, 0.0000000100000000, -0.0003965200000000 ] - [ -0.0004711000000000, -0.0011645900000000, -0.0004607000000000 ] - [ -0.0006017100000000, 0.0003032100000000, 0.0013271800000000 ] - [ 0.0003667900000000, 0.0001460200000000, 0.0004085300000000 ] - [ -0.0004454500000000, -0.0000209200000000, 0.0008407700000000 ] - [ 0.0001802700000000, 0.0000136000000000, 0.0003208000000000 ] - [ 0.0001767000000000, 0.0001137700000000, 0.0001942800000000 ] - [ -0.0029332300000000, -0.0013248600000000, 0.0076683600000000 ] - [ 0.0000426200000000, 0.0000097400000000, -0.0001547100000000 ] - [ -0.0000833300000000, 0.0000672600000000, -0.0000613100000000 ] - [ -0.0019065400000000, 0.0010542200000000, 0.0002876800000000 ] - [ -0.0034019300000000, 0.0002272700000000, 0.0007031500000000 ] - [ -0.0025254300000000, 0.0002433400000000, 0.0003135800000000 ] - [ -0.0033408800000000, -0.0000265400000000, 0.0003806200000000 ] - [ -0.0024036000000000, 0.0022971200000000, 0.0011315300000000 ] - [ 0.0023818900000000, 0.0003096900000000, -0.0009402600000000 ] - [ 0.0028541500000000, 0.0001007000000000, -0.0003316300000000 ] - [ 0.0028472700000000, 0.0003093600000000, -0.0004039000000000 ] - [ 0.0019718900000000, -0.0024698900000000, 0.0020387600000000 ] - [ 0.0030835000000000, -0.0001065100000000, 0.0001905600000000 ] - [ 0.0029055100000000, -0.0001194500000000, -0.0002334900000000 ] - [ 0.0029275400000000, -0.0003600000000000, -0.0002332000000000 ] - [ -0.0034977800000000, -0.0003005500000000, 0.0005196400000000 ] - [ -0.0000459500000000, -0.0023463600000000, 0.0014785400000000 ] - [ -0.0029510600000000, -0.0003020500000000, 0.0004100900000000 ] - [ -0.0027321800000000, -0.0001848800000000, 0.0002146600000000 ] - [ -0.0013999700000000, 0.0020468600000000, 0.0024324400000000 ] - [ -0.0000257400000000, 0.0002864800000000, 0.0016169200000000 ] - [ -0.0004192500000000, 0.0001106400000000, 0.0013994600000000 ] - [ -0.0003524000000000, 0.0005764600000000, 0.0012735800000000 ] - [ 0.0000488000000000, 0.0007069700000000, -0.0008666400000000 ] - [ 0.0022097700000000, 0.0039000100000000, 0.0019041800000000 ] - [ 0.0003484100000000, 0.0005215000000000, -0.0011554000000000 ] - [ 0.0004821700000000, 0.0002959600000000, -0.0012626900000000 ] - [ 0.0015226300000000, -0.0010183700000000, -0.0013269100000000 ] - [ -0.0011184900000000, -0.0013471300000000, -0.0002526900000000 ] - [ 0.0005526300000000, -0.0006367500000000, -0.0012158200000000 ] - [ 0.0002131100000000, -0.0004179100000000, -0.0011740300000000 ] - [ -0.0024145200000000, -0.0041732900000000, 0.0009275100000000 ] - [ -0.0005105000000000, -0.0005159800000000, 0.0010413500000000 ] - [ -0.0003540200000000, -0.0002776400000000, 0.0010989000000000 ] - [ -0.0005318700000000, -0.0007032700000000, 0.0010912600000000 ]- atom: 33 displacement: [ 0.0054697088384472, 0.0000000000000000, -0.0083715163036700 ] forces: - [ 0.0019313300000000, -0.0023722800000000, -0.0010627700000000 ] - [ -0.0005092900000000, -0.0002595800000000, 0.0003011800000000 ] - [ 0.0003599100000000, -0.0003284300000000, -0.0001894700000000 ] - [ -0.0002704300000000, -0.0002140300000000, 0.0004147800000000 ] - [ -0.0004191500000000, -0.0003728800000000, -0.0013460000000000 ] - [ 0.0010222900000000, -0.0002642500000000, -0.0016189200000000 ] - [ 0.0000602300000000, -0.0001870600000000, -0.0005420200000000 ] - [ 0.0000452000000000, -0.0004189700000000, -0.0005925700000000 ] - [ 0.0002981300000000, 0.0003274000000000, -0.0001193800000000 ] - [ 0.0002470500000000, -0.0007143800000000, 0.0000705900000000 ] - [ 0.0004041500000000, -0.0001042800000000, -0.0000199300000000 ] - [ -0.0001548600000000, 0.0007427700000000, 0.0001019800000000 ] - [ -0.0013789800000000, 0.0004265500000000, 0.0014944500000000 ] - [ 0.0007344700000000, 0.0002935600000000, 0.0008973700000000 ] - [ -0.0002408600000000, 0.0000796500000000, 0.0006114700000000 ] - [ -0.0000022600000000, 0.0001350500000000, 0.0004744800000000 ] - [ -0.0004926100000000, 0.0007651000000000, 0.0002588100000000 ] - [ 0.0005799400000000, 0.0002045900000000, -0.0006257700000000 ] - [ -0.0005951600000000, -0.0003894500000000, 0.0001915300000000 ] - [ 0.0002921900000000, -0.0004182000000000, -0.0004704400000000 ] - [ 0.0005233800000000, 0.0000197700000000, -0.0007065300000000 ] - [ -0.0001119400000000, 0.0003215200000000, 0.0010259000000000 ] - [ 0.0001474200000000, -0.0000661600000000, -0.0000459600000000 ] - [ -0.0001388400000000, -0.0000827300000000, 0.0000989600000000 ] - [ -0.0018806000000000, -0.0020176400000000, 0.0013499300000000 ] - [ 0.0008626400000000, -0.0001884000000000, 0.0002906500000000 ] - [ -0.0013931800000000, 0.0013064200000000, 0.0007897400000000 ] - [ 0.0008910100000000, -0.0001423700000000, 0.0001983200000000 ] - [ 0.0149169200000000, 0.0053738800000000, -0.0353275700000000 ] - [ -0.0009424300000000, 0.0003531200000000, 0.0000533100000000 ] - [ 0.0001802400000000, -0.0000450200000000, -0.0001915400000000 ] - [ -0.0001615000000000, -0.0001520200000000, 0.0000000800000000 ] - [ -0.0247363000000000, -0.0050066300000000, 0.0551582000000000 ] - [ 0.0003541300000000, -0.0001348300000000, 0.0002114700000000 ] - [ -0.0001808300000000, -0.0000472600000000, 0.0004999300000000 ] - [ 0.0000887800000000, -0.0000308100000000, 0.0002022900000000 ] - [ 0.0000686300000000, 0.0000546000000000, 0.0000101400000000 ] - [ 0.0002098000000000, -0.0013432700000000, -0.0001305000000000 ] - [ 0.0000131500000000, -0.0001203400000000, -0.0000257900000000 ] - [ 0.0004520200000000, 0.0010510900000000, 0.0000234400000000 ] - [ 0.0006329700000000, -0.0001858000000000, -0.0009055200000000 ] - [ -0.0003351400000000, -0.0000254300000000, 0.0000131500000000 ] - [ 0.0004776500000000, 0.0001442400000000, -0.0004175400000000 ] - [ -0.0001496200000000, 0.0001067600000000, 0.0001022800000000 ] - [ -0.0002050500000000, 0.0000071800000000, -0.0006201200000000 ] - [ 0.0029393600000000, 0.0014586700000000, -0.0081838500000000 ] - [ -0.0000721600000000, 0.0001114600000000, -0.0002711700000000 ] - [ 0.0000511100000000, 0.0000544200000000, -0.0003634900000000 ] - [ -0.0037976500000000, -0.0004246300000000, 0.0003691000000000 ] - [ -0.0022957200000000, 0.0004149300000000, -0.0000451700000000 ] - [ -0.0031729700000000, 0.0003982000000000, 0.0003459300000000 ] - [ -0.0023564500000000, 0.0006637600000000, 0.0002789500000000 ] - [ 0.0081706000000000, -0.0016861000000000, -0.0018100200000000 ] - [ 0.0033270700000000, 0.0003279100000000, 0.0002814700000000 ] - [ 0.0028435800000000, 0.0005397600000000, -0.0003290800000000 ] - [ 0.0028515700000000, 0.0003298000000000, -0.0002583400000000 ] - [ 0.0037289300000000, 0.0018061900000000, -0.0026735000000000 ] - [ 0.0026079700000000, -0.0005343600000000, -0.0008548400000000 ] - [ 0.0027955100000000, -0.0005178600000000, -0.0004296000000000 ] - [ 0.0027682800000000, -0.0002786800000000, -0.0004297800000000 ] - [ -0.0021957700000000, -0.0003391700000000, 0.0001445200000000 ] - [ -0.0056762300000000, 0.0017166900000000, -0.0008104700000000 ] - [ -0.0027461500000000, -0.0003376500000000, 0.0002521100000000 ] - [ -0.0029672300000000, -0.0004535300000000, 0.0004472700000000 ] - [ 0.0005301800000000, -0.0008371600000000, -0.0000298700000000 ] - [ -0.0008464900000000, 0.0009105400000000, 0.0007747000000000 ] - [ -0.0004474800000000, 0.0010834100000000, 0.0009924000000000 ] - [ -0.0005175400000000, 0.0006207700000000, 0.0011188700000000 ] - [ 0.0008234200000000, 0.0004895900000000, -0.0015255700000000 ] - [ -0.0013628100000000, -0.0027373100000000, -0.0043188000000000 ] - [ 0.0005211200000000, 0.0006752700000000, -0.0012376500000000 ] - [ 0.0003852400000000, 0.0009014900000000, -0.0011306300000000 ] - [ -0.0006784400000000, -0.0001633800000000, -0.0010815700000000 ] - [ 0.0019731100000000, 0.0001416300000000, -0.0021377600000000 ] - [ 0.0003149100000000, -0.0005590400000000, -0.0011777100000000 ] - [ 0.0006540700000000, -0.0007754800000000, -0.0012219300000000 ] - [ 0.0015577200000000, 0.0030045500000000, 0.0014767500000000 ] - [ -0.0003562500000000, -0.0006799800000000, 0.0013522800000000 ] - [ -0.0005151000000000, -0.0009140300000000, 0.0012977600000000 ] - [ -0.0003339400000000, -0.0004914000000000, 0.0013026200000000 ]- atom: 49 displacement: [ 0.0099999980744458, 0.0000000000000000, 0.0000062057295842 ] forces: - [ 0.0000760200000000, -0.0005644400000000, 0.0004285700000000 ] - [ -0.0002335300000000, -0.0002101000000000, 0.0004345800000000 ] - [ 0.0015033100000000, -0.0002601100000000, 0.0010379400000000 ] - [ -0.0012087400000000, -0.0002825000000000, 0.0007094900000000 ] - [ 0.0016167400000000, 0.0005999500000000, 0.0000284600000000 ] - [ -0.0004531400000000, -0.0003196100000000, -0.0006632900000000 ] - [ 0.0001518600000000, -0.0005341900000000, -0.0001505400000000 ] - [ -0.0000071000000000, -0.0002138100000000, -0.0005323400000000 ] - [ 0.0004118600000000, 0.0009889000000000, 0.0017824200000000 ] - [ -0.0007677000000000, 0.0004810900000000, -0.0012867600000000 ] - [ 0.0002249100000000, 0.0000021100000000, -0.0003349800000000 ] - [ 0.0000141600000000, 0.0000339500000000, -0.0005257600000000 ] - [ -0.0002891200000000, -0.0001453100000000, 0.0007984800000000 ] - [ 0.0003009900000000, 0.0006034100000000, -0.0000960600000000 ] - [ -0.0003257600000000, 0.0003839000000000, 0.0007512100000000 ] - [ 0.0000366300000000, -0.0003689700000000, -0.0000530000000000 ] - [ 0.0000296300000000, -0.0001444000000000, 0.0000572200000000 ] - [ -0.0000562900000000, -0.0001424400000000, -0.0000696800000000 ] - [ 0.0005040100000000, 0.0001526100000000, 0.0007695900000000 ] - [ -0.0002399700000000, 0.0002117100000000, -0.0007545400000000 ] - [ 0.0019209500000000, 0.0028335300000000, -0.0008385700000000 ] - [ -0.0007771000000000, 0.0004275800000000, 0.0001504600000000 ] - [ 0.0006523600000000, 0.0001856400000000, -0.0001471600000000 ] - [ -0.0005476900000000, -0.0007664600000000, 0.0002380100000000 ] - [ -0.0005339900000000, -0.0004363600000000, -0.0000713000000000 ] - [ 0.0005069500000000, -0.0006636900000000, 0.0001649600000000 ] - [ -0.0034583000000000, 0.0014036400000000, 0.0000627700000000 ] - [ 0.0331760000000000, 0.0181769400000000, 0.0081838200000000 ] - [ -0.0001755400000000, -0.0003515100000000, -0.0017267000000000 ] - [ -0.0003872300000000, 0.0000704700000000, 0.0012382300000000 ] - [ 0.0000798500000000, -0.0002710000000000, -0.0005404500000000 ] - [ -0.0000602900000000, -0.0002292100000000, 0.0004469100000000 ] - [ 0.0002331600000000, 0.0005785900000000, 0.0014823400000000 ] - [ 0.0002960600000000, -0.0002554600000000, -0.0002640400000000 ] - [ -0.0001161200000000, -0.0003048500000000, 0.0005147500000000 ] - [ 0.0002064500000000, 0.0002642200000000, -0.0002502900000000 ] - [ 0.0039700300000000, 0.0010585800000000, -0.0039629700000000 ] - [ 0.0014665800000000, -0.0002838500000000, 0.0001904400000000 ] - [ -0.0000653000000000, 0.0000589400000000, -0.0002389700000000 ] - [ 0.0000686800000000, 0.0000770700000000, -0.0001613400000000 ] - [ 0.0001250100000000, 0.0001554600000000, 0.0001633100000000 ] - [ -0.0000839800000000, 0.0001704000000000, 0.0002880800000000 ] - [ 0.0005974800000000, -0.0001424100000000, -0.0001822900000000 ] - [ -0.0013626900000000, 0.0005854800000000, 0.0026826400000000 ] - [ -0.0004316100000000, 0.0005150600000000, -0.0015441800000000 ] - [ 0.0003238300000000, -0.0000546500000000, 0.0002952900000000 ] - [ -0.0001764400000000, 0.0001902600000000, -0.0002539700000000 ] - [ 0.0001143600000000, 0.0001648800000000, -0.0000326300000000 ] - [ -0.0540061600000000, -0.0275233200000000, -0.0112728500000000 ] - [ -0.0015956800000000, 0.0004063100000000, 0.0004051400000000 ] - [ -0.0029874400000000, 0.0005311100000000, 0.0003329400000000 ] - [ -0.0025856500000000, 0.0005001700000000, 0.0003563300000000 ] - [ 0.0026381300000000, 0.0004587600000000, -0.0002604500000000 ] - [ 0.0029354200000000, 0.0003634800000000, -0.0004011500000000 ] - [ 0.0026379700000000, 0.0002993100000000, -0.0004544400000000 ] - [ 0.0029358100000000, 0.0003416000000000, -0.0001962500000000 ] - [ 0.0030888000000000, 0.0001580700000000, -0.0003711600000000 ] - [ 0.0028356500000000, -0.0004891400000000, -0.0003377000000000 ] - [ 0.0043784700000000, -0.0018874900000000, -0.0010453800000000 ] - [ 0.0093434900000000, 0.0034788000000000, 0.0015131600000000 ] - [ -0.0028371900000000, -0.0004592200000000, -0.0001524200000000 ] - [ -0.0025510100000000, -0.0005488300000000, 0.0009185100000000 ] - [ -0.0029329000000000, -0.0002205300000000, 0.0002281600000000 ] - [ -0.0028540800000000, -0.0002029700000000, 0.0004359600000000 ] - [ 0.0024043100000000, 0.0005040400000000, 0.0003454600000000 ] - [ 0.0031299200000000, -0.0016250900000000, 0.0033914900000000 ] - [ -0.0004104600000000, 0.0005675800000000, 0.0011671600000000 ] - [ -0.0005832200000000, 0.0011388300000000, 0.0011563300000000 ] - [ 0.0004371900000000, 0.0006587800000000, -0.0013236200000000 ] - [ 0.0005614300000000, 0.0008304500000000, -0.0009111900000000 ] - [ 0.0003414600000000, 0.0005405200000000, -0.0015765400000000 ] - [ 0.0006277100000000, 0.0006923400000000, -0.0006802400000000 ] - [ -0.0002568700000000, -0.0003377400000000, -0.0012763400000000 ] - [ 0.0006574500000000, -0.0004785000000000, -0.0011895000000000 ] - [ -0.0014268000000000, 0.0020173200000000, -0.0019456100000000 ] - [ 0.0012881800000000, -0.0011280600000000, -0.0010656700000000 ] - [ -0.0010493700000000, -0.0002822600000000, 0.0024472500000000 ] - [ -0.0002287700000000, -0.0008671800000000, 0.0010809700000000 ] - [ -0.0004385900000000, -0.0004303900000000, 0.0012513900000000 ] - [ -0.0003474800000000, -0.0004358200000000, 0.0012120500000000 ]- atom: 49 displacement: [ -0.0099999980744458, 0.0000000000000000, -0.0000062057295842 ] forces: - [ -0.0002968500000000, 0.0002008700000000, 0.0004258200000000 ] - [ 0.0000168000000000, -0.0001526900000000, 0.0004216500000000 ] - [ -0.0017362600000000, -0.0000581300000000, -0.0002215900000000 ] - [ 0.0009879500000000, -0.0000800300000000, 0.0001496000000000 ] - [ -0.0013643200000000, -0.0009842100000000, -0.0009185300000000 ] - [ 0.0006711700000000, -0.0000378500000000, -0.0001901700000000 ] - [ 0.0000666600000000, 0.0001732300000000, -0.0007061700000000 ] - [ 0.0002237500000000, -0.0001478300000000, -0.0003224400000000 ] - [ -0.0002065800000000, -0.0006227100000000, -0.0026313400000000 ] - [ 0.0009821100000000, -0.0001160500000000, 0.0004239400000000 ] - [ -0.0000083500000000, 0.0003589800000000, -0.0005206000000000 ] - [ 0.0002036200000000, 0.0003273900000000, -0.0003299800000000 ] - [ 0.0000712200000000, 0.0005081700000000, 0.0000543600000000 ] - [ -0.0005140800000000, -0.0002420900000000, 0.0009522200000000 ] - [ 0.0001081200000000, -0.0000249800000000, 0.0001030000000000 ] - [ -0.0002518000000000, 0.0007279800000000, 0.0009067400000000 ] - [ -0.0000296400000000, 0.0001430100000000, -0.0000581200000000 ] - [ 0.0000562300000000, 0.0001417100000000, 0.0000706000000000 ] - [ -0.0004995700000000, -0.0001506200000000, -0.0007705100000000 ] - [ 0.0002404000000000, -0.0002113800000000, 0.0007574700000000 ] - [ -0.0019510100000000, -0.0029396900000000, 0.0008662800000000 ] - [ 0.0007763200000000, -0.0004239200000000, -0.0001493000000000 ] - [ -0.0006548200000000, -0.0001866000000000, 0.0001479100000000 ] - [ 0.0005467100000000, 0.0007603500000000, -0.0002368200000000 ] - [ 0.0005319400000000, 0.0004348800000000, 0.0000702900000000 ] - [ -0.0004980500000000, 0.0006506600000000, -0.0001592100000000 ] - [ 0.0034617200000000, -0.0014104400000000, -0.0000649200000000 ] - [ -0.0319233800000000, -0.0172000200000000, -0.0077050500000000 ] - [ 0.0001642300000000, 0.0003413100000000, 0.0017206300000000 ] - [ 0.0003836300000000, -0.0000688400000000, -0.0012285200000000 ] - [ -0.0000817800000000, 0.0002688300000000, 0.0005373200000000 ] - [ 0.0000591400000000, 0.0002258700000000, -0.0004443600000000 ] - [ -0.0002014100000000, -0.0007048300000000, -0.0010615300000000 ] - [ -0.0002672700000000, 0.0001342300000000, 0.0006894700000000 ] - [ 0.0001468900000000, 0.0001834800000000, -0.0000877800000000 ] - [ -0.0001771600000000, -0.0003835700000000, 0.0006753200000000 ] - [ -0.0039502500000000, -0.0011620500000000, 0.0034915100000000 ] - [ -0.0015084900000000, 0.0001658700000000, -0.0006240200000000 ] - [ 0.0000334500000000, -0.0001781500000000, -0.0001860700000000 ] - [ -0.0000990400000000, -0.0001973100000000, -0.0002660400000000 ] - [ -0.0000956400000000, -0.0000340600000000, 0.0002643900000000 ] - [ 0.0001146000000000, -0.0000485100000000, 0.0001366500000000 ] - [ -0.0005676200000000, 0.0002633500000000, 0.0006124200000000 ] - [ 0.0013725900000000, -0.0004735600000000, -0.0022583200000000 ] - [ 0.0004071200000000, -0.0003871700000000, 0.0010990900000000 ] - [ -0.0003549100000000, 0.0001754200000000, -0.0007163100000000 ] - [ 0.0001471800000000, -0.0000683500000000, -0.0001740300000000 ] - [ -0.0001457300000000, -0.0000419300000000, -0.0003924300000000 ] - [ 0.0470246300000000, 0.0272381300000000, 0.0114718800000000 ] - [ -0.0041047700000000, 0.0002300200000000, 0.0002554100000000 ] - [ -0.0027098200000000, 0.0001087400000000, 0.0003287100000000 ] - [ -0.0031134100000000, 0.0001388000000000, 0.0003051200000000 ] - [ 0.0030620800000000, 0.0001810500000000, -0.0003982000000000 ] - [ 0.0027632000000000, 0.0002747100000000, -0.0002619500000000 ] - [ 0.0030613300000000, 0.0003369100000000, -0.0002048500000000 ] - [ 0.0027636200000000, 0.0002967900000000, -0.0004666700000000 ] - [ 0.0026125500000000, -0.0007952400000000, -0.0002904100000000 ] - [ 0.0028608700000000, -0.0001490400000000, -0.0003244100000000 ] - [ 0.0013132100000000, 0.0012673200000000, 0.0003926100000000 ] - [ -0.0035817400000000, -0.0040903800000000, -0.0021623800000000 ] - [ -0.0028611700000000, -0.0001802700000000, 0.0008151400000000 ] - [ -0.0031470400000000, -0.0000903400000000, -0.0002560200000000 ] - [ -0.0027669900000000, -0.0004165000000000, 0.0004336900000000 ] - [ -0.0028470600000000, -0.0004335000000000, 0.0002254000000000 ] - [ -0.0033067700000000, 0.0006801000000000, 0.0020662200000000 ] - [ -0.0039525300000000, 0.0027971800000000, -0.0009682300000000 ] - [ -0.0004564300000000, 0.0006272400000000, 0.0012266700000000 ] - [ -0.0002872900000000, 0.0000587200000000, 0.0012366900000000 ] - [ 0.0004313300000000, 0.0005361400000000, -0.0010701800000000 ] - [ 0.0003059400000000, 0.0003640400000000, -0.0014825400000000 ] - [ 0.0005263900000000, 0.0006534800000000, -0.0008173600000000 ] - [ 0.0002393700000000, 0.0005020300000000, -0.0017118600000000 ] - [ 0.0011170000000000, -0.0008338700000000, -0.0011203800000000 ] - [ 0.0002087200000000, -0.0007158400000000, -0.0012054900000000 ] - [ 0.0022701400000000, -0.0032215100000000, -0.0004532500000000 ] - [ -0.0004208400000000, -0.0000632100000000, -0.0013300900000000 ] - [ 0.0001926000000000, -0.0009031000000000, -0.0000224600000000 ] - [ -0.0006395100000000, -0.0003291000000000, 0.0013104700000000 ] - [ -0.0004283000000000, -0.0007610500000000, 0.0011438800000000 ] - [ -0.0005188000000000, -0.0007564300000000, 0.0011822900000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002550300000000, -0.0008311900000000, 0.0002353800000000 ] - [ -0.0000665300000000, -0.0003947600000000, 0.0004188400000000 ] - [ -0.0014202900000000, 0.0048393200000000, -0.0026304100000000 ] - [ -0.0004667300000000, -0.0000019400000000, 0.0006480300000000 ] - [ 0.0015916200000000, 0.0000746400000000, -0.0018385800000000 ] - [ -0.0002155100000000, 0.0000945600000000, -0.0004381200000000 ] - [ -0.0000768400000000, -0.0010004900000000, 0.0000987600000000 ] - [ 0.0001619400000000, -0.0004269900000000, -0.0004716600000000 ] - [ 0.0004417600000000, 0.0015214800000000, -0.0002811200000000 ] - [ -0.0000976700000000, 0.0008683300000000, -0.0007287800000000 ] - [ 0.0001175600000000, -0.0002275600000000, -0.0003491200000000 ] - [ 0.0000989400000000, -0.0001484100000000, -0.0004266100000000 ] - [ -0.0002028700000000, 0.0001004900000000, 0.0004929700000000 ] - [ 0.0002929600000000, 0.0001471900000000, 0.0006096300000000 ] - [ -0.0000728600000000, 0.0000434800000000, 0.0004180200000000 ] - [ -0.0001944700000000, -0.0003868700000000, 0.0000072700000000 ] - [ -0.0000013900000000, -0.0003383800000000, -0.0000436500000000 ] - [ -0.0000163100000000, -0.0002925300000000, 0.0000294600000000 ] - [ 0.0001612400000000, 0.0004091800000000, 0.0002740900000000 ] - [ -0.0001095100000000, 0.0003884300000000, -0.0004252000000000 ] - [ 0.0038463600000000, 0.0079744600000000, -0.0021580000000000 ] - [ 0.0000200100000000, 0.0001515100000000, -0.0000181500000000 ] - [ 0.0006052900000000, -0.0007293500000000, -0.0002017100000000 ] - [ -0.0002858000000000, -0.0006038200000000, 0.0001320300000000 ] - [ -0.0004030000000000, -0.0008960300000000, -0.0000881600000000 ] - [ 0.0009846400000000, -0.0026892700000000, 0.0006293400000000 ] - [ -0.0000224000000000, 0.0019597300000000, 0.0000068600000000 ] - [ 0.0174309900000000, 0.0155076000000000, 0.0050255800000000 ] - [ -0.0001236400000000, 0.0002783100000000, -0.0013803200000000 ] - [ -0.0003618600000000, 0.0002540100000000, 0.0011329300000000 ] - [ 0.0001029500000000, -0.0007720600000000, 0.0002306800000000 ] - [ 0.0000183800000000, -0.0005358800000000, 0.0000626500000000 ] - [ 0.0005646600000000, 0.0003417200000000, 0.0014531800000000 ] - [ -0.0000801500000000, -0.0001005900000000, 0.0000404600000000 ] - [ -0.0002195200000000, 0.0002298700000000, -0.0000312500000000 ] - [ 0.0001974900000000, 0.0001260900000000, -0.0000785600000000 ] - [ 0.0011479200000000, -0.0012883200000000, -0.0018223900000000 ] - [ -0.0000937400000000, -0.0004952600000000, -0.0002548400000000 ] - [ -0.0001349900000000, 0.0003513000000000, -0.0000314700000000 ] - [ 0.0000612200000000, 0.0002013700000000, -0.0001521600000000 ] - [ 0.0000832400000000, 0.0002427600000000, 0.0002379400000000 ] - [ -0.0000084300000000, 0.0003855700000000, 0.0000393100000000 ] - [ 0.0000459900000000, -0.0002443500000000, 0.0002111900000000 ] - [ 0.0003684100000000, 0.0003491800000000, 0.0028726000000000 ] - [ 0.0002102400000000, 0.0005294100000000, -0.0026141100000000 ] - [ -0.0000203100000000, -0.0000440600000000, 0.0000380300000000 ] - [ -0.0001441100000000, 0.0003381200000000, -0.0000605700000000 ] - [ 0.0000426500000000, 0.0002626400000000, -0.0002248000000000 ] - [ -0.0303265900000000, -0.0376011200000000, 0.0006714500000000 ] - [ -0.0027634100000000, -0.0000383900000000, 0.0003421100000000 ] - [ -0.0026391300000000, 0.0012174700000000, 0.0003803200000000 ] - [ -0.0026699700000000, 0.0006082900000000, 0.0003617500000000 ] - [ 0.0028687700000000, 0.0004573600000000, 0.0000119200000000 ] - [ 0.0028276300000000, 0.0004114900000000, -0.0004511700000000 ] - [ 0.0027121200000000, 0.0004556500000000, -0.0006959900000000 ] - [ 0.0028064400000000, 0.0004102500000000, -0.0002331000000000 ] - [ 0.0033260500000000, 0.0002546600000000, -0.0003739600000000 ] - [ 0.0026815000000000, -0.0001420500000000, -0.0003999100000000 ] - [ 0.0012694700000000, -0.0001012700000000, 0.0000843500000000 ] - [ 0.0066266700000000, 0.0024602500000000, 0.0007478800000000 ] - [ -0.0027111100000000, -0.0006138100000000, 0.0001894400000000 ] - [ -0.0026219800000000, -0.0006664200000000, 0.0004876000000000 ] - [ -0.0029480400000000, -0.0000698100000000, 0.0002956700000000 ] - [ -0.0029664000000000, -0.0000361500000000, 0.0003095600000000 ] - [ 0.0009636600000000, -0.0003287300000000, 0.0009956400000000 ] - [ -0.0014106200000000, -0.0015806600000000, 0.0010168000000000 ] - [ -0.0005474600000000, 0.0010397300000000, 0.0011155500000000 ] - [ -0.0006954700000000, 0.0016809000000000, 0.0010276000000000 ] - [ 0.0005015000000000, 0.0007795000000000, -0.0012462600000000 ] - [ 0.0005028800000000, 0.0008164400000000, -0.0010246100000000 ] - [ 0.0003980800000000, 0.0005830900000000, -0.0011703200000000 ] - [ 0.0005968100000000, 0.0006297400000000, -0.0009709200000000 ] - [ -0.0009152300000000, 0.0031053600000000, -0.0015995200000000 ] - [ 0.0004774400000000, -0.0004378800000000, -0.0012423500000000 ] - [ 0.0020892000000000, 0.0051579600000000, -0.0014984400000000 ] - [ 0.0006638000000000, -0.0008249600000000, -0.0011974600000000 ] - [ -0.0003927100000000, -0.0016476300000000, 0.0019195000000000 ] - [ -0.0005357000000000, -0.0011239700000000, 0.0009996900000000 ] - [ -0.0003370900000000, -0.0001339700000000, 0.0012772500000000 ] - [ -0.0003336100000000, -0.0002439400000000, 0.0012744700000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000373300000000, 0.0004728300000000, 0.0006281900000000 ] - [ -0.0001533800000000, 0.0000330600000000, 0.0004418600000000 ] - [ 0.0011124300000000, -0.0050884800000000, 0.0033427400000000 ] - [ 0.0002501700000000, -0.0003582300000000, 0.0002119100000000 ] - [ -0.0013667200000000, -0.0004538900000000, 0.0009685400000000 ] - [ 0.0004370200000000, -0.0004567600000000, -0.0004236200000000 ] - [ 0.0002955800000000, 0.0006413800000000, -0.0009544200000000 ] - [ 0.0000576300000000, 0.0000695500000000, -0.0003885000000000 ] - [ -0.0002303900000000, -0.0011593800000000, -0.0005636300000000 ] - [ 0.0003177100000000, -0.0005073300000000, -0.0001310900000000 ] - [ 0.0001025200000000, 0.0005911000000000, -0.0005120800000000 ] - [ 0.0001195100000000, 0.0005119800000000, -0.0004341800000000 ] - [ -0.0000165800000000, 0.0002578600000000, 0.0003679100000000 ] - [ -0.0005141600000000, 0.0002102500000000, 0.0002506200000000 ] - [ -0.0001470600000000, 0.0003183800000000, 0.0004428900000000 ] - [ -0.0000248900000000, 0.0007506400000000, 0.0008517100000000 ] - [ 0.0000010600000000, 0.0003397200000000, 0.0000447500000000 ] - [ 0.0000164200000000, 0.0002932000000000, -0.0000296300000000 ] - [ -0.0001613800000000, -0.0004078900000000, -0.0002761100000000 ] - [ 0.0001097300000000, -0.0003881600000000, 0.0004261900000000 ] - [ -0.0040841000000000, -0.0083403800000000, 0.0022813900000000 ] - [ -0.0000195500000000, -0.0001533600000000, 0.0000174500000000 ] - [ -0.0006013400000000, 0.0007320700000000, 0.0002003600000000 ] - [ 0.0002847200000000, 0.0006067600000000, -0.0001319600000000 ] - [ 0.0004056500000000, 0.0008983000000000, 0.0000885200000000 ] - [ -0.0009933200000000, 0.0027006500000000, -0.0006360400000000 ] - [ 0.0000161400000000, -0.0019597700000000, -0.0000063600000000 ] - [ -0.0169085000000000, -0.0154045200000000, -0.0048657600000000 ] - [ 0.0001209500000000, -0.0002897700000000, 0.0013881300000000 ] - [ 0.0003633800000000, -0.0002574900000000, -0.0011326600000000 ] - [ -0.0001025200000000, 0.0007780200000000, -0.0002299200000000 ] - [ -0.0000181100000000, 0.0005411800000000, -0.0000623000000000 ] - [ -0.0005488500000000, -0.0004666500000000, -0.0010177100000000 ] - [ 0.0001019200000000, -0.0000187500000000, 0.0004074100000000 ] - [ 0.0002400500000000, -0.0003523700000000, 0.0004787000000000 ] - [ -0.0001748500000000, -0.0002493000000000, 0.0005266100000000 ] - [ -0.0011861700000000, 0.0011557000000000, 0.0013848800000000 ] - [ 0.0000751300000000, 0.0003751300000000, -0.0001906800000000 ] - [ 0.0001149200000000, -0.0004726300000000, -0.0004163000000000 ] - [ -0.0000837700000000, -0.0003218800000000, -0.0002959400000000 ] - [ -0.0000626800000000, -0.0001203000000000, 0.0002093300000000 ] - [ 0.0000311900000000, -0.0002639100000000, 0.0004109100000000 ] - [ -0.0000242200000000, 0.0003647800000000, 0.0002351600000000 ] - [ -0.0003469300000000, -0.0002369700000000, -0.0024230900000000 ] - [ -0.0002324200000000, -0.0004048500000000, 0.0021801000000000 ] - [ -0.0000023800000000, 0.0001676300000000, -0.0004850000000000 ] - [ 0.0001234800000000, -0.0002173600000000, -0.0003856100000000 ] - [ -0.0000650700000000, -0.0001405400000000, -0.0002230100000000 ] - [ 0.0244022500000000, 0.0383038100000000, -0.0001944000000000 ] - [ -0.0029587400000000, 0.0006633300000000, 0.0003175200000000 ] - [ -0.0030838600000000, -0.0005956000000000, 0.0002799500000000 ] - [ -0.0030522000000000, 0.0000149200000000, 0.0002972400000000 ] - [ 0.0028511500000000, 0.0001684400000000, -0.0006736200000000 ] - [ 0.0028947700000000, 0.0002136500000000, -0.0002085900000000 ] - [ 0.0030100300000000, 0.0001658000000000, 0.0000374200000000 ] - [ 0.0029167600000000, 0.0002124000000000, -0.0004268300000000 ] - [ 0.0023930500000000, -0.0008790600000000, -0.0002853600000000 ] - [ 0.0030426300000000, -0.0004790500000000, -0.0002575900000000 ] - [ 0.0044452400000000, -0.0005167600000000, -0.0007385000000000 ] - [ -0.0009193700000000, -0.0030762000000000, -0.0014132500000000 ] - [ -0.0030120000000000, -0.0000073400000000, 0.0004708200000000 ] - [ -0.0031008600000000, 0.0000444400000000, 0.0001706500000000 ] - [ -0.0027729700000000, -0.0005544200000000, 0.0003637400000000 ] - [ -0.0027556400000000, -0.0005870000000000, 0.0003503300000000 ] - [ -0.0018190300000000, 0.0015116400000000, 0.0014030700000000 ] - [ 0.0005472500000000, 0.0027616500000000, 0.0013802800000000 ] - [ -0.0003104600000000, 0.0001357000000000, 0.0012828300000000 ] - [ -0.0001602400000000, -0.0005070100000000, 0.0013731600000000 ] - [ 0.0003576300000000, 0.0003993100000000, -0.0011517400000000 ] - [ 0.0003561600000000, 0.0003628200000000, -0.0013734300000000 ] - [ 0.0004604100000000, 0.0005907800000000, -0.0012286800000000 ] - [ 0.0002596800000000, 0.0005446200000000, -0.0014286400000000 ] - [ 0.0017917000000000, -0.0043327800000000, -0.0007963400000000 ] - [ 0.0003800500000000, -0.0007372800000000, -0.0011568400000000 ] - [ -0.0011912900000000, -0.0062410500000000, -0.0009023900000000 ] - [ 0.0001947800000000, -0.0003531500000000, -0.0012009000000000 ] - [ -0.0004629900000000, 0.0004814500000000, 0.0004965400000000 ] - [ -0.0003223500000000, -0.0000507900000000, 0.0013991500000000 ] - [ -0.0005232400000000, -0.0010427000000000, 0.0011200200000000 ] - [ -0.0005235700000000, -0.0009337800000000, 0.0011237600000000 ]- atom: 49 displacement: [ -0.0054697088384472, 0.0000000000000000, 0.0083715163036700 ] forces: - [ -0.0002140700000000, -0.0001414000000000, 0.0005026000000000 ] - [ -0.0000242900000000, -0.0001721900000000, 0.0004061400000000 ] - [ 0.0000287000000000, -0.0021765100000000, 0.0025826100000000 ] - [ 0.0007482100000000, 0.0000137200000000, 0.0003624200000000 ] - [ 0.0001964500000000, -0.0014315500000000, -0.0008380800000000 ] - [ 0.0001895500000000, -0.0001306200000000, -0.0003052700000000 ] - [ 0.0001376500000000, 0.0000370100000000, -0.0005331200000000 ] - [ 0.0000963200000000, -0.0001968400000000, -0.0003919600000000 ] - [ 0.0010190500000000, -0.0005062000000000, -0.0025266500000000 ] - [ 0.0002341900000000, 0.0001708500000000, -0.0003928400000000 ] - [ 0.0000712000000000, 0.0002661600000000, -0.0004550000000000 ] - [ 0.0001539300000000, 0.0002028300000000, -0.0004368400000000 ] - [ 0.0001480400000000, 0.0003799400000000, 0.0001210600000000 ] - [ -0.0006074500000000, 0.0002327600000000, 0.0005235100000000 ] - [ 0.0000789700000000, 0.0000544900000000, 0.0001830900000000 ] - [ -0.0003399600000000, 0.0000023900000000, 0.0006299100000000 ] - [ 0.0000965500000000, -0.0000071100000000, -0.0000758800000000 ] - [ -0.0000651600000000, 0.0000547400000000, 0.0000297100000000 ] - [ 0.0001373600000000, 0.0001618400000000, -0.0008228000000000 ] - [ -0.0001385200000000, 0.0000367200000000, -0.0001153100000000 ] - [ -0.0024060200000000, -0.0041518100000000, 0.0015121700000000 ] - [ 0.0002235400000000, -0.0000946500000000, -0.0000599600000000 ] - [ -0.0003700700000000, -0.0001760700000000, 0.0002077500000000 ] - [ 0.0002147000000000, 0.0002305300000000, -0.0000606200000000 ] - [ 0.0003121000000000, 0.0001822500000000, 0.0000757900000000 ] - [ -0.0001001900000000, 0.0001326100000000, 0.0001488100000000 ] - [ 0.0020097800000000, -0.0007200800000000, 0.0005631500000000 ] - [ -0.0104731400000000, -0.0050340400000000, 0.0011282300000000 ] - [ -0.0009893200000000, -0.0012812000000000, -0.0001522400000000 ] - [ 0.0008457000000000, 0.0001055500000000, -0.0018075100000000 ] - [ -0.0003378500000000, 0.0001981100000000, -0.0000317700000000 ] - [ 0.0002331200000000, -0.0000187300000000, -0.0004121900000000 ] - [ 0.0001958300000000, -0.0000831800000000, -0.0003022900000000 ] - [ -0.0003661600000000, 0.0000514300000000, 0.0007265800000000 ] - [ 0.0001594500000000, -0.0000761200000000, 0.0001046100000000 ] - [ -0.0001631900000000, -0.0002820000000000, 0.0004950900000000 ] - [ -0.0047401100000000, -0.0018562200000000, 0.0015645400000000 ] - [ -0.0001540600000000, 0.0000034900000000, -0.0006317200000000 ] - [ -0.0000095100000000, -0.0001053400000000, -0.0002372800000000 ] - [ 0.0000023200000000, -0.0000975200000000, -0.0002977700000000 ] - [ -0.0000853300000000, 0.0000410200000000, 0.0003175700000000 ] - [ 0.0001129600000000, -0.0000473600000000, 0.0001075500000000 ] - [ -0.0003524800000000, 0.0001129300000000, 0.0006096400000000 ] - [ 0.0022061800000000, 0.0014966400000000, 0.0009707200000000 ] - [ -0.0001093100000000, -0.0013609600000000, 0.0026487500000000 ] - [ -0.0001483200000000, 0.0001974100000000, 0.0000431800000000 ] - [ -0.0000089300000000, 0.0001018800000000, -0.0001717700000000 ] - [ -0.0000530500000000, 0.0000241700000000, -0.0002162300000000 ] - [ 0.0152871700000000, 0.0156910300000000, -0.0086359600000000 ] - [ -0.0034947100000000, 0.0002677400000000, 0.0001951900000000 ] - [ -0.0027937400000000, 0.0002296100000000, 0.0002874100000000 ] - [ -0.0029941100000000, 0.0002321100000000, 0.0003186600000000 ] - [ 0.0028817200000000, 0.0005359300000000, -0.0002444900000000 ] - [ 0.0029384600000000, 0.0001986400000000, -0.0001380300000000 ] - [ 0.0030446100000000, 0.0000279600000000, -0.0001374400000000 ] - [ 0.0027656800000000, 0.0003945200000000, -0.0002511000000000 ] - [ 0.0027058200000000, -0.0006033200000000, -0.0003819300000000 ] - [ 0.0028720300000000, -0.0002708200000000, -0.0003268700000000 ] - [ 0.0014230500000000, 0.0009110200000000, -0.0001318800000000 ] - [ 0.0008599800000000, -0.0014798500000000, -0.0005619900000000 ] - [ -0.0032829400000000, -0.0001105900000000, 0.0007710100000000 ] - [ -0.0025430100000000, -0.0003128300000000, 0.0002997400000000 ] - [ -0.0029114700000000, -0.0003300700000000, 0.0004011700000000 ] - [ -0.0027812500000000, -0.0003513700000000, 0.0003270000000000 ] - [ -0.0027288900000000, 0.0005962000000000, 0.0015783800000000 ] - [ -0.0007968300000000, 0.0011877100000000, 0.0001665800000000 ] - [ -0.0004662100000000, 0.0006550800000000, 0.0011898700000000 ] - [ -0.0004003500000000, 0.0004342700000000, 0.0011595700000000 ] - [ 0.0002693100000000, 0.0004303200000000, -0.0010863000000000 ] - [ 0.0005841000000000, 0.0007618600000000, -0.0011519100000000 ] - [ 0.0003231100000000, 0.0006558600000000, -0.0008598100000000 ] - [ 0.0006178700000000, 0.0005687600000000, -0.0012100900000000 ] - [ 0.0006556900000000, -0.0002995200000000, -0.0015569500000000 ] - [ 0.0003243600000000, -0.0006392800000000, -0.0012062000000000 ] - [ 0.0008188700000000, -0.0021708000000000, -0.0018412700000000 ] - [ -0.0000028000000000, -0.0003167300000000, -0.0013228600000000 ] - [ 0.0006405200000000, 0.0003977100000000, 0.0051447600000000 ] - [ -0.0005509200000000, -0.0003762100000000, 0.0014920200000000 ] - [ -0.0004004100000000, -0.0006303000000000, 0.0011997000000000 ] - [ -0.0004600600000000, -0.0006284100000000, 0.0012239700000000 ]- atom: 49 displacement: [ 0.0054697088384472, 0.0000000000000000, -0.0083715163036700 ] forces: - [ -0.0000061400000000, -0.0002205200000000, 0.0003566000000000 ] - [ -0.0001945300000000, -0.0001881800000000, 0.0004543700000000 ] - [ -0.0002756300000000, 0.0018316600000000, -0.0017219700000000 ] - [ -0.0009689300000000, -0.0003780600000000, 0.0004964200000000 ] - [ 0.0000578600000000, 0.0010416800000000, -0.0000565400000000 ] - [ 0.0000284600000000, -0.0002294200000000, -0.0005535400000000 ] - [ 0.0000832800000000, -0.0003944700000000, -0.0003297100000000 ] - [ 0.0001221700000000, -0.0001628300000000, -0.0004672800000000 ] - [ -0.0008051000000000, 0.0008645600000000, 0.0016707400000000 ] - [ -0.0000119100000000, 0.0001894000000000, -0.0004636700000000 ] - [ 0.0001474200000000, 0.0000962100000000, -0.0004049500000000 ] - [ 0.0000655600000000, 0.0001600400000000, -0.0004218900000000 ] - [ -0.0003658900000000, -0.0000177700000000, 0.0007370400000000 ] - [ 0.0003840300000000, 0.0001262800000000, 0.0003405400000000 ] - [ -0.0002964600000000, 0.0003041000000000, 0.0006749100000000 ] - [ 0.0001183800000000, 0.0003576500000000, 0.0002335900000000 ] - [ -0.0000960800000000, 0.0000077000000000, 0.0000754900000000 ] - [ 0.0000647500000000, -0.0000539300000000, -0.0000292200000000 ] - [ -0.0001355800000000, -0.0001632500000000, 0.0008228100000000 ] - [ 0.0001374100000000, -0.0000375200000000, 0.0001161100000000 ] - [ 0.0023798500000000, 0.0040644600000000, -0.0015211100000000 ] - [ -0.0002210800000000, 0.0000936300000000, 0.0000587700000000 ] - [ 0.0003663100000000, 0.0001767400000000, -0.0002056200000000 ] - [ -0.0002126400000000, -0.0002276300000000, 0.0000590800000000 ] - [ -0.0003109900000000, -0.0001798800000000, -0.0000747800000000 ] - [ 0.0001010100000000, -0.0001318700000000, -0.0001476400000000 ] - [ -0.0020021500000000, 0.0007125100000000, -0.0005554300000000 ] - [ 0.0104303800000000, 0.0050352100000000, -0.0010349500000000 ] - [ 0.0009914000000000, 0.0012833400000000, 0.0001495400000000 ] - [ -0.0008425000000000, -0.0001015900000000, 0.0017978300000000 ] - [ 0.0003372700000000, -0.0001956300000000, 0.0000312500000000 ] - [ -0.0002339600000000, 0.0000169300000000, 0.0004115600000000 ] - [ -0.0001729000000000, -0.0000370200000000, 0.0007496800000000 ] - [ 0.0003881800000000, -0.0001731200000000, -0.0002768500000000 ] - [ -0.0001370400000000, -0.0000465800000000, 0.0003422800000000 ] - [ 0.0001851300000000, 0.0001612700000000, -0.0000470300000000 ] - [ 0.0047970300000000, 0.0017664800000000, -0.0020301900000000 ] - [ 0.0001339900000000, -0.0001230400000000, 0.0001852900000000 ] - [ -0.0000132000000000, -0.0000161300000000, -0.0002062500000000 ] - [ -0.0000253400000000, -0.0000235700000000, -0.0001481500000000 ] - [ 0.0001070200000000, 0.0000794400000000, 0.0001270100000000 ] - [ -0.0000895600000000, 0.0001669200000000, 0.0003371600000000 ] - [ 0.0003738700000000, 0.0000084200000000, -0.0001652500000000 ] - [ -0.0021672400000000, -0.0013643200000000, -0.0005208900000000 ] - [ 0.0000898000000000, 0.0014593100000000, -0.0030574400000000 ] - [ 0.0001235500000000, -0.0000765700000000, -0.0004902200000000 ] - [ -0.0000123300000000, 0.0000185400000000, -0.0002743500000000 ] - [ 0.0000290800000000, 0.0000970200000000, -0.0002306600000000 ] - [ -0.0209272600000000, -0.0149624100000000, 0.0092814700000000 ] - [ -0.0022281000000000, 0.0003576600000000, 0.0004647000000000 ] - [ -0.0029267600000000, 0.0003927900000000, 0.0003730600000000 ] - [ -0.0027272000000000, 0.0003911700000000, 0.0003407800000000 ] - [ 0.0028382400000000, 0.0000885800000000, -0.0004146500000000 ] - [ 0.0027843100000000, 0.0004247000000000, -0.0005200600000000 ] - [ 0.0026761400000000, 0.0005964000000000, -0.0005198100000000 ] - [ 0.0029554200000000, 0.0002307100000000, -0.0004088800000000 ] - [ 0.0030140700000000, -0.0000223600000000, -0.0002789700000000 ] - [ 0.0028478400000000, -0.0003532700000000, -0.0003321800000000 ] - [ 0.0042833100000000, -0.0015178800000000, -0.0005272600000000 ] - [ 0.0048314100000000, 0.0008357500000000, -0.0001132700000000 ] - [ -0.0024380800000000, -0.0005139400000000, -0.0001101700000000 ] - [ -0.0031792400000000, -0.0003118300000000, 0.0003593300000000 ] - [ -0.0028085900000000, -0.0002950900000000, 0.0002583900000000 ] - [ -0.0029403700000000, -0.0002734200000000, 0.0003331200000000 ] - [ 0.0018364500000000, 0.0005781000000000, 0.0008249700000000 ] - [ -0.0000760300000000, -0.0000007500000000, 0.0022266900000000 ] - [ -0.0003921300000000, 0.0005227800000000, 0.0012074300000000 ] - [ -0.0004587700000000, 0.0007413900000000, 0.0012387900000000 ] - [ 0.0005891600000000, 0.0007459400000000, -0.0013121700000000 ] - [ 0.0002734600000000, 0.0004158600000000, -0.0012459800000000 ] - [ 0.0005373500000000, 0.0005249000000000, -0.0015383000000000 ] - [ 0.0002389300000000, 0.0006091200000000, -0.0011891900000000 ] - [ 0.0002013200000000, -0.0008733800000000, -0.0008390300000000 ] - [ 0.0005341900000000, -0.0005397500000000, -0.0011920700000000 ] - [ 0.0000337500000000, 0.0009730900000000, -0.0005475500000000 ] - [ 0.0008594300000000, -0.0008605000000000, -0.0010761000000000 ] - [ -0.0015154100000000, -0.0015800100000000, -0.0028139600000000 ] - [ -0.0003061500000000, -0.0008016600000000, 0.0009063100000000 ] - [ -0.0004594200000000, -0.0005483600000000, 0.0011982400000000 ] - [ -0.0003972900000000, -0.0005509700000000, 0.0011738800000000 ]- atom: 65 displacement: [ 0.0099999980744458, 0.0000000000000000, 0.0000062057295842 ] forces: - [ -0.0001187500000000, 0.0000286400000000, 0.0005957000000000 ] - [ -0.0002327400000000, -0.0001266500000000, 0.0002727900000000 ] - [ 0.0002484800000000, -0.0005163300000000, 0.0008672100000000 ] - [ -0.0006392600000000, -0.0000113800000000, -0.0002300200000000 ] - [ -0.0000545400000000, -0.0000817200000000, -0.0002469400000000 ] - [ 0.0004277100000000, -0.0007659100000000, -0.0012892200000000 ] - [ 0.0000608900000000, -0.0001209400000000, -0.0003253600000000 ] - [ 0.0002917700000000, 0.0001939000000000, -0.0007168800000000 ] - [ 0.0005353200000000, -0.0008061000000000, -0.0011017100000000 ] - [ -0.0005943400000000, 0.0001611500000000, -0.0001390700000000 ] - [ 0.0000972500000000, 0.0004425900000000, -0.0005185200000000 ] - [ 0.0000340500000000, 0.0002804800000000, -0.0004208100000000 ] - [ 0.0017247700000000, 0.0016964000000000, -0.0009932300000000 ] - [ -0.0007076300000000, 0.0003165400000000, 0.0004205500000000 ] - [ 0.0003107100000000, 0.0005752400000000, 0.0005484300000000 ] - [ -0.0002367100000000, 0.0001420200000000, 0.0003577400000000 ] - [ 0.0001065100000000, 0.0001142600000000, 0.0000194000000000 ] - [ -0.0000572800000000, 0.0001233300000000, -0.0000445200000000 ] - [ 0.0003226000000000, -0.0002614700000000, 0.0004372500000000 ] - [ -0.0001683500000000, -0.0000981400000000, -0.0003205300000000 ] - [ 0.0055534100000000, -0.0029606900000000, -0.0016801800000000 ] - [ -0.0006809900000000, -0.0005878400000000, -0.0000503300000000 ] - [ 0.0000540300000000, -0.0000186800000000, 0.0000460200000000 ] - [ -0.0004769500000000, 0.0002984300000000, 0.0001358100000000 ] - [ 0.0013455400000000, 0.0001982300000000, 0.0003917900000000 ] - [ -0.0005094900000000, 0.0005060300000000, -0.0000248700000000 ] - [ 0.0106999100000000, -0.0121560600000000, 0.0049155500000000 ] - [ -0.0022240000000000, -0.0011408700000000, -0.0004222000000000 ] - [ -0.0004490800000000, -0.0004000500000000, 0.0016139600000000 ] - [ 0.0001679400000000, 0.0002176200000000, -0.0023237400000000 ] - [ -0.0000890300000000, 0.0002750500000000, 0.0002403800000000 ] - [ -0.0001597800000000, 0.0001449300000000, -0.0003919800000000 ] - [ 0.0000618800000000, -0.0001581900000000, -0.0009067900000000 ] - [ 0.0000694100000000, -0.0000895100000000, 0.0007402900000000 ] - [ -0.0000947500000000, -0.0001087700000000, 0.0001592200000000 ] - [ 0.0001909700000000, -0.0001624800000000, 0.0004269200000000 ] - [ 0.0004970600000000, 0.0001100700000000, -0.0003431700000000 ] - [ -0.0013495000000000, 0.0000608200000000, 0.0010584500000000 ] - [ 0.0000526400000000, -0.0001528700000000, -0.0002726400000000 ] - [ -0.0001526000000000, -0.0001688800000000, -0.0002446800000000 ] - [ -0.0001510600000000, 0.0000865900000000, 0.0002010100000000 ] - [ 0.0001433200000000, -0.0001177900000000, 0.0001783000000000 ] - [ 0.0008406200000000, -0.0019726100000000, -0.0016164500000000 ] - [ 0.0003814800000000, 0.0003596200000000, 0.0003610300000000 ] - [ 0.0018569300000000, -0.0010209700000000, 0.0023310800000000 ] - [ 0.0009476100000000, 0.0004527800000000, -0.0014256200000000 ] - [ -0.0000315700000000, 0.0000260600000000, -0.0000817700000000 ] - [ 0.0001224500000000, -0.0001315500000000, -0.0003870700000000 ] - [ 0.0000254800000000, 0.0017220200000000, -0.0005440500000000 ] - [ 0.0006658500000000, -0.0006431800000000, 0.0021926100000000 ] - [ -0.0028269500000000, 0.0002041900000000, 0.0002963300000000 ] - [ -0.0029975600000000, 0.0000552500000000, 0.0002638500000000 ] - [ 0.0027563600000000, 0.0003545800000000, -0.0005147300000000 ] - [ 0.0030439600000000, 0.0001539500000000, 0.0000296200000000 ] - [ 0.0028515700000000, 0.0002518400000000, -0.0005147100000000 ] - [ 0.0029774200000000, 0.0002492100000000, -0.0000563000000000 ] - [ 0.0021591300000000, -0.0016770200000000, -0.0005032300000000 ] - [ 0.0030745400000000, -0.0002737600000000, -0.0003045400000000 ] - [ 0.0009956300000000, 0.0013118900000000, -0.0010631200000000 ] - [ 0.0037054900000000, -0.0000864000000000, -0.0002827400000000 ] - [ -0.0034757300000000, -0.0003566900000000, 0.0012016400000000 ] - [ -0.0026441500000000, -0.0002165800000000, 0.0003140000000000 ] - [ -0.0028551500000000, -0.0004157600000000, 0.0003576800000000 ] - [ -0.0027648400000000, -0.0004183100000000, 0.0003433400000000 ] - [ -0.0264259200000000, 0.0206307900000000, -0.0015634000000000 ] - [ 0.0001665500000000, 0.0005574200000000, 0.0012453000000000 ] - [ -0.0006657400000000, 0.0004175500000000, 0.0011751000000000 ] - [ -0.0002603900000000, 0.0004081000000000, 0.0012496800000000 ] - [ 0.0003091000000000, 0.0003684200000000, -0.0010348200000000 ] - [ 0.0005385900000000, 0.0006331800000000, -0.0013235900000000 ] - [ 0.0003096000000000, 0.0008248700000000, -0.0011009100000000 ] - [ 0.0005385600000000, 0.0005304000000000, -0.0012212600000000 ] - [ 0.0008005000000000, -0.0010559600000000, -0.0012511100000000 ] - [ 0.0004257600000000, 0.0002428800000000, -0.0009870400000000 ] - [ 0.0004822200000000, -0.0002935800000000, -0.0012679900000000 ] - [ 0.0027077100000000, -0.0040223100000000, 0.0000156500000000 ] - [ -0.0005076600000000, -0.0005221400000000, 0.0008464300000000 ] - [ -0.0001626700000000, -0.0001385400000000, 0.0018345600000000 ] - [ -0.0004907100000000, -0.0007526200000000, 0.0011110900000000 ] - [ -0.0004234400000000, -0.0007180200000000, 0.0012561500000000 ]- atom: 65 displacement: [ -0.0099999980744458, 0.0000000000000000, -0.0000062057295842 ] forces: - [ -0.0001009300000000, -0.0003901100000000, 0.0002653300000000 ] - [ 0.0000127400000000, -0.0002346100000000, 0.0005873600000000 ] - [ -0.0004646500000000, 0.0001529700000000, -0.0000047900000000 ] - [ 0.0004182600000000, -0.0003532300000000, 0.0010944000000000 ] - [ 0.0002726500000000, -0.0002763800000000, -0.0006098700000000 ] - [ -0.0002144000000000, 0.0004047200000000, 0.0004222300000000 ] - [ 0.0001582500000000, -0.0002392900000000, -0.0005341300000000 ] - [ -0.0000723400000000, -0.0005526800000000, -0.0001445800000000 ] - [ -0.0002654500000000, 0.0012005700000000, 0.0002777500000000 ] - [ 0.0008132200000000, 0.0001997800000000, -0.0007252800000000 ] - [ 0.0001228400000000, -0.0000814000000000, -0.0003419200000000 ] - [ 0.0001842900000000, 0.0000813800000000, -0.0004396600000000 ] - [ -0.0019309700000000, -0.0013591700000000, 0.0018719900000000 ] - [ 0.0004855500000000, 0.0000448900000000, 0.0004392600000000 ] - [ -0.0005309500000000, -0.0002151900000000, 0.0003124800000000 ] - [ 0.0000172000000000, 0.0002169300000000, 0.0005015200000000 ] - [ -0.0001067300000000, -0.0001144000000000, -0.0000190300000000 ] - [ 0.0000567000000000, -0.0001228500000000, 0.0000440600000000 ] - [ -0.0003231300000000, 0.0002624300000000, -0.0004342800000000 ] - [ 0.0001661700000000, 0.0000975700000000, 0.0003172700000000 ] - [ -0.0053177200000000, 0.0027748700000000, 0.0015757200000000 ] - [ 0.0006788300000000, 0.0005903000000000, 0.0000495900000000 ] - [ -0.0000521600000000, 0.0000198200000000, -0.0000463500000000 ] - [ 0.0004744800000000, -0.0002987900000000, -0.0001352700000000 ] - [ -0.0013437200000000, -0.0002006100000000, -0.0003913400000000 ] - [ 0.0005085100000000, -0.0005036700000000, 0.0000253900000000 ] - [ -0.0107181400000000, 0.0124779300000000, -0.0050433000000000 ] - [ 0.0022138900000000, 0.0011323600000000, 0.0004193100000000 ] - [ 0.0004479900000000, 0.0004007000000000, -0.0016145200000000 ] - [ -0.0001542500000000, -0.0002171600000000, 0.0023136400000000 ] - [ 0.0000890000000000, -0.0002741400000000, -0.0002409000000000 ] - [ 0.0001591600000000, -0.0001447500000000, 0.0003926000000000 ] - [ -0.0000439800000000, 0.0000370300000000, 0.0013537200000000 ] - [ -0.0000478200000000, -0.0000310100000000, -0.0002909500000000 ] - [ 0.0001149600000000, -0.0000137300000000, 0.0002881700000000 ] - [ -0.0001680700000000, 0.0000412700000000, 0.0000204000000000 ] - [ -0.0005165900000000, -0.0002302300000000, -0.0001063800000000 ] - [ 0.0013292800000000, -0.0001907700000000, -0.0014887900000000 ] - [ -0.0000742200000000, 0.0000310300000000, -0.0001746100000000 ] - [ 0.0001293500000000, 0.0000481300000000, -0.0002023900000000 ] - [ 0.0001719500000000, 0.0000356000000000, 0.0002446500000000 ] - [ -0.0001198400000000, 0.0002365400000000, 0.0002694400000000 ] - [ -0.0008192300000000, 0.0021095300000000, 0.0020687800000000 ] - [ -0.0003581400000000, -0.0002366600000000, 0.0000879500000000 ] - [ -0.0018496100000000, 0.0011273700000000, -0.0027466300000000 ] - [ -0.0009772800000000, -0.0003348500000000, 0.0009832600000000 ] - [ 0.0000095600000000, 0.0000947300000000, -0.0003651800000000 ] - [ -0.0001453300000000, 0.0002531700000000, -0.0000610300000000 ] - [ -0.0057090900000000, -0.0010833800000000, 0.0011864000000000 ] - [ -0.0064393100000000, 0.0012936400000000, -0.0015634600000000 ] - [ -0.0028970600000000, 0.0004171300000000, 0.0003630600000000 ] - [ -0.0027249800000000, 0.0005670000000000, 0.0003960400000000 ] - [ 0.0029656900000000, 0.0002687100000000, -0.0001462000000000 ] - [ 0.0026806400000000, 0.0004683000000000, -0.0006858300000000 ] - [ 0.0028705900000000, 0.0003716400000000, -0.0001453500000000 ] - [ 0.0027462500000000, 0.0003745000000000, -0.0006019300000000 ] - [ 0.0035567700000000, 0.0010535100000000, -0.0001576500000000 ] - [ 0.0026496200000000, -0.0003492700000000, -0.0003545100000000 ] - [ 0.0047161500000000, -0.0019436600000000, 0.0004050800000000 ] - [ 0.0020203700000000, -0.0005343300000000, -0.0003771200000000 ] - [ -0.0022575900000000, -0.0002629300000000, -0.0005594800000000 ] - [ -0.0030775600000000, -0.0004067300000000, 0.0003468400000000 ] - [ -0.0028683200000000, -0.0002084700000000, 0.0003018700000000 ] - [ -0.0029584400000000, -0.0002053000000000, 0.0003168800000000 ] - [ 0.0253253000000000, -0.0195993100000000, 0.0041509800000000 ] - [ -0.0010211100000000, 0.0006197900000000, 0.0011533800000000 ] - [ -0.0001935000000000, 0.0007587600000000, 0.0012219700000000 ] - [ -0.0005962400000000, 0.0007683300000000, 0.0011487200000000 ] - [ 0.0005452100000000, 0.0008072600000000, -0.0013635600000000 ] - [ 0.0003201500000000, 0.0005446000000000, -0.0010741500000000 ] - [ 0.0005466000000000, 0.0003528300000000, -0.0012974300000000 ] - [ 0.0003188000000000, 0.0006470500000000, -0.0011762700000000 ] - [ 0.0000587900000000, -0.0001229300000000, -0.0011479200000000 ] - [ 0.0004306300000000, -0.0014206700000000, -0.0014121100000000 ] - [ 0.0003743500000000, -0.0008808100000000, -0.0011302800000000 ] - [ -0.0018537700000000, 0.0028286300000000, -0.0024070800000000 ] - [ -0.0003514500000000, -0.0006557500000000, 0.0015497700000000 ] - [ -0.0006947000000000, -0.0010383800000000, 0.0005656900000000 ] - [ -0.0003688500000000, -0.0004250200000000, 0.0012860100000000 ] - [ -0.0004331500000000, -0.0004607100000000, 0.0011425800000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001176000000000, -0.0006408000000000, 0.0001293900000000 ] - [ -0.0002858000000000, -0.0005657700000000, 0.0003215700000000 ] - [ -0.0008080400000000, 0.0000476300000000, 0.0008153500000000 ] - [ 0.0004613700000000, 0.0001652000000000, 0.0009280000000000 ] - [ 0.0000904100000000, 0.0001345600000000, -0.0002706600000000 ] - [ -0.0003890200000000, 0.0009630300000000, -0.0013068700000000 ] - [ 0.0001514500000000, -0.0005293100000000, -0.0004974200000000 ] - [ -0.0001256600000000, -0.0011446400000000, 0.0000290300000000 ] - [ 0.0002834900000000, 0.0029606500000000, -0.0004691500000000 ] - [ 0.0006535100000000, 0.0009196300000000, -0.0006469500000000 ] - [ 0.0003334400000000, -0.0006230500000000, -0.0000998900000000 ] - [ -0.0000099900000000, -0.0002620700000000, -0.0003922200000000 ] - [ -0.0000348900000000, 0.0016727900000000, 0.0000236800000000 ] - [ 0.0002131300000000, 0.0002155200000000, 0.0003606900000000 ] - [ -0.0001427100000000, -0.0008020800000000, -0.0001324000000000 ] - [ -0.0001173400000000, 0.0000045500000000, 0.0004960200000000 ] - [ -0.0000704600000000, -0.0004306100000000, 0.0001843200000000 ] - [ -0.0000236700000000, -0.0003445000000000, -0.0000505100000000 ] - [ -0.0002471600000000, 0.0006637200000000, -0.0005870200000000 ] - [ 0.0002108400000000, 0.0003309800000000, 0.0005142500000000 ] - [ -0.0015937700000000, 0.0020974000000000, 0.0004725200000000 ] - [ -0.0002942400000000, 0.0006817200000000, -0.0001598200000000 ] - [ -0.0005298200000000, -0.0010855300000000, 0.0001824400000000 ] - [ 0.0007102300000000, -0.0006919200000000, -0.0002446500000000 ] - [ -0.0014711600000000, -0.0035161300000000, -0.0005882900000000 ] - [ 0.0003196400000000, -0.0009782700000000, -0.0000363500000000 ] - [ -0.0130701200000000, 0.0304656600000000, -0.0093549700000000 ] - [ 0.0003180500000000, 0.0010899100000000, 0.0002460100000000 ] - [ -0.0000610300000000, 0.0009244800000000, -0.0004113000000000 ] - [ 0.0006863600000000, 0.0005161100000000, 0.0016833500000000 ] - [ -0.0000226600000000, -0.0009361900000000, 0.0001405600000000 ] - [ 0.0001176700000000, -0.0011699600000000, 0.0001208200000000 ] - [ -0.0003588600000000, -0.0000686000000000, 0.0016893000000000 ] - [ 0.0000722100000000, -0.0001829800000000, -0.0001246400000000 ] - [ 0.0002076400000000, 0.0003115300000000, -0.0002449300000000 ] - [ -0.0002331900000000, 0.0001910600000000, 0.0000231700000000 ] - [ -0.0001275600000000, -0.0003470600000000, -0.0004135100000000 ] - [ 0.0002926100000000, -0.0005174600000000, -0.0039810900000000 ] - [ -0.0000372900000000, 0.0001762800000000, -0.0001339200000000 ] - [ 0.0000548000000000, 0.0004757700000000, 0.0001935600000000 ] - [ 0.0004035400000000, 0.0007466300000000, 0.0000875100000000 ] - [ -0.0001271200000000, 0.0003026000000000, 0.0002446700000000 ] - [ -0.0022470700000000, 0.0016018900000000, 0.0030396000000000 ] - [ 0.0001037600000000, -0.0001918400000000, 0.0001710200000000 ] - [ -0.0012212900000000, -0.0000142500000000, -0.0015126300000000 ] - [ 0.0009282100000000, -0.0004491700000000, -0.0004866200000000 ] - [ 0.0000507300000000, 0.0003941800000000, -0.0002153400000000 ] - [ -0.0001813400000000, 0.0005123300000000, -0.0001053500000000 ] - [ -0.0029468400000000, -0.0006130100000000, 0.0002953000000000 ] - [ -0.0050563100000000, -0.0018705600000000, -0.0003924900000000 ] - [ -0.0028761000000000, 0.0007644800000000, 0.0003995000000000 ] - [ -0.0023086500000000, 0.0014076000000000, 0.0005091900000000 ] - [ 0.0029040100000000, 0.0003098600000000, -0.0003812900000000 ] - [ 0.0027524500000000, 0.0003561000000000, -0.0003797100000000 ] - [ 0.0027870800000000, 0.0005017900000000, -0.0001914700000000 ] - [ 0.0026156200000000, 0.0005392000000000, -0.0006997600000000 ] - [ 0.0031003400000000, 0.0033843900000000, 0.0001606500000000 ] - [ 0.0029669300000000, -0.0001614800000000, -0.0003215500000000 ] - [ 0.0054864700000000, 0.0054308300000000, -0.0005084900000000 ] - [ 0.0023135200000000, -0.0005503800000000, -0.0003628700000000 ] - [ -0.0031619000000000, -0.0013707500000000, -0.0010565300000000 ] - [ -0.0025787700000000, -0.0008495400000000, 0.0002609800000000 ] - [ -0.0030136300000000, 0.0001420400000000, 0.0002816000000000 ] - [ -0.0030092600000000, 0.0000327900000000, 0.0002807600000000 ] - [ 0.0200219500000000, -0.0496774600000000, 0.0160040900000000 ] - [ -0.0004733200000000, 0.0001298000000000, 0.0013477700000000 ] - [ -0.0006136000000000, 0.0022015600000000, 0.0010181400000000 ] - [ -0.0006221700000000, 0.0010718200000000, 0.0010891700000000 ] - [ 0.0002077400000000, 0.0008067000000000, -0.0016754500000000 ] - [ 0.0005008600000000, 0.0007331100000000, -0.0010865400000000 ] - [ 0.0006618200000000, 0.0008013700000000, -0.0007719800000000 ] - [ 0.0003967500000000, 0.0007312100000000, -0.0012065900000000 ] - [ -0.0000239600000000, -0.0002589300000000, -0.0011855400000000 ] - [ 0.0012687500000000, 0.0006329900000000, -0.0006940100000000 ] - [ 0.0007364700000000, -0.0007482600000000, -0.0012126600000000 ] - [ -0.0029944800000000, 0.0058900500000000, -0.0035334300000000 ] - [ -0.0005087200000000, -0.0013074000000000, 0.0010999400000000 ] - [ -0.0008920100000000, -0.0014493800000000, 0.0006743500000000 ] - [ -0.0002780000000000, -0.0000613900000000, 0.0013149500000000 ] - [ -0.0003124300000000, -0.0000227500000000, 0.0012936400000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0003366100000000, 0.0002761400000000, 0.0007286900000000 ] - [ 0.0000700700000000, 0.0002013300000000, 0.0005354800000000 ] - [ 0.0005892600000000, -0.0004036900000000, 0.0000386300000000 ] - [ -0.0006752100000000, -0.0005221400000000, -0.0000704700000000 ] - [ 0.0001274800000000, -0.0004976600000000, -0.0005846000000000 ] - [ 0.0006022200000000, -0.0013295200000000, 0.0004440600000000 ] - [ 0.0000663400000000, 0.0001696800000000, -0.0003586400000000 ] - [ 0.0003414800000000, 0.0007821100000000, -0.0008799600000000 ] - [ -0.0000137800000000, -0.0025580400000000, -0.0003446200000000 ] - [ -0.0004347500000000, -0.0005538600000000, -0.0002085700000000 ] - [ -0.0001180900000000, 0.0009861800000000, -0.0007593700000000 ] - [ 0.0002293000000000, 0.0006236300000000, -0.0004643000000000 ] - [ -0.0002381800000000, -0.0014306400000000, 0.0009484100000000 ] - [ -0.0004289700000000, 0.0001427900000000, 0.0004947600000000 ] - [ -0.0000749200000000, 0.0011622800000000, 0.0009832000000000 ] - [ -0.0001001700000000, 0.0003576700000000, 0.0003601900000000 ] - [ 0.0000704900000000, 0.0004294700000000, -0.0001858100000000 ] - [ 0.0000237800000000, 0.0003429200000000, 0.0000512700000000 ] - [ 0.0002445900000000, -0.0006580800000000, 0.0005867700000000 ] - [ -0.0002104100000000, -0.0003287600000000, -0.0005141700000000 ] - [ 0.0017082200000000, -0.0021562300000000, -0.0005100200000000 ] - [ 0.0002952300000000, -0.0006840400000000, 0.0001587900000000 ] - [ 0.0005252400000000, 0.0010839600000000, -0.0001810700000000 ] - [ -0.0007043500000000, 0.0006914200000000, 0.0002426700000000 ] - [ 0.0014820400000000, 0.0035185800000000, 0.0005928800000000 ] - [ -0.0003210500000000, 0.0009740200000000, 0.0000361900000000 ] - [ 0.0122545600000000, -0.0292342300000000, 0.0087908900000000 ] - [ -0.0003043900000000, -0.0010759000000000, -0.0002410200000000 ] - [ 0.0000599200000000, -0.0009287500000000, 0.0004117900000000 ] - [ -0.0006775200000000, -0.0005316600000000, -0.0016760400000000 ] - [ 0.0000230700000000, 0.0009379900000000, -0.0001413100000000 ] - [ -0.0001159600000000, 0.0011737500000000, -0.0001198600000000 ] - [ 0.0003900300000000, -0.0000493600000000, -0.0012646400000000 ] - [ -0.0000429000000000, 0.0000650100000000, 0.0005473200000000 ] - [ -0.0001755300000000, -0.0004342500000000, 0.0006683200000000 ] - [ 0.0002622000000000, -0.0003132300000000, 0.0004016400000000 ] - [ 0.0000945500000000, 0.0002240700000000, -0.0000110700000000 ] - [ -0.0003181300000000, 0.0003779400000000, 0.0035464400000000 ] - [ 0.0000068000000000, -0.0002960100000000, -0.0002912700000000 ] - [ -0.0000849900000000, -0.0005957900000000, -0.0006234000000000 ] - [ -0.0003760600000000, -0.0006259400000000, 0.0003407400000000 ] - [ 0.0001594300000000, -0.0001803800000000, 0.0001814400000000 ] - [ 0.0022554600000000, -0.0014696400000000, -0.0025903300000000 ] - [ -0.0000748900000000, 0.0003094700000000, 0.0002524300000000 ] - [ 0.0011889400000000, 0.0001467300000000, 0.0010815600000000 ] - [ -0.0009559600000000, 0.0005736300000000, 0.0000582100000000 ] - [ -0.0000796100000000, -0.0002734100000000, -0.0002096500000000 ] - [ 0.0001485500000000, -0.0003903200000000, -0.0003185500000000 ] - [ -0.0027720200000000, 0.0012414500000000, 0.0003708100000000 ] - [ -0.0006362700000000, 0.0024865100000000, 0.0010582300000000 ] - [ -0.0028185500000000, -0.0001256000000000, 0.0002619500000000 ] - [ -0.0033916500000000, -0.0007677200000000, 0.0001517100000000 ] - [ 0.0027937300000000, 0.0003321000000000, -0.0002801000000000 ] - [ 0.0029437200000000, 0.0002863000000000, -0.0002843400000000 ] - [ 0.0029121000000000, 0.0001355300000000, -0.0004686100000000 ] - [ 0.0030829100000000, 0.0000980600000000, 0.0000355600000000 ] - [ 0.0026069300000000, -0.0040680800000000, -0.0008283500000000 ] - [ 0.0027310500000000, -0.0004748400000000, -0.0003394700000000 ] - [ 0.0002497700000000, -0.0059822000000000, -0.0001572100000000 ] - [ 0.0033792000000000, -0.0000919300000000, -0.0003000200000000 ] - [ -0.0025444500000000, 0.0007452800000000, 0.0016915500000000 ] - [ -0.0031200700000000, 0.0002107700000000, 0.0003998000000000 ] - [ -0.0026840000000000, -0.0007813100000000, 0.0003809000000000 ] - [ -0.0026903500000000, -0.0006711000000000, 0.0003797800000000 ] - [ -0.0201817000000000, 0.0496814300000000, -0.0131175600000000 ] - [ -0.0003960200000000, 0.0010651200000000, 0.0010454700000000 ] - [ -0.0002543500000000, -0.0010068300000000, 0.0013758000000000 ] - [ -0.0002459900000000, 0.0001226500000000, 0.0013048900000000 ] - [ 0.0006632800000000, 0.0003937700000000, -0.0007148200000000 ] - [ 0.0003670400000000, 0.0004640400000000, -0.0013068400000000 ] - [ 0.0002057400000000, 0.0003876400000000, -0.0016226700000000 ] - [ 0.0004693600000000, 0.0004616400000000, -0.0011878400000000 ] - [ 0.0008919600000000, -0.0009310200000000, -0.0012090600000000 ] - [ -0.0004106700000000, -0.0018307000000000, -0.0017077600000000 ] - [ 0.0001332900000000, -0.0004512600000000, -0.0011802600000000 ] - [ 0.0038384800000000, -0.0070229100000000, 0.0011220800000000 ] - [ -0.0003576300000000, 0.0001130600000000, 0.0012957000000000 ] - [ 0.0000230500000000, 0.0002545600000000, 0.0017182800000000 ] - [ -0.0005897400000000, -0.0011319900000000, 0.0010791500000000 ] - [ -0.0005549700000000, -0.0011716600000000, 0.0010992100000000 ]- atom: 65 displacement: [ -0.0054697088384472, 0.0000000000000000, 0.0083715163036700 ] forces: - [ -0.0000150600000000, -0.0003765600000000, 0.0003855700000000 ] - [ -0.0001303600000000, -0.0001095300000000, 0.0004055800000000 ] - [ 0.0002371800000000, 0.0002091600000000, 0.0000803700000000 ] - [ -0.0001526400000000, -0.0002797000000000, 0.0004649400000000 ] - [ 0.0004594300000000, -0.0002556000000000, -0.0008766900000000 ] - [ -0.0007464700000000, -0.0005972700000000, -0.0010805300000000 ] - [ 0.0001378100000000, -0.0001585800000000, -0.0005038700000000 ] - [ 0.0000641600000000, -0.0001140100000000, -0.0004396400000000 ] - [ -0.0005451500000000, 0.0001941900000000, 0.0005155200000000 ] - [ 0.0006310100000000, 0.0000854100000000, -0.0004591200000000 ] - [ 0.0000886300000000, 0.0002135000000000, -0.0003217400000000 ] - [ 0.0001905800000000, 0.0001945000000000, -0.0004354100000000 ] - [ -0.0016731600000000, -0.0020611200000000, 0.0030419100000000 ] - [ -0.0000433100000000, 0.0001492900000000, 0.0004521700000000 ] - [ -0.0003618100000000, -0.0001056900000000, 0.0005299800000000 ] - [ -0.0000760300000000, 0.0002239100000000, 0.0004378100000000 ] - [ 0.0000386600000000, 0.0000775300000000, -0.0000726800000000 ] - [ -0.0000266200000000, 0.0000161300000000, -0.0000076100000000 ] - [ 0.0001228000000000, -0.0003210500000000, -0.0005457800000000 ] - [ -0.0001856200000000, -0.0000085000000000, -0.0003875700000000 ] - [ -0.0052125900000000, 0.0028682100000000, 0.0023633300000000 ] - [ 0.0002159100000000, 0.0000792600000000, 0.0001630000000000 ] - [ 0.0000401300000000, 0.0001215800000000, -0.0000003200000000 ] - [ 0.0000401000000000, -0.0000041200000000, 0.0000362000000000 ] - [ -0.0004100000000000, 0.0000828400000000, 0.0002479900000000 ] - [ 0.0002508000000000, -0.0001346200000000, 0.0000714900000000 ] - [ -0.0015571000000000, -0.0010352300000000, 0.0035885800000000 ] - [ 0.0013698100000000, 0.0005788200000000, 0.0002731300000000 ] - [ 0.0009974700000000, 0.0002332400000000, -0.0019780500000000 ] - [ -0.0018440900000000, 0.0006828400000000, -0.0001279100000000 ] - [ 0.0002825100000000, 0.0000354100000000, -0.0003091300000000 ] - [ -0.0002903500000000, -0.0000913400000000, -0.0000578700000000 ] - [ -0.0005142900000000, 0.0003688600000000, 0.0017441600000000 ] - [ 0.0000958400000000, -0.0001886000000000, 0.0004430300000000 ] - [ -0.0000657900000000, -0.0001949600000000, 0.0003795800000000 ] - [ 0.0000164600000000, -0.0000578300000000, 0.0002610700000000 ] - [ -0.0002963500000000, -0.0000203600000000, 0.0001631500000000 ] - [ 0.0010422200000000, -0.0022075200000000, 0.0023881700000000 ] - [ -0.0000582200000000, -0.0000679700000000, -0.0001659400000000 ] - [ 0.0000711500000000, -0.0000399700000000, -0.0002776800000000 ] - [ 0.0000081700000000, -0.0001763100000000, 0.0000784500000000 ] - [ 0.0000010500000000, 0.0000651100000000, 0.0001857400000000 ] - [ -0.0012531000000000, 0.0024728800000000, 0.0004356300000000 ] - [ -0.0000437000000000, 0.0000019100000000, 0.0000930900000000 ] - [ 0.0001017700000000, 0.0001649500000000, -0.0010020400000000 ] - [ -0.0013668500000000, -0.0001800400000000, 0.0008412300000000 ] - [ 0.0000253000000000, 0.0000439800000000, -0.0003069600000000 ] - [ -0.0001290500000000, 0.0001490800000000, -0.0001430900000000 ] - [ -0.0051372300000000, -0.0006205100000000, 0.0007046100000000 ] - [ -0.0029740800000000, 0.0006915600000000, -0.0005364300000000 ] - [ -0.0029074000000000, 0.0002990400000000, 0.0003214400000000 ] - [ -0.0028229400000000, 0.0003056000000000, 0.0003013000000000 ] - [ 0.0026022600000000, 0.0002638700000000, -0.0000947900000000 ] - [ 0.0031960200000000, 0.0002057300000000, -0.0002513700000000 ] - [ 0.0027618700000000, 0.0003848100000000, -0.0001821400000000 ] - [ 0.0030386600000000, 0.0002000500000000, -0.0002733300000000 ] - [ 0.0031786600000000, 0.0000981300000000, -0.0006341400000000 ] - [ 0.0027528800000000, -0.0003685500000000, -0.0003437800000000 ] - [ 0.0032501100000000, -0.0014603100000000, -0.0009785900000000 ] - [ 0.0025139200000000, -0.0004318400000000, -0.0004050300000000 ] - [ -0.0014883600000000, -0.0008850700000000, 0.0045388200000000 ] - [ -0.0030797700000000, -0.0001963100000000, 0.0005660500000000 ] - [ -0.0028210600000000, -0.0003216900000000, 0.0003429200000000 ] - [ -0.0029046100000000, -0.0003164700000000, 0.0003534000000000 ] - [ 0.0112418400000000, 0.0019778600000000, -0.0137365700000000 ] - [ -0.0007131600000000, 0.0007303600000000, 0.0011046900000000 ] - [ -0.0003166600000000, 0.0005279400000000, 0.0011687400000000 ] - [ -0.0004764300000000, 0.0005937500000000, 0.0011858900000000 ] - [ 0.0005734400000000, 0.0003498800000000, -0.0011824400000000 ] - [ 0.0003470100000000, 0.0005690700000000, -0.0010192300000000 ] - [ 0.0006289200000000, 0.0008591100000000, -0.0011468100000000 ] - [ 0.0002612600000000, 0.0005262700000000, -0.0010750700000000 ] - [ 0.0001814600000000, -0.0003214800000000, -0.0012054700000000 ] - [ 0.0006056900000000, -0.0006169500000000, -0.0014036600000000 ] - [ 0.0003392000000000, -0.0007594600000000, -0.0011664200000000 ] - [ 0.0002040900000000, -0.0006821300000000, -0.0008538000000000 ] - [ -0.0006778000000000, -0.0005402100000000, 0.0015894800000000 ] - [ -0.0000405800000000, -0.0003947500000000, 0.0012852300000000 ] - [ -0.0004671800000000, -0.0005955300000000, 0.0012458600000000 ] - [ -0.0003812900000000, -0.0005978500000000, 0.0012094300000000 ]- atom: 65 displacement: [ 0.0054697088384472, 0.0000000000000000, -0.0083715163036700 ] forces: - [ -0.0002076800000000, 0.0000178200000000, 0.0004799900000000 ] - [ -0.0000903900000000, -0.0002506200000000, 0.0004577400000000 ] - [ -0.0004579900000000, -0.0005733500000000, 0.0007867800000000 ] - [ -0.0000712900000000, -0.0000833200000000, 0.0003962800000000 ] - [ -0.0002385700000000, -0.0001033900000000, 0.0000128300000000 ] - [ 0.0009711600000000, 0.0002357700000000, 0.0002110500000000 ] - [ 0.0000826200000000, -0.0002005300000000, -0.0003586800000000 ] - [ 0.0001589500000000, -0.0002415900000000, -0.0004290200000000 ] - [ 0.0007694000000000, 0.0001619900000000, -0.0013767800000000 ] - [ -0.0004098100000000, 0.0002734600000000, -0.0004073500000000 ] - [ 0.0001321800000000, 0.0001489800000000, -0.0005412500000000 ] - [ 0.0000306900000000, 0.0001678700000000, -0.0004301400000000 ] - [ 0.0014132600000000, 0.0022951600000000, -0.0020937200000000 ] - [ -0.0001760600000000, 0.0002104100000000, 0.0004119500000000 ] - [ 0.0001391800000000, 0.0004652100000000, 0.0003380700000000 ] - [ -0.0001448400000000, 0.0001358300000000, 0.0004255700000000 ] - [ -0.0000392200000000, -0.0000761600000000, 0.0000726500000000 ] - [ 0.0000273100000000, -0.0000151000000000, 0.0000080100000000 ] - [ -0.0001230500000000, 0.0003182900000000, 0.0005467600000000 ] - [ 0.0001861400000000, 0.0000073400000000, 0.0003887100000000 ] - [ 0.0053851000000000, -0.0030023200000000, -0.0023929200000000 ] - [ -0.0002166800000000, -0.0000814900000000, -0.0001611400000000 ] - [ -0.0000379100000000, -0.0001183500000000, -0.0000004800000000 ] - [ -0.0000441700000000, 0.0000062200000000, -0.0000337700000000 ] - [ 0.0004116100000000, -0.0000762900000000, -0.0002459500000000 ] - [ -0.0002498100000000, 0.0001373500000000, -0.0000720600000000 ] - [ 0.0016186500000000, 0.0008885000000000, -0.0035294200000000 ] - [ -0.0013747900000000, -0.0005851100000000, -0.0002759700000000 ] - [ -0.0009972200000000, -0.0002347500000000, 0.0019795400000000 ] - [ 0.0018354600000000, -0.0006778000000000, 0.0001300100000000 ] - [ -0.0002831900000000, -0.0000331400000000, 0.0003086800000000 ] - [ 0.0002903900000000, 0.0000936000000000, 0.0000576100000000 ] - [ 0.0005327000000000, -0.0004972200000000, -0.0012947900000000 ] - [ -0.0000804600000000, 0.0000674200000000, 0.0000242900000000 ] - [ 0.0000790900000000, 0.0000725800000000, 0.0000858600000000 ] - [ -0.0000005600000000, -0.0000647400000000, 0.0002049400000000 ] - [ 0.0002834900000000, -0.0000994800000000, -0.0006243900000000 ] - [ -0.0010739300000000, 0.0021185700000000, -0.0028856000000000 ] - [ 0.0000435300000000, -0.0000543700000000, -0.0002955900000000 ] - [ -0.0000871800000000, -0.0000825300000000, -0.0001869300000000 ] - [ 0.0000052500000000, 0.0002960500000000, 0.0003833500000000 ] - [ 0.0000149100000000, 0.0000549200000000, 0.0002785000000000 ] - [ 0.0012527800000000, -0.0023189300000000, 0.0000280400000000 ] - [ 0.0000574600000000, 0.0001194300000000, 0.0003703100000000 ] - [ -0.0001191200000000, -0.0000387800000000, 0.0005352300000000 ] - [ 0.0013359900000000, 0.0002988200000000, -0.0012992000000000 ] - [ -0.0000388900000000, 0.0000761000000000, -0.0001566200000000 ] - [ 0.0001128400000000, -0.0000266900000000, -0.0003227400000000 ] - [ -0.0005732400000000, 0.0012437500000000, -0.0000515600000000 ] - [ -0.0027523400000000, -0.0000746500000000, 0.0011971400000000 ] - [ -0.0028331100000000, 0.0003102100000000, 0.0003373900000000 ] - [ -0.0029191300000000, 0.0003022400000000, 0.0003553700000000 ] - [ 0.0031381100000000, 0.0003470500000000, -0.0005625200000000 ] - [ 0.0025468300000000, 0.0004057200000000, -0.0004060900000000 ] - [ 0.0029788900000000, 0.0002272000000000, -0.0004742000000000 ] - [ 0.0027017600000000, 0.0004128200000000, -0.0003834700000000 ] - [ 0.0025594900000000, -0.0007104500000000, -0.0000234900000000 ] - [ 0.0029862600000000, -0.0002437200000000, -0.0003135800000000 ] - [ 0.0024789500000000, 0.0008316300000000, 0.0003250900000000 ] - [ 0.0032281500000000, -0.0001784300000000, -0.0002545000000000 ] - [ -0.0042319900000000, 0.0002679900000000, -0.0038035700000000 ] - [ -0.0026634000000000, -0.0004150400000000, 0.0000910100000000 ] - [ -0.0029185900000000, -0.0002919700000000, 0.0003159700000000 ] - [ -0.0028366200000000, -0.0002959400000000, 0.0003048400000000 ] - [ -0.0123006100000000, -0.0004108400000000, 0.0159604700000000 ] - [ -0.0001379500000000, 0.0004345800000000, 0.0012963600000000 ] - [ -0.0005328400000000, 0.0006308100000000, 0.0012323800000000 ] - [ -0.0003748700000000, 0.0005680500000000, 0.0012160800000000 ] - [ 0.0002772600000000, 0.0008112000000000, -0.0012195100000000 ] - [ 0.0005025300000000, 0.0005926500000000, -0.0013831400000000 ] - [ 0.0002224900000000, 0.0003036800000000, -0.0012560800000000 ] - [ 0.0005872300000000, 0.0006369400000000, -0.0013275000000000 ] - [ 0.0006713000000000, -0.0008417200000000, -0.0011947500000000 ] - [ 0.0002440500000000, -0.0005461200000000, -0.0009983400000000 ] - [ 0.0005109300000000, -0.0004027100000000, -0.0012334700000000 ] - [ 0.0006688100000000, -0.0005221300000000, -0.0015339800000000 ] - [ -0.0001728700000000, -0.0006211600000000, 0.0008141600000000 ] - [ -0.0008093600000000, -0.0007675600000000, 0.0011175900000000 ] - [ -0.0003854600000000, -0.0005683300000000, 0.0011558300000000 ] - [ -0.0004679600000000, -0.0005673900000000, 0.0011918800000000 ]