# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/7103de65-0701-48b9-80e2-f6e9c928d063/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 Ag3AsS3 / C2/c (15) / materials id 561620](https://mdr.nims.go.jp/datasets/ecf795ea-a669-4555-9477-bced2bac440c) ## Fulltext phonopy: version: 2.17.1 frequency_unit_conversion_factor: 15.633302 symmetry_tolerance: 1.00000e-05 configuration: save_params: ".true."physical_unit: atomic_mass: "AMU" length: "angstrom" force_constants: "eV/angstrom^2"space_group: type: "C2/c" number: 15 Hall_symbol: "-C 2yc"primitive_matrix:- [ 0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ -0.500000000000000, 0.500000000000000, 0.000000000000000 ]- [ 0.000000000000000, 0.000000000000000, 1.000000000000000 ]supercell_matrix:- [ 1, 0, 0 ]- [ 0, 2, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 5.887594775000000, -3.159554800000000, -0.005607410000000 ] # a - [ 5.887594775000000, 3.159554800000000, -0.005607410000000 ] # b - [ -5.752729370000000, 0.000000000000000, 15.291767289999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.167734570000000, 0.071782730000000, 0.219000160000000 ] mass: 107.868200 - symbol: Ag # 2 coordinates: [ 0.928217270000000, 0.832265430000000, 0.280999840000000 ] mass: 107.868200 - symbol: Ag # 3 coordinates: [ 0.418359570000000, 0.304039390000000, 0.134032370000000 ] mass: 107.868200 - symbol: Ag # 4 coordinates: [ 0.581640430000000, 0.695960610000000, 0.865967630000000 ] mass: 107.868200 - symbol: Ag # 5 coordinates: [ 0.141968660000000, 0.988990540000000, 0.943838140000000 ] mass: 107.868200 - symbol: Ag # 6 coordinates: [ 0.988990540000000, 0.141968660000000, 0.443838140000000 ] mass: 107.868200 - symbol: Ag # 7 coordinates: [ 0.832265430000000, 0.928217270000000, 0.780999840000000 ] mass: 107.868200 - symbol: Ag # 8 coordinates: [ 0.011009460000000, 0.858031340000000, 0.556161860000000 ] mass: 107.868200 - symbol: Ag # 9 coordinates: [ 0.695960610000000, 0.581640430000000, 0.365967630000000 ] mass: 107.868200 - symbol: Ag # 10 coordinates: [ 0.858031340000000, 0.011009460000000, 0.056161860000000 ] mass: 107.868200 - symbol: Ag # 11 coordinates: [ 0.071782730000000, 0.167734570000000, 0.719000160000000 ] mass: 107.868200 - symbol: Ag # 12 coordinates: [ 0.304039390000000, 0.418359570000000, 0.634032370000000 ] mass: 107.868200 - symbol: As # 13 coordinates: [ 0.707586600000000, 0.572273720000000, 0.067161100000000 ] mass: 74.921600 - symbol: As # 14 coordinates: [ 0.427726280000000, 0.292413400000000, 0.432838900000000 ] mass: 74.921600 - symbol: As # 15 coordinates: [ 0.572273720000000, 0.707586600000000, 0.567161100000000 ] mass: 74.921600 - symbol: As # 16 coordinates: [ 0.292413400000000, 0.427726280000000, 0.932838900000000 ] mass: 74.921600 - symbol: S # 17 coordinates: [ 0.049977420000000, 0.636177720000000, 0.407566890000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.737646740000000, 0.414970960000000, 0.178069130000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.326285990000000, 0.997584430000000, 0.368068570000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.002415570000000, 0.673714010000000, 0.131931430000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.585029040000000, 0.262353260000000, 0.321930870000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.673714010000000, 0.002415570000000, 0.631931430000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.997584430000000, 0.326285990000000, 0.868068570000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.262353260000000, 0.585029040000000, 0.821930870000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.636177720000000, 0.049977420000000, 0.907566890000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.363822280000000, 0.950022580000000, 0.092433110000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.950022580000000, 0.363822280000000, 0.592433110000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.414970960000000, 0.737646740000000, 0.678069130000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.084954761798482, -0.158250143342980, 0.031959795362507 ] # a* - [ 0.084954761798482, 0.158250143342980, 0.031959795362507 ] # b* - [ 0.000062304921573, 0.000000000000000, 0.065418104028199 ] # c*unit_cell: lattice: - [ 11.775189550000000, 0.000000000000000, -0.011214820000000 ] # a - [ 0.000000000000000, 6.319109600000000, 0.000000000000000 ] # b - [ -5.752729370000000, 0.000000000000000, 15.291767289999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.119758650000000, 0.952024080000000, 0.219000160000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.380241350000000, 0.452024080000000, 0.280999840000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 3 coordinates: [ 0.361199480000000, 0.942839910000000, 0.134032370000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.638800520000000, 0.057160090000000, 0.865967630000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 5 coordinates: [ 0.565479600000000, 0.423510940000000, 0.943838140000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.565479600000000, 0.576489060000000, 0.443838140000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 7 coordinates: [ 0.880241350000000, 0.047975920000000, 0.780999840000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.434520400000000, 0.423510940000000, 0.556161860000000 ] mass: 107.868200 reduced_to: 8 - symbol: Ag # 9 coordinates: [ 0.638800520000000, 0.942839910000000, 0.365967630000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.434520400000000, 0.576489060000000, 0.056161860000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 11 coordinates: [ 0.619758650000000, 0.547975920000000, 0.719000160000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.361199480000000, 0.057160090000000, 0.634032370000000 ] mass: 107.868200 reduced_to: 12 - symbol: Ag # 13 coordinates: [ 0.619758650000000, 0.452024080000000, 0.219000160000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 14 coordinates: [ 0.880241350000000, 0.952024080000000, 0.280999840000000 ] mass: 107.868200 reduced_to: 2 - symbol: Ag # 15 coordinates: [ 0.861199480000000, 0.442839910000000, 0.134032370000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 16 coordinates: [ 0.138800520000000, 0.557160090000000, 0.865967630000000 ] mass: 107.868200 reduced_to: 4 - symbol: Ag # 17 coordinates: [ 0.065479600000000, 0.923510940000000, 0.943838140000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 18 coordinates: [ 0.065479600000000, 0.076489060000000, 0.443838140000000 ] mass: 107.868200 reduced_to: 6 - symbol: Ag # 19 coordinates: [ 0.380241350000000, 0.547975920000000, 0.780999840000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 20 coordinates: [ 0.934520400000000, 0.923510940000000, 0.556161860000000 ] mass: 107.868200 reduced_to: 8 - symbol: Ag # 21 coordinates: [ 0.138800520000000, 0.442839910000000, 0.365967630000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 22 coordinates: [ 0.934520400000000, 0.076489060000000, 0.056161860000000 ] mass: 107.868200 reduced_to: 10 - symbol: Ag # 23 coordinates: [ 0.119758650000000, 0.047975920000000, 0.719000160000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 24 coordinates: [ 0.861199480000000, 0.557160090000000, 0.634032370000000 ] mass: 107.868200 reduced_to: 12 - symbol: As # 25 coordinates: [ 0.139930160000000, 0.432343560000000, 0.067161100000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 26 coordinates: [ 0.360069840000000, 0.932343560000000, 0.432838900000000 ] mass: 74.921600 reduced_to: 26 - symbol: As # 27 coordinates: [ 0.639930160000000, 0.067656440000000, 0.567161100000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 28 coordinates: [ 0.860069840000000, 0.567656440000000, 0.932838900000000 ] mass: 74.921600 reduced_to: 28 - symbol: As # 29 coordinates: [ 0.639930160000000, 0.932343560000000, 0.067161100000000 ] mass: 74.921600 reduced_to: 25 - symbol: As # 30 coordinates: [ 0.860069840000000, 0.432343560000000, 0.432838900000000 ] mass: 74.921600 reduced_to: 26 - symbol: As # 31 coordinates: [ 0.139930160000000, 0.567656440000000, 0.567161100000000 ] mass: 74.921600 reduced_to: 27 - symbol: As # 32 coordinates: [ 0.360069840000000, 0.067656440000000, 0.932838900000000 ] mass: 74.921600 reduced_to: 28 - symbol: S # 33 coordinates: [ 0.343077570000000, 0.293100150000000, 0.407566890000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.576308850000000, 0.838662110000000, 0.178069130000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.661935210000000, 0.335649220000000, 0.368068570000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.338064790000000, 0.335649220000000, 0.131931430000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.423691150000000, 0.838662110000000, 0.321930870000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.338064790000000, 0.664350780000000, 0.631931430000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.661935210000000, 0.664350780000000, 0.868068570000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.423691150000000, 0.161337890000000, 0.821930870000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.843077570000000, 0.206899850000000, 0.907566890000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.156922430000000, 0.793100150000000, 0.092433110000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.656922430000000, 0.706899850000000, 0.592433110000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.576308850000000, 0.161337890000000, 0.678069130000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.843077570000000, 0.793100150000000, 0.407566890000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 46 coordinates: [ 0.076308850000000, 0.338662110000000, 0.178069130000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 47 coordinates: [ 0.161935210000000, 0.835649220000000, 0.368068570000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 48 coordinates: [ 0.838064790000000, 0.835649220000000, 0.131931430000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 49 coordinates: [ 0.923691150000000, 0.338662110000000, 0.321930870000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 50 coordinates: [ 0.838064790000000, 0.164350780000000, 0.631931430000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 51 coordinates: [ 0.161935210000000, 0.164350780000000, 0.868068570000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 52 coordinates: [ 0.923691150000000, 0.661337890000000, 0.821930870000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 53 coordinates: [ 0.343077570000000, 0.706899850000000, 0.907566890000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 54 coordinates: [ 0.656922430000000, 0.293100150000000, 0.092433110000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 55 coordinates: [ 0.156922430000000, 0.206899850000000, 0.592433110000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 56 coordinates: [ 0.076308850000000, 0.661337890000000, 0.678069130000000 ] mass: 32.065000 reduced_to: 44supercell: lattice: - [ 11.775189550000000, 0.000000000000000, -0.011214820000000 ] # a - [ 0.000000000000000, 12.638219200000000, 0.000000000000000 ] # b - [ -5.752729370000000, 0.000000000000000, 15.291767289999999 ] # c points: - symbol: Ag # 1 coordinates: [ 0.119758650000000, 0.476012040000000, 0.219000160000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 2 coordinates: [ 0.119758650000000, 0.976012040000000, 0.219000160000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 3 coordinates: [ 0.380241350000000, 0.226012040000000, 0.280999840000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 4 coordinates: [ 0.380241350000000, 0.726012040000000, 0.280999840000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 5 coordinates: [ 0.361199480000000, 0.471419955000000, 0.134032370000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 6 coordinates: [ 0.361199480000000, 0.971419955000000, 0.134032370000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 7 coordinates: [ 0.638800520000000, 0.028580045000000, 0.865967630000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 8 coordinates: [ 0.638800520000000, 0.528580045000000, 0.865967630000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 9 coordinates: [ 0.565479600000000, 0.211755470000000, 0.943838140000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 10 coordinates: [ 0.565479600000000, 0.711755470000000, 0.943838140000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 11 coordinates: [ 0.565479600000000, 0.288244530000000, 0.443838140000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 12 coordinates: [ 0.565479600000000, 0.788244530000000, 0.443838140000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 13 coordinates: [ 0.880241350000000, 0.023987960000000, 0.780999840000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 14 coordinates: [ 0.880241350000000, 0.523987960000000, 0.780999840000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 15 coordinates: [ 0.434520400000000, 0.211755470000000, 0.556161860000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 16 coordinates: [ 0.434520400000000, 0.711755470000000, 0.556161860000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 17 coordinates: [ 0.638800520000000, 0.471419955000000, 0.365967630000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 18 coordinates: [ 0.638800520000000, 0.971419955000000, 0.365967630000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 19 coordinates: [ 0.434520400000000, 0.288244530000000, 0.056161860000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 20 coordinates: [ 0.434520400000000, 0.788244530000000, 0.056161860000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 21 coordinates: [ 0.619758650000000, 0.273987960000000, 0.719000160000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 22 coordinates: [ 0.619758650000000, 0.773987960000000, 0.719000160000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 23 coordinates: [ 0.361199480000000, 0.028580045000000, 0.634032370000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 24 coordinates: [ 0.361199480000000, 0.528580045000000, 0.634032370000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 25 coordinates: [ 0.619758650000000, 0.226012040000000, 0.219000160000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 26 coordinates: [ 0.619758650000000, 0.726012040000000, 0.219000160000000 ] mass: 107.868200 reduced_to: 1 - symbol: Ag # 27 coordinates: [ 0.880241350000000, 0.476012040000000, 0.280999840000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 28 coordinates: [ 0.880241350000000, 0.976012040000000, 0.280999840000000 ] mass: 107.868200 reduced_to: 3 - symbol: Ag # 29 coordinates: [ 0.861199480000000, 0.221419955000000, 0.134032370000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 30 coordinates: [ 0.861199480000000, 0.721419955000000, 0.134032370000000 ] mass: 107.868200 reduced_to: 5 - symbol: Ag # 31 coordinates: [ 0.138800520000000, 0.278580045000000, 0.865967630000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 32 coordinates: [ 0.138800520000000, 0.778580045000000, 0.865967630000000 ] mass: 107.868200 reduced_to: 7 - symbol: Ag # 33 coordinates: [ 0.065479600000000, 0.461755470000000, 0.943838140000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 34 coordinates: [ 0.065479600000000, 0.961755470000000, 0.943838140000000 ] mass: 107.868200 reduced_to: 9 - symbol: Ag # 35 coordinates: [ 0.065479600000000, 0.038244530000000, 0.443838140000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 36 coordinates: [ 0.065479600000000, 0.538244530000000, 0.443838140000000 ] mass: 107.868200 reduced_to: 11 - symbol: Ag # 37 coordinates: [ 0.380241350000000, 0.273987960000000, 0.780999840000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 38 coordinates: [ 0.380241350000000, 0.773987960000000, 0.780999840000000 ] mass: 107.868200 reduced_to: 13 - symbol: Ag # 39 coordinates: [ 0.934520400000000, 0.461755470000000, 0.556161860000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 40 coordinates: [ 0.934520400000000, 0.961755470000000, 0.556161860000000 ] mass: 107.868200 reduced_to: 15 - symbol: Ag # 41 coordinates: [ 0.138800520000000, 0.221419955000000, 0.365967630000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 42 coordinates: [ 0.138800520000000, 0.721419955000000, 0.365967630000000 ] mass: 107.868200 reduced_to: 17 - symbol: Ag # 43 coordinates: [ 0.934520400000000, 0.038244530000000, 0.056161860000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 44 coordinates: [ 0.934520400000000, 0.538244530000000, 0.056161860000000 ] mass: 107.868200 reduced_to: 19 - symbol: Ag # 45 coordinates: [ 0.119758650000000, 0.023987960000000, 0.719000160000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 46 coordinates: [ 0.119758650000000, 0.523987960000000, 0.719000160000000 ] mass: 107.868200 reduced_to: 21 - symbol: Ag # 47 coordinates: [ 0.861199480000000, 0.278580045000000, 0.634032370000000 ] mass: 107.868200 reduced_to: 23 - symbol: Ag # 48 coordinates: [ 0.861199480000000, 0.778580045000000, 0.634032370000000 ] mass: 107.868200 reduced_to: 23 - symbol: As # 49 coordinates: [ 0.139930160000000, 0.216171780000000, 0.067161100000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 50 coordinates: [ 0.139930160000000, 0.716171780000000, 0.067161100000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 51 coordinates: [ 0.360069840000000, 0.466171780000000, 0.432838900000000 ] mass: 74.921600 reduced_to: 51 - symbol: As # 52 coordinates: [ 0.360069840000000, 0.966171780000000, 0.432838900000000 ] mass: 74.921600 reduced_to: 51 - symbol: As # 53 coordinates: [ 0.639930160000000, 0.033828220000000, 0.567161100000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 54 coordinates: [ 0.639930160000000, 0.533828220000000, 0.567161100000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 55 coordinates: [ 0.860069840000000, 0.283828220000000, 0.932838900000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 56 coordinates: [ 0.860069840000000, 0.783828220000000, 0.932838900000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 57 coordinates: [ 0.639930160000000, 0.466171780000000, 0.067161100000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 58 coordinates: [ 0.639930160000000, 0.966171780000000, 0.067161100000000 ] mass: 74.921600 reduced_to: 49 - symbol: As # 59 coordinates: [ 0.860069840000000, 0.216171780000000, 0.432838900000000 ] mass: 74.921600 reduced_to: 51 - symbol: As # 60 coordinates: [ 0.860069840000000, 0.716171780000000, 0.432838900000000 ] mass: 74.921600 reduced_to: 51 - symbol: As # 61 coordinates: [ 0.139930160000000, 0.283828220000000, 0.567161100000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 62 coordinates: [ 0.139930160000000, 0.783828220000000, 0.567161100000000 ] mass: 74.921600 reduced_to: 53 - symbol: As # 63 coordinates: [ 0.360069840000000, 0.033828220000000, 0.932838900000000 ] mass: 74.921600 reduced_to: 55 - symbol: As # 64 coordinates: [ 0.360069840000000, 0.533828220000000, 0.932838900000000 ] mass: 74.921600 reduced_to: 55 - symbol: S # 65 coordinates: [ 0.343077570000000, 0.146550075000000, 0.407566890000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.343077570000000, 0.646550075000000, 0.407566890000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.576308850000000, 0.419331055000000, 0.178069130000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.576308850000000, 0.919331055000000, 0.178069130000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.661935210000000, 0.167824610000000, 0.368068570000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.661935210000000, 0.667824610000000, 0.368068570000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.338064790000000, 0.167824610000000, 0.131931430000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.338064790000000, 0.667824610000000, 0.131931430000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 73 coordinates: [ 0.423691150000000, 0.419331055000000, 0.321930870000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.423691150000000, 0.919331055000000, 0.321930870000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.338064790000000, 0.332175390000000, 0.631931430000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 76 coordinates: [ 0.338064790000000, 0.832175390000000, 0.631931430000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 77 coordinates: [ 0.661935210000000, 0.332175390000000, 0.868068570000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.661935210000000, 0.832175390000000, 0.868068570000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.423691150000000, 0.080668945000000, 0.821930870000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.423691150000000, 0.580668945000000, 0.821930870000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 81 coordinates: [ 0.843077570000000, 0.103449925000000, 0.907566890000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.843077570000000, 0.603449925000000, 0.907566890000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.156922430000000, 0.396550075000000, 0.092433110000000 ] mass: 32.065000 reduced_to: 83 - symbol: S # 84 coordinates: [ 0.156922430000000, 0.896550075000000, 0.092433110000000 ] mass: 32.065000 reduced_to: 83 - symbol: S # 85 coordinates: [ 0.656922430000000, 0.353449925000000, 0.592433110000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.656922430000000, 0.853449925000000, 0.592433110000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.576308850000000, 0.080668945000000, 0.678069130000000 ] mass: 32.065000 reduced_to: 87 - symbol: S # 88 coordinates: [ 0.576308850000000, 0.580668945000000, 0.678069130000000 ] mass: 32.065000 reduced_to: 87 - symbol: S # 89 coordinates: [ 0.843077570000000, 0.396550075000000, 0.407566890000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 90 coordinates: [ 0.843077570000000, 0.896550075000000, 0.407566890000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 91 coordinates: [ 0.076308850000000, 0.169331055000000, 0.178069130000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 92 coordinates: [ 0.076308850000000, 0.669331055000000, 0.178069130000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 93 coordinates: [ 0.161935210000000, 0.417824610000000, 0.368068570000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 94 coordinates: [ 0.161935210000000, 0.917824610000000, 0.368068570000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 95 coordinates: [ 0.838064790000000, 0.417824610000000, 0.131931430000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 96 coordinates: [ 0.838064790000000, 0.917824610000000, 0.131931430000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 97 coordinates: [ 0.923691150000000, 0.169331055000000, 0.321930870000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 98 coordinates: [ 0.923691150000000, 0.669331055000000, 0.321930870000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 99 coordinates: [ 0.838064790000000, 0.082175390000000, 0.631931430000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 100 coordinates: [ 0.838064790000000, 0.582175390000000, 0.631931430000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 101 coordinates: [ 0.161935210000000, 0.082175390000000, 0.868068570000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 102 coordinates: [ 0.161935210000000, 0.582175390000000, 0.868068570000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 103 coordinates: [ 0.923691150000000, 0.330668945000000, 0.821930870000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 104 coordinates: [ 0.923691150000000, 0.830668945000000, 0.821930870000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 105 coordinates: [ 0.343077570000000, 0.353449925000000, 0.907566890000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 106 coordinates: [ 0.343077570000000, 0.853449925000000, 0.907566890000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 107 coordinates: [ 0.656922430000000, 0.146550075000000, 0.092433110000000 ] mass: 32.065000 reduced_to: 83 - symbol: S # 108 coordinates: [ 0.656922430000000, 0.646550075000000, 0.092433110000000 ] mass: 32.065000 reduced_to: 83 - symbol: S # 109 coordinates: [ 0.156922430000000, 0.103449925000000, 0.592433110000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 110 coordinates: [ 0.156922430000000, 0.603449925000000, 0.592433110000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 111 coordinates: [ 0.076308850000000, 0.330668945000000, 0.678069130000000 ] mass: 32.065000 reduced_to: 87 - symbol: S # 112 coordinates: [ 0.076308850000000, 0.830668945000000, 0.678069130000000 ] mass: 32.065000 reduced_to: 87displacements:- atom: 1 displacement: [ 0.0099999954645696, 0.0000000000000000, -0.0000095241056341 ] forces: - [ -0.0146219400000000, 0.0074358200000000, 0.0137033300000000 ] - [ -0.0012003400000000, 0.0026833800000000, 0.0033416100000000 ] - [ 0.0011789400000000, 0.0024154800000000, -0.0033580200000000 ] - [ 0.0011780500000000, 0.0026618700000000, -0.0032571900000000 ] - [ -0.0008235200000000, 0.0004112400000000, -0.0009955000000000 ] - [ -0.0017873600000000, -0.0002036200000000, -0.0007575300000000 ] - [ 0.0017963200000000, 0.0001259600000000, 0.0007696700000000 ] - [ 0.0018431900000000, 0.0001656200000000, 0.0008139000000000 ] - [ 0.0007651900000000, 0.0003221100000000, -0.0010647100000000 ] - [ 0.0007706100000000, 0.0003112800000000, -0.0010281300000000 ] - [ 0.0009480400000000, -0.0006459000000000, -0.0008200700000000 ] - [ 0.0007824700000000, -0.0003213500000000, -0.0010539500000000 ] - [ 0.0012423900000000, -0.0027038000000000, -0.0033314400000000 ] - [ 0.0011429300000000, -0.0025346900000000, -0.0033921200000000 ] - [ -0.0007482200000000, 0.0003511400000000, 0.0010887900000000 ] - [ -0.0007066700000000, 0.0003062200000000, 0.0011213700000000 ] - [ 0.0020646600000000, -0.0000537200000000, 0.0008168200000000 ] - [ 0.0018268800000000, -0.0001659300000000, 0.0007669500000000 ] - [ -0.0006996700000000, -0.0004187100000000, 0.0010642200000000 ] - [ -0.0006469000000000, -0.0003287800000000, 0.0010731300000000 ] - [ -0.0012418300000000, -0.0026679000000000, 0.0033361800000000 ] - [ -0.0012080400000000, -0.0026829500000000, 0.0033554500000000 ] - [ -0.0018072400000000, 0.0001558600000000, -0.0007634300000000 ] - [ -0.0017722000000000, 0.0001558200000000, -0.0007801500000000 ] - [ -0.0011652500000000, 0.0026884100000000, 0.0033293400000000 ] - [ -0.0011662200000000, 0.0026326000000000, 0.0033209500000000 ] - [ 0.0006917600000000, 0.0025993600000000, -0.0035884200000000 ] - [ 0.0012257900000000, 0.0026761800000000, -0.0033219800000000 ] - [ -0.0017834900000000, 0.0004788600000000, -0.0007115700000000 ] - [ -0.0017627400000000, -0.0004530400000000, -0.0006911000000000 ] - [ 0.0017986600000000, 0.0002115500000000, 0.0008069300000000 ] - [ 0.0017977200000000, 0.0001813700000000, 0.0007492700000000 ] - [ 0.0003931400000000, 0.0008012600000000, -0.0017546000000000 ] - [ 0.0007933200000000, 0.0003463000000000, -0.0010575300000000 ] - [ 0.0007444600000000, -0.0003235300000000, -0.0011036600000000 ] - [ 0.0009604800000000, -0.0002752500000000, -0.0017875300000000 ] - [ 0.0012370600000000, -0.0026872100000000, -0.0033319300000000 ] - [ 0.0012348100000000, -0.0026883900000000, -0.0033221400000000 ] - [ -0.0008128700000000, 0.0003037000000000, 0.0010320500000000 ] - [ -0.0007588100000000, 0.0003224200000000, 0.0010699700000000 ] - [ 0.0017322500000000, 0.0000592200000000, 0.0006259500000000 ] - [ 0.0017018700000000, -0.0000733100000000, 0.0006797100000000 ] - [ -0.0006722000000000, -0.0002675100000000, 0.0010997800000000 ] - [ -0.0003367900000000, -0.0013440500000000, 0.0056529600000000 ] - [ -0.0012280200000000, -0.0026758400000000, 0.0033350300000000 ] - [ -0.0012835400000000, -0.0026960000000000, 0.0033139500000000 ] - [ -0.0018140200000000, 0.0001333400000000, -0.0007851200000000 ] - [ -0.0018089200000000, 0.0001423300000000, -0.0007624600000000 ] - [ -0.0028136600000000, 0.0046629700000000, -0.0010863200000000 ] - [ -0.0033596800000000, 0.0076235700000000, -0.0013604600000000 ] - [ 0.0019284400000000, 0.0063157700000000, 0.0062403100000000 ] - [ 0.0026340400000000, 0.0067968800000000, 0.0021123800000000 ] - [ -0.0026658100000000, -0.0068721300000000, -0.0021599700000000 ] - [ -0.0027754600000000, -0.0068015700000000, -0.0023486500000000 ] - [ 0.0024344600000000, -0.0068252400000000, 0.0022882500000000 ] - [ 0.0027082800000000, -0.0071467000000000, 0.0021140900000000 ] - [ -0.0009160800000000, 0.0060020600000000, -0.0018505200000000 ] - [ -0.0027945900000000, 0.0068877100000000, -0.0022438900000000 ] - [ 0.0027079600000000, 0.0070638300000000, 0.0022706900000000 ] - [ 0.0028022600000000, 0.0067741800000000, 0.0021462400000000 ] - [ -0.0026622900000000, -0.0068511600000000, -0.0021771100000000 ] - [ -0.0027074900000000, -0.0068099500000000, -0.0022176300000000 ] - [ 0.0026827500000000, -0.0068643900000000, 0.0021762700000000 ] - [ 0.0028009600000000, -0.0068207600000000, 0.0021750800000000 ] - [ -0.0080628400000000, -0.0048019400000000, 0.0084965000000000 ] - [ -0.0083130700000000, -0.0047327700000000, 0.0082940600000000 ] - [ -0.0065269400000000, -0.0028339500000000, 0.0039706400000000 ] - [ -0.0063026400000000, -0.0026357200000000, 0.0035855500000000 ] - [ -0.0027418600000000, 0.0005669400000000, -0.0056835800000000 ] - [ -0.0027314400000000, 0.0006476300000000, -0.0056116600000000 ] - [ 0.0024582800000000, 0.0005682900000000, 0.0054383300000000 ] - [ 0.0029275500000000, 0.0007306300000000, 0.0055664100000000 ] - [ 0.0063778600000000, -0.0027222400000000, -0.0040551400000000 ] - [ 0.0062978800000000, -0.0026476800000000, -0.0035703500000000 ] - [ 0.0026488500000000, -0.0005938700000000, 0.0055478000000000 ] - [ 0.0026356900000000, -0.0006262200000000, 0.0055762900000000 ] - [ -0.0025755900000000, -0.0006362100000000, -0.0056102700000000 ] - [ -0.0026480700000000, -0.0005782100000000, -0.0055911500000000 ] - [ 0.0062517900000000, 0.0026328600000000, -0.0035688400000000 ] - [ 0.0062217000000000, 0.0026339000000000, -0.0035461300000000 ] - [ -0.0080188900000000, 0.0049538800000000, 0.0084180600000000 ] - [ -0.0077273900000000, 0.0049192200000000, 0.0084229900000000 ] - [ 0.0144303500000000, -0.0090284600000000, -0.0202883800000000 ] - [ 0.0081193900000000, -0.0047677400000000, -0.0086874600000000 ] - [ 0.0080528200000000, 0.0048613200000000, -0.0085228500000000 ] - [ 0.0080707700000000, 0.0049022700000000, -0.0084750600000000 ] - [ -0.0062817400000000, 0.0026384600000000, 0.0035582700000000 ] - [ -0.0062751400000000, 0.0026515800000000, 0.0035614000000000 ] - [ -0.0080292000000000, -0.0050562900000000, 0.0086464800000000 ] - [ -0.0080972700000000, -0.0048843900000000, 0.0084655600000000 ] - [ -0.0057785800000000, -0.0026649000000000, 0.0030532400000000 ] - [ -0.0048554200000000, -0.0067299300000000, 0.0036301900000000 ] - [ 0.0001544600000000, 0.0050701900000000, -0.0124268900000000 ] - [ -0.0025698100000000, 0.0006698800000000, -0.0055392100000000 ] - [ 0.0027435400000000, 0.0031065800000000, 0.0057898800000000 ] - [ 0.0028003400000000, 0.0005057900000000, 0.0056465400000000 ] - [ 0.0062988300000000, -0.0027215900000000, -0.0035765600000000 ] - [ 0.0066469900000000, -0.0030985400000000, -0.0036329900000000 ] - [ 0.0026221200000000, -0.0006182400000000, 0.0055920400000000 ] - [ 0.0026944900000000, -0.0006302700000000, 0.0056245800000000 ] - [ -0.0026309700000000, -0.0006073200000000, -0.0056128300000000 ] - [ -0.0026538300000000, -0.0006599000000000, -0.0054952800000000 ] - [ 0.0064907000000000, 0.0027054400000000, -0.0034630500000000 ] - [ 0.0063218400000000, 0.0027269000000000, -0.0035907000000000 ] - [ -0.0081784200000000, 0.0048651200000000, 0.0084648900000000 ] - [ -0.0080987000000000, 0.0048958500000000, 0.0084560500000000 ] - [ 0.0081067000000000, -0.0050443700000000, -0.0084767800000000 ] - [ 0.0080242900000000, -0.0048787500000000, -0.0084531900000000 ] - [ 0.0080736000000000, 0.0049371100000000, -0.0084734200000000 ] - [ 0.0081142300000000, 0.0047658700000000, -0.0084962500000000 ] - [ -0.0062370200000000, 0.0026290700000000, 0.0035519000000000 ] - [ -0.0062485100000000, 0.0026124000000000, 0.0035645300000000 ]- atom: 1 displacement: [ -0.0099999954645696, 0.0000000000000000, 0.0000095241056341 ] forces: - [ 0.0118076300000000, -0.0019752500000000, -0.0066290100000000 ] - [ -0.0012452300000000, 0.0026706300000000, 0.0033225100000000 ] - [ 0.0012695200000000, 0.0029298100000000, -0.0033110100000000 ] - [ 0.0012688900000000, 0.0026867200000000, -0.0034093000000000 ] - [ -0.0027817900000000, -0.0007098300000000, -0.0005495100000000 ] - [ -0.0018243300000000, -0.0000933400000000, -0.0007755200000000 ] - [ 0.0018201300000000, 0.0001753300000000, 0.0007628900000000 ] - [ 0.0017710800000000, 0.0001336900000000, 0.0007178500000000 ] - [ 0.0007441800000000, 0.0003295300000000, -0.0010968100000000 ] - [ 0.0007380200000000, 0.0003397500000000, -0.0011338000000000 ] - [ 0.0005637800000000, -0.0000123100000000, -0.0013331400000000 ] - [ 0.0007262800000000, -0.0003306700000000, -0.0011060900000000 ] - [ 0.0012080600000000, -0.0026481700000000, -0.0033340500000000 ] - [ 0.0013078000000000, -0.0028175900000000, -0.0032737900000000 ] - [ -0.0007575700000000, 0.0003013600000000, 0.0010738400000000 ] - [ -0.0007973200000000, 0.0003467300000000, 0.0010410400000000 ] - [ 0.0015526600000000, -0.0002398500000000, 0.0007165300000000 ] - [ 0.0017890400000000, -0.0001334000000000, 0.0007664800000000 ] - [ -0.0008085600000000, -0.0002323000000000, 0.0010963500000000 ] - [ -0.0008599000000000, -0.0003210200000000, 0.0010887100000000 ] - [ -0.0012058900000000, -0.0026825800000000, 0.0033300200000000 ] - [ -0.0012382700000000, -0.0026693200000000, 0.0033105400000000 ] - [ -0.0018032400000000, 0.0001427000000000, -0.0007701700000000 ] - [ -0.0018368400000000, 0.0001433100000000, -0.0007531600000000 ] - [ -0.0012804100000000, 0.0026631300000000, 0.0033356100000000 ] - [ -0.0012802700000000, 0.0027211000000000, 0.0033465100000000 ] - [ 0.0017151300000000, 0.0027503000000000, -0.0030510500000000 ] - [ 0.0012226600000000, 0.0026745200000000, -0.0033436400000000 ] - [ -0.0018258800000000, -0.0007897700000000, -0.0008220400000000 ] - [ -0.0018437700000000, 0.0001561900000000, -0.0008396700000000 ] - [ 0.0018145000000000, 0.0000874700000000, 0.0007268300000000 ] - [ 0.0018163800000000, 0.0001178500000000, 0.0007837000000000 ] - [ 0.0011255200000000, -0.0001543500000000, -0.0003992100000000 ] - [ 0.0007148200000000, 0.0003070700000000, -0.0011025200000000 ] - [ 0.0007635900000000, -0.0003272700000000, -0.0010550700000000 ] - [ 0.0005526400000000, -0.0003786400000000, -0.0003731200000000 ] - [ 0.0012130400000000, -0.0026637100000000, -0.0033354000000000 ] - [ 0.0012157900000000, -0.0026631700000000, -0.0033434200000000 ] - [ -0.0006934500000000, 0.0003505900000000, 0.0011319500000000 ] - [ -0.0007471100000000, 0.0003323500000000, 0.0010899100000000 ] - [ 0.0018828000000000, -0.0003505900000000, 0.0009050700000000 ] - [ 0.0019137300000000, -0.0002263200000000, 0.0008475500000000 ] - [ -0.0008321900000000, -0.0003816600000000, 0.0010622300000000 ] - [ -0.0011521400000000, 0.0007265900000000, -0.0035665300000000 ] - [ -0.0012178100000000, -0.0026746400000000, 0.0033310000000000 ] - [ -0.0011621000000000, -0.0026552600000000, 0.0033538500000000 ] - [ -0.0017950200000000, 0.0001649600000000, -0.0007487300000000 ] - [ -0.0018009900000000, 0.0001550400000000, -0.0007722200000000 ] - [ -0.0025397900000000, 0.0090927200000000, -0.0032769300000000 ] - [ -0.0020320400000000, 0.0060902500000000, -0.0029619100000000 ] - [ 0.0033953800000000, 0.0074031500000000, -0.0018824800000000 ] - [ 0.0027295900000000, 0.0069172000000000, 0.0022344600000000 ] - [ -0.0026924200000000, -0.0068415400000000, -0.0021822500000000 ] - [ -0.0025751500000000, -0.0069243600000000, -0.0019766900000000 ] - [ 0.0029271900000000, -0.0068851300000000, 0.0020561400000000 ] - [ 0.0026654000000000, -0.0065611900000000, 0.0022408500000000 ] - [ -0.0044586100000000, 0.0077360500000000, -0.0024995900000000 ] - [ -0.0025742700000000, 0.0068216200000000, -0.0021081700000000 ] - [ 0.0026624600000000, 0.0066464200000000, 0.0020772000000000 ] - [ 0.0025662700000000, 0.0069418700000000, 0.0022035500000000 ] - [ -0.0027033000000000, -0.0068580500000000, -0.0021798300000000 ] - [ -0.0026560700000000, -0.0069004800000000, -0.0021352700000000 ] - [ 0.0026878500000000, -0.0068481800000000, 0.0021751700000000 ] - [ 0.0025562200000000, -0.0068968300000000, 0.0021668600000000 ] - [ -0.0080818700000000, -0.0049733200000000, 0.0084354900000000 ] - [ -0.0078345300000000, -0.0050417200000000, 0.0086371800000000 ] - [ -0.0060153100000000, -0.0024503700000000, 0.0031667500000000 ] - [ -0.0062361500000000, -0.0026493000000000, 0.0035500700000000 ] - [ -0.0025144400000000, 0.0006648900000000, -0.0054912600000000 ] - [ -0.0025090300000000, 0.0005878400000000, -0.0055550100000000 ] - [ 0.0028001900000000, 0.0006625800000000, 0.0057344200000000 ] - [ 0.0023427900000000, 0.0005073600000000, 0.0056057500000000 ] - [ 0.0061723500000000, -0.0025634000000000, -0.0030862400000000 ] - [ 0.0062473700000000, -0.0026383600000000, -0.0035671100000000 ] - [ 0.0026137000000000, -0.0006357600000000, 0.0056276000000000 ] - [ 0.0026369200000000, -0.0006001600000000, 0.0056021500000000 ] - [ -0.0026886200000000, -0.0005919600000000, -0.0055671100000000 ] - [ -0.0026117300000000, -0.0006504100000000, -0.0055853100000000 ] - [ 0.0062929900000000, 0.0026535300000000, -0.0035676200000000 ] - [ 0.0063171500000000, 0.0026499000000000, -0.0035839400000000 ] - [ -0.0081276500000000, 0.0048172600000000, 0.0085133400000000 ] - [ -0.0084207000000000, 0.0048554700000000, 0.0085057100000000 ] - [ 0.0017816200000000, -0.0009316600000000, 0.0030340300000000 ] - [ 0.0080370000000000, -0.0050010600000000, -0.0082481900000000 ] - [ 0.0080962800000000, 0.0049211300000000, -0.0084125800000000 ] - [ 0.0080786000000000, 0.0048752400000000, -0.0084562700000000 ] - [ -0.0062568100000000, 0.0026471700000000, 0.0035757900000000 ] - [ -0.0062602200000000, 0.0026334200000000, 0.0035688600000000 ] - [ -0.0081184400000000, -0.0047183500000000, 0.0082845600000000 ] - [ -0.0080489100000000, -0.0049052600000000, 0.0084688600000000 ] - [ -0.0067639600000000, -0.0026243700000000, 0.0040889200000000 ] - [ -0.0076343200000000, 0.0014100700000000, 0.0034829900000000 ] - [ -0.0053050200000000, -0.0038181900000000, 0.0012041800000000 ] - [ -0.0026880300000000, 0.0005590200000000, -0.0056358200000000 ] - [ 0.0025235700000000, -0.0019325800000000, 0.0053785300000000 ] - [ 0.0024569900000000, 0.0007260500000000, 0.0055272100000000 ] - [ 0.0062416300000000, -0.0025623800000000, -0.0035568800000000 ] - [ 0.0058741600000000, -0.0021687600000000, -0.0034849800000000 ] - [ 0.0026369400000000, -0.0006116200000000, 0.0055812100000000 ] - [ 0.0025606900000000, -0.0006014100000000, 0.0055463800000000 ] - [ -0.0026254900000000, -0.0006204000000000, -0.0055619000000000 ] - [ -0.0025946100000000, -0.0005710000000000, -0.0056779500000000 ] - [ 0.0060555300000000, 0.0025823800000000, -0.0036787800000000 ] - [ 0.0062229800000000, 0.0025592700000000, -0.0035474100000000 ] - [ -0.0079636000000000, 0.0049201100000000, 0.0084672100000000 ] - [ -0.0080460600000000, 0.0048795600000000, 0.0084759400000000 ] - [ 0.0080413900000000, -0.0047295000000000, -0.0084541500000000 ] - [ 0.0081233900000000, -0.0048998800000000, -0.0084814300000000 ] - [ 0.0080752400000000, 0.0048366800000000, -0.0084566600000000 ] - [ 0.0080358700000000, 0.0049975500000000, -0.0084372900000000 ] - [ -0.0063055500000000, 0.0026575900000000, 0.0035864900000000 ] - [ -0.0063006200000000, 0.0026778800000000, 0.0035801600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0035639000000000, -0.0231539800000000, 0.0150295400000000 ] - [ -0.0012171100000000, 0.0030987400000000, 0.0033678600000000 ] - [ 0.0012354300000000, 0.0027709900000000, -0.0033447700000000 ] - [ 0.0014822800000000, 0.0027723500000000, -0.0031627400000000 ] - [ -0.0025665500000000, -0.0008851500000000, -0.0009594000000000 ] - [ -0.0017473300000000, 0.0001941200000000, -0.0006529100000000 ] - [ 0.0018047700000000, 0.0001918000000000, 0.0007631900000000 ] - [ 0.0017793600000000, 0.0000972000000000, 0.0007293000000000 ] - [ 0.0007483900000000, 0.0003495100000000, -0.0010895900000000 ] - [ 0.0007417700000000, 0.0003191000000000, -0.0011327900000000 ] - [ 0.0007303200000000, -0.0003513800000000, -0.0010898500000000 ] - [ 0.0007713200000000, -0.0003039100000000, -0.0010438700000000 ] - [ 0.0011961700000000, -0.0026148200000000, -0.0033577900000000 ] - [ 0.0013633300000000, -0.0028107700000000, -0.0032723000000000 ] - [ -0.0007929200000000, 0.0003480900000000, 0.0010536100000000 ] - [ -0.0007321300000000, 0.0003454900000000, 0.0011427000000000 ] - [ 0.0017375500000000, -0.0002232100000000, 0.0007441400000000 ] - [ 0.0018214900000000, -0.0000951800000000, 0.0007756000000000 ] - [ -0.0008677000000000, -0.0002725600000000, 0.0010912600000000 ] - [ -0.0007029100000000, -0.0002305500000000, 0.0010581200000000 ] - [ -0.0012312500000000, -0.0026576500000000, 0.0033389600000000 ] - [ -0.0012160800000000, -0.0027062000000000, 0.0033194100000000 ] - [ -0.0018036100000000, 0.0001513800000000, -0.0007611100000000 ] - [ -0.0018348900000000, 0.0001602700000000, -0.0007673000000000 ] - [ -0.0012679300000000, 0.0026998800000000, 0.0033060700000000 ] - [ -0.0012120000000000, 0.0027006300000000, 0.0033750900000000 ] - [ 0.0012938900000000, 0.0025424400000000, -0.0032972200000000 ] - [ 0.0012230100000000, 0.0027501200000000, -0.0032595100000000 ] - [ -0.0015899500000000, -0.0000652100000000, -0.0007267900000000 ] - [ -0.0033106400000000, 0.0002610200000000, -0.0009664000000000 ] - [ 0.0018044000000000, 0.0001189400000000, 0.0007431500000000 ] - [ 0.0018141100000000, 0.0000566200000000, 0.0007990300000000 ] - [ 0.0013921600000000, -0.0003103900000000, -0.0003847100000000 ] - [ 0.0006912500000000, 0.0003416500000000, -0.0012127300000000 ] - [ 0.0007427300000000, -0.0002375600000000, -0.0010961400000000 ] - [ 0.0009097400000000, -0.0008868200000000, -0.0008166000000000 ] - [ 0.0012114600000000, -0.0026081100000000, -0.0033116300000000 ] - [ 0.0012102100000000, -0.0027119000000000, -0.0033549400000000 ] - [ -0.0007415700000000, 0.0003150700000000, 0.0010952700000000 ] - [ -0.0007472600000000, 0.0003430200000000, 0.0010889000000000 ] - [ 0.0019517600000000, 0.0002555000000000, 0.0004612900000000 ] - [ 0.0016028000000000, -0.0000120300000000, 0.0015655100000000 ] - [ -0.0008540000000000, -0.0001087800000000, 0.0011368000000000 ] - [ -0.0026854700000000, -0.0020272600000000, -0.0039127600000000 ] - [ -0.0012229400000000, -0.0026594500000000, 0.0033349000000000 ] - [ -0.0012025600000000, -0.0026168900000000, 0.0033274000000000 ] - [ -0.0017997200000000, 0.0001704000000000, -0.0007303200000000 ] - [ -0.0017865700000000, 0.0001396000000000, -0.0007823500000000 ] - [ -0.0023843700000000, 0.0101739300000000, -0.0023805500000000 ] - [ 0.0016402500000000, 0.0078574000000000, -0.0066072300000000 ] - [ 0.0011576000000000, 0.0062220800000000, 0.0023789000000000 ] - [ 0.0026798000000000, 0.0069789300000000, 0.0022678200000000 ] - [ -0.0026794200000000, -0.0067882100000000, -0.0021424100000000 ] - [ -0.0027402400000000, -0.0069333700000000, -0.0022630400000000 ] - [ 0.0029828400000000, -0.0067071400000000, 0.0022778400000000 ] - [ 0.0025263400000000, -0.0068179400000000, 0.0018748200000000 ] - [ -0.0020809500000000, 0.0061753900000000, -0.0018027600000000 ] - [ -0.0029651000000000, 0.0069855700000000, -0.0023749900000000 ] - [ 0.0027049400000000, 0.0068900600000000, 0.0021541600000000 ] - [ 0.0026312100000000, 0.0070472700000000, 0.0021294500000000 ] - [ -0.0026477800000000, -0.0067692700000000, -0.0022515400000000 ] - [ -0.0026746200000000, -0.0070127600000000, -0.0020404200000000 ] - [ 0.0027019600000000, -0.0067379900000000, 0.0021779600000000 ] - [ 0.0025296300000000, -0.0071082400000000, 0.0021446400000000 ] - [ -0.0081064800000000, -0.0049744600000000, 0.0084381200000000 ] - [ -0.0079409900000000, -0.0045378600000000, 0.0085845400000000 ] - [ -0.0062725500000000, -0.0024712100000000, 0.0035035700000000 ] - [ -0.0062409000000000, -0.0027630300000000, 0.0035879200000000 ] - [ -0.0026596000000000, 0.0006029500000000, -0.0055873500000000 ] - [ -0.0025498800000000, 0.0005829300000000, -0.0056324200000000 ] - [ 0.0029599600000000, 0.0001360100000000, 0.0056203800000000 ] - [ 0.0020458400000000, 0.0007691000000000, 0.0054604500000000 ] - [ 0.0059540000000000, -0.0026682000000000, -0.0041987400000000 ] - [ 0.0062977600000000, -0.0026729400000000, -0.0036552500000000 ] - [ 0.0026301200000000, -0.0006280900000000, 0.0055556800000000 ] - [ 0.0026260900000000, -0.0005776700000000, 0.0055704700000000 ] - [ -0.0027308300000000, -0.0006379800000000, -0.0056536000000000 ] - [ -0.0025206900000000, -0.0006015600000000, -0.0054551300000000 ] - [ 0.0062732000000000, 0.0026159400000000, -0.0035651500000000 ] - [ 0.0063153900000000, 0.0026941000000000, -0.0035609100000000 ] - [ -0.0080902100000000, 0.0047128200000000, 0.0084713800000000 ] - [ -0.0081669400000000, 0.0051785100000000, 0.0087429100000000 ] - [ 0.0043332700000000, -0.0042241000000000, -0.0013803600000000 ] - [ 0.0073582900000000, -0.0063394700000000, -0.0080382500000000 ] - [ 0.0080680800000000, 0.0049330200000000, -0.0085058700000000 ] - [ 0.0080783800000000, 0.0048550100000000, -0.0084540700000000 ] - [ -0.0062656000000000, 0.0026343100000000, 0.0035585200000000 ] - [ -0.0062626700000000, 0.0026742500000000, 0.0036029300000000 ] - [ -0.0081519900000000, -0.0048914300000000, 0.0084735200000000 ] - [ -0.0080869100000000, -0.0049176800000000, 0.0084903900000000 ] - [ -0.0069238600000000, -0.0033743800000000, 0.0042149700000000 ] - [ -0.0091098200000000, 0.0198573000000000, 0.0040846600000000 ] - [ 0.0015159000000000, 0.0033281200000000, -0.0174349700000000 ] - [ -0.0026730300000000, 0.0004950200000000, -0.0056650500000000 ] - [ 0.0016413800000000, 0.0006744500000000, 0.0052444500000000 ] - [ 0.0030907200000000, 0.0003257100000000, 0.0058355200000000 ] - [ 0.0062462100000000, -0.0026485700000000, -0.0035075700000000 ] - [ 0.0062089400000000, -0.0025650000000000, -0.0036262900000000 ] - [ 0.0026111900000000, -0.0006336500000000, 0.0055681200000000 ] - [ 0.0026435500000000, -0.0005938400000000, 0.0056503300000000 ] - [ -0.0026507900000000, -0.0006642000000000, -0.0054834100000000 ] - [ -0.0026137500000000, -0.0004377000000000, -0.0057128700000000 ] - [ 0.0060849000000000, 0.0026107800000000, -0.0037574400000000 ] - [ 0.0062207900000000, 0.0025667900000000, -0.0034113200000000 ] - [ -0.0078557300000000, 0.0049721700000000, 0.0083969700000000 ] - [ -0.0080841200000000, 0.0048626300000000, 0.0084988300000000 ] - [ 0.0081519800000000, -0.0051517300000000, -0.0084408900000000 ] - [ 0.0079654900000000, -0.0046759700000000, -0.0083950900000000 ] - [ 0.0080645300000000, 0.0047959800000000, -0.0084513300000000 ] - [ 0.0080590800000000, 0.0050628000000000, -0.0083745700000000 ] - [ -0.0062635900000000, 0.0026416600000000, 0.0035332300000000 ] - [ -0.0062967400000000, 0.0026684600000000, 0.0035568000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0058756200000000, 0.0271375000000000, -0.0078685600000000 ] - [ -0.0012318500000000, 0.0022486700000000, 0.0032947600000000 ] - [ 0.0012114400000000, 0.0025819800000000, -0.0033217700000000 ] - [ 0.0009675700000000, 0.0025823100000000, -0.0035028500000000 ] - [ -0.0010467500000000, 0.0005898800000000, -0.0005724800000000 ] - [ -0.0018654900000000, -0.0004961900000000, -0.0008811900000000 ] - [ 0.0018068800000000, 0.0001093500000000, 0.0007704900000000 ] - [ 0.0018334400000000, 0.0002052300000000, 0.0008090500000000 ] - [ 0.0007590400000000, 0.0003000600000000, -0.0010709400000000 ] - [ 0.0007643200000000, 0.0003327200000000, -0.0010267500000000 ] - [ 0.0007757100000000, -0.0002985700000000, -0.0010723500000000 ] - [ 0.0007351700000000, -0.0003447400000000, -0.0011161300000000 ] - [ 0.0012532100000000, -0.0027384600000000, -0.0033068100000000 ] - [ 0.0010815600000000, -0.0025399500000000, -0.0033918200000000 ] - [ -0.0007155900000000, 0.0003032700000000, 0.0011070800000000 ] - [ -0.0007730500000000, 0.0003057700000000, 0.0010157300000000 ] - [ 0.0018732600000000, -0.0000734700000000, 0.0007897500000000 ] - [ 0.0017882000000000, -0.0002025200000000, 0.0007573700000000 ] - [ -0.0006400100000000, -0.0003756100000000, 0.0010691200000000 ] - [ -0.0008056300000000, -0.0004188600000000, 0.0011016600000000 ] - [ -0.0012184600000000, -0.0026934100000000, 0.0033285400000000 ] - [ -0.0012316600000000, -0.0026427200000000, 0.0033475800000000 ] - [ -0.0018091100000000, 0.0001505200000000, -0.0007684000000000 ] - [ -0.0017775500000000, 0.0001379400000000, -0.0007654300000000 ] - [ -0.0011816800000000, 0.0026537200000000, 0.0033603100000000 ] - [ -0.0012372600000000, 0.0026545000000000, 0.0032892100000000 ] - [ 0.0011449200000000, 0.0028098900000000, -0.0033644000000000 ] - [ 0.0012255700000000, 0.0026020900000000, -0.0034061800000000 ] - [ -0.0020255600000000, -0.0002299900000000, -0.0008078200000000 ] - [ -0.0003005500000000, -0.0005556700000000, -0.0005710000000000 ] - [ 0.0018055000000000, 0.0001783700000000, 0.0007917500000000 ] - [ 0.0017960700000000, 0.0002474500000000, 0.0007364600000000 ] - [ 0.0001034800000000, 0.0009675200000000, -0.0017753700000000 ] - [ 0.0008143300000000, 0.0003103900000000, -0.0009462000000000 ] - [ 0.0007641000000000, -0.0004146100000000, -0.0010640300000000 ] - [ 0.0005886500000000, 0.0002420200000000, -0.0013524100000000 ] - [ 0.0012364300000000, -0.0027458700000000, -0.0033547200000000 ] - [ 0.0012368400000000, -0.0026397200000000, -0.0033086000000000 ] - [ -0.0007664200000000, 0.0003358100000000, 0.0010648600000000 ] - [ -0.0007599300000000, 0.0003082100000000, 0.0010725700000000 ] - [ 0.0016576700000000, -0.0005588300000000, 0.0010737800000000 ] - [ 0.0020082600000000, -0.0002820100000000, -0.0000307900000000 ] - [ -0.0006527800000000, -0.0005429100000000, 0.0010238400000000 ] - [ 0.0011710600000000, 0.0013561000000000, 0.0060434000000000 ] - [ -0.0012255900000000, -0.0026907200000000, 0.0033317400000000 ] - [ -0.0012451400000000, -0.0027361400000000, 0.0033410200000000 ] - [ -0.0018103000000000, 0.0001283400000000, -0.0008016500000000 ] - [ -0.0018262000000000, 0.0001620100000000, -0.0007499400000000 ] - [ -0.0029602200000000, 0.0035293300000000, -0.0019985700000000 ] - [ -0.0070277800000000, 0.0058756900000000, 0.0022656300000000 ] - [ 0.0042362700000000, 0.0075058600000000, 0.0019562800000000 ] - [ 0.0026911200000000, 0.0067275400000000, 0.0020932400000000 ] - [ -0.0026907600000000, -0.0069157700000000, -0.0022223700000000 ] - [ -0.0026241000000000, -0.0067762500000000, -0.0020856200000000 ] - [ 0.0023790000000000, -0.0070081400000000, 0.0020663600000000 ] - [ 0.0028395300000000, -0.0068951000000000, 0.0024727200000000 ] - [ -0.0032742100000000, 0.0075366000000000, -0.0025255300000000 ] - [ -0.0024075000000000, 0.0067197400000000, -0.0019887200000000 ] - [ 0.0026560200000000, 0.0068252000000000, 0.0021869700000000 ] - [ 0.0027359400000000, 0.0066652400000000, 0.0022241100000000 ] - [ -0.0027193300000000, -0.0069467700000000, -0.0020901800000000 ] - [ -0.0026974900000000, -0.0066897800000000, -0.0023214900000000 ] - [ 0.0026664300000000, -0.0069673300000000, 0.0021910200000000 ] - [ 0.0028371400000000, -0.0066055000000000, 0.0022101600000000 ] - [ -0.0080389000000000, -0.0048051700000000, 0.0084952800000000 ] - [ -0.0081955100000000, -0.0052446300000000, 0.0083687900000000 ] - [ -0.0062766300000000, -0.0028167700000000, 0.0036347800000000 ] - [ -0.0062987900000000, -0.0025202200000000, 0.0035438900000000 ] - [ -0.0026005100000000, 0.0006293200000000, -0.0055866400000000 ] - [ -0.0027071400000000, 0.0006497300000000, -0.0055389400000000 ] - [ 0.0022982000000000, 0.0010958900000000, 0.0055550600000000 ] - [ 0.0032258500000000, 0.0004624200000000, 0.0057170500000000 ] - [ 0.0065826800000000, -0.0026098500000000, -0.0029196700000000 ] - [ 0.0062392300000000, -0.0026102300000000, -0.0034735000000000 ] - [ 0.0026246300000000, -0.0006016400000000, 0.0056160600000000 ] - [ 0.0026319300000000, -0.0006528500000000, 0.0056049400000000 ] - [ -0.0025282700000000, -0.0005910300000000, -0.0055210000000000 ] - [ -0.0027362800000000, -0.0006285900000000, -0.0057179200000000 ] - [ 0.0062687200000000, 0.0026715800000000, -0.0035712100000000 ] - [ 0.0062213900000000, 0.0025907000000000, -0.0035688700000000 ] - [ -0.0080579400000000, 0.0050656100000000, 0.0084627900000000 ] - [ -0.0079807600000000, 0.0046017700000000, 0.0081890100000000 ] - [ 0.0118783200000000, -0.0055888800000000, -0.0156752700000000 ] - [ 0.0087972800000000, -0.0034148100000000, -0.0089012100000000 ] - [ 0.0080782400000000, 0.0048410200000000, -0.0084251900000000 ] - [ 0.0080689800000000, 0.0049219900000000, -0.0084773200000000 ] - [ -0.0062776800000000, 0.0026530600000000, 0.0035757100000000 ] - [ -0.0062810500000000, 0.0026121200000000, 0.0035341600000000 ] - [ -0.0079961900000000, -0.0048816300000000, 0.0084607300000000 ] - [ -0.0080608900000000, -0.0048605200000000, 0.0084418100000000 ] - [ -0.0056150300000000, -0.0019191000000000, 0.0029182700000000 ] - [ -0.0035620000000000, -0.0239310300000000, 0.0026593500000000 ] - [ -0.0068016800000000, -0.0020259000000000, 0.0062605400000000 ] - [ -0.0025818500000000, 0.0007376600000000, -0.0055063300000000 ] - [ 0.0036136600000000, 0.0005567900000000, 0.0059261500000000 ] - [ 0.0021590900000000, 0.0009091300000000, 0.0053345800000000 ] - [ 0.0062941000000000, -0.0026377100000000, -0.0036276500000000 ] - [ 0.0063251500000000, -0.0027199500000000, -0.0035009200000000 ] - [ 0.0026472500000000, -0.0005953400000000, 0.0056065500000000 ] - [ 0.0026172600000000, -0.0006350500000000, 0.0055246300000000 ] - [ -0.0026075700000000, -0.0005653100000000, -0.0056937600000000 ] - [ -0.0026360400000000, -0.0007962400000000, -0.0054592500000000 ] - [ 0.0064603800000000, 0.0026771100000000, -0.0033751900000000 ] - [ 0.0063171000000000, 0.0027196400000000, -0.0037222200000000 ] - [ -0.0082948200000000, 0.0048096300000000, 0.0085367000000000 ] - [ -0.0080625000000000, 0.0049152900000000, 0.0084331900000000 ] - [ 0.0079940300000000, -0.0046279600000000, -0.0084918600000000 ] - [ 0.0081825900000000, -0.0050954800000000, -0.0085372200000000 ] - [ 0.0080820000000000, 0.0049859300000000, -0.0084817000000000 ] - [ 0.0080894400000000, 0.0047074600000000, -0.0085590200000000 ] - [ -0.0062756600000000, 0.0026441700000000, 0.0035969000000000 ] - [ -0.0062443400000000, 0.0026166300000000, 0.0035794400000000 ]- atom: 1 displacement: [ -0.0035210613262065, 0.0000000000000000, 0.0093596008000926 ] forces: - [ 0.0126947600000000, 0.0124379500000000, -0.0680940700000000 ] - [ -0.0012248300000000, 0.0027123700000000, 0.0032233100000000 ] - [ 0.0013134800000000, 0.0026069400000000, -0.0034388900000000 ] - [ 0.0012189600000000, 0.0026895000000000, -0.0034724100000000 ] - [ -0.0029643800000000, -0.0007965600000000, -0.0011398000000000 ] - [ -0.0018400100000000, -0.0001135200000000, -0.0008709900000000 ] - [ 0.0018166800000000, 0.0001389000000000, 0.0008095700000000 ] - [ 0.0018757400000000, 0.0002007800000000, 0.0008438900000000 ] - [ 0.0007558200000000, 0.0003555000000000, -0.0010617900000000 ] - [ 0.0007638700000000, 0.0003223900000000, -0.0010682800000000 ] - [ 0.0008134100000000, -0.0003082100000000, -0.0010475300000000 ] - [ 0.0008224500000000, -0.0002139000000000, -0.0010848800000000 ] - [ 0.0012209300000000, -0.0026887000000000, -0.0032772200000000 ] - [ 0.0011999700000000, -0.0026697500000000, -0.0031232200000000 ] - [ -0.0007451300000000, 0.0003274300000000, 0.0011357300000000 ] - [ -0.0007493300000000, 0.0003521300000000, 0.0012021600000000 ] - [ 0.0018184400000000, -0.0000923800000000, 0.0007166300000000 ] - [ 0.0018104400000000, -0.0001587000000000, 0.0007268200000000 ] - [ -0.0007934100000000, -0.0002690000000000, 0.0010635900000000 ] - [ -0.0007935700000000, -0.0003697700000000, 0.0010844900000000 ] - [ -0.0012158600000000, -0.0026831900000000, 0.0034054500000000 ] - [ -0.0012091300000000, -0.0026606600000000, 0.0033968200000000 ] - [ -0.0018055100000000, 0.0001329900000000, -0.0007234200000000 ] - [ -0.0017988400000000, 0.0001555300000000, -0.0007083900000000 ] - [ -0.0012574300000000, 0.0027095700000000, 0.0032477900000000 ] - [ -0.0012474400000000, 0.0026664700000000, 0.0032527000000000 ] - [ 0.0011446300000000, 0.0026668000000000, -0.0035703500000000 ] - [ 0.0012345500000000, 0.0026071800000000, -0.0034105800000000 ] - [ -0.0017489700000000, -0.0001336900000000, -0.0008334900000000 ] - [ -0.0015882900000000, -0.0002460400000000, -0.0009007900000000 ] - [ 0.0017592800000000, 0.0001715100000000, 0.0007828700000000 ] - [ 0.0017998400000000, 0.0001143200000000, 0.0008165300000000 ] - [ 0.0008441000000000, 0.0000430300000000, 0.0001456500000000 ] - [ 0.0007375300000000, 0.0003051900000000, -0.0010361000000000 ] - [ 0.0007202000000000, -0.0003968500000000, -0.0010407900000000 ] - [ -0.0004151500000000, 0.0003973100000000, -0.0000535200000000 ] - [ 0.0012213700000000, -0.0026520700000000, -0.0032227700000000 ] - [ 0.0012318000000000, -0.0026936400000000, -0.0032708300000000 ] - [ -0.0007726600000000, 0.0003384900000000, 0.0011618100000000 ] - [ -0.0007728400000000, 0.0003089600000000, 0.0011117700000000 ] - [ 0.0017199000000000, -0.0015547400000000, 0.0006625200000000 ] - [ 0.0018293800000000, -0.0000144400000000, 0.0007293300000000 ] - [ -0.0008377500000000, -0.0003865300000000, 0.0010631500000000 ] - [ 0.0042672800000000, -0.0032101100000000, 0.0090050600000000 ] - [ -0.0012217300000000, -0.0026760400000000, 0.0033781300000000 ] - [ -0.0012218000000000, -0.0026606600000000, 0.0034543900000000 ] - [ -0.0018235100000000, 0.0001292600000000, -0.0006909500000000 ] - [ -0.0018112000000000, 0.0001339100000000, -0.0007204300000000 ] - [ -0.0025558000000000, 0.0108380700000000, -0.0025777600000000 ] - [ -0.0028914500000000, 0.0058739400000000, -0.0020309000000000 ] - [ 0.0066799600000000, 0.0081409500000000, 0.0049396300000000 ] - [ 0.0026199200000000, 0.0066523300000000, 0.0021849000000000 ] - [ -0.0026711600000000, -0.0068309700000000, -0.0021625400000000 ] - [ -0.0026667400000000, -0.0068293000000000, -0.0020985800000000 ] - [ 0.0028841700000000, -0.0067624300000000, 0.0022340300000000 ] - [ 0.0026796600000000, -0.0072678400000000, 0.0021036100000000 ] - [ -0.0026742000000000, 0.0068582500000000, -0.0022479700000000 ] - [ -0.0026038300000000, 0.0068716700000000, -0.0020953200000000 ] - [ 0.0026397400000000, 0.0066796800000000, 0.0022098600000000 ] - [ 0.0025431700000000, 0.0069795300000000, 0.0023628100000000 ] - [ -0.0027514500000000, -0.0070133700000000, -0.0017949700000000 ] - [ -0.0027127700000000, -0.0066976300000000, -0.0021631700000000 ] - [ 0.0026522300000000, -0.0068907300000000, 0.0021699100000000 ] - [ 0.0024797300000000, -0.0068879200000000, 0.0022020600000000 ] - [ -0.0080474800000000, -0.0045375100000000, 0.0083926300000000 ] - [ -0.0080104100000000, -0.0051669400000000, 0.0086588200000000 ] - [ -0.0061452800000000, -0.0025469300000000, 0.0035709100000000 ] - [ -0.0062722500000000, -0.0026037600000000, 0.0036359300000000 ] - [ -0.0025391400000000, 0.0006637100000000, -0.0055420300000000 ] - [ -0.0025830700000000, 0.0006049700000000, -0.0055919500000000 ] - [ 0.0027963700000000, 0.0006037600000000, 0.0057436500000000 ] - [ 0.0026045100000000, 0.0005585600000000, 0.0057376200000000 ] - [ 0.0061523300000000, -0.0026532000000000, -0.0033451200000000 ] - [ 0.0062327500000000, -0.0026917800000000, -0.0034640200000000 ] - [ 0.0025997000000000, -0.0006307700000000, 0.0054794200000000 ] - [ 0.0026042200000000, -0.0006197700000000, 0.0055239900000000 ] - [ -0.0027022600000000, -0.0006264600000000, -0.0056611500000000 ] - [ -0.0027338700000000, -0.0005307800000000, -0.0056472300000000 ] - [ 0.0062982700000000, 0.0026601900000000, -0.0036463100000000 ] - [ 0.0063573400000000, 0.0026521900000000, -0.0036554700000000 ] - [ -0.0080955000000000, 0.0048059600000000, 0.0084705600000000 ] - [ -0.0081215600000000, 0.0053267300000000, 0.0081576900000000 ] - [ -0.0070578700000000, 0.0076839100000000, 0.0135377800000000 ] - [ 0.0081469700000000, -0.0044447000000000, -0.0084157800000000 ] - [ 0.0080182700000000, 0.0048845800000000, -0.0085410400000000 ] - [ 0.0080424400000000, 0.0048404700000000, -0.0085044800000000 ] - [ -0.0062661000000000, 0.0026584100000000, 0.0034939300000000 ] - [ -0.0062781700000000, 0.0026367000000000, 0.0034387400000000 ] - [ -0.0079453000000000, -0.0047062400000000, 0.0083519900000000 ] - [ -0.0080570400000000, -0.0049301200000000, 0.0084571100000000 ] - [ -0.0067942300000000, -0.0031772400000000, 0.0041997100000000 ] - [ -0.0053425300000000, -0.0105385100000000, 0.0011845800000000 ] - [ -0.0097588000000000, -0.0146025900000000, 0.0342295100000000 ] - [ -0.0026158500000000, 0.0006294900000000, -0.0055537500000000 ] - [ 0.0034772100000000, 0.0009362800000000, 0.0049828800000000 ] - [ 0.0025294100000000, 0.0006064700000000, 0.0055877200000000 ] - [ 0.0063068700000000, -0.0024502800000000, -0.0035104000000000 ] - [ 0.0060885700000000, -0.0024346300000000, -0.0033722300000000 ] - [ 0.0026152200000000, -0.0006293800000000, 0.0055305800000000 ] - [ 0.0026409500000000, -0.0006274500000000, 0.0054969800000000 ] - [ -0.0026324600000000, -0.0005962200000000, -0.0056039200000000 ] - [ -0.0024736100000000, -0.0005311300000000, -0.0058290700000000 ] - [ 0.0062199800000000, 0.0025861000000000, -0.0037797600000000 ] - [ 0.0063472300000000, 0.0027318400000000, -0.0036869800000000 ] - [ -0.0079813600000000, 0.0048718100000000, 0.0083471900000000 ] - [ -0.0080724600000000, 0.0049385800000000, 0.0084560800000000 ] - [ 0.0080833600000000, -0.0049102200000000, -0.0084500900000000 ] - [ 0.0080462000000000, -0.0048321300000000, -0.0083931500000000 ] - [ 0.0080486000000000, 0.0050123400000000, -0.0085904800000000 ] - [ 0.0081560400000000, 0.0048500100000000, -0.0084707900000000 ] - [ -0.0061194300000000, 0.0025787000000000, 0.0033203000000000 ] - [ -0.0061940300000000, 0.0026074800000000, 0.0034746400000000 ]- atom: 1 displacement: [ 0.0035210613262065, 0.0000000000000000, -0.0093596008000926 ] forces: - [ -0.0154966100000000, -0.0056493100000000, 0.0739685500000000 ] - [ -0.0012241100000000, 0.0026453600000000, 0.0034419000000000 ] - [ 0.0011380500000000, 0.0027478000000000, -0.0032258800000000 ] - [ 0.0012314300000000, 0.0026608000000000, -0.0031895700000000 ] - [ -0.0006292900000000, 0.0004947900000000, -0.0003955700000000 ] - [ -0.0017710700000000, -0.0001835500000000, -0.0006624400000000 ] - [ 0.0017982400000000, 0.0001627600000000, 0.0007251800000000 ] - [ 0.0017350200000000, 0.0000978400000000, 0.0006932800000000 ] - [ 0.0007497200000000, 0.0002959200000000, -0.0010995600000000 ] - [ 0.0007437500000000, 0.0003260900000000, -0.0010929100000000 ] - [ 0.0006949900000000, -0.0003403800000000, -0.0011156800000000 ] - [ 0.0006815800000000, -0.0004389500000000, -0.0010737800000000 ] - [ 0.0012269400000000, -0.0026615800000000, -0.0033896400000000 ] - [ 0.0012500400000000, -0.0026860400000000, -0.0035441900000000 ] - [ -0.0007630400000000, 0.0003227800000000, 0.0010250100000000 ] - [ -0.0007558400000000, 0.0003009100000000, 0.0009549500000000 ] - [ 0.0017892900000000, -0.0002095200000000, 0.0008185600000000 ] - [ 0.0018021800000000, -0.0001384000000000, 0.0008075000000000 ] - [ -0.0007144200000000, -0.0003803500000000, 0.0010951400000000 ] - [ -0.0007134900000000, -0.0002781100000000, 0.0010765000000000 ] - [ -0.0012341400000000, -0.0026681600000000, 0.0032605400000000 ] - [ -0.0012387600000000, -0.0026911200000000, 0.0032656700000000 ] - [ -0.0018048700000000, 0.0001664900000000, -0.0008115500000000 ] - [ -0.0018147300000000, 0.0001440300000000, -0.0008275200000000 ] - [ -0.0011908500000000, 0.0026422800000000, 0.0034177800000000 ] - [ -0.0012013100000000, 0.0026863400000000, 0.0034149100000000 ] - [ 0.0012872000000000, 0.0026792400000000, -0.0030788900000000 ] - [ 0.0012143100000000, 0.0027453700000000, -0.0032548300000000 ] - [ -0.0018619300000000, -0.0001647500000000, -0.0006999200000000 ] - [ -0.0020296300000000, -0.0000518500000000, -0.0006313100000000 ] - [ 0.0018523900000000, 0.0001261900000000, 0.0007549300000000 ] - [ 0.0018114600000000, 0.0001842100000000, 0.0007180500000000 ] - [ 0.0006748100000000, 0.0005977200000000, -0.0023122300000000 ] - [ 0.0007684500000000, 0.0003464500000000, -0.0011247600000000 ] - [ 0.0007864500000000, -0.0002527700000000, -0.0011202300000000 ] - [ 0.0019142600000000, -0.0010566700000000, -0.0020894000000000 ] - [ 0.0012265500000000, -0.0027000000000000, -0.0034429800000000 ] - [ 0.0012176400000000, -0.0026588200000000, -0.0033976600000000 ] - [ -0.0007341200000000, 0.0003130400000000, 0.0009963800000000 ] - [ -0.0007348600000000, 0.0003424400000000, 0.0010482700000000 ] - [ 0.0018898400000000, 0.0012565900000000, 0.0008775100000000 ] - [ 0.0017840200000000, -0.0002834400000000, 0.0008069400000000 ] - [ -0.0006685000000000, -0.0002610700000000, 0.0010956300000000 ] - [ -0.0059267900000000, 0.0026495100000000, -0.0070777300000000 ] - [ -0.0012274400000000, -0.0026756400000000, 0.0032877600000000 ] - [ -0.0012253000000000, -0.0026902800000000, 0.0032106900000000 ] - [ -0.0017884500000000, 0.0001684400000000, -0.0008448400000000 ] - [ -0.0018012200000000, 0.0001652900000000, -0.0008178000000000 ] - [ -0.0028046000000000, 0.0028746400000000, -0.0017957000000000 ] - [ -0.0024397500000000, 0.0078619900000000, -0.0023506200000000 ] - [ -0.0013164000000000, 0.0055593900000000, -0.0005510600000000 ] - [ 0.0027308000000000, 0.0070724300000000, 0.0021378100000000 ] - [ -0.0026839800000000, -0.0068855300000000, -0.0021721000000000 ] - [ -0.0026987800000000, -0.0068874500000000, -0.0022481900000000 ] - [ 0.0024836500000000, -0.0069470700000000, 0.0021168700000000 ] - [ 0.0026908700000000, -0.0064406400000000, 0.0022440300000000 ] - [ -0.0026800900000000, 0.0068532700000000, -0.0020878600000000 ] - [ -0.0027638400000000, 0.0068417100000000, -0.0022494500000000 ] - [ 0.0027223200000000, 0.0070342400000000, 0.0021302300000000 ] - [ 0.0028204400000000, 0.0067351500000000, 0.0019791600000000 ] - [ -0.0026080600000000, -0.0066962600000000, -0.0025529500000000 ] - [ -0.0026418900000000, -0.0070280100000000, -0.0021561900000000 ] - [ 0.0027124800000000, -0.0068205600000000, 0.0021707200000000 ] - [ 0.0028941300000000, -0.0068218000000000, 0.0021603000000000 ] - [ -0.0080995600000000, -0.0052407900000000, 0.0085389900000000 ] - [ -0.0081293900000000, -0.0045884100000000, 0.0082809400000000 ] - [ -0.0063999900000000, -0.0027416500000000, 0.0035640300000000 ] - [ -0.0062704900000000, -0.0026843100000000, 0.0034959300000000 ] - [ -0.0027185600000000, 0.0005668100000000, -0.0056319100000000 ] - [ -0.0026764000000000, 0.0006241900000000, -0.0055823100000000 ] - [ 0.0024630100000000, 0.0006232800000000, 0.0054290300000000 ] - [ 0.0026468500000000, 0.0006776100000000, 0.0054280100000000 ] - [ 0.0064241900000000, -0.0026425800000000, -0.0037858900000000 ] - [ 0.0063109100000000, -0.0025949100000000, -0.0036728700000000 ] - [ 0.0026624700000000, -0.0006001600000000, 0.0056964500000000 ] - [ 0.0026546900000000, -0.0006104600000000, 0.0056482500000000 ] - [ -0.0025569300000000, -0.0006052300000000, -0.0055111700000000 ] - [ -0.0025266400000000, -0.0006989600000000, -0.0055251500000000 ] - [ 0.0062446200000000, 0.0026266100000000, -0.0034864000000000 ] - [ 0.0061809800000000, 0.0026338400000000, -0.0034710300000000 ] - [ -0.0080508400000000, 0.0049685200000000, 0.0084659500000000 ] - [ -0.0080289200000000, 0.0044441500000000, 0.0087809400000000 ] - [ 0.0239194400000000, -0.0181862100000000, -0.0315371700000000 ] - [ 0.0079915600000000, -0.0053622200000000, -0.0085166700000000 ] - [ 0.0081294600000000, 0.0048886400000000, -0.0083937500000000 ] - [ 0.0081044400000000, 0.0049336300000000, -0.0084290600000000 ] - [ -0.0062784200000000, 0.0026283300000000, 0.0036394400000000 ] - [ -0.0062660500000000, 0.0026519500000000, 0.0036959700000000 ] - [ -0.0082032100000000, -0.0050700400000000, 0.0085798100000000 ] - [ -0.0080897800000000, -0.0048433200000000, 0.0084769500000000 ] - [ -0.0057540600000000, -0.0021306800000000, 0.0029336800000000 ] - [ -0.0072417100000000, 0.0052131400000000, 0.0060696900000000 ] - [ 0.0042927300000000, 0.0150954800000000, -0.0434980700000000 ] - [ -0.0026454200000000, 0.0005999000000000, -0.0056221600000000 ] - [ 0.0017555300000000, 0.0002920900000000, 0.0061841800000000 ] - [ 0.0027328400000000, 0.0006221100000000, 0.0055884300000000 ] - [ 0.0062347700000000, -0.0028357500000000, -0.0036218400000000 ] - [ 0.0064401200000000, -0.0028358400000000, -0.0037554800000000 ] - [ 0.0026461200000000, -0.0006010400000000, 0.0056439000000000 ] - [ 0.0026224300000000, -0.0006018100000000, 0.0056792000000000 ] - [ -0.0026285100000000, -0.0006351400000000, -0.0055684600000000 ] - [ -0.0027835300000000, -0.0007024800000000, -0.0053400100000000 ] - [ 0.0063176600000000, 0.0026992200000000, -0.0033526200000000 ] - [ 0.0061966400000000, 0.0025547300000000, -0.0034445500000000 ] - [ -0.0081630800000000, 0.0049094700000000, 0.0085880300000000 ] - [ -0.0080746300000000, 0.0048351200000000, 0.0084782200000000 ] - [ 0.0080634600000000, -0.0048677000000000, -0.0084826100000000 ] - [ 0.0081010600000000, -0.0049394700000000, -0.0085430000000000 ] - [ 0.0080991200000000, 0.0047575200000000, -0.0083414000000000 ] - [ 0.0079922500000000, 0.0049299200000000, -0.0084639600000000 ] - [ -0.0064270500000000, 0.0027098300000000, 0.0038179600000000 ] - [ -0.0063493000000000, 0.0026797100000000, 0.0036578400000000 ]- atom: 5 displacement: [ 0.0099999954645696, 0.0000000000000000, -0.0000095241056341 ] forces: - [ -0.0002516400000000, 0.0019157000000000, 0.0024561300000000 ] - [ -0.0012069700000000, 0.0027390700000000, 0.0033007200000000 ] - [ 0.0011202200000000, 0.0028782500000000, -0.0033472900000000 ] - [ 0.0011493900000000, 0.0025297800000000, -0.0034477700000000 ] - [ -0.0641873400000000, 0.0022640500000000, -0.0154204900000000 ] - [ -0.0018458800000000, -0.0001129400000000, -0.0007680200000000 ] - [ 0.0018354800000000, 0.0001496300000000, 0.0007610400000000 ] - [ 0.0019167000000000, 0.0001644700000000, 0.0006357000000000 ] - [ 0.0007250900000000, 0.0003353900000000, -0.0011327700000000 ] - [ 0.0007299600000000, 0.0003676800000000, -0.0011709600000000 ] - [ 0.0005822400000000, -0.0001652800000000, -0.0011844600000000 ] - [ 0.0006838800000000, -0.0003129200000000, -0.0010683400000000 ] - [ 0.0012140100000000, -0.0026789600000000, -0.0033263000000000 ] - [ 0.0012592800000000, -0.0027039000000000, -0.0032435100000000 ] - [ -0.0007544300000000, 0.0003367200000000, 0.0010760800000000 ] - [ -0.0007451900000000, 0.0003029400000000, 0.0010549300000000 ] - [ 0.0017892000000000, -0.0000219400000000, 0.0016698900000000 ] - [ 0.0017808200000000, -0.0002127700000000, 0.0007655400000000 ] - [ 0.0002771600000000, -0.0062261900000000, -0.0027612600000000 ] - [ -0.0011338300000000, -0.0002619500000000, 0.0011328700000000 ] - [ -0.0012324900000000, -0.0026816300000000, 0.0033090200000000 ] - [ -0.0012294800000000, -0.0026965000000000, 0.0033256600000000 ] - [ -0.0018033300000000, 0.0001383900000000, -0.0007804300000000 ] - [ -0.0018961500000000, 0.0001342600000000, -0.0008053000000000 ] - [ -0.0011833100000000, 0.0011721300000000, 0.0035833000000000 ] - [ -0.0012017600000000, 0.0028960900000000, 0.0033992500000000 ] - [ 0.0014795000000000, 0.0027439400000000, -0.0032202300000000 ] - [ 0.0012448800000000, 0.0026619800000000, -0.0033198000000000 ] - [ -0.0016228900000000, -0.0002161100000000, -0.0007452700000000 ] - [ -0.0016239600000000, -0.0001165100000000, -0.0006782800000000 ] - [ 0.0017791200000000, 0.0000943100000000, 0.0007922600000000 ] - [ 0.0018180500000000, 0.0001254800000000, 0.0007843800000000 ] - [ 0.0010307200000000, 0.0001286400000000, 0.0001910600000000 ] - [ 0.0007432400000000, 0.0002864400000000, -0.0010425900000000 ] - [ 0.0007923900000000, -0.0003391400000000, -0.0010667300000000 ] - [ 0.0008575100000000, -0.0003378300000000, -0.0010368400000000 ] - [ 0.0012158900000000, -0.0026795700000000, -0.0033858800000000 ] - [ 0.0012169600000000, -0.0026681600000000, -0.0033418200000000 ] - [ -0.0007489000000000, 0.0003710700000000, 0.0011394200000000 ] - [ -0.0007552100000000, 0.0003262100000000, 0.0010952000000000 ] - [ 0.0018581300000000, -0.0000817400000000, 0.0007501400000000 ] - [ 0.0018588600000000, -0.0001549100000000, 0.0007075200000000 ] - [ -0.0006955300000000, -0.0003752100000000, 0.0010919200000000 ] - [ -0.0000447100000000, -0.0006266600000000, 0.0011256200000000 ] - [ -0.0012262500000000, -0.0026804400000000, 0.0033305700000000 ] - [ -0.0011919700000000, -0.0026471300000000, 0.0033502300000000 ] - [ -0.0018154100000000, 0.0001564400000000, -0.0007406600000000 ] - [ -0.0018078400000000, 0.0001469500000000, -0.0007581500000000 ] - [ -0.0031789800000000, 0.0111700300000000, -0.0019726100000000 ] - [ -0.0025025800000000, 0.0060811600000000, -0.0022945200000000 ] - [ 0.0024564700000000, 0.0064706300000000, 0.0023706000000000 ] - [ 0.0026448500000000, 0.0068818300000000, 0.0021928700000000 ] - [ -0.0026898400000000, -0.0068599700000000, -0.0021552900000000 ] - [ -0.0027108000000000, -0.0068668200000000, -0.0021272300000000 ] - [ 0.0028997200000000, -0.0068076400000000, 0.0022666800000000 ] - [ 0.0027226600000000, -0.0069575700000000, 0.0021969100000000 ] - [ 0.0009269100000000, 0.0081157200000000, -0.0039917800000000 ] - [ -0.0028122600000000, 0.0064405600000000, -0.0020486400000000 ] - [ 0.0027748000000000, 0.0067136100000000, 0.0021733500000000 ] - [ 0.0027741900000000, 0.0068384900000000, 0.0021791100000000 ] - [ -0.0026123400000000, -0.0068472500000000, -0.0021517200000000 ] - [ -0.0026578000000000, -0.0068641300000000, -0.0021615900000000 ] - [ 0.0026499700000000, -0.0069303000000000, 0.0021463600000000 ] - [ 0.0022185600000000, -0.0067371600000000, 0.0018905600000000 ] - [ -0.0080675000000000, -0.0049370000000000, 0.0084848200000000 ] - [ -0.0080729700000000, -0.0048468800000000, 0.0084311100000000 ] - [ 0.0248293300000000, -0.0111123000000000, 0.0153545300000000 ] - [ -0.0062143900000000, -0.0026025900000000, 0.0034881900000000 ] - [ -0.0025533800000000, 0.0007482000000000, -0.0056438200000000 ] - [ -0.0026693200000000, 0.0005718400000000, -0.0057026200000000 ] - [ 0.0032799900000000, 0.0001724700000000, 0.0061143300000000 ] - [ 0.0006788800000000, -0.0030876100000000, 0.0042536400000000 ] - [ 0.0051482200000000, -0.0024910200000000, -0.0036103700000000 ] - [ 0.0063103500000000, -0.0026381700000000, -0.0035900200000000 ] - [ 0.0025882000000000, -0.0006644100000000, 0.0055838500000000 ] - [ 0.0026124900000000, -0.0006053100000000, 0.0055735500000000 ] - [ -0.0028231800000000, -0.0005183200000000, -0.0055993300000000 ] - [ -0.0027044200000000, -0.0006012700000000, -0.0055691500000000 ] - [ 0.0063111400000000, 0.0026882900000000, -0.0035466300000000 ] - [ 0.0066462700000000, 0.0027720300000000, -0.0036552700000000 ] - [ -0.0081534900000000, 0.0047938300000000, 0.0084095000000000 ] - [ -0.0082843100000000, 0.0050405300000000, 0.0084190900000000 ] - [ 0.0376892100000000, 0.0079651100000000, -0.0001538300000000 ] - [ 0.0079366900000000, -0.0044086700000000, -0.0084279200000000 ] - [ 0.0081088300000000, 0.0048676800000000, -0.0084912600000000 ] - [ 0.0080826500000000, 0.0048892000000000, -0.0084754200000000 ] - [ -0.0062560700000000, 0.0026481200000000, 0.0035551900000000 ] - [ -0.0062439800000000, 0.0026855600000000, 0.0035801000000000 ] - [ -0.0080971700000000, -0.0048383100000000, 0.0081587000000000 ] - [ -0.0080805300000000, -0.0049100300000000, 0.0084502200000000 ] - [ -0.0063607900000000, -0.0029092200000000, 0.0037411300000000 ] - [ -0.0063544100000000, -0.0024336800000000, 0.0038110600000000 ] - [ -0.0024748600000000, 0.0007694100000000, -0.0054521500000000 ] - [ -0.0026379100000000, 0.0006188100000000, -0.0055926800000000 ] - [ 0.0014770100000000, 0.0006264500000000, 0.0054225900000000 ] - [ 0.0024882600000000, 0.0006366900000000, 0.0055165800000000 ] - [ 0.0061786500000000, -0.0026063000000000, -0.0035291000000000 ] - [ 0.0062271100000000, -0.0026098400000000, -0.0035461900000000 ] - [ 0.0026361200000000, -0.0006164300000000, 0.0055770300000000 ] - [ 0.0026290700000000, -0.0006183000000000, 0.0055714300000000 ] - [ -0.0025833600000000, -0.0005779000000000, -0.0055465900000000 ] - [ -0.0025839200000000, -0.0007533100000000, -0.0054128400000000 ] - [ 0.0061397600000000, 0.0026370700000000, -0.0036544600000000 ] - [ 0.0062723000000000, 0.0026451500000000, -0.0035931800000000 ] - [ -0.0080472800000000, 0.0048571200000000, 0.0080585300000000 ] - [ -0.0080108300000000, 0.0049353500000000, 0.0084852800000000 ] - [ 0.0079103700000000, -0.0042157600000000, -0.0083536200000000 ] - [ 0.0079116300000000, -0.0052959200000000, -0.0086173100000000 ] - [ 0.0080556300000000, 0.0048857400000000, -0.0084733600000000 ] - [ 0.0080409100000000, 0.0049075800000000, -0.0084605800000000 ] - [ -0.0062923400000000, 0.0026695500000000, 0.0035526300000000 ] - [ -0.0062804300000000, 0.0026579300000000, 0.0035563000000000 ]- atom: 5 displacement: [ -0.0099999954645696, 0.0000000000000000, 0.0000095241056341 ] forces: - [ -0.0022110600000000, 0.0034338600000000, 0.0042148100000000 ] - [ -0.0012424100000000, 0.0026184600000000, 0.0033633200000000 ] - [ 0.0013289400000000, 0.0024724500000000, -0.0033164800000000 ] - [ 0.0013016200000000, 0.0028233500000000, -0.0032106700000000 ] - [ 0.0602960100000000, -0.0009959800000000, 0.0140300300000000 ] - [ -0.0017647500000000, -0.0001857400000000, -0.0007718500000000 ] - [ 0.0017750700000000, 0.0001500400000000, 0.0007751300000000 ] - [ 0.0016981200000000, 0.0001346300000000, 0.0008991600000000 ] - [ 0.0007813000000000, 0.0003140500000000, -0.0010274000000000 ] - [ 0.0007783900000000, 0.0002837300000000, -0.0009895800000000 ] - [ 0.0009255100000000, -0.0004855600000000, -0.0009767200000000 ] - [ 0.0008233800000000, -0.0003382500000000, -0.0010934800000000 ] - [ 0.0012362600000000, -0.0026739900000000, -0.0033398300000000 ] - [ 0.0011889500000000, -0.0026504300000000, -0.0034213500000000 ] - [ -0.0007515300000000, 0.0003133700000000, 0.0010809200000000 ] - [ -0.0007619300000000, 0.0003468600000000, 0.0011024200000000 ] - [ 0.0018224400000000, -0.0002767600000000, -0.0001322300000000 ] - [ 0.0018308100000000, -0.0000857600000000, 0.0007706500000000 ] - [ -0.0017563000000000, 0.0054534700000000, 0.0048563300000000 ] - [ -0.0003598200000000, -0.0003868800000000, 0.0010228200000000 ] - [ -0.0012161000000000, -0.0026687100000000, 0.0033555300000000 ] - [ -0.0012204000000000, -0.0026555100000000, 0.0033396600000000 ] - [ -0.0018091900000000, 0.0001598200000000, -0.0007574300000000 ] - [ -0.0017140600000000, 0.0001651100000000, -0.0007322900000000 ] - [ -0.0012612500000000, 0.0041833600000000, 0.0030817300000000 ] - [ -0.0012455500000000, 0.0024589500000000, 0.0032651500000000 ] - [ 0.0009676900000000, 0.0026079800000000, -0.0034463700000000 ] - [ 0.0012051100000000, 0.0026903900000000, -0.0033444300000000 ] - [ -0.0019865300000000, -0.0000821800000000, -0.0007931500000000 ] - [ -0.0019861800000000, -0.0001843700000000, -0.0008613000000000 ] - [ 0.0018317000000000, 0.0002047900000000, 0.0007456700000000 ] - [ 0.0017927700000000, 0.0001728900000000, 0.0007495200000000 ] - [ 0.0004700400000000, 0.0005151400000000, -0.0023572600000000 ] - [ 0.0007644900000000, 0.0003629300000000, -0.0011215500000000 ] - [ 0.0007141100000000, -0.0003124000000000, -0.0010949500000000 ] - [ 0.0006489700000000, -0.0003131700000000, -0.0011245400000000 ] - [ 0.0012341900000000, -0.0026749900000000, -0.0032799300000000 ] - [ 0.0012335200000000, -0.0026864400000000, -0.0033255200000000 ] - [ -0.0007585400000000, 0.0002787200000000, 0.0010179800000000 ] - [ -0.0007509500000000, 0.0003230000000000, 0.0010611900000000 ] - [ 0.0017533100000000, -0.0002172700000000, 0.0007836300000000 ] - [ 0.0017521400000000, -0.0001434700000000, 0.0008287400000000 ] - [ -0.0008157600000000, -0.0002711100000000, 0.0010661400000000 ] - [ -0.0014607500000000, -0.0000306700000000, 0.0010327000000000 ] - [ -0.0012218900000000, -0.0026724500000000, 0.0033331300000000 ] - [ -0.0012577200000000, -0.0027051400000000, 0.0033127400000000 ] - [ -0.0017955200000000, 0.0001443900000000, -0.0007972000000000 ] - [ -0.0018019800000000, 0.0001519600000000, -0.0007791800000000 ] - [ -0.0022111600000000, 0.0025734800000000, -0.0023978300000000 ] - [ -0.0029113500000000, 0.0076507000000000, -0.0020684600000000 ] - [ 0.0029101000000000, 0.0072353600000000, 0.0019657400000000 ] - [ 0.0027282300000000, 0.0068291000000000, 0.0021777800000000 ] - [ -0.0026815700000000, -0.0068492800000000, -0.0022001200000000 ] - [ -0.0026499200000000, -0.0068466600000000, -0.0022207300000000 ] - [ 0.0024758000000000, -0.0068984300000000, 0.0020894400000000 ] - [ 0.0026389100000000, -0.0067603400000000, 0.0021432000000000 ] - [ -0.0062560800000000, 0.0055700500000000, -0.0003172200000000 ] - [ -0.0025510200000000, 0.0072692000000000, -0.0023072600000000 ] - [ 0.0025905600000000, 0.0069962600000000, 0.0021770200000000 ] - [ 0.0025890300000000, 0.0068740900000000, 0.0021710800000000 ] - [ -0.0027515800000000, -0.0068668800000000, -0.0021923900000000 ] - [ -0.0027036400000000, -0.0068471500000000, -0.0021921100000000 ] - [ 0.0027161500000000, -0.0067775300000000, 0.0022105300000000 ] - [ 0.0031544200000000, -0.0069747400000000, 0.0024192800000000 ] - [ -0.0080787400000000, -0.0048387900000000, 0.0084476200000000 ] - [ -0.0080744300000000, -0.0049304500000000, 0.0084997000000000 ] - [ -0.0358897900000000, 0.0053203500000000, -0.0077475700000000 ] - [ -0.0063353400000000, -0.0026899100000000, 0.0036470800000000 ] - [ -0.0027052300000000, 0.0004809800000000, -0.0055292500000000 ] - [ -0.0025920900000000, 0.0006594900000000, -0.0054707400000000 ] - [ 0.0019921400000000, 0.0010515700000000, 0.0050656500000000 ] - [ 0.0046555300000000, 0.0041750900000000, 0.0069540100000000 ] - [ 0.0073964600000000, -0.0027904500000000, -0.0034970900000000 ] - [ 0.0062329600000000, -0.0026494900000000, -0.0035449900000000 ] - [ 0.0026743300000000, -0.0005643100000000, 0.0055890100000000 ] - [ 0.0026417900000000, -0.0006282800000000, 0.0055956300000000 ] - [ -0.0024395700000000, -0.0007135100000000, -0.0055761300000000 ] - [ -0.0025510800000000, -0.0006309500000000, -0.0056020300000000 ] - [ 0.0062257700000000, 0.0025947100000000, -0.0035798300000000 ] - [ 0.0058879300000000, 0.0025132100000000, -0.0034669200000000 ] - [ -0.0079938400000000, 0.0049752900000000, 0.0085211900000000 ] - [ -0.0078635300000000, 0.0047409000000000, 0.0085140800000000 ] - [ -0.0228990900000000, -0.0185084300000000, -0.0172753900000000 ] - [ 0.0082211400000000, -0.0053873500000000, -0.0085045100000000 ] - [ 0.0080380700000000, 0.0049071500000000, -0.0084459100000000 ] - [ 0.0080653900000000, 0.0048835100000000, -0.0084597900000000 ] - [ -0.0062874100000000, 0.0026384100000000, 0.0035769300000000 ] - [ -0.0062995800000000, 0.0026014800000000, 0.0035526500000000 ] - [ -0.0080492200000000, -0.0049374900000000, 0.0087744400000000 ] - [ -0.0080659900000000, -0.0048638500000000, 0.0084839800000000 ] - [ -0.0061858200000000, -0.0023900000000000, 0.0033978700000000 ] - [ -0.0061906600000000, -0.0028445800000000, 0.0033145100000000 ] - [ -0.0027863600000000, 0.0004629500000000, -0.0057194200000000 ] - [ -0.0026210000000000, 0.0006106300000000, -0.0055807000000000 ] - [ 0.0038145100000000, 0.0006093400000000, 0.0057364400000000 ] - [ 0.0027757800000000, 0.0005945100000000, 0.0056564000000000 ] - [ 0.0063640100000000, -0.0026806500000000, -0.0036029300000000 ] - [ 0.0063179200000000, -0.0026784100000000, -0.0035860900000000 ] - [ 0.0026246800000000, -0.0006155900000000, 0.0055946600000000 ] - [ 0.0026311100000000, -0.0006136700000000, 0.0056002100000000 ] - [ -0.0026674300000000, -0.0006568100000000, -0.0056229300000000 ] - [ -0.0026719500000000, -0.0004750400000000, -0.0057659200000000 ] - [ 0.0064027400000000, 0.0026486200000000, -0.0034861200000000 ] - [ 0.0062678000000000, 0.0026404100000000, -0.0035358100000000 ] - [ -0.0081027600000000, 0.0049183200000000, 0.0088690600000000 ] - [ -0.0081382400000000, 0.0048406500000000, 0.0084511100000000 ] - [ 0.0082368600000000, -0.0055537400000000, -0.0085836500000000 ] - [ 0.0082420700000000, -0.0044713800000000, -0.0083224200000000 ] - [ 0.0080915600000000, 0.0048852600000000, -0.0084625600000000 ] - [ 0.0081071900000000, 0.0048707200000000, -0.0084755300000000 ] - [ -0.0062514200000000, 0.0026180200000000, 0.0035794600000000 ] - [ -0.0062587500000000, 0.0026279100000000, 0.0035702300000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006635900000000, 0.0019362500000000, 0.0028536600000000 ] - [ -0.0012803100000000, 0.0030175900000000, 0.0033492000000000 ] - [ 0.0011494700000000, 0.0028105200000000, -0.0035020200000000 ] - [ 0.0010180800000000, 0.0030831600000000, -0.0019076400000000 ] - [ -0.0000438600000000, -0.0402004200000000, -0.0037925700000000 ] - [ -0.0017701400000000, -0.0001786200000000, -0.0008689700000000 ] - [ 0.0018052200000000, 0.0001631400000000, 0.0007714700000000 ] - [ 0.0018203600000000, 0.0001574900000000, 0.0007649700000000 ] - [ 0.0008264800000000, 0.0003351500000000, -0.0010793900000000 ] - [ 0.0007793700000000, 0.0002392400000000, -0.0010953700000000 ] - [ 0.0007561800000000, -0.0002203700000000, -0.0011147400000000 ] - [ 0.0008166600000000, -0.0003128500000000, -0.0009548900000000 ] - [ 0.0012029800000000, -0.0026389800000000, -0.0033543900000000 ] - [ 0.0012406800000000, -0.0027320500000000, -0.0032685000000000 ] - [ -0.0007462500000000, 0.0002962300000000, 0.0010971100000000 ] - [ -0.0007119300000000, 0.0003647900000000, 0.0011350500000000 ] - [ 0.0016777200000000, -0.0003963600000000, 0.0005102900000000 ] - [ 0.0018696500000000, -0.0000676800000000, 0.0008159200000000 ] - [ -0.0042834700000000, 0.0066690400000000, 0.0057989100000000 ] - [ 0.0005157500000000, 0.0006021300000000, 0.0005635200000000 ] - [ -0.0012088600000000, -0.0026593700000000, 0.0033590400000000 ] - [ -0.0012187600000000, -0.0026897800000000, 0.0033508300000000 ] - [ -0.0017936400000000, 0.0001534100000000, -0.0007668900000000 ] - [ -0.0017876900000000, 0.0002200400000000, -0.0006937300000000 ] - [ -0.0015275800000000, 0.0030786100000000, 0.0031163800000000 ] - [ -0.0005885400000000, 0.0027583800000000, 0.0035869600000000 ] - [ 0.0011332600000000, 0.0025965000000000, -0.0034283200000000 ] - [ 0.0012405400000000, 0.0027276900000000, -0.0033161500000000 ] - [ -0.0017690300000000, -0.0000393800000000, -0.0007939600000000 ] - [ -0.0018720700000000, -0.0000398800000000, -0.0007886700000000 ] - [ 0.0017509600000000, 0.0001656400000000, 0.0009107600000000 ] - [ 0.0017806300000000, 0.0000508400000000, 0.0007133500000000 ] - [ 0.0006967300000000, -0.0001260200000000, -0.0004321500000000 ] - [ 0.0007474600000000, 0.0003900600000000, -0.0012954900000000 ] - [ 0.0007484800000000, -0.0002778100000000, -0.0010964800000000 ] - [ 0.0007423500000000, -0.0004032100000000, -0.0010745700000000 ] - [ 0.0012868500000000, -0.0027126600000000, -0.0032852600000000 ] - [ 0.0012571900000000, -0.0027733700000000, -0.0033567500000000 ] - [ -0.0007650200000000, 0.0002811100000000, 0.0010603800000000 ] - [ -0.0007593100000000, 0.0003457200000000, 0.0010941000000000 ] - [ 0.0018116200000000, -0.0001211300000000, 0.0006990400000000 ] - [ 0.0017381700000000, -0.0001206000000000, 0.0008143500000000 ] - [ -0.0010008400000000, -0.0000618500000000, 0.0011152900000000 ] - [ -0.0002495700000000, -0.0009911900000000, 0.0009651500000000 ] - [ -0.0012317300000000, -0.0026779500000000, 0.0033474500000000 ] - [ -0.0012291700000000, -0.0026675700000000, 0.0033251100000000 ] - [ -0.0018116800000000, 0.0001555800000000, -0.0007380200000000 ] - [ -0.0018035600000000, 0.0001228500000000, -0.0007702600000000 ] - [ -0.0026484500000000, 0.0106092400000000, -0.0019394800000000 ] - [ -0.0081529300000000, 0.0079266800000000, -0.0041882700000000 ] - [ 0.0030938300000000, 0.0061909600000000, 0.0013753300000000 ] - [ 0.0023927400000000, 0.0070005800000000, 0.0023773600000000 ] - [ -0.0026838700000000, -0.0067814200000000, -0.0021919900000000 ] - [ -0.0026406700000000, -0.0069244200000000, -0.0022218400000000 ] - [ 0.0028233800000000, -0.0066690700000000, 0.0023996300000000 ] - [ 0.0025785700000000, -0.0071078200000000, 0.0020155000000000 ] - [ -0.0034590800000000, 0.0058658400000000, -0.0002705900000000 ] - [ -0.0023440300000000, 0.0073740800000000, -0.0025402600000000 ] - [ 0.0026516700000000, 0.0068567900000000, 0.0022291700000000 ] - [ 0.0027885700000000, 0.0069674900000000, 0.0020178700000000 ] - [ -0.0027232900000000, -0.0068017700000000, -0.0022252900000000 ] - [ -0.0026768200000000, -0.0068776900000000, -0.0021223800000000 ] - [ 0.0027035000000000, -0.0065788700000000, 0.0021611700000000 ] - [ 0.0026166500000000, -0.0074112500000000, 0.0018731700000000 ] - [ -0.0079858900000000, -0.0049978100000000, 0.0084512300000000 ] - [ -0.0081196100000000, -0.0045824900000000, 0.0083756900000000 ] - [ -0.0140964700000000, -0.0031618300000000, -0.0017092800000000 ] - [ -0.0065840200000000, -0.0029327800000000, 0.0037673300000000 ] - [ -0.0026527100000000, 0.0005921900000000, -0.0055859400000000 ] - [ -0.0028626600000000, 0.0005569200000000, -0.0057290100000000 ] - [ 0.0037016900000000, 0.0024207400000000, 0.0059516600000000 ] - [ 0.0031507800000000, 0.0289585600000000, 0.0069246900000000 ] - [ 0.0061037900000000, -0.0028617700000000, -0.0043281800000000 ] - [ 0.0064338000000000, -0.0028156000000000, -0.0040263800000000 ] - [ 0.0026128800000000, -0.0005782500000000, 0.0056170000000000 ] - [ 0.0026175100000000, -0.0006006400000000, 0.0055598500000000 ] - [ -0.0027023400000000, -0.0006717400000000, -0.0056914400000000 ] - [ -0.0026589100000000, -0.0005565800000000, -0.0055837900000000 ] - [ 0.0062220400000000, 0.0025494600000000, -0.0035272700000000 ] - [ 0.0066391000000000, 0.0028244200000000, -0.0040244900000000 ] - [ -0.0080561700000000, 0.0045810600000000, 0.0083691300000000 ] - [ -0.0080828100000000, 0.0051831400000000, 0.0085602000000000 ] - [ 0.0185322000000000, -0.0036684300000000, -0.0057284100000000 ] - [ 0.0088561200000000, -0.0063152600000000, -0.0081632800000000 ] - [ 0.0080433700000000, 0.0049091900000000, -0.0084519700000000 ] - [ 0.0080681400000000, 0.0048647400000000, -0.0084726700000000 ] - [ -0.0062766100000000, 0.0026227600000000, 0.0035477800000000 ] - [ -0.0063338400000000, 0.0026456500000000, 0.0035228400000000 ] - [ -0.0080518100000000, -0.0048947600000000, 0.0085720600000000 ] - [ -0.0080739300000000, -0.0049399100000000, 0.0084780500000000 ] - [ -0.0064633200000000, -0.0034244100000000, 0.0037411800000000 ] - [ -0.0055041100000000, -0.0023263900000000, 0.0033506700000000 ] - [ -0.0024905800000000, 0.0007930400000000, -0.0055361300000000 ] - [ -0.0026010100000000, 0.0005232900000000, -0.0055184800000000 ] - [ 0.0030053600000000, 0.0006817800000000, 0.0053077300000000 ] - [ 0.0026708800000000, 0.0005046500000000, 0.0056599400000000 ] - [ 0.0062541100000000, -0.0026693900000000, -0.0035629400000000 ] - [ 0.0062826800000000, -0.0026506700000000, -0.0035517400000000 ] - [ 0.0026133700000000, -0.0006367500000000, 0.0055733900000000 ] - [ 0.0026395200000000, -0.0005918500000000, 0.0056021500000000 ] - [ -0.0025480800000000, -0.0006393200000000, -0.0055592500000000 ] - [ -0.0026258600000000, -0.0005082300000000, -0.0055776300000000 ] - [ 0.0062295000000000, 0.0026431700000000, -0.0037529200000000 ] - [ 0.0063271900000000, 0.0026534600000000, -0.0035407200000000 ] - [ -0.0083166500000000, 0.0054142200000000, 0.0097918800000000 ] - [ -0.0081875000000000, 0.0046727900000000, 0.0084918600000000 ] - [ 0.0082493700000000, -0.0054474900000000, -0.0085075500000000 ] - [ 0.0077276900000000, -0.0044271500000000, -0.0083549400000000 ] - [ 0.0080710800000000, 0.0048540200000000, -0.0084411100000000 ] - [ 0.0080975100000000, 0.0049160700000000, -0.0084988200000000 ] - [ -0.0062201900000000, 0.0026366800000000, 0.0035731000000000 ] - [ -0.0062706400000000, 0.0026461100000000, 0.0035427400000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0017840200000000, 0.0034174500000000, 0.0038116500000000 ] - [ -0.0011674500000000, 0.0023305800000000, 0.0033181200000000 ] - [ 0.0013008300000000, 0.0025430300000000, -0.0031603200000000 ] - [ 0.0014267200000000, 0.0022725300000000, -0.0047607200000000 ] - [ -0.0033472800000000, 0.0388384400000000, 0.0025879800000000 ] - [ -0.0018439700000000, -0.0001231200000000, -0.0006629000000000 ] - [ 0.0018063600000000, 0.0001344800000000, 0.0007595300000000 ] - [ 0.0017910300000000, 0.0001407700000000, 0.0007674200000000 ] - [ 0.0006830500000000, 0.0003096700000000, -0.0010853000000000 ] - [ 0.0007255700000000, 0.0004086800000000, -0.0010664400000000 ] - [ 0.0007500100000000, -0.0004323900000000, -0.0010492200000000 ] - [ 0.0006916000000000, -0.0003414200000000, -0.0012068400000000 ] - [ 0.0012489400000000, -0.0027158300000000, -0.0033132400000000 ] - [ 0.0012078800000000, -0.0026215500000000, -0.0033955800000000 ] - [ -0.0007605900000000, 0.0003533200000000, 0.0010636700000000 ] - [ -0.0007939300000000, 0.0002828000000000, 0.0010267600000000 ] - [ 0.0019347900000000, 0.0000962200000000, 0.0010227000000000 ] - [ 0.0017412600000000, -0.0002344700000000, 0.0007164600000000 ] - [ 0.0029994300000000, -0.0076390800000000, -0.0038395200000000 ] - [ -0.0020355700000000, -0.0012510700000000, 0.0016002200000000 ] - [ -0.0012393200000000, -0.0026954500000000, 0.0033078400000000 ] - [ -0.0012295500000000, -0.0026642700000000, 0.0033154600000000 ] - [ -0.0018177100000000, 0.0001441400000000, -0.0007630400000000 ] - [ -0.0018203200000000, 0.0000784500000000, -0.0008375200000000 ] - [ -0.0009171500000000, 0.0022679400000000, 0.0035562400000000 ] - [ -0.0018587300000000, 0.0025957200000000, 0.0030786800000000 ] - [ 0.0013190300000000, 0.0027533500000000, -0.0032355500000000 ] - [ 0.0012091900000000, 0.0026220000000000, -0.0033498200000000 ] - [ -0.0018378900000000, -0.0002630900000000, -0.0007368100000000 ] - [ -0.0017386400000000, -0.0002634300000000, -0.0007435500000000 ] - [ 0.0018605600000000, 0.0001310000000000, 0.0006184800000000 ] - [ 0.0018314300000000, 0.0002467500000000, 0.0008221700000000 ] - [ 0.0008140700000000, 0.0007782100000000, -0.0017267800000000 ] - [ 0.0007607600000000, 0.0002569400000000, -0.0008644800000000 ] - [ 0.0007610800000000, -0.0003789300000000, -0.0010657300000000 ] - [ 0.0007651400000000, -0.0002497200000000, -0.0010879600000000 ] - [ 0.0011630900000000, -0.0026481900000000, -0.0033823000000000 ] - [ 0.0011907600000000, -0.0025792400000000, -0.0033079000000000 ] - [ -0.0007415300000000, 0.0003681400000000, 0.0011010900000000 ] - [ -0.0007470400000000, 0.0003017700000000, 0.0010680600000000 ] - [ 0.0018015400000000, -0.0001806700000000, 0.0008335800000000 ] - [ 0.0018734400000000, -0.0001789500000000, 0.0007182800000000 ] - [ -0.0005029000000000, -0.0005959500000000, 0.0010458800000000 ] - [ -0.0012590700000000, 0.0003429800000000, 0.0011978000000000 ] - [ -0.0012165800000000, -0.0026736500000000, 0.0033188400000000 ] - [ -0.0012174100000000, -0.0026866700000000, 0.0033435100000000 ] - [ -0.0018001300000000, 0.0001403800000000, -0.0007927000000000 ] - [ -0.0018085500000000, 0.0001735800000000, -0.0007611800000000 ] - [ -0.0027745800000000, 0.0031017100000000, -0.0024255600000000 ] - [ 0.0028300100000000, 0.0058122900000000, -0.0001471800000000 ] - [ 0.0022632000000000, 0.0075199600000000, 0.0029692400000000 ] - [ 0.0029604200000000, 0.0067156200000000, 0.0019390700000000 ] - [ -0.0026925300000000, -0.0069276000000000, -0.0021755600000000 ] - [ -0.0027172800000000, -0.0067892700000000, -0.0021191600000000 ] - [ 0.0025440700000000, -0.0070462100000000, 0.0019501300000000 ] - [ 0.0027871400000000, -0.0066079800000000, 0.0023314900000000 ] - [ -0.0018869600000000, 0.0078556900000000, -0.0041127800000000 ] - [ -0.0030273800000000, 0.0063254500000000, -0.0018069100000000 ] - [ 0.0027123900000000, 0.0068532400000000, 0.0021153500000000 ] - [ 0.0025759900000000, 0.0067425900000000, 0.0023263200000000 ] - [ -0.0026400800000000, -0.0069140700000000, -0.0021188900000000 ] - [ -0.0026903800000000, -0.0068350900000000, -0.0022285900000000 ] - [ 0.0026623900000000, -0.0071367600000000, 0.0021920000000000 ] - [ 0.0027639300000000, -0.0062919000000000, 0.0024679600000000 ] - [ -0.0081629600000000, -0.0047832200000000, 0.0084814700000000 ] - [ -0.0080254100000000, -0.0051951100000000, 0.0085589100000000 ] - [ 0.0014879000000000, -0.0020786900000000, 0.0088734000000000 ] - [ -0.0059540100000000, -0.0023566700000000, 0.0033705500000000 ] - [ -0.0026096800000000, 0.0006336700000000, -0.0055871100000000 ] - [ -0.0023952700000000, 0.0006696600000000, -0.0054433100000000 ] - [ 0.0015573800000000, -0.0012477800000000, 0.0052321600000000 ] - [ 0.0018854600000000, -0.0261283700000000, 0.0041850300000000 ] - [ 0.0064434600000000, -0.0024275000000000, -0.0027814700000000 ] - [ 0.0061068300000000, -0.0024711700000000, -0.0031015800000000 ] - [ 0.0026422100000000, -0.0006551600000000, 0.0055544000000000 ] - [ 0.0026419500000000, -0.0006322500000000, 0.0056147000000000 ] - [ -0.0025541700000000, -0.0005606900000000, -0.0054818500000000 ] - [ -0.0026021100000000, -0.0006767000000000, -0.0055918900000000 ] - [ 0.0063206800000000, 0.0027349400000000, -0.0036071000000000 ] - [ 0.0058984000000000, 0.0024562800000000, -0.0031132500000000 ] - [ -0.0080926900000000, 0.0051975000000000, 0.0085632900000000 ] - [ -0.0080647400000000, 0.0045891300000000, 0.0083698700000000 ] - [ -0.0025539900000000, -0.0061597600000000, -0.0112596200000000 ] - [ 0.0072737400000000, -0.0034449400000000, -0.0087760800000000 ] - [ 0.0081047600000000, 0.0048665200000000, -0.0084804800000000 ] - [ 0.0080803600000000, 0.0049104900000000, -0.0084589200000000 ] - [ -0.0062632300000000, 0.0026599700000000, 0.0035862800000000 ] - [ -0.0062053700000000, 0.0026364400000000, 0.0036104500000000 ] - [ -0.0080950400000000, -0.0048786300000000, 0.0083590200000000 ] - [ -0.0080717800000000, -0.0048393900000000, 0.0084539100000000 ] - [ -0.0060723500000000, -0.0018588800000000, 0.0033893000000000 ] - [ -0.0070480100000000, -0.0029639600000000, 0.0037922300000000 ] - [ -0.0027700600000000, 0.0004318500000000, -0.0056354900000000 ] - [ -0.0026544400000000, 0.0007061500000000, -0.0056532100000000 ] - [ 0.0022457900000000, 0.0005458300000000, 0.0058716300000000 ] - [ 0.0025885000000000, 0.0007265200000000, 0.0055135000000000 ] - [ 0.0062923600000000, -0.0026192400000000, -0.0035755500000000 ] - [ 0.0062583500000000, -0.0026371200000000, -0.0035821100000000 ] - [ 0.0026433900000000, -0.0005970200000000, 0.0056001800000000 ] - [ 0.0026172400000000, -0.0006413300000000, 0.0055705500000000 ] - [ -0.0027087300000000, -0.0005951700000000, -0.0056156900000000 ] - [ -0.0026212600000000, -0.0007271100000000, -0.0055906300000000 ] - [ 0.0063106500000000, 0.0026397900000000, -0.0033797200000000 ] - [ 0.0062135700000000, 0.0026295500000000, -0.0035941600000000 ] - [ -0.0078335600000000, 0.0043599800000000, 0.0071327600000000 ] - [ -0.0079558100000000, 0.0051037900000000, 0.0084396700000000 ] - [ 0.0078975400000000, -0.0043152100000000, -0.0084248500000000 ] - [ 0.0084239600000000, -0.0053606400000000, -0.0085776700000000 ] - [ 0.0080768400000000, 0.0049248400000000, -0.0084915900000000 ] - [ 0.0080501200000000, 0.0048562200000000, -0.0084324300000000 ] - [ -0.0063183300000000, 0.0026456000000000, 0.0035577600000000 ] - [ -0.0062710200000000, 0.0026371300000000, 0.0035927900000000 ]- atom: 5 displacement: [ -0.0035210613262065, 0.0000000000000000, 0.0093596008000926 ] forces: - [ -0.0017770100000000, 0.0027613600000000, 0.0031915100000000 ] - [ -0.0012222500000000, 0.0027610200000000, 0.0032423200000000 ] - [ 0.0011837400000000, 0.0018494900000000, -0.0033975100000000 ] - [ 0.0011231800000000, 0.0030097200000000, -0.0034507200000000 ] - [ 0.0062076100000000, -0.0035574200000000, -0.0054731600000000 ] - [ -0.0017887100000000, -0.0002551600000000, -0.0008383300000000 ] - [ 0.0017898900000000, 0.0001543900000000, 0.0008017000000000 ] - [ 0.0016443400000000, 0.0001404400000000, 0.0010127100000000 ] - [ 0.0007438600000000, 0.0003736100000000, -0.0010537500000000 ] - [ 0.0007941100000000, 0.0002784300000000, -0.0010825300000000 ] - [ 0.0011905600000000, -0.0011297000000000, -0.0004115500000000 ] - [ 0.0007679700000000, -0.0002662600000000, -0.0011002100000000 ] - [ 0.0012329200000000, -0.0026769900000000, -0.0032920500000000 ] - [ 0.0012578100000000, -0.0027040600000000, -0.0032715800000000 ] - [ -0.0007749000000000, 0.0002801200000000, 0.0011253200000000 ] - [ -0.0007518800000000, 0.0003550800000000, 0.0011830000000000 ] - [ 0.0026586300000000, 0.0000507400000000, 0.0012954400000000 ] - [ 0.0018125700000000, -0.0001707600000000, 0.0007339300000000 ] - [ -0.0027605900000000, 0.0045606000000000, 0.0033446300000000 ] - [ -0.0005144600000000, -0.0004734100000000, 0.0009385100000000 ] - [ -0.0012394500000000, -0.0027060300000000, 0.0034127300000000 ] - [ -0.0012181800000000, -0.0026514800000000, 0.0033853600000000 ] - [ -0.0018158600000000, 0.0001532100000000, -0.0007322100000000 ] - [ -0.0018042500000000, 0.0000862000000000, -0.0007501500000000 ] - [ -0.0011679500000000, 0.0030264200000000, 0.0031370100000000 ] - [ -0.0011807800000000, 0.0026349900000000, 0.0032623700000000 ] - [ 0.0011828800000000, 0.0026717700000000, -0.0034084800000000 ] - [ 0.0012199600000000, 0.0026703100000000, -0.0033782700000000 ] - [ -0.0017815900000000, -0.0001429200000000, -0.0008226600000000 ] - [ -0.0018449500000000, -0.0001871300000000, -0.0008471100000000 ] - [ 0.0018352400000000, 0.0003020200000000, 0.0010429500000000 ] - [ 0.0018180200000000, 0.0001056100000000, 0.0007942500000000 ] - [ 0.0010954300000000, 0.0002097900000000, -0.0008746800000000 ] - [ 0.0007616800000000, 0.0003336400000000, -0.0010748200000000 ] - [ 0.0007436700000000, -0.0003185900000000, -0.0010810300000000 ] - [ 0.0006675600000000, -0.0002805000000000, -0.0010889600000000 ] - [ 0.0012672700000000, -0.0026988000000000, -0.0032862000000000 ] - [ 0.0012134300000000, -0.0026500200000000, -0.0032866000000000 ] - [ -0.0007563900000000, 0.0003002500000000, 0.0010770700000000 ] - [ -0.0007535400000000, 0.0003155900000000, 0.0010990000000000 ] - [ 0.0017290200000000, -0.0002143700000000, 0.0006878200000000 ] - [ 0.0017709300000000, -0.0000814200000000, 0.0007015600000000 ] - [ -0.0007472200000000, -0.0003336600000000, 0.0010769300000000 ] - [ -0.0007870500000000, -0.0003057800000000, 0.0011112800000000 ] - [ -0.0012205000000000, -0.0026772800000000, 0.0033779300000000 ] - [ -0.0012487100000000, -0.0026832100000000, 0.0033813400000000 ] - [ -0.0017730700000000, 0.0001185900000000, -0.0006836900000000 ] - [ -0.0017925300000000, 0.0001527500000000, -0.0007361200000000 ] - [ -0.0026684900000000, 0.0074935700000000, -0.0018464900000000 ] - [ -0.0027839200000000, 0.0067636100000000, -0.0018976100000000 ] - [ 0.0007493700000000, 0.0085259500000000, 0.0030081600000000 ] - [ 0.0028294200000000, 0.0066707100000000, 0.0021416800000000 ] - [ -0.0026817200000000, -0.0068499800000000, -0.0021331600000000 ] - [ -0.0025512500000000, -0.0066201800000000, -0.0020136000000000 ] - [ 0.0026860000000000, -0.0067646600000000, 0.0020869800000000 ] - [ 0.0026909900000000, -0.0068859600000000, 0.0021800500000000 ] - [ -0.0042246400000000, 0.0071106800000000, -0.0032265700000000 ] - [ -0.0026005500000000, 0.0070694900000000, -0.0021857800000000 ] - [ 0.0028359000000000, 0.0069668900000000, 0.0022541800000000 ] - [ 0.0027961100000000, 0.0068493100000000, 0.0022620800000000 ] - [ -0.0027958800000000, -0.0068645800000000, -0.0021750100000000 ] - [ -0.0027123900000000, -0.0068152100000000, -0.0021759400000000 ] - [ 0.0026502100000000, -0.0068712700000000, 0.0021262900000000 ] - [ 0.0036537800000000, -0.0064621000000000, 0.0018133700000000 ] - [ -0.0080722000000000, -0.0045463800000000, 0.0084171200000000 ] - [ -0.0080050500000000, -0.0051330500000000, 0.0086381800000000 ] - [ -0.0075335500000000, -0.0038774900000000, 0.0046836100000000 ] - [ -0.0063198600000000, -0.0026383600000000, 0.0036861100000000 ] - [ -0.0028187900000000, 0.0005917700000000, -0.0057071900000000 ] - [ -0.0027767000000000, 0.0005906100000000, -0.0056237000000000 ] - [ 0.0025951000000000, 0.0011301500000000, 0.0053084600000000 ] - [ 0.0025612500000000, 0.0018522600000000, 0.0058542900000000 ] - [ 0.0078841500000000, -0.0037133600000000, -0.0040155600000000 ] - [ 0.0062156100000000, -0.0026136900000000, -0.0033525800000000 ] - [ 0.0026821600000000, -0.0005647500000000, 0.0055177400000000 ] - [ 0.0026673600000000, -0.0006394600000000, 0.0055342900000000 ] - [ -0.0025952200000000, -0.0006576000000000, -0.0056487800000000 ] - [ -0.0026637300000000, -0.0005760900000000, -0.0056447700000000 ] - [ 0.0062645800000000, 0.0025613100000000, -0.0036152300000000 ] - [ 0.0056222900000000, 0.0023267600000000, -0.0031648900000000 ] - [ -0.0080319200000000, 0.0048762800000000, 0.0084798900000000 ] - [ -0.0079741500000000, 0.0048941400000000, 0.0084979300000000 ] - [ 0.0040542500000000, -0.0073046800000000, -0.0099366400000000 ] - [ 0.0081219100000000, -0.0048423300000000, -0.0084845900000000 ] - [ 0.0080144400000000, 0.0049716500000000, -0.0086718600000000 ] - [ 0.0080548300000000, 0.0048579400000000, -0.0085010500000000 ] - [ -0.0062736300000000, 0.0026427900000000, 0.0035006000000000 ] - [ -0.0061529300000000, 0.0025413300000000, 0.0033657500000000 ] - [ -0.0080049700000000, -0.0049533700000000, 0.0087224600000000 ] - [ -0.0081029600000000, -0.0049147300000000, 0.0084487600000000 ] - [ -0.0063720200000000, -0.0031334100000000, 0.0037907200000000 ] - [ -0.0065530800000000, -0.0024697200000000, 0.0035170400000000 ] - [ -0.0023196400000000, 0.0006202400000000, -0.0054593600000000 ] - [ -0.0025859200000000, 0.0005976900000000, -0.0055039800000000 ] - [ 0.0024003700000000, 0.0004984000000000, 0.0058598300000000 ] - [ 0.0026427200000000, 0.0006001400000000, 0.0056190100000000 ] - [ 0.0062220600000000, -0.0026351700000000, -0.0035268300000000 ] - [ 0.0062545600000000, -0.0026859900000000, -0.0035165900000000 ] - [ 0.0026036600000000, -0.0006208800000000, 0.0055405200000000 ] - [ 0.0025539500000000, -0.0006545900000000, 0.0055117400000000 ] - [ -0.0026415400000000, -0.0006621900000000, -0.0056368400000000 ] - [ -0.0026305600000000, -0.0005940400000000, -0.0055392900000000 ] - [ 0.0062098500000000, 0.0025161700000000, -0.0037025400000000 ] - [ 0.0062719400000000, 0.0026561600000000, -0.0036018500000000 ] - [ -0.0082986500000000, 0.0052428200000000, 0.0094579100000000 ] - [ -0.0081232800000000, 0.0049474100000000, 0.0084902500000000 ] - [ 0.0082524800000000, -0.0051914600000000, -0.0084168100000000 ] - [ 0.0081255800000000, -0.0047026500000000, -0.0083397100000000 ] - [ 0.0080950900000000, 0.0048885700000000, -0.0084848200000000 ] - [ 0.0080650100000000, 0.0048621500000000, -0.0085130400000000 ] - [ -0.0061957600000000, 0.0026255900000000, 0.0034472900000000 ] - [ -0.0062524800000000, 0.0026256400000000, 0.0035060800000000 ]- atom: 5 displacement: [ 0.0035210613262065, 0.0000000000000000, -0.0093596008000926 ] forces: - [ -0.0006646100000000, 0.0025918000000000, 0.0034705100000000 ] - [ -0.0012255800000000, 0.0025906300000000, 0.0034222700000000 ] - [ 0.0012640500000000, 0.0034880300000000, -0.0032697100000000 ] - [ 0.0013277700000000, 0.0023378300000000, -0.0032220400000000 ] - [ -0.0100454700000000, 0.0035732900000000, 0.0041312400000000 ] - [ -0.0018228300000000, -0.0000456700000000, -0.0006944400000000 ] - [ 0.0018253300000000, 0.0001443300000000, 0.0007349800000000 ] - [ 0.0019694800000000, 0.0001573300000000, 0.0005191400000000 ] - [ 0.0007645700000000, 0.0002769800000000, -0.0011070200000000 ] - [ 0.0007145400000000, 0.0003708500000000, -0.0010761600000000 ] - [ 0.0003231300000000, 0.0004679100000000, -0.0017413900000000 ] - [ 0.0007421900000000, -0.0003863300000000, -0.0010651100000000 ] - [ 0.0012154800000000, -0.0026746600000000, -0.0033740300000000 ] - [ 0.0011911300000000, -0.0026492800000000, -0.0033938700000000 ] - [ -0.0007310800000000, 0.0003702600000000, 0.0010322800000000 ] - [ -0.0007532900000000, 0.0002940100000000, 0.0009760800000000 ] - [ 0.0009621700000000, -0.0003448800000000, 0.0002430100000000 ] - [ 0.0018003600000000, -0.0001290400000000, 0.0007968300000000 ] - [ 0.0013315700000000, -0.0053545900000000, -0.0012130100000000 ] - [ -0.0009956000000000, -0.0001754600000000, 0.0012266500000000 ] - [ -0.0012089200000000, -0.0026447400000000, 0.0032519200000000 ] - [ -0.0012284700000000, -0.0027000700000000, 0.0032818600000000 ] - [ -0.0017962900000000, 0.0001449100000000, -0.0008039100000000 ] - [ -0.0018022900000000, 0.0002134200000000, -0.0007865700000000 ] - [ -0.0012764000000000, 0.0023386200000000, 0.0035270800000000 ] - [ -0.0012686000000000, 0.0027167000000000, 0.0034022400000000 ] - [ 0.0012648100000000, 0.0026797100000000, -0.0032621200000000 ] - [ 0.0012293800000000, 0.0026797900000000, -0.0032907500000000 ] - [ -0.0018290300000000, -0.0001536400000000, -0.0007119000000000 ] - [ -0.0017639000000000, -0.0001139900000000, -0.0006873600000000 ] - [ 0.0017752700000000, -0.0000049400000000, 0.0004915600000000 ] - [ 0.0017948200000000, 0.0001932300000000, 0.0007405100000000 ] - [ 0.0004146500000000, 0.0004368100000000, -0.0012767100000000 ] - [ 0.0007453900000000, 0.0003166300000000, -0.0010833200000000 ] - [ 0.0007635000000000, -0.0003330400000000, -0.0010823300000000 ] - [ 0.0008365900000000, -0.0003669000000000, -0.0010759900000000 ] - [ 0.0011816200000000, -0.0026566800000000, -0.0033788200000000 ] - [ 0.0012362600000000, -0.0027047600000000, -0.0033798300000000 ] - [ -0.0007506600000000, 0.0003504000000000, 0.0010807200000000 ] - [ -0.0007533600000000, 0.0003346100000000, 0.0010568100000000 ] - [ 0.0018834000000000, -0.0000847700000000, 0.0008437200000000 ] - [ 0.0018396800000000, -0.0002169400000000, 0.0008263700000000 ] - [ -0.0007568900000000, -0.0003171800000000, 0.0010823600000000 ] - [ -0.0007152900000000, -0.0003542200000000, 0.0010521600000000 ] - [ -0.0012258600000000, -0.0026732000000000, 0.0032850700000000 ] - [ -0.0012002700000000, -0.0026671700000000, 0.0032851000000000 ] - [ -0.0018378800000000, 0.0001796900000000, -0.0008506800000000 ] - [ -0.0018177200000000, 0.0001443600000000, -0.0008024800000000 ] - [ -0.0027102600000000, 0.0062800400000000, -0.0025047900000000 ] - [ -0.0025535400000000, 0.0069473900000000, -0.0024234300000000 ] - [ 0.0045826500000000, 0.0052123300000000, 0.0013407500000000 ] - [ 0.0025444300000000, 0.0070388800000000, 0.0022155400000000 ] - [ -0.0026885800000000, -0.0068596400000000, -0.0022173000000000 ] - [ -0.0028066400000000, -0.0070935200000000, -0.0023295600000000 ] - [ 0.0026743700000000, -0.0069497800000000, 0.0022612100000000 ] - [ 0.0026818400000000, -0.0068268900000000, 0.0021732400000000 ] - [ -0.0011572500000000, 0.0065701000000000, -0.0011092700000000 ] - [ -0.0027696500000000, 0.0066440700000000, -0.0021712800000000 ] - [ 0.0025321600000000, 0.0067454900000000, 0.0020943600000000 ] - [ 0.0025760800000000, 0.0068667400000000, 0.0020958300000000 ] - [ -0.0025688700000000, -0.0068499200000000, -0.0021685600000000 ] - [ -0.0026440800000000, -0.0068946900000000, -0.0021742900000000 ] - [ 0.0027122300000000, -0.0068422700000000, 0.0022197300000000 ] - [ 0.0016837400000000, -0.0072618300000000, 0.0025259400000000 ] - [ -0.0080731000000000, -0.0052206600000000, 0.0085121800000000 ] - [ -0.0081402400000000, -0.0046514000000000, 0.0082960900000000 ] - [ -0.0050442200000000, -0.0014095300000000, 0.0023907600000000 ] - [ -0.0062150500000000, -0.0026451000000000, 0.0034397700000000 ] - [ -0.0024434600000000, 0.0006353200000000, -0.0054689700000000 ] - [ -0.0024645900000000, 0.0006443100000000, -0.0055400300000000 ] - [ 0.0026723000000000, 0.0001001700000000, 0.0058716600000000 ] - [ 0.0026899600000000, -0.0007243100000000, 0.0052759400000000 ] - [ 0.0046822800000000, -0.0016106400000000, -0.0030522200000000 ] - [ 0.0063305400000000, -0.0026751800000000, -0.0037848200000000 ] - [ 0.0025784400000000, -0.0006638200000000, 0.0056547500000000 ] - [ 0.0026042100000000, -0.0005889400000000, 0.0056435300000000 ] - [ -0.0026683200000000, -0.0005706400000000, -0.0055297100000000 ] - [ -0.0025972600000000, -0.0006543800000000, -0.0055316200000000 ] - [ 0.0062849900000000, 0.0027277500000000, -0.0035280200000000 ] - [ 0.0069347900000000, 0.0029660700000000, -0.0039807900000000 ] - [ -0.0081149600000000, 0.0048938000000000, 0.0084514900000000 ] - [ -0.0081730400000000, 0.0048824000000000, 0.0084336800000000 ] - [ 0.0121507200000000, -0.0025071500000000, -0.0070532100000000 ] - [ 0.0080216000000000, -0.0049194200000000, -0.0084497400000000 ] - [ 0.0081317900000000, 0.0048098100000000, -0.0082646400000000 ] - [ 0.0080937200000000, 0.0049152300000000, -0.0084330700000000 ] - [ -0.0062682900000000, 0.0026429900000000, 0.0036325000000000 ] - [ -0.0063865200000000, 0.0027415600000000, 0.0037643000000000 ] - [ -0.0081418800000000, -0.0048198100000000, 0.0082096600000000 ] - [ -0.0080430000000000, -0.0048788300000000, 0.0084853100000000 ] - [ -0.0061646200000000, -0.0021546300000000, 0.0033407200000000 ] - [ -0.0059987100000000, -0.0028086500000000, 0.0036186000000000 ] - [ -0.0029302300000000, 0.0006098200000000, -0.0057157200000000 ] - [ -0.0026762800000000, 0.0006310500000000, -0.0056729800000000 ] - [ 0.0028843800000000, 0.0007393100000000, 0.0053037700000000 ] - [ 0.0026072600000000, 0.0006335800000000, 0.0055486500000000 ] - [ 0.0063215900000000, -0.0026517300000000, -0.0036083400000000 ] - [ 0.0062749400000000, -0.0025958600000000, -0.0036004600000000 ] - [ 0.0026565600000000, -0.0006095400000000, 0.0056322400000000 ] - [ 0.0027000800000000, -0.0005775300000000, 0.0056560800000000 ] - [ -0.0026253800000000, -0.0005643400000000, -0.0055407700000000 ] - [ -0.0026208800000000, -0.0006359400000000, -0.0056410100000000 ] - [ 0.0063375400000000, 0.0027737800000000, -0.0034362300000000 ] - [ 0.0062721100000000, 0.0026298100000000, -0.0035343900000000 ] - [ -0.0078475200000000, 0.0045298500000000, 0.0074681600000000 ] - [ -0.0080230500000000, 0.0048178600000000, 0.0084404900000000 ] - [ 0.0078939000000000, -0.0045924400000000, -0.0085196900000000 ] - [ 0.0080258000000000, -0.0050731400000000, -0.0085930900000000 ] - [ 0.0080527400000000, 0.0048888400000000, -0.0084487600000000 ] - [ 0.0080842300000000, 0.0048997800000000, -0.0084206900000000 ] - [ -0.0063436700000000, 0.0026593400000000, 0.0036845900000000 ] - [ -0.0062976800000000, 0.0026646900000000, 0.0036350700000000 ]- atom: 9 displacement: [ 0.0099999954645696, 0.0000000000000000, -0.0000095241056341 ] forces: - [ -0.0012146900000000, 0.0026719000000000, 0.0033393300000000 ] - [ -0.0012109500000000, 0.0026662600000000, 0.0033495700000000 ] - [ 0.0011644700000000, 0.0026629700000000, -0.0033766100000000 ] - [ 0.0012164400000000, 0.0026706200000000, -0.0033557000000000 ] - [ -0.0018371000000000, -0.0000788100000000, -0.0007913800000000 ] - [ -0.0018298500000000, -0.0001206900000000, -0.0007357700000000 ] - [ 0.0028240000000000, -0.0035438600000000, -0.0010677400000000 ] - [ 0.0014158100000000, 0.0014274200000000, 0.0008798900000000 ] - [ -0.0234877200000000, -0.0066377200000000, 0.0053951400000000 ] - [ 0.0006911300000000, 0.0004037300000000, -0.0010070600000000 ] - [ 0.0006970800000000, -0.0003202800000000, -0.0011557800000000 ] - [ 0.0007394300000000, -0.0003251100000000, -0.0010974100000000 ] - [ 0.0012770500000000, -0.0027924800000000, -0.0033562800000000 ] - [ 0.0013296200000000, -0.0026248200000000, -0.0033344000000000 ] - [ -0.0008831100000000, 0.0003552600000000, 0.0010116900000000 ] - [ -0.0008318700000000, 0.0003808600000000, 0.0010431900000000 ] - [ 0.0018038800000000, -0.0001576500000000, 0.0007472000000000 ] - [ 0.0018113300000000, -0.0001899800000000, 0.0007707800000000 ] - [ 0.0040011800000000, -0.0022985900000000, -0.0028777200000000 ] - [ -0.0008070700000000, -0.0004026100000000, 0.0010734700000000 ] - [ -0.0010233800000000, -0.0028345800000000, 0.0021632000000000 ] - [ -0.0012368600000000, -0.0026654600000000, 0.0032929000000000 ] - [ -0.0019779800000000, 0.0001470200000000, -0.0003695500000000 ] - [ -0.0018771300000000, 0.0000871000000000, -0.0007795200000000 ] - [ -0.0015906400000000, 0.0033202300000000, 0.0032875600000000 ] - [ -0.0011858900000000, 0.0026153500000000, 0.0033308400000000 ] - [ 0.0012266300000000, 0.0027145200000000, -0.0033199700000000 ] - [ 0.0012698800000000, 0.0026562600000000, -0.0033118800000000 ] - [ -0.0015286000000000, -0.0002073800000000, -0.0003029700000000 ] - [ -0.0018176400000000, -0.0001564600000000, -0.0007651700000000 ] - [ 0.0025092000000000, 0.0006526500000000, 0.0009950700000000 ] - [ 0.0018639900000000, -0.0000977900000000, 0.0007937400000000 ] - [ 0.0009225100000000, 0.0002837100000000, -0.0009850700000000 ] - [ 0.0009253000000000, 0.0002272500000000, -0.0011167200000000 ] - [ 0.0007417200000000, -0.0003127200000000, -0.0010440700000000 ] - [ 0.0007592200000000, -0.0003174500000000, -0.0010674500000000 ] - [ 0.0016260400000000, -0.0045877400000000, 0.0022015000000000 ] - [ 0.0013046400000000, -0.0027778400000000, -0.0033919000000000 ] - [ -0.0007022100000000, 0.0002933800000000, 0.0011189700000000 ] - [ -0.0007035200000000, 0.0003316600000000, 0.0010980700000000 ] - [ 0.0018075500000000, -0.0001383900000000, 0.0007663100000000 ] - [ 0.0018028000000000, -0.0001447300000000, 0.0007669300000000 ] - [ -0.0006452600000000, -0.0004675600000000, 0.0013284600000000 ] - [ -0.0007153300000000, -0.0003478800000000, 0.0011504700000000 ] - [ -0.0010330100000000, -0.0026538800000000, 0.0034682700000000 ] - [ -0.0011982000000000, -0.0026935100000000, 0.0034191500000000 ] - [ -0.0017018400000000, 0.0001603000000000, -0.0008192300000000 ] - [ -0.0017688400000000, 0.0001564700000000, -0.0007644600000000 ] - [ -0.0024054700000000, 0.0068627800000000, -0.0019752700000000 ] - [ -0.0026349100000000, 0.0067887500000000, -0.0021698200000000 ] - [ 0.0026425100000000, 0.0068474400000000, 0.0022010200000000 ] - [ 0.0026512500000000, 0.0068715200000000, 0.0022061400000000 ] - [ -0.0025806800000000, -0.0067717900000000, -0.0020598200000000 ] - [ -0.0026427900000000, -0.0067667500000000, -0.0021308100000000 ] - [ 0.0065254900000000, -0.0059394700000000, 0.0028019500000000 ] - [ 0.0026794900000000, -0.0066405400000000, 0.0020110200000000 ] - [ -0.0031933000000000, 0.0065875500000000, -0.0022387300000000 ] - [ -0.0029673300000000, 0.0063440400000000, -0.0020732700000000 ] - [ 0.0029052600000000, 0.0069164200000000, 0.0022713300000000 ] - [ 0.0027145800000000, 0.0068499500000000, 0.0021662900000000 ] - [ -0.0025539600000000, -0.0068419500000000, -0.0020702400000000 ] - [ -0.0026380200000000, -0.0068769700000000, -0.0021640300000000 ] - [ 0.0045779700000000, -0.0053127700000000, 0.0007577200000000 ] - [ 0.0017995600000000, -0.0099488900000000, 0.0017041900000000 ] - [ -0.0080570200000000, -0.0049194700000000, 0.0084651100000000 ] - [ -0.0080582600000000, -0.0048972200000000, 0.0084767200000000 ] - [ -0.0059981000000000, -0.0026204700000000, 0.0034196000000000 ] - [ -0.0061574300000000, -0.0023663300000000, 0.0036124300000000 ] - [ -0.0026126800000000, 0.0004653800000000, -0.0058349400000000 ] - [ -0.0026603500000000, 0.0006290700000000, -0.0055921600000000 ] - [ 0.0026870100000000, 0.0007228600000000, 0.0053516400000000 ] - [ 0.0025906200000000, 0.0006563200000000, 0.0055933000000000 ] - [ 0.0062999500000000, -0.0026533400000000, -0.0035735400000000 ] - [ 0.0062904000000000, -0.0026434100000000, -0.0035623400000000 ] - [ 0.0027147000000000, -0.0005970300000000, 0.0056036200000000 ] - [ 0.0026103000000000, -0.0006599800000000, 0.0055170300000000 ] - [ 0.0088771000000000, 0.0116311200000000, -0.0167235600000000 ] - [ -0.0025575300000000, -0.0005913700000000, -0.0057460000000000 ] - [ 0.0069891700000000, 0.0051246700000000, -0.0000900100000000 ] - [ 0.0065243300000000, 0.0028499800000000, -0.0037491400000000 ] - [ -0.0074520500000000, 0.0043735800000000, 0.0081203800000000 ] - [ -0.0081283200000000, 0.0044034900000000, 0.0083389900000000 ] - [ 0.0080084300000000, -0.0049456800000000, -0.0085063500000000 ] - [ 0.0080227800000000, -0.0048469800000000, -0.0084988500000000 ] - [ 0.0081112400000000, 0.0048819900000000, -0.0083182600000000 ] - [ 0.0080516000000000, 0.0049224200000000, -0.0084386900000000 ] - [ -0.0063220300000000, 0.0026831400000000, 0.0036366800000000 ] - [ -0.0062353700000000, 0.0025092200000000, 0.0037315400000000 ] - [ -0.0080884800000000, -0.0049088400000000, 0.0084526000000000 ] - [ -0.0080845200000000, -0.0048770600000000, 0.0084579600000000 ] - [ -0.0062314000000000, -0.0025930700000000, 0.0034880500000000 ] - [ -0.0062937500000000, -0.0026662700000000, 0.0035853600000000 ] - [ -0.0026202600000000, 0.0006198700000000, -0.0055864000000000 ] - [ -0.0026217800000000, 0.0006156800000000, -0.0055843700000000 ] - [ 0.0027737900000000, 0.0007310900000000, 0.0057737700000000 ] - [ 0.0028075500000000, 0.0004592100000000, 0.0055959800000000 ] - [ 0.0061326500000000, -0.0026544500000000, -0.0034448600000000 ] - [ 0.0062511200000000, -0.0026302000000000, -0.0035404000000000 ] - [ 0.0026079000000000, -0.0006105400000000, 0.0055294300000000 ] - [ 0.0025610100000000, -0.0006589500000000, 0.0055491900000000 ] - [ -0.0025773700000000, -0.0009681000000000, -0.0055841100000000 ] - [ -0.0030844300000000, 0.0003945600000000, -0.0058306900000000 ] - [ 0.0058470000000000, 0.0024264800000000, -0.0033395800000000 ] - [ 0.0060651200000000, 0.0027285700000000, -0.0034665600000000 ] - [ -0.0065663400000000, 0.0050621500000000, 0.0090097600000000 ] - [ -0.0080267900000000, 0.0064165400000000, 0.0088156500000000 ] - [ 0.0061840000000000, -0.0074022200000000, -0.0065050400000000 ] - [ 0.0081224200000000, -0.0046495800000000, -0.0084060200000000 ] - [ 0.0080445300000000, 0.0049061000000000, -0.0085903800000000 ] - [ 0.0080715600000000, 0.0048863200000000, -0.0084891500000000 ] - [ -0.0063102500000000, 0.0026663700000000, 0.0034922700000000 ] - [ -0.0063035700000000, 0.0026360700000000, 0.0035488000000000 ]- atom: 9 displacement: [ -0.0099999954645696, 0.0000000000000000, 0.0000095241056341 ] forces: - [ -0.0012338900000000, 0.0026813600000000, 0.0033272800000000 ] - [ -0.0012399000000000, 0.0026882100000000, 0.0033174200000000 ] - [ 0.0012838900000000, 0.0026887300000000, -0.0032882000000000 ] - [ 0.0012300000000000, 0.0026817300000000, -0.0033106000000000 ] - [ -0.0017788100000000, -0.0002207400000000, -0.0007449100000000 ] - [ -0.0017823700000000, -0.0001765700000000, -0.0007998700000000 ] - [ 0.0007898700000000, 0.0037476800000000, 0.0025408000000000 ] - [ 0.0021914200000000, -0.0011272400000000, 0.0006553200000000 ] - [ 0.0250722200000000, 0.0068134700000000, -0.0069347900000000 ] - [ 0.0008141200000000, 0.0002454000000000, -0.0011563000000000 ] - [ 0.0008083300000000, -0.0003316500000000, -0.0010052000000000 ] - [ 0.0007664000000000, -0.0003258000000000, -0.0010611900000000 ] - [ 0.0011692100000000, -0.0025614100000000, -0.0033120900000000 ] - [ 0.0011177300000000, -0.0027282600000000, -0.0033303300000000 ] - [ -0.0006255700000000, 0.0002958000000000, 0.0011490000000000 ] - [ -0.0006754700000000, 0.0002708900000000, 0.0011186600000000 ] - [ 0.0018081100000000, -0.0001410200000000, 0.0007909800000000 ] - [ 0.0017978000000000, -0.0001080300000000, 0.0007646500000000 ] - [ -0.0057163300000000, 0.0017593600000000, 0.0052607200000000 ] - [ -0.0007040100000000, -0.0002486900000000, 0.0010884300000000 ] - [ -0.0014271700000000, -0.0025140000000000, 0.0045046100000000 ] - [ -0.0012139900000000, -0.0026866900000000, 0.0033721600000000 ] - [ -0.0016345800000000, 0.0001526400000000, -0.0011602600000000 ] - [ -0.0017365700000000, 0.0002127000000000, -0.0007531700000000 ] - [ -0.0008577100000000, 0.0020335700000000, 0.0033823400000000 ] - [ -0.0012622300000000, 0.0027366400000000, 0.0033367100000000 ] - [ 0.0012193300000000, 0.0026373000000000, -0.0033441900000000 ] - [ 0.0011792300000000, 0.0026964700000000, -0.0033540700000000 ] - [ -0.0020878600000000, -0.0000889700000000, -0.0012358800000000 ] - [ -0.0017929300000000, -0.0001423800000000, -0.0007698500000000 ] - [ 0.0010959100000000, -0.0003569200000000, 0.0005384200000000 ] - [ 0.0017454100000000, 0.0003970800000000, 0.0007408200000000 ] - [ 0.0005807900000000, 0.0003668100000000, -0.0011758400000000 ] - [ 0.0005814100000000, 0.0004213200000000, -0.0010427900000000 ] - [ 0.0007641200000000, -0.0003362300000000, -0.0011163100000000 ] - [ 0.0007449800000000, -0.0003344400000000, -0.0010913100000000 ] - [ 0.0008105500000000, -0.0007419300000000, -0.0089785400000000 ] - [ 0.0011428100000000, -0.0025762100000000, -0.0032735900000000 ] - [ -0.0008049200000000, 0.0003581600000000, 0.0010399600000000 ] - [ -0.0008056400000000, 0.0003204100000000, 0.0010646600000000 ] - [ 0.0018019200000000, -0.0001614900000000, 0.0007684300000000 ] - [ 0.0018083300000000, -0.0001541300000000, 0.0007672000000000 ] - [ -0.0008595700000000, -0.0001855400000000, 0.0008374200000000 ] - [ -0.0007918500000000, -0.0003023000000000, 0.0010088400000000 ] - [ -0.0014148000000000, -0.0026980500000000, 0.0031983500000000 ] - [ -0.0012515100000000, -0.0026565400000000, 0.0032490600000000 ] - [ -0.0019112800000000, 0.0001376400000000, -0.0007149300000000 ] - [ -0.0018444600000000, 0.0001426700000000, -0.0007704100000000 ] - [ -0.0029525900000000, 0.0068539500000000, -0.0023659000000000 ] - [ -0.0027272700000000, 0.0069243100000000, -0.0021729300000000 ] - [ 0.0027235100000000, 0.0068653100000000, 0.0021444600000000 ] - [ 0.0027073100000000, 0.0068445900000000, 0.0021353200000000 ] - [ -0.0027817600000000, -0.0069419000000000, -0.0022778800000000 ] - [ -0.0027255100000000, -0.0069507600000000, -0.0022061300000000 ] - [ -0.0011681000000000, -0.0077088700000000, 0.0015198000000000 ] - [ 0.0026748800000000, -0.0070782700000000, 0.0023257600000000 ] - [ -0.0021747300000000, 0.0071266400000000, -0.0021042900000000 ] - [ -0.0023932800000000, 0.0073692000000000, -0.0022632400000000 ] - [ 0.0024508000000000, 0.0068136900000000, 0.0020472800000000 ] - [ 0.0026523400000000, 0.0068668900000000, 0.0021702300000000 ] - [ -0.0028084800000000, -0.0068678200000000, -0.0022765100000000 ] - [ -0.0027289100000000, -0.0068359200000000, -0.0021715000000000 ] - [ 0.0007663500000000, -0.0084147300000000, 0.0035863300000000 ] - [ 0.0035752900000000, -0.0037377200000000, 0.0026548300000000 ] - [ -0.0080914200000000, -0.0048517600000000, 0.0084680300000000 ] - [ -0.0080897000000000, -0.0048760400000000, 0.0084561600000000 ] - [ -0.0065500000000000, -0.0026682200000000, 0.0037203700000000 ] - [ -0.0063842600000000, -0.0029139400000000, 0.0035186200000000 ] - [ -0.0026465500000000, 0.0007647500000000, -0.0053359700000000 ] - [ -0.0026009600000000, 0.0006020900000000, -0.0055820600000000 ] - [ 0.0025554800000000, 0.0005075500000000, 0.0058245900000000 ] - [ 0.0026629800000000, 0.0005765500000000, 0.0055787300000000 ] - [ 0.0062421500000000, -0.0026335400000000, -0.0035608000000000 ] - [ 0.0062536000000000, -0.0026438600000000, -0.0035739700000000 ] - [ 0.0025427500000000, -0.0006343000000000, 0.0055686700000000 ] - [ 0.0026525600000000, -0.0005703800000000, 0.0056600000000000 ] - [ -0.0137942900000000, -0.0124300400000000, 0.0051928000000000 ] - [ -0.0027039900000000, -0.0006412800000000, -0.0054276000000000 ] - [ 0.0055677700000000, 0.0000523600000000, -0.0071378100000000 ] - [ 0.0060090600000000, 0.0024311100000000, -0.0033747600000000 ] - [ -0.0086908200000000, 0.0053709500000000, 0.0087987100000000 ] - [ -0.0080209400000000, 0.0053708100000000, 0.0085955400000000 ] - [ 0.0081376100000000, -0.0048347600000000, -0.0084290200000000 ] - [ 0.0081229900000000, -0.0049315600000000, -0.0084340500000000 ] - [ 0.0080361000000000, 0.0048965900000000, -0.0086176800000000 ] - [ 0.0080944800000000, 0.0048554200000000, -0.0084938400000000 ] - [ -0.0062179800000000, 0.0026015400000000, 0.0034924300000000 ] - [ -0.0063079800000000, 0.0027770100000000, 0.0034004300000000 ] - [ -0.0080595200000000, -0.0048689700000000, 0.0084837700000000 ] - [ -0.0080649500000000, -0.0048972200000000, 0.0084746000000000 ] - [ -0.0063099700000000, -0.0026927700000000, 0.0036431000000000 ] - [ -0.0062449800000000, -0.0026180200000000, 0.0035444000000000 ] - [ -0.0026423500000000, 0.0006098600000000, -0.0055869400000000 ] - [ -0.0026422400000000, 0.0006148600000000, -0.0055911400000000 ] - [ 0.0024889800000000, 0.0005073700000000, 0.0054056400000000 ] - [ 0.0024503500000000, 0.0007722900000000, 0.0055766300000000 ] - [ 0.0064086100000000, -0.0026318700000000, -0.0036853500000000 ] - [ 0.0062894400000000, -0.0026559900000000, -0.0035938900000000 ] - [ 0.0026479800000000, -0.0006204200000000, 0.0056438300000000 ] - [ 0.0026948500000000, -0.0005716900000000, 0.0056233100000000 ] - [ -0.0026808500000000, -0.0002499000000000, -0.0055899700000000 ] - [ -0.0021627100000000, -0.0016344600000000, -0.0053362900000000 ] - [ 0.0067335200000000, 0.0028619800000000, -0.0038046300000000 ] - [ 0.0064793300000000, 0.0025573800000000, -0.0036684000000000 ] - [ -0.0096184100000000, 0.0047388800000000, 0.0078987000000000 ] - [ -0.0081174100000000, 0.0033381500000000, 0.0081142100000000 ] - [ 0.0098859500000000, -0.0023499800000000, -0.0106213000000000 ] - [ 0.0080244400000000, -0.0051219000000000, -0.0085262700000000 ] - [ 0.0081011100000000, 0.0048721500000000, -0.0083428400000000 ] - [ 0.0080739700000000, 0.0048836200000000, -0.0084421600000000 ] - [ -0.0062297100000000, 0.0026184300000000, 0.0036402600000000 ] - [ -0.0062443900000000, 0.0026517800000000, 0.0035899900000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012291100000000, 0.0026999700000000, 0.0033649800000000 ] - [ -0.0012394800000000, 0.0026680800000000, 0.0033240100000000 ] - [ 0.0012480000000000, 0.0026654200000000, -0.0033380600000000 ] - [ 0.0012291700000000, 0.0026916000000000, -0.0033112000000000 ] - [ -0.0017933800000000, -0.0001349000000000, -0.0007128300000000 ] - [ -0.0017634300000000, -0.0002337100000000, -0.0008024700000000 ] - [ -0.0039184900000000, 0.0071529200000000, 0.0037772300000000 ] - [ 0.0018722700000000, 0.0010757400000000, 0.0006289600000000 ] - [ -0.0062245500000000, -0.0297968000000000, 0.0180632300000000 ] - [ 0.0008313100000000, 0.0004440300000000, -0.0010556600000000 ] - [ 0.0007483300000000, -0.0004178600000000, -0.0011042900000000 ] - [ 0.0007528200000000, -0.0002985800000000, -0.0010752700000000 ] - [ 0.0011322100000000, -0.0026251700000000, -0.0033073000000000 ] - [ 0.0012199800000000, -0.0025852700000000, -0.0033833400000000 ] - [ -0.0007842500000000, 0.0001456400000000, 0.0010772900000000 ] - [ -0.0008084400000000, 0.0004223200000000, 0.0010638100000000 ] - [ 0.0017922200000000, -0.0001757300000000, 0.0008113600000000 ] - [ 0.0018296300000000, -0.0001089900000000, 0.0007426200000000 ] - [ -0.0027971700000000, -0.0000438800000000, 0.0031221500000000 ] - [ -0.0008318000000000, -0.0004085400000000, 0.0010866000000000 ] - [ -0.0012814800000000, -0.0032424000000000, 0.0025394400000000 ] - [ -0.0012267900000000, -0.0025874600000000, 0.0034081000000000 ] - [ -0.0019639900000000, 0.0002558200000000, 0.0000249100000000 ] - [ -0.0018168800000000, 0.0001651200000000, -0.0008378700000000 ] - [ -0.0007453300000000, 0.0020364000000000, 0.0032151200000000 ] - [ -0.0012047000000000, 0.0026910000000000, 0.0033185000000000 ] - [ 0.0012003700000000, 0.0026978500000000, -0.0033451100000000 ] - [ 0.0012447400000000, 0.0026937400000000, -0.0033520200000000 ] - [ -0.0020025000000000, -0.0006010800000000, -0.0009621200000000 ] - [ -0.0018424100000000, -0.0000800600000000, -0.0007733000000000 ] - [ 0.0015042500000000, -0.0005186200000000, 0.0006796400000000 ] - [ 0.0017516500000000, 0.0004169100000000, 0.0007395200000000 ] - [ 0.0006578000000000, 0.0004124200000000, -0.0010365500000000 ] - [ 0.0007117900000000, 0.0004125800000000, -0.0010591500000000 ] - [ 0.0007420400000000, -0.0002563500000000, -0.0010532900000000 ] - [ 0.0007469300000000, -0.0003307500000000, -0.0010881900000000 ] - [ 0.0001778300000000, -0.0043820700000000, -0.0068713700000000 ] - [ 0.0012812900000000, -0.0024582900000000, -0.0033790200000000 ] - [ -0.0007602400000000, 0.0003605000000000, 0.0010337400000000 ] - [ -0.0007206600000000, 0.0003612100000000, 0.0010902400000000 ] - [ 0.0017597500000000, -0.0001914200000000, 0.0007783300000000 ] - [ 0.0018032400000000, -0.0001277700000000, 0.0007780000000000 ] - [ -0.0008937400000000, -0.0001426400000000, 0.0010099800000000 ] - [ -0.0007763200000000, -0.0002902700000000, 0.0011166500000000 ] - [ -0.0009086400000000, -0.0027030200000000, 0.0034345200000000 ] - [ -0.0012299800000000, -0.0026551500000000, 0.0032109600000000 ] - [ -0.0017935000000000, 0.0000735000000000, -0.0008079800000000 ] - [ -0.0017931400000000, 0.0001997400000000, -0.0007701300000000 ] - [ -0.0028550700000000, 0.0066328600000000, -0.0020204100000000 ] - [ -0.0026943000000000, 0.0069848500000000, -0.0021418800000000 ] - [ 0.0026622900000000, 0.0068895500000000, 0.0021321900000000 ] - [ 0.0026742000000000, 0.0068139300000000, 0.0022925300000000 ] - [ -0.0027088000000000, -0.0066498400000000, -0.0022992300000000 ] - [ -0.0026732900000000, -0.0068033800000000, -0.0021185900000000 ] - [ 0.0052597600000000, -0.0086005200000000, 0.0041409000000000 ] - [ 0.0022499800000000, -0.0066604900000000, 0.0020575300000000 ] - [ -0.0024848300000000, 0.0068164300000000, -0.0018781800000000 ] - [ -0.0027542500000000, 0.0084855400000000, -0.0045640200000000 ] - [ 0.0026644700000000, 0.0067058000000000, 0.0020963400000000 ] - [ 0.0026958400000000, 0.0069516800000000, 0.0021856400000000 ] - [ -0.0026932500000000, -0.0071483300000000, -0.0022440600000000 ] - [ -0.0025775000000000, -0.0067507900000000, -0.0021114300000000 ] - [ 0.0063885100000000, -0.0047557400000000, 0.0000212000000000 ] - [ 0.0033117600000000, -0.0050231800000000, 0.0029385200000000 ] - [ -0.0080537000000000, -0.0048356500000000, 0.0083983100000000 ] - [ -0.0080647800000000, -0.0049543500000000, 0.0084854700000000 ] - [ -0.0062669800000000, -0.0025145500000000, 0.0034443400000000 ] - [ -0.0062024000000000, -0.0021752300000000, 0.0035474300000000 ] - [ -0.0027246800000000, 0.0007140100000000, -0.0053506800000000 ] - [ -0.0026505100000000, 0.0006096400000000, -0.0056341900000000 ] - [ 0.0025745300000000, 0.0007036200000000, 0.0055958200000000 ] - [ 0.0026840100000000, 0.0005523900000000, 0.0056055300000000 ] - [ 0.0063194800000000, -0.0026309000000000, -0.0035661600000000 ] - [ 0.0062546700000000, -0.0026493700000000, -0.0036025700000000 ] - [ 0.0026446500000000, -0.0004307500000000, 0.0057567000000000 ] - [ 0.0025598800000000, -0.0007806000000000, 0.0054303300000000 ] - [ 0.0100927100000000, 0.0129499200000000, -0.0166287300000000 ] - [ -0.0023690600000000, -0.0006432600000000, -0.0051961300000000 ] - [ 0.0081518700000000, 0.0042334600000000, 0.0015371100000000 ] - [ 0.0061524400000000, 0.0022607900000000, -0.0035056800000000 ] - [ -0.0086801600000000, 0.0054416600000000, 0.0083491300000000 ] - [ -0.0078344200000000, 0.0045751700000000, 0.0084879800000000 ] - [ 0.0081208700000000, -0.0047949100000000, -0.0084701300000000 ] - [ 0.0081103300000000, -0.0049589300000000, -0.0084699800000000 ] - [ 0.0080467700000000, 0.0049316500000000, -0.0082077500000000 ] - [ 0.0080508900000000, 0.0048309400000000, -0.0084181000000000 ] - [ -0.0062281400000000, 0.0025805900000000, 0.0036208300000000 ] - [ -0.0062347400000000, 0.0025112100000000, 0.0036380800000000 ] - [ -0.0080884900000000, -0.0048026500000000, 0.0084379700000000 ] - [ -0.0080813200000000, -0.0049551600000000, 0.0084768500000000 ] - [ -0.0061767900000000, -0.0025066500000000, 0.0034840500000000 ] - [ -0.0062875000000000, -0.0026505900000000, 0.0035198500000000 ] - [ -0.0026023500000000, 0.0006006300000000, -0.0055863100000000 ] - [ -0.0026198100000000, 0.0006220500000000, -0.0055848200000000 ] - [ 0.0025615200000000, 0.0007343700000000, 0.0055756600000000 ] - [ 0.0026080100000000, 0.0008255400000000, 0.0057655200000000 ] - [ 0.0063344100000000, -0.0026215700000000, -0.0034164300000000 ] - [ 0.0062871600000000, -0.0026430800000000, -0.0035884600000000 ] - [ 0.0026832600000000, -0.0006470800000000, 0.0055955300000000 ] - [ 0.0026203000000000, -0.0006287600000000, 0.0055953000000000 ] - [ -0.0026355700000000, -0.0007608900000000, -0.0052588100000000 ] - [ -0.0023073300000000, -0.0013241900000000, -0.0054760400000000 ] - [ 0.0054303800000000, 0.0028307400000000, -0.0038345400000000 ] - [ 0.0063590700000000, 0.0025044300000000, -0.0035554700000000 ] - [ -0.0097054300000000, 0.0044681600000000, 0.0083682200000000 ] - [ -0.0080025300000000, 0.0057108600000000, 0.0085652600000000 ] - [ 0.0053650600000000, -0.0001668600000000, -0.0221680300000000 ] - [ 0.0080453500000000, -0.0046221000000000, -0.0083942700000000 ] - [ 0.0079786800000000, 0.0051633100000000, -0.0087824500000000 ] - [ 0.0080704700000000, 0.0047952400000000, -0.0084339400000000 ] - [ -0.0063519600000000, 0.0026943700000000, 0.0037964600000000 ] - [ -0.0062908900000000, 0.0026192200000000, 0.0035515300000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012184800000000, 0.0026520700000000, 0.0033005000000000 ] - [ -0.0012110900000000, 0.0026841000000000, 0.0033406500000000 ] - [ 0.0012007800000000, 0.0026851700000000, -0.0033274800000000 ] - [ 0.0012198100000000, 0.0026595800000000, -0.0033540800000000 ] - [ -0.0018183400000000, -0.0001655700000000, -0.0008272300000000 ] - [ -0.0018459900000000, -0.0000677000000000, -0.0007351300000000 ] - [ 0.0077542500000000, -0.0071586600000000, -0.0024199400000000 ] - [ 0.0017499200000000, -0.0007775300000000, 0.0008971000000000 ] - [ 0.0071956500000000, 0.0307048900000000, -0.0197455600000000 ] - [ 0.0006734900000000, 0.0002043400000000, -0.0011069500000000 ] - [ 0.0007569100000000, -0.0002324100000000, -0.0010527800000000 ] - [ 0.0007541800000000, -0.0003521700000000, -0.0010858100000000 ] - [ 0.0013170400000000, -0.0027314000000000, -0.0033592000000000 ] - [ 0.0012274900000000, -0.0027705500000000, -0.0032815500000000 ] - [ -0.0007222000000000, 0.0005054700000000, 0.0010832200000000 ] - [ -0.0007000900000000, 0.0002256800000000, 0.0010969700000000 ] - [ 0.0018181900000000, -0.0001247500000000, 0.0007245000000000 ] - [ 0.0017838600000000, -0.0001931400000000, 0.0007927100000000 ] - [ 0.0012550200000000, -0.0006191500000000, -0.0009259300000000 ] - [ -0.0006754700000000, -0.0002420300000000, 0.0010760600000000 ] - [ -0.0011733800000000, -0.0021098900000000, 0.0041312200000000 ] - [ -0.0012239600000000, -0.0027673900000000, 0.0032589400000000 ] - [ -0.0016468400000000, 0.0000429100000000, -0.0015644600000000 ] - [ -0.0017901200000000, 0.0001336600000000, -0.0006991300000000 ] - [ -0.0017011800000000, 0.0033166500000000, 0.0034474300000000 ] - [ -0.0012426200000000, 0.0026613100000000, 0.0033459400000000 ] - [ 0.0012482300000000, 0.0026544200000000, -0.0033234000000000 ] - [ 0.0012035000000000, 0.0026554300000000, -0.0033133000000000 ] - [ -0.0016122600000000, 0.0003018300000000, -0.0005747200000000 ] - [ -0.0017699600000000, -0.0002193600000000, -0.0007625400000000 ] - [ 0.0021007200000000, 0.0008128900000000, 0.0008519500000000 ] - [ 0.0018566600000000, -0.0001169600000000, 0.0007983600000000 ] - [ 0.0008474600000000, 0.0002359300000000, -0.0011255700000000 ] - [ 0.0007961400000000, 0.0002348300000000, -0.0011033800000000 ] - [ 0.0007634700000000, -0.0003971700000000, -0.0011052400000000 ] - [ 0.0007628600000000, -0.0003199800000000, -0.0010737200000000 ] - [ 0.0022552500000000, -0.0009970400000000, 0.0001682000000000 ] - [ 0.0011667700000000, -0.0028943500000000, -0.0032876900000000 ] - [ -0.0007487500000000, 0.0002883000000000, 0.0011296200000000 ] - [ -0.0007850500000000, 0.0002878400000000, 0.0010674600000000 ] - [ 0.0018521300000000, -0.0001101100000000, 0.0007592000000000 ] - [ 0.0018060700000000, -0.0001733100000000, 0.0007600800000000 ] - [ -0.0006128200000000, -0.0005104500000000, 0.0011492800000000 ] - [ -0.0007306500000000, -0.0003577100000000, 0.0010396800000000 ] - [ -0.0015417000000000, -0.0026494300000000, 0.0032296100000000 ] - [ -0.0012213500000000, -0.0026962800000000, 0.0034541300000000 ] - [ -0.0018187700000000, 0.0002252800000000, -0.0007266700000000 ] - [ -0.0018185700000000, 0.0000972800000000, -0.0007647100000000 ] - [ -0.0025089400000000, 0.0070779400000000, -0.0023263000000000 ] - [ -0.0026714500000000, 0.0067275300000000, -0.0022015400000000 ] - [ 0.0027102100000000, 0.0068130800000000, 0.0022311400000000 ] - [ 0.0026915100000000, 0.0068967600000000, 0.0020550200000000 ] - [ -0.0026577100000000, -0.0070644100000000, -0.0020511800000000 ] - [ -0.0026872100000000, -0.0069108600000000, -0.0022130300000000 ] - [ 0.0000788300000000, -0.0051032300000000, 0.0001831800000000 ] - [ 0.0031224100000000, -0.0070465900000000, 0.0022957200000000 ] - [ -0.0028830100000000, 0.0068940300000000, -0.0024674300000000 ] - [ -0.0026051500000000, 0.0051908800000000, 0.0002374000000000 ] - [ 0.0027020700000000, 0.0070041300000000, 0.0022470600000000 ] - [ 0.0026664400000000, 0.0067612100000000, 0.0021603000000000 ] - [ -0.0026669400000000, -0.0065666700000000, -0.0020913000000000 ] - [ -0.0027858600000000, -0.0069646800000000, -0.0022289700000000 ] - [ -0.0010846400000000, -0.0089812400000000, 0.0043359000000000 ] - [ 0.0020585400000000, -0.0086773400000000, 0.0013986000000000 ] - [ -0.0080939300000000, -0.0049418200000000, 0.0085359400000000 ] - [ -0.0080834300000000, -0.0048298100000000, 0.0084482000000000 ] - [ -0.0062792200000000, -0.0027777900000000, 0.0036910300000000 ] - [ -0.0063531200000000, -0.0031226500000000, 0.0035968200000000 ] - [ -0.0025366600000000, 0.0005166300000000, -0.0058230600000000 ] - [ -0.0026138800000000, 0.0006193100000000, -0.0055427000000000 ] - [ 0.0026867200000000, 0.0005241700000000, 0.0055775200000000 ] - [ 0.0025745900000000, 0.0006799100000000, 0.0055633400000000 ] - [ 0.0062178800000000, -0.0026557700000000, -0.0035615300000000 ] - [ 0.0062872200000000, -0.0026389000000000, -0.0035281400000000 ] - [ 0.0026171300000000, -0.0008004300000000, 0.0054134200000000 ] - [ 0.0026997700000000, -0.0004528600000000, 0.0057427300000000 ] - [ -0.0148553900000000, -0.0139000900000000, 0.0051487700000000 ] - [ -0.0028887300000000, -0.0005956200000000, -0.0059806600000000 ] - [ 0.0042968500000000, 0.0009699700000000, -0.0088676800000000 ] - [ 0.0063880700000000, 0.0030166500000000, -0.0036192100000000 ] - [ -0.0074659800000000, 0.0043392600000000, 0.0085893900000000 ] - [ -0.0083108400000000, 0.0052061800000000, 0.0084484000000000 ] - [ 0.0080283500000000, -0.0049765800000000, -0.0084644500000000 ] - [ 0.0080373900000000, -0.0048226800000000, -0.0084655700000000 ] - [ 0.0081000600000000, 0.0048436600000000, -0.0087273400000000 ] - [ 0.0080963800000000, 0.0049388300000000, -0.0085156500000000 ] - [ -0.0063166500000000, 0.0027069100000000, 0.0035126000000000 ] - [ -0.0063079000000000, 0.0027755100000000, 0.0034885400000000 ] - [ -0.0080586600000000, -0.0049711400000000, 0.0084943600000000 ] - [ -0.0080646500000000, -0.0048164800000000, 0.0084570400000000 ] - [ -0.0063679000000000, -0.0027844600000000, 0.0036514400000000 ] - [ -0.0062532700000000, -0.0026377400000000, 0.0036087500000000 ] - [ -0.0026489000000000, 0.0006327500000000, -0.0055837300000000 ] - [ -0.0026390300000000, 0.0006082400000000, -0.0055873700000000 ] - [ 0.0026989000000000, 0.0004952200000000, 0.0055966400000000 ] - [ 0.0026662000000000, 0.0003987200000000, 0.0054124900000000 ] - [ 0.0062103000000000, -0.0026669700000000, -0.0037195500000000 ] - [ 0.0062590600000000, -0.0026470700000000, -0.0035475100000000 ] - [ 0.0025798100000000, -0.0005842900000000, 0.0055800100000000 ] - [ 0.0026378800000000, -0.0006051200000000, 0.0055771800000000 ] - [ -0.0026363300000000, -0.0004646600000000, -0.0059240800000000 ] - [ -0.0029456400000000, 0.0000834600000000, -0.0056933000000000 ] - [ 0.0071237900000000, 0.0024523100000000, -0.0032963600000000 ] - [ 0.0061839100000000, 0.0027814500000000, -0.0035752500000000 ] - [ -0.0064580500000000, 0.0052899800000000, 0.0085709000000000 ] - [ -0.0081351400000000, 0.0040510900000000, 0.0083675100000000 ] - [ 0.0108059200000000, -0.0095026300000000, 0.0053974700000000 ] - [ 0.0081017200000000, -0.0051436600000000, -0.0085357100000000 ] - [ 0.0081676100000000, 0.0046058700000000, -0.0081504600000000 ] - [ 0.0080770600000000, 0.0049783900000000, -0.0085002100000000 ] - [ -0.0061925300000000, 0.0025921600000000, 0.0033381200000000 ] - [ -0.0062520500000000, 0.0026666200000000, 0.0035797000000000 ]- atom: 9 displacement: [ -0.0035210613262065, 0.0000000000000000, 0.0093596008000926 ] forces: - [ -0.0012120600000000, 0.0026681300000000, 0.0033552300000000 ] - [ -0.0011799100000000, 0.0026320000000000, 0.0033590200000000 ] - [ 0.0011960300000000, 0.0026668600000000, -0.0032540400000000 ] - [ 0.0012152900000000, 0.0026703100000000, -0.0032969900000000 ] - [ -0.0018451500000000, -0.0001746900000000, -0.0007510000000000 ] - [ -0.0018825700000000, -0.0001733600000000, -0.0008144100000000 ] - [ -0.0020754500000000, 0.0058578900000000, 0.0023229300000000 ] - [ 0.0019947900000000, -0.0007827900000000, 0.0006054800000000 ] - [ 0.0148776500000000, 0.0204855300000000, -0.0623868600000000 ] - [ 0.0008448100000000, 0.0003238000000000, -0.0011863900000000 ] - [ 0.0007011600000000, -0.0003038400000000, -0.0010515900000000 ] - [ 0.0007399400000000, -0.0003283600000000, -0.0010337900000000 ] - [ 0.0011903000000000, -0.0026271500000000, -0.0033467300000000 ] - [ 0.0011783000000000, -0.0027164800000000, -0.0033296500000000 ] - [ -0.0007738400000000, 0.0003197500000000, 0.0011890500000000 ] - [ -0.0007626200000000, 0.0003202800000000, 0.0011323300000000 ] - [ 0.0018047000000000, -0.0001629300000000, 0.0008204000000000 ] - [ 0.0017810800000000, -0.0001865300000000, 0.0008626200000000 ] - [ -0.0064031000000000, 0.0023427300000000, 0.0042039700000000 ] - [ -0.0007421100000000, -0.0002932100000000, 0.0009384400000000 ] - [ -0.0019525100000000, -0.0028676500000000, 0.0045058300000000 ] - [ -0.0012443300000000, -0.0026663700000000, 0.0033777600000000 ] - [ -0.0018415000000000, 0.0001821700000000, -0.0002783900000000 ] - [ -0.0017698700000000, 0.0000561700000000, -0.0007779400000000 ] - [ -0.0017258100000000, 0.0030944300000000, 0.0043418900000000 ] - [ -0.0012162900000000, 0.0025737400000000, 0.0033873800000000 ] - [ 0.0012283500000000, 0.0026869800000000, -0.0032796400000000 ] - [ 0.0012436200000000, 0.0026235300000000, -0.0032035000000000 ] - [ -0.0007142800000000, 0.0004746400000000, -0.0002817700000000 ] - [ -0.0017654400000000, -0.0003482100000000, -0.0007505000000000 ] - [ 0.0015996700000000, -0.0001347900000000, 0.0007344200000000 ] - [ 0.0017951100000000, 0.0002717100000000, 0.0007607900000000 ] - [ 0.0006591100000000, 0.0003602100000000, -0.0011714500000000 ] - [ 0.0007816100000000, 0.0004026700000000, -0.0011267800000000 ] - [ 0.0007902500000000, -0.0003540300000000, -0.0009473500000000 ] - [ 0.0007604200000000, -0.0003211700000000, -0.0010325100000000 ] - [ 0.0053294900000000, -0.0066089900000000, 0.0042474900000000 ] - [ 0.0012116700000000, -0.0025894300000000, -0.0033226800000000 ] - [ -0.0007573900000000, 0.0003271300000000, 0.0011314900000000 ] - [ -0.0007350300000000, 0.0003678000000000, 0.0011393800000000 ] - [ 0.0018629300000000, -0.0001358700000000, 0.0007901200000000 ] - [ 0.0018215500000000, -0.0001626300000000, 0.0007952100000000 ] - [ -0.0005623200000000, -0.0003367700000000, 0.0009424000000000 ] - [ -0.0007006600000000, -0.0002818000000000, 0.0009765300000000 ] - [ -0.0010531300000000, -0.0026761000000000, 0.0034090600000000 ] - [ -0.0012098400000000, -0.0027054100000000, 0.0033052200000000 ] - [ -0.0018025500000000, 0.0001413700000000, -0.0007400700000000 ] - [ -0.0018049900000000, 0.0001622200000000, -0.0007630200000000 ] - [ -0.0027659000000000, 0.0069600400000000, -0.0024993100000000 ] - [ -0.0027382400000000, 0.0069464200000000, -0.0023159800000000 ] - [ 0.0026724000000000, 0.0068902200000000, 0.0022870000000000 ] - [ 0.0026945500000000, 0.0069085300000000, 0.0022919100000000 ] - [ -0.0028994800000000, -0.0067758600000000, -0.0020452800000000 ] - [ -0.0027244700000000, -0.0068681100000000, -0.0020824700000000 ] - [ 0.0005763900000000, -0.0070828700000000, 0.0008528400000000 ] - [ 0.0025254500000000, -0.0069893900000000, 0.0020194400000000 ] - [ -0.0025786900000000, 0.0069065700000000, -0.0024797000000000 ] - [ -0.0029614500000000, 0.0024037400000000, -0.0028648100000000 ] - [ 0.0026028000000000, 0.0069435200000000, 0.0022724200000000 ] - [ 0.0026964100000000, 0.0068630200000000, 0.0022114000000000 ] - [ -0.0024354000000000, -0.0068115200000000, -0.0020658400000000 ] - [ -0.0026113200000000, -0.0068240500000000, -0.0020737100000000 ] - [ 0.0033873400000000, -0.0064098000000000, 0.0010250100000000 ] - [ 0.0031543200000000, -0.0058642900000000, 0.0020542800000000 ] - [ -0.0080834700000000, -0.0048762000000000, 0.0084012500000000 ] - [ -0.0080890600000000, -0.0048966400000000, 0.0084177400000000 ] - [ -0.0063147000000000, -0.0025900900000000, 0.0038169000000000 ] - [ -0.0060026600000000, -0.0023129500000000, 0.0033847300000000 ] - [ -0.0025799100000000, 0.0005602600000000, -0.0056628000000000 ] - [ -0.0026419600000000, 0.0006286200000000, -0.0056429500000000 ] - [ 0.0025432300000000, 0.0006875700000000, 0.0059517700000000 ] - [ 0.0027460100000000, 0.0006348800000000, 0.0056743400000000 ] - [ 0.0063051700000000, -0.0026654900000000, -0.0036510300000000 ] - [ 0.0063141900000000, -0.0026786400000000, -0.0036600100000000 ] - [ 0.0026658500000000, -0.0005415600000000, 0.0054081900000000 ] - [ 0.0025726700000000, -0.0006944900000000, 0.0054678800000000 ] - [ -0.0194199900000000, -0.0159399900000000, 0.0047081100000000 ] - [ -0.0024789100000000, -0.0006918800000000, -0.0053019100000000 ] - [ 0.0102300300000000, 0.0088419100000000, -0.0002401700000000 ] - [ 0.0061511900000000, 0.0026210200000000, -0.0032988400000000 ] - [ -0.0086937500000000, 0.0051021600000000, 0.0086219500000000 ] - [ -0.0080148200000000, 0.0050935600000000, 0.0086156000000000 ] - [ 0.0081011600000000, -0.0049144600000000, -0.0084343100000000 ] - [ 0.0080612200000000, -0.0048896100000000, -0.0084283500000000 ] - [ 0.0080579300000000, 0.0047931400000000, -0.0083863600000000 ] - [ 0.0080871500000000, 0.0048280700000000, -0.0084995400000000 ] - [ -0.0060849700000000, 0.0025106900000000, 0.0032916800000000 ] - [ -0.0062787300000000, 0.0027007800000000, 0.0034469900000000 ] - [ -0.0080805900000000, -0.0049363400000000, 0.0084180100000000 ] - [ -0.0080861900000000, -0.0048917000000000, 0.0084176400000000 ] - [ -0.0062726400000000, -0.0027813600000000, 0.0036954900000000 ] - [ -0.0063255300000000, -0.0026047200000000, 0.0036065400000000 ] - [ -0.0026602300000000, 0.0006073800000000, -0.0056447100000000 ] - [ -0.0026881100000000, 0.0006109200000000, -0.0056715000000000 ] - [ 0.0025933400000000, 0.0006425600000000, 0.0057346200000000 ] - [ 0.0022029500000000, 0.0012919700000000, 0.0054694000000000 ] - [ 0.0062257100000000, -0.0026303500000000, -0.0039439400000000 ] - [ 0.0062728600000000, -0.0026332700000000, -0.0036354000000000 ] - [ 0.0026674400000000, -0.0006193300000000, 0.0055646800000000 ] - [ 0.0026319200000000, -0.0005978400000000, 0.0055578400000000 ] - [ -0.0028667900000000, -0.0004893700000000, -0.0054646800000000 ] - [ -0.0024813700000000, -0.0010203900000000, -0.0054382000000000 ] - [ 0.0065068900000000, 0.0026738700000000, -0.0035342600000000 ] - [ 0.0063223000000000, 0.0026012500000000, -0.0035187500000000 ] - [ -0.0071184800000000, 0.0038922500000000, 0.0068263500000000 ] - [ -0.0079950800000000, 0.0044247700000000, 0.0084240000000000 ] - [ 0.0130681200000000, -0.0164230800000000, 0.0284633400000000 ] - [ 0.0080632100000000, -0.0048254000000000, -0.0083367000000000 ] - [ 0.0080001500000000, 0.0049515700000000, -0.0086779000000000 ] - [ 0.0080525200000000, 0.0048817800000000, -0.0085026800000000 ] - [ -0.0063671600000000, 0.0026667200000000, 0.0035699600000000 ] - [ -0.0062878900000000, 0.0026278500000000, 0.0035254400000000 ]- atom: 9 displacement: [ 0.0035210613262065, 0.0000000000000000, -0.0093596008000926 ] forces: - [ -0.0012366600000000, 0.0026841500000000, 0.0033098700000000 ] - [ -0.0012702800000000, 0.0027233100000000, 0.0033072000000000 ] - [ 0.0012523000000000, 0.0026840400000000, -0.0034138600000000 ] - [ 0.0012323900000000, 0.0026817900000000, -0.0033680600000000 ] - [ -0.0017641000000000, -0.0001271800000000, -0.0007848600000000 ] - [ -0.0017279000000000, -0.0001250900000000, -0.0007211300000000 ] - [ 0.0057681300000000, -0.0057317800000000, -0.0008229700000000 ] - [ 0.0016177400000000, 0.0010825100000000, 0.0009331000000000 ] - [ -0.0136446200000000, -0.0196382100000000, 0.0590043200000000 ] - [ 0.0006607000000000, 0.0003277200000000, -0.0009693200000000 ] - [ 0.0008055400000000, -0.0003470100000000, -0.0011054300000000 ] - [ 0.0007665800000000, -0.0003212300000000, -0.0011247500000000 ] - [ 0.0012593800000000, -0.0027265100000000, -0.0033207200000000 ] - [ 0.0012689600000000, -0.0026349700000000, -0.0033360200000000 ] - [ -0.0007347000000000, 0.0003327200000000, 0.0009720500000000 ] - [ -0.0007458500000000, 0.0003326500000000, 0.0010295800000000 ] - [ 0.0018055900000000, -0.0001367300000000, 0.0007112800000000 ] - [ 0.0018293200000000, -0.0001123000000000, 0.0006714800000000 ] - [ 0.0046275800000000, -0.0028794100000000, -0.0018582400000000 ] - [ -0.0007652400000000, -0.0003604600000000, 0.0012251500000000 ] - [ -0.0004867000000000, -0.0024777200000000, 0.0021445900000000 ] - [ -0.0012061000000000, -0.0026871500000000, 0.0032854900000000 ] - [ -0.0017678200000000, 0.0001159500000000, -0.0012597100000000 ] - [ -0.0018415000000000, 0.0002421500000000, -0.0007611400000000 ] - [ -0.0007190300000000, 0.0022477400000000, 0.0023278200000000 ] - [ -0.0012331300000000, 0.0027809700000000, 0.0032765500000000 ] - [ 0.0012201900000000, 0.0026637400000000, -0.0033882300000000 ] - [ 0.0012037600000000, 0.0027277400000000, -0.0034634000000000 ] - [ -0.0028969600000000, -0.0007752600000000, -0.0012513000000000 ] - [ -0.0018481000000000, 0.0000502100000000, -0.0007842100000000 ] - [ 0.0020086000000000, 0.0004334900000000, 0.0008035100000000 ] - [ 0.0018144500000000, 0.0000296500000000, 0.0007774700000000 ] - [ 0.0008473200000000, 0.0002906600000000, -0.0009828600000000 ] - [ 0.0007250200000000, 0.0002478000000000, -0.0010315200000000 ] - [ 0.0007159500000000, -0.0002970300000000, -0.0012116000000000 ] - [ 0.0007455300000000, -0.0003288400000000, -0.0011259100000000 ] - [ -0.0030288200000000, 0.0013536500000000, -0.0111465500000000 ] - [ 0.0012364700000000, -0.0027636300000000, -0.0033427700000000 ] - [ -0.0007515600000000, 0.0003255100000000, 0.0010295500000000 ] - [ -0.0007738500000000, 0.0002851200000000, 0.0010216300000000 ] - [ 0.0017473600000000, -0.0001638100000000, 0.0007450000000000 ] - [ 0.0017886100000000, -0.0001361600000000, 0.0007387100000000 ] - [ -0.0009464300000000, -0.0003104800000000, 0.0012219500000000 ] - [ -0.0008071700000000, -0.0003704600000000, 0.0011850700000000 ] - [ -0.0013979400000000, -0.0026761200000000, 0.0032564900000000 ] - [ -0.0012389900000000, -0.0026479500000000, 0.0033579600000000 ] - [ -0.0018093600000000, 0.0001565400000000, -0.0007980000000000 ] - [ -0.0018068500000000, 0.0001352000000000, -0.0007745400000000 ] - [ -0.0025986600000000, 0.0067532300000000, -0.0018406200000000 ] - [ -0.0026288100000000, 0.0067665800000000, -0.0020373900000000 ] - [ 0.0027005700000000, 0.0068188900000000, 0.0020719400000000 ] - [ 0.0026759600000000, 0.0067992700000000, 0.0020623000000000 ] - [ -0.0024701600000000, -0.0069320100000000, -0.0023103200000000 ] - [ -0.0026471900000000, -0.0068439800000000, -0.0022682500000000 ] - [ 0.0047867900000000, -0.0066029200000000, 0.0035017800000000 ] - [ 0.0028383300000000, -0.0067247400000000, 0.0023230900000000 ] - [ -0.0027941800000000, 0.0068113000000000, -0.0018604800000000 ] - [ -0.0023904500000000, 0.0113098400000000, -0.0014505000000000 ] - [ 0.0027633000000000, 0.0067633000000000, 0.0020802200000000 ] - [ 0.0026676200000000, 0.0068508900000000, 0.0021376800000000 ] - [ -0.0029350600000000, -0.0068986300000000, -0.0022912200000000 ] - [ -0.0027585500000000, -0.0068869700000000, -0.0022712000000000 ] - [ 0.0019536500000000, -0.0073232100000000, 0.0033146600000000 ] - [ 0.0022066600000000, -0.0078461900000000, 0.0023021100000000 ] - [ -0.0080641700000000, -0.0048994600000000, 0.0085334800000000 ] - [ -0.0080584600000000, -0.0048818300000000, 0.0085171800000000 ] - [ -0.0062246800000000, -0.0026800100000000, 0.0033197600000000 ] - [ -0.0065467800000000, -0.0029782600000000, 0.0037466000000000 ] - [ -0.0026867400000000, 0.0006712400000000, -0.0055051400000000 ] - [ -0.0026125000000000, 0.0006037800000000, -0.0055270300000000 ] - [ 0.0026927400000000, 0.0005518300000000, 0.0052166700000000 ] - [ 0.0025076400000000, 0.0005968900000000, 0.0054942000000000 ] - [ 0.0062329700000000, -0.0026197900000000, -0.0034759900000000 ] - [ 0.0062272100000000, -0.0026078300000000, -0.0034717300000000 ] - [ 0.0025796400000000, -0.0006904000000000, 0.0057534400000000 ] - [ 0.0026864200000000, -0.0005354900000000, 0.0057068300000000 ] - [ 0.0146650500000000, 0.0152656300000000, -0.0160568600000000 ] - [ -0.0027883500000000, -0.0005367000000000, -0.0058727400000000 ] - [ 0.0022055600000000, -0.0036888100000000, -0.0069015400000000 ] - [ 0.0063945400000000, 0.0026663200000000, -0.0038374200000000 ] - [ -0.0074490700000000, 0.0046488100000000, 0.0083104000000000 ] - [ -0.0081333100000000, 0.0046785500000000, 0.0083198800000000 ] - [ 0.0080441100000000, -0.0048722000000000, -0.0085016800000000 ] - [ 0.0080857700000000, -0.0048907400000000, -0.0085071100000000 ] - [ 0.0080889300000000, 0.0049800300000000, -0.0085507000000000 ] - [ 0.0080590700000000, 0.0049505200000000, -0.0084348600000000 ] - [ -0.0064542000000000, 0.0027728400000000, 0.0038331800000000 ] - [ -0.0062672400000000, 0.0025876400000000, 0.0036878900000000 ] - [ -0.0080677800000000, -0.0048333000000000, 0.0085169300000000 ] - [ -0.0080617500000000, -0.0048887600000000, 0.0085168200000000 ] - [ -0.0062618400000000, -0.0025023100000000, 0.0034264900000000 ] - [ -0.0062135700000000, -0.0026808400000000, 0.0035216800000000 ] - [ -0.0025964800000000, 0.0006250900000000, -0.0055257900000000 ] - [ -0.0025720800000000, 0.0006198500000000, -0.0055010700000000 ] - [ 0.0026582000000000, 0.0005936300000000, 0.0054332100000000 ] - [ 0.0030597500000000, -0.0000649600000000, 0.0057033200000000 ] - [ 0.0063225000000000, -0.0026577800000000, -0.0031925300000000 ] - [ 0.0062654900000000, -0.0026518100000000, -0.0034937900000000 ] - [ 0.0025875200000000, -0.0006128800000000, 0.0056071900000000 ] - [ 0.0026314100000000, -0.0006323600000000, 0.0056172100000000 ] - [ -0.0023864500000000, -0.0007443500000000, -0.0057028800000000 ] - [ -0.0027813700000000, -0.0002107000000000, -0.0057348900000000 ] - [ 0.0060468600000000, 0.0026155600000000, -0.0036060000000000 ] - [ 0.0062246700000000, 0.0026871800000000, -0.0036170500000000 ] - [ -0.0090118300000000, 0.0058612300000000, 0.0101139700000000 ] - [ -0.0081518400000000, 0.0053644600000000, 0.0085139000000000 ] - [ 0.0033599600000000, 0.0060107800000000, -0.0439249800000000 ] - [ 0.0080829900000000, -0.0049637300000000, -0.0086031400000000 ] - [ 0.0081468700000000, 0.0048288400000000, -0.0082530000000000 ] - [ 0.0080935500000000, 0.0048933700000000, -0.0084317000000000 ] - [ -0.0061703900000000, 0.0026180800000000, 0.0035597800000000 ] - [ -0.0062561400000000, 0.0026590000000000, 0.0036070800000000 ]- atom: 49 displacement: [ 0.0099999954645696, 0.0000000000000000, -0.0000095241056341 ] forces: - [ -0.0013531600000000, 0.0029537800000000, 0.0034007500000000 ] - [ -0.0018947200000000, 0.0070127100000000, 0.0028394700000000 ] - [ 0.0004847500000000, 0.0042120800000000, 0.0006593100000000 ] - [ 0.0011741000000000, 0.0026770700000000, -0.0034051100000000 ] - [ -0.0022953400000000, -0.0000828400000000, -0.0009310200000000 ] - [ -0.0015968800000000, -0.0056502900000000, -0.0008075100000000 ] - [ 0.0020164200000000, 0.0002843900000000, 0.0008518900000000 ] - [ 0.0018444200000000, 0.0000439800000000, 0.0007843000000000 ] - [ 0.0010285100000000, 0.0001513800000000, -0.0010647800000000 ] - [ 0.0007987600000000, 0.0003114200000000, -0.0011224900000000 ] - [ 0.0008827500000000, -0.0003125300000000, -0.0007588400000000 ] - [ 0.0008006100000000, -0.0004287800000000, -0.0009832200000000 ] - [ 0.0009775100000000, -0.0023763900000000, -0.0032065900000000 ] - [ 0.0012498900000000, -0.0028301300000000, -0.0033317000000000 ] - [ -0.0005233900000000, 0.0003484700000000, 0.0010769300000000 ] - [ -0.0007233900000000, 0.0003106200000000, 0.0011070200000000 ] - [ 0.0018938700000000, -0.0001170000000000, 0.0009664600000000 ] - [ 0.0018957700000000, -0.0002539200000000, 0.0009183400000000 ] - [ 0.0031031500000000, 0.0022672900000000, 0.0002788000000000 ] - [ -0.0007506500000000, -0.0007584600000000, 0.0009121700000000 ] - [ -0.0013159200000000, -0.0026153300000000, 0.0033164400000000 ] - [ -0.0012123400000000, -0.0026748500000000, 0.0033427400000000 ] - [ -0.0017345800000000, 0.0001876700000000, -0.0008639200000000 ] - [ -0.0017877700000000, 0.0001384600000000, -0.0007950100000000 ] - [ 0.0005394600000000, 0.0032762400000000, 0.0039950600000000 ] - [ -0.0013371300000000, 0.0023920000000000, 0.0033736400000000 ] - [ 0.0012491600000000, 0.0026531600000000, -0.0033665500000000 ] - [ 0.0013438200000000, 0.0027234300000000, -0.0034362600000000 ] - [ 0.0017749400000000, -0.0009383500000000, -0.0010325600000000 ] - [ -0.0019337000000000, 0.0001960700000000, -0.0007268200000000 ] - [ 0.0013324000000000, 0.0000722500000000, 0.0016418700000000 ] - [ 0.0017662700000000, 0.0001667600000000, 0.0007157000000000 ] - [ 0.0004692300000000, 0.0002485700000000, -0.0014752300000000 ] - [ 0.0002488500000000, 0.0005247400000000, -0.0011605400000000 ] - [ 0.0008556100000000, -0.0003007500000000, -0.0012771100000000 ] - [ 0.0007954600000000, -0.0003336900000000, -0.0011118300000000 ] - [ 0.0013479400000000, -0.0028261400000000, -0.0035147300000000 ] - [ 0.0012232700000000, -0.0026534700000000, -0.0033651300000000 ] - [ -0.0007819300000000, 0.0003359000000000, 0.0010802400000000 ] - [ -0.0007940600000000, 0.0003556000000000, 0.0010549600000000 ] - [ 0.0015773600000000, -0.0005633900000000, -0.0013678400000000 ] - [ 0.0017592500000000, 0.0001324200000000, 0.0009028900000000 ] - [ 0.0011516900000000, 0.0033991300000000, 0.0025641500000000 ] - [ -0.0016294300000000, 0.0002931300000000, 0.0012528500000000 ] - [ -0.0012075900000000, -0.0027131400000000, 0.0032614100000000 ] - [ -0.0012535900000000, -0.0026807100000000, 0.0032851700000000 ] - [ -0.0018393100000000, 0.0001111700000000, -0.0006447500000000 ] - [ -0.0018067200000000, 0.0001359000000000, -0.0007639600000000 ] - [ -0.0993303900000000, 0.0071072700000000, -0.0038611000000000 ] - [ -0.0011744000000000, 0.0071726400000000, -0.0025762000000000 ] - [ 0.0019644900000000, 0.0068088500000000, 0.0025870300000000 ] - [ 0.0019669400000000, 0.0066422700000000, 0.0021406300000000 ] - [ -0.0027082700000000, -0.0068199400000000, -0.0021512100000000 ] - [ -0.0026443900000000, -0.0069485100000000, -0.0021157500000000 ] - [ 0.0018797000000000, -0.0069868500000000, 0.0033037400000000 ] - [ 0.0027759200000000, -0.0064606500000000, 0.0024300700000000 ] - [ -0.0012745400000000, 0.0074888700000000, -0.0025683400000000 ] - [ -0.0012777400000000, 0.0065919600000000, -0.0024158500000000 ] - [ 0.0032422100000000, 0.0067896200000000, 0.0020060000000000 ] - [ 0.0027916700000000, 0.0069416500000000, 0.0022230300000000 ] - [ -0.0027673000000000, -0.0069220600000000, -0.0023154200000000 ] - [ -0.0026902300000000, -0.0068082600000000, -0.0022811100000000 ] - [ 0.0030113500000000, -0.0075739700000000, 0.0004158800000000 ] - [ 0.0026659900000000, -0.0060672200000000, 0.0024412900000000 ] - [ -0.0075277900000000, -0.0051087800000000, 0.0085234600000000 ] - [ -0.0078780400000000, -0.0050330600000000, 0.0083722800000000 ] - [ -0.0078576000000000, -0.0032672500000000, 0.0035882100000000 ] - [ -0.0074614500000000, -0.0013180900000000, 0.0038460700000000 ] - [ -0.0031445100000000, 0.0006079100000000, -0.0057444900000000 ] - [ -0.0027448900000000, 0.0006138700000000, -0.0057026500000000 ] - [ 0.0551756300000000, -0.0113465000000000, 0.0356871100000000 ] - [ 0.0030402700000000, 0.0016580900000000, 0.0056594000000000 ] - [ 0.0066190400000000, -0.0028226000000000, -0.0043615400000000 ] - [ 0.0065153400000000, -0.0023968400000000, -0.0041264300000000 ] - [ 0.0026523900000000, -0.0006791000000000, 0.0056088100000000 ] - [ 0.0026475700000000, -0.0006253200000000, 0.0055919000000000 ] - [ -0.0021805900000000, -0.0006678300000000, -0.0059195600000000 ] - [ -0.0026404500000000, -0.0007564200000000, -0.0055514200000000 ] - [ 0.0060173200000000, 0.0025329700000000, -0.0028628400000000 ] - [ 0.0060465300000000, 0.0024450700000000, -0.0034061100000000 ] - [ -0.0069898200000000, 0.0051022000000000, 0.0085477000000000 ] - [ -0.0079024600000000, 0.0045637400000000, 0.0084718500000000 ] - [ 0.0164356400000000, -0.0033725700000000, -0.0066624200000000 ] - [ 0.0071800400000000, -0.0050832700000000, -0.0080958000000000 ] - [ 0.0080419900000000, 0.0049317600000000, -0.0085091000000000 ] - [ 0.0080781100000000, 0.0048670600000000, -0.0085209100000000 ] - [ -0.0063489300000000, 0.0026164000000000, 0.0035162600000000 ] - [ -0.0062956400000000, 0.0026770600000000, 0.0035391000000000 ] - [ -0.0080854500000000, -0.0047364600000000, 0.0083477700000000 ] - [ -0.0080817900000000, -0.0049838900000000, 0.0084525200000000 ] - [ 0.0213369900000000, 0.0020722300000000, -0.0274933300000000 ] - [ -0.0063083200000000, -0.0037510400000000, 0.0034161300000000 ] - [ -0.0023628800000000, 0.0006478900000000, -0.0051350100000000 ] - [ -0.0024476900000000, -0.0002665100000000, -0.0047523600000000 ] - [ 0.0019138400000000, 0.0007234500000000, 0.0053437200000000 ] - [ 0.0013560200000000, 0.0004827700000000, 0.0051363300000000 ] - [ 0.0061979600000000, -0.0026947500000000, -0.0032070900000000 ] - [ 0.0062530700000000, -0.0026449700000000, -0.0035541900000000 ] - [ 0.0026864100000000, -0.0007039800000000, 0.0055448000000000 ] - [ 0.0026188800000000, -0.0005609900000000, 0.0055683800000000 ] - [ -0.0019276800000000, -0.0015855200000000, -0.0061155300000000 ] - [ -0.0024121900000000, -0.0004806200000000, -0.0055708100000000 ] - [ 0.0064328500000000, 0.0028548400000000, -0.0048066100000000 ] - [ 0.0063156200000000, 0.0025989300000000, -0.0035339000000000 ] - [ -0.0080517600000000, 0.0044813000000000, 0.0079958300000000 ] - [ -0.0079501300000000, 0.0051132100000000, 0.0087341800000000 ] - [ 0.0072815700000000, -0.0044479000000000, -0.0082575700000000 ] - [ 0.0078902000000000, -0.0050527400000000, -0.0085385200000000 ] - [ 0.0081501900000000, 0.0049029300000000, -0.0083616400000000 ] - [ 0.0080765200000000, 0.0048749200000000, -0.0084259000000000 ] - [ -0.0062929300000000, 0.0026311100000000, 0.0036920500000000 ] - [ -0.0063116300000000, 0.0026260100000000, 0.0037001000000000 ]- atom: 49 displacement: [ -0.0099999954645696, 0.0000000000000000, 0.0000095241056341 ] forces: - [ -0.0010743100000000, 0.0023797400000000, 0.0032474100000000 ] - [ -0.0005614400000000, -0.0016612900000000, 0.0038201900000000 ] - [ 0.0019626000000000, 0.0011374500000000, -0.0073217600000000 ] - [ 0.0012710000000000, 0.0026734400000000, -0.0032659700000000 ] - [ -0.0013305400000000, -0.0002178100000000, -0.0006050100000000 ] - [ -0.0020104100000000, 0.0053270300000000, -0.0007168100000000 ] - [ 0.0015960200000000, 0.0000130000000000, 0.0006751400000000 ] - [ 0.0017689100000000, 0.0002536700000000, 0.0007441500000000 ] - [ 0.0004798000000000, 0.0005001700000000, -0.0011035100000000 ] - [ 0.0007075100000000, 0.0003392700000000, -0.0010435000000000 ] - [ 0.0006267100000000, -0.0003371800000000, -0.0014011800000000 ] - [ 0.0007061400000000, -0.0002237900000000, -0.0011783300000000 ] - [ 0.0014732900000000, -0.0029812500000000, -0.0034614000000000 ] - [ 0.0011991800000000, -0.0025231600000000, -0.0033336400000000 ] - [ -0.0009830800000000, 0.0003052400000000, 0.0010871400000000 ] - [ -0.0007845400000000, 0.0003404000000000, 0.0010558700000000 ] - [ 0.0017179900000000, -0.0001836000000000, 0.0005659300000000 ] - [ 0.0017158400000000, -0.0000441900000000, 0.0006113400000000 ] - [ -0.0045866800000000, -0.0029072800000000, 0.0018862000000000 ] - [ -0.0007586100000000, 0.0001023300000000, 0.0012468300000000 ] - [ -0.0011337500000000, -0.0027361700000000, 0.0033524300000000 ] - [ -0.0012379200000000, -0.0026762400000000, 0.0033244800000000 ] - [ -0.0018788900000000, 0.0001116400000000, -0.0006675800000000 ] - [ -0.0018268200000000, 0.0001605700000000, -0.0007354400000000 ] - [ -0.0030074700000000, 0.0020752500000000, 0.0026648000000000 ] - [ -0.0011114700000000, 0.0029597100000000, 0.0032932500000000 ] - [ 0.0011993300000000, 0.0026980500000000, -0.0033003600000000 ] - [ 0.0011030900000000, 0.0026305400000000, -0.0032286300000000 ] - [ -0.0054123300000000, 0.0006356300000000, -0.0004684100000000 ] - [ -0.0016757700000000, -0.0004983700000000, -0.0008053200000000 ] - [ 0.0022752000000000, 0.0002285500000000, -0.0001093500000000 ] - [ 0.0018440000000000, 0.0001320700000000, 0.0008129900000000 ] - [ 0.0010417200000000, 0.0003921800000000, -0.0006533200000000 ] - [ 0.0012631900000000, 0.0001256900000000, -0.0010076200000000 ] - [ 0.0006509200000000, -0.0003493900000000, -0.0008865400000000 ] - [ 0.0007117300000000, -0.0003193500000000, -0.0010501200000000 ] - [ 0.0011037400000000, -0.0025252300000000, -0.0031545600000000 ] - [ 0.0012248000000000, -0.0026989500000000, -0.0033038300000000 ] - [ -0.0007259700000000, 0.0003170400000000, 0.0010819500000000 ] - [ -0.0007134300000000, 0.0002955200000000, 0.0011086600000000 ] - [ 0.0020326800000000, 0.0002674500000000, 0.0028931800000000 ] - [ 0.0018528300000000, -0.0004318500000000, 0.0006265500000000 ] - [ -0.0026669000000000, -0.0040784600000000, -0.0004023900000000 ] - [ 0.0001427600000000, -0.0009589400000000, 0.0009106500000000 ] - [ -0.0012413700000000, -0.0026396000000000, 0.0034070100000000 ] - [ -0.0011957400000000, -0.0026705700000000, 0.0033816900000000 ] - [ -0.0017744700000000, 0.0001907000000000, -0.0008862200000000 ] - [ -0.0018063800000000, 0.0001626700000000, -0.0007664100000000 ] - [ 0.0925209700000000, 0.0078248900000000, -0.0028460700000000 ] - [ -0.0041873800000000, 0.0065210200000000, -0.0017595200000000 ] - [ 0.0033917500000000, 0.0069025100000000, 0.0017579800000000 ] - [ 0.0033933800000000, 0.0070722000000000, 0.0021960400000000 ] - [ -0.0026493700000000, -0.0068979100000000, -0.0021863100000000 ] - [ -0.0027174700000000, -0.0067661700000000, -0.0022245200000000 ] - [ 0.0035012900000000, -0.0067131800000000, 0.0010550500000000 ] - [ 0.0025815900000000, -0.0072638300000000, 0.0019062600000000 ] - [ -0.0040836900000000, 0.0062282900000000, -0.0017755800000000 ] - [ -0.0040857200000000, 0.0071217400000000, -0.0019356900000000 ] - [ 0.0021163000000000, 0.0069228700000000, 0.0023268100000000 ] - [ 0.0025680900000000, 0.0067733200000000, 0.0021109900000000 ] - [ -0.0025952000000000, -0.0067918500000000, -0.0020340400000000 ] - [ -0.0026740400000000, -0.0069105700000000, -0.0020623600000000 ] - [ 0.0023367000000000, -0.0061439100000000, 0.0039140800000000 ] - [ 0.0026902800000000, -0.0076392700000000, 0.0019050400000000 ] - [ -0.0086232300000000, -0.0046692100000000, 0.0083962700000000 ] - [ -0.0082691800000000, -0.0047420100000000, 0.0085574300000000 ] - [ -0.0046935200000000, -0.0020198500000000, 0.0035440800000000 ] - [ -0.0050776400000000, -0.0039635200000000, 0.0032936900000000 ] - [ -0.0021144500000000, 0.0006218500000000, -0.0054275800000000 ] - [ -0.0025145500000000, 0.0006165700000000, -0.0054742200000000 ] - [ -0.0477112800000000, 0.0117981000000000, -0.0231497200000000 ] - [ 0.0022220800000000, -0.0004101800000000, 0.0055137500000000 ] - [ 0.0059317700000000, -0.0024655300000000, -0.0027781300000000 ] - [ 0.0060239100000000, -0.0028852200000000, -0.0030134400000000 ] - [ 0.0026041300000000, -0.0005506500000000, 0.0055649800000000 ] - [ 0.0026102800000000, -0.0006046100000000, 0.0055826000000000 ] - [ -0.0031090400000000, -0.0005556600000000, -0.0052663300000000 ] - [ -0.0026180300000000, -0.0004713100000000, -0.0056240100000000 ] - [ 0.0065233600000000, 0.0027530300000000, -0.0042680400000000 ] - [ 0.0064955400000000, 0.0028391900000000, -0.0037322700000000 ] - [ -0.0091771100000000, 0.0046670600000000, 0.0083703800000000 ] - [ -0.0082502300000000, 0.0052218200000000, 0.0084569800000000 ] - [ -0.0003097400000000, -0.0064435800000000, -0.0102557600000000 ] - [ 0.0089668000000000, -0.0046512100000000, -0.0088298200000000 ] - [ 0.0081049900000000, 0.0048502400000000, -0.0084200900000000 ] - [ 0.0080686300000000, 0.0049118000000000, -0.0084119500000000 ] - [ -0.0061938200000000, 0.0026687300000000, 0.0036180400000000 ] - [ -0.0062406800000000, 0.0026055300000000, 0.0035925700000000 ] - [ -0.0080628400000000, -0.0050413400000000, 0.0085817500000000 ] - [ -0.0080669400000000, -0.0047921000000000, 0.0084759500000000 ] - [ -0.0345139800000000, -0.0077274500000000, 0.0357034700000000 ] - [ -0.0062392100000000, -0.0015065000000000, 0.0037200600000000 ] - [ -0.0028974500000000, 0.0005859900000000, -0.0060423100000000 ] - [ -0.0028048800000000, 0.0014999000000000, -0.0064177000000000 ] - [ 0.0033457800000000, 0.0005082300000000, 0.0058283600000000 ] - [ 0.0039008600000000, 0.0007462700000000, 0.0060343900000000 ] - [ 0.0063329400000000, -0.0025864800000000, -0.0039198800000000 ] - [ 0.0062857900000000, -0.0026392700000000, -0.0035834700000000 ] - [ 0.0025666500000000, -0.0005247000000000, 0.0056280200000000 ] - [ 0.0026312400000000, -0.0006720300000000, 0.0056036400000000 ] - [ -0.0033218800000000, 0.0003404900000000, -0.0050772900000000 ] - [ -0.0028429900000000, -0.0007476900000000, -0.0056119000000000 ] - [ 0.0061047900000000, 0.0024223000000000, -0.0023103800000000 ] - [ 0.0062235000000000, 0.0026876500000000, -0.0036032700000000 ] - [ -0.0080870000000000, 0.0052968800000000, 0.0089291100000000 ] - [ -0.0081976700000000, 0.0046682200000000, 0.0081999500000000 ] - [ 0.0088688100000000, -0.0053318500000000, -0.0086814500000000 ] - [ 0.0082557900000000, -0.0047274000000000, -0.0083922200000000 ] - [ 0.0079968100000000, 0.0048726100000000, -0.0085696700000000 ] - [ 0.0080702100000000, 0.0049030900000000, -0.0085057600000000 ] - [ -0.0062474500000000, 0.0026533800000000, 0.0034485500000000 ] - [ -0.0062300800000000, 0.0026579500000000, 0.0034338700000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0034366200000000, 0.0060108500000000, 0.0067631000000000 ] - [ -0.0004683300000000, 0.0036746600000000, 0.0025682700000000 ] - [ 0.0017639300000000, 0.0020226900000000, -0.0045303700000000 ] - [ 0.0012848400000000, 0.0027988400000000, -0.0030804800000000 ] - [ 0.0025036400000000, 0.0036202900000000, 0.0015045000000000 ] - [ -0.0025797700000000, 0.0009150500000000, -0.0011589000000000 ] - [ 0.0018505900000000, 0.0003369800000000, 0.0008857100000000 ] - [ 0.0017065400000000, -0.0000996800000000, 0.0006989800000000 ] - [ 0.0007579000000000, 0.0001009500000000, -0.0009658300000000 ] - [ 0.0006852700000000, 0.0004548600000000, -0.0010080400000000 ] - [ 0.0007394100000000, -0.0006200900000000, -0.0011293200000000 ] - [ 0.0007746600000000, -0.0002174000000000, -0.0011069700000000 ] - [ 0.0012558800000000, -0.0025266200000000, -0.0032199100000000 ] - [ 0.0009301400000000, -0.0026376000000000, -0.0038878000000000 ] - [ -0.0007987800000000, 0.0001758200000000, 0.0009589400000000 ] - [ -0.0007462200000000, 0.0004204300000000, 0.0010776300000000 ] - [ 0.0019476700000000, -0.0001459700000000, 0.0007043000000000 ] - [ 0.0018199100000000, -0.0000346800000000, 0.0007818400000000 ] - [ 0.0001298300000000, -0.0020851100000000, 0.0011564700000000 ] - [ -0.0005316600000000, -0.0001273500000000, 0.0010231100000000 ] - [ -0.0012781800000000, -0.0027535800000000, 0.0032799100000000 ] - [ -0.0012090300000000, -0.0026083900000000, 0.0033082100000000 ] - [ -0.0018156800000000, 0.0002054800000000, -0.0007650600000000 ] - [ -0.0018014900000000, 0.0001278700000000, -0.0008113400000000 ] - [ -0.0021032300000000, 0.0019895500000000, 0.0030022600000000 ] - [ -0.0011914700000000, 0.0028076900000000, 0.0033612100000000 ] - [ 0.0010139000000000, 0.0027074900000000, -0.0032192900000000 ] - [ 0.0013104700000000, 0.0028660700000000, -0.0034306100000000 ] - [ -0.0005174400000000, -0.0011484800000000, 0.0000110900000000 ] - [ -0.0022210400000000, 0.0003795700000000, -0.0006971400000000 ] - [ 0.0019210400000000, -0.0004117700000000, 0.0012488500000000 ] - [ 0.0017276100000000, 0.0004296800000000, 0.0007263400000000 ] - [ 0.0002300900000000, 0.0020035200000000, -0.0060562800000000 ] - [ 0.0004866300000000, 0.0002883600000000, -0.0011296700000000 ] - [ 0.0006690500000000, -0.0001168000000000, -0.0012004300000000 ] - [ 0.0006601000000000, -0.0002727400000000, -0.0011034200000000 ] - [ 0.0012614700000000, -0.0029306200000000, -0.0033572600000000 ] - [ 0.0012160200000000, -0.0025586300000000, -0.0033751700000000 ] - [ -0.0007662300000000, 0.0002844500000000, 0.0010129800000000 ] - [ -0.0007455700000000, 0.0003681900000000, 0.0010438900000000 ] - [ 0.0021889800000000, -0.0008168900000000, -0.0008705400000000 ] - [ 0.0017788900000000, -0.0000057000000000, 0.0009562100000000 ] - [ 0.0007967100000000, 0.0017953200000000, 0.0021618000000000 ] - [ -0.0038596300000000, 0.0015011200000000, 0.0009695800000000 ] - [ -0.0012296300000000, -0.0025886200000000, 0.0035000500000000 ] - [ -0.0012707200000000, -0.0028356300000000, 0.0031375700000000 ] - [ -0.0017968800000000, 0.0000835000000000, -0.0010185200000000 ] - [ -0.0017977600000000, 0.0002189500000000, -0.0007725300000000 ] - [ -0.0030959100000000, -0.0789793500000000, -0.0008451900000000 ] - [ -0.0023567600000000, 0.0088598900000000, -0.0027011900000000 ] - [ 0.0028937000000000, 0.0070581200000000, 0.0017557400000000 ] - [ 0.0027258000000000, 0.0070571800000000, 0.0023165400000000 ] - [ -0.0027198300000000, -0.0067112900000000, -0.0022640800000000 ] - [ -0.0025859000000000, -0.0070016500000000, -0.0020398300000000 ] - [ 0.0025461200000000, -0.0097131500000000, 0.0026120300000000 ] - [ 0.0030896000000000, -0.0053453800000000, 0.0024616600000000 ] - [ -0.0029514000000000, 0.0072924800000000, -0.0021445000000000 ] - [ -0.0020516800000000, 0.0072944800000000, -0.0023072200000000 ] - [ 0.0027483800000000, 0.0058849800000000, 0.0023713300000000 ] - [ 0.0025990200000000, 0.0070950700000000, 0.0022010300000000 ] - [ -0.0026154800000000, -0.0071377400000000, -0.0024452500000000 ] - [ -0.0027347200000000, -0.0066707200000000, -0.0021301300000000 ] - [ 0.0019658500000000, -0.0060695900000000, 0.0025710100000000 ] - [ 0.0034711400000000, -0.0070464300000000, 0.0018936300000000 ] - [ -0.0080988500000000, -0.0049800500000000, 0.0088553100000000 ] - [ -0.0081547900000000, -0.0049488800000000, 0.0085383400000000 ] - [ -0.0051101500000000, -0.0024159200000000, 0.0036262400000000 ] - [ -0.0071822600000000, -0.0024923200000000, 0.0036158900000000 ] - [ -0.0023154000000000, 0.0008729700000000, -0.0052374300000000 ] - [ -0.0026735000000000, 0.0005633600000000, -0.0056098700000000 ] - [ -0.0078169200000000, 0.0116721300000000, -0.0011255800000000 ] - [ 0.0020703700000000, -0.0004996000000000, 0.0054028400000000 ] - [ 0.0058379900000000, -0.0024246300000000, -0.0035108000000000 ] - [ 0.0063360400000000, -0.0027698300000000, -0.0036825900000000 ] - [ 0.0027105700000000, -0.0004703800000000, 0.0057225500000000 ] - [ 0.0026056600000000, -0.0006676100000000, 0.0056144500000000 ] - [ -0.0027625800000000, -0.0002637500000000, -0.0057344000000000 ] - [ -0.0024043200000000, -0.0010020800000000, -0.0055249700000000 ] - [ 0.0065613600000000, 0.0026449000000000, -0.0037574300000000 ] - [ 0.0060275700000000, 0.0026560600000000, -0.0034943000000000 ] - [ -0.0071766100000000, 0.0059359300000000, 0.0095342100000000 ] - [ -0.0074814100000000, 0.0034823300000000, 0.0085947500000000 ] - [ 0.0106339200000000, 0.0511446400000000, 0.0084521800000000 ] - [ 0.0079693200000000, -0.0056042700000000, -0.0091278900000000 ] - [ 0.0081079800000000, 0.0050016700000000, -0.0084862300000000 ] - [ 0.0080733400000000, 0.0047675600000000, -0.0084074500000000 ] - [ -0.0062244700000000, 0.0025983800000000, 0.0036051900000000 ] - [ -0.0063096800000000, 0.0026382500000000, 0.0036686500000000 ] - [ -0.0080545900000000, -0.0045084300000000, 0.0082439300000000 ] - [ -0.0080772600000000, -0.0051372300000000, 0.0085345200000000 ] - [ -0.0013032800000000, 0.0069032400000000, -0.0092404600000000 ] - [ -0.0063103400000000, -0.0043034500000000, 0.0032083800000000 ] - [ -0.0022964000000000, 0.0002747400000000, -0.0055976500000000 ] - [ -0.0026903700000000, 0.0007500900000000, -0.0060566000000000 ] - [ 0.0029323600000000, 0.0002820400000000, 0.0057808800000000 ] - [ 0.0025959800000000, 0.0005010500000000, 0.0055622100000000 ] - [ 0.0054713600000000, -0.0023331100000000, -0.0025934000000000 ] - [ 0.0063491700000000, -0.0026768100000000, -0.0036398800000000 ] - [ 0.0026635800000000, -0.0006743000000000, 0.0056388300000000 ] - [ 0.0026345600000000, -0.0005319800000000, 0.0055726800000000 ] - [ -0.0026839200000000, -0.0011584300000000, -0.0053770500000000 ] - [ -0.0029613700000000, -0.0007808700000000, -0.0047046800000000 ] - [ 0.0067226000000000, 0.0034960000000000, -0.0033037700000000 ] - [ 0.0059159400000000, 0.0023878900000000, -0.0035709100000000 ] - [ -0.0085056000000000, 0.0053418500000000, 0.0092343800000000 ] - [ -0.0080133000000000, 0.0044188400000000, 0.0082891900000000 ] - [ 0.0085031600000000, -0.0049681400000000, -0.0086560300000000 ] - [ 0.0082098300000000, -0.0046899500000000, -0.0086378800000000 ] - [ 0.0080568300000000, 0.0049783400000000, -0.0084586800000000 ] - [ 0.0081116700000000, 0.0047636200000000, -0.0083186100000000 ] - [ -0.0064518200000000, 0.0027677800000000, 0.0037575800000000 ] - [ -0.0062157400000000, 0.0025456000000000, 0.0035478300000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009864400000000, -0.0006315300000000, -0.0000825500000000 ] - [ -0.0020005900000000, 0.0016942400000000, 0.0041155700000000 ] - [ 0.0006821000000000, 0.0033102100000000, -0.0021759500000000 ] - [ 0.0011649400000000, 0.0025569000000000, -0.0035855300000000 ] - [ -0.0060984600000000, -0.0038972000000000, -0.0030237600000000 ] - [ -0.0010115400000000, -0.0012015200000000, -0.0003675200000000 ] - [ 0.0017587500000000, -0.0000369200000000, 0.0006492800000000 ] - [ 0.0019042600000000, 0.0003976200000000, 0.0008332000000000 ] - [ 0.0007509700000000, 0.0005473700000000, -0.0011945400000000 ] - [ 0.0008216000000000, 0.0001959800000000, -0.0011544900000000 ] - [ 0.0007650800000000, -0.0000377800000000, -0.0010293400000000 ] - [ 0.0007330400000000, -0.0004295400000000, -0.0010570500000000 ] - [ 0.0011916300000000, -0.0028247700000000, -0.0034495100000000 ] - [ 0.0015153900000000, -0.0027147800000000, -0.0027852700000000 ] - [ -0.0007072900000000, 0.0004742300000000, 0.0011970700000000 ] - [ -0.0007620600000000, 0.0002315200000000, 0.0010859400000000 ] - [ 0.0016658900000000, -0.0001528600000000, 0.0008286600000000 ] - [ 0.0017893400000000, -0.0002608500000000, 0.0007506800000000 ] - [ -0.0016369700000000, 0.0014163400000000, 0.0010107700000000 ] - [ -0.0009721600000000, -0.0005195200000000, 0.0011387800000000 ] - [ -0.0011711200000000, -0.0025964100000000, 0.0033839000000000 ] - [ -0.0012406800000000, -0.0027449000000000, 0.0033581300000000 ] - [ -0.0017960200000000, 0.0000937300000000, -0.0007680000000000 ] - [ -0.0018105400000000, 0.0001713900000000, -0.0007233300000000 ] - [ -0.0003667000000000, 0.0033515700000000, 0.0036547800000000 ] - [ -0.0012550000000000, 0.0025488700000000, 0.0033053500000000 ] - [ 0.0014300300000000, 0.0026432700000000, -0.0034451700000000 ] - [ 0.0011376100000000, 0.0024898000000000, -0.0032352300000000 ] - [ -0.0030685100000000, 0.0008322200000000, -0.0015346400000000 ] - [ -0.0013931100000000, -0.0006771000000000, -0.0008385300000000 ] - [ 0.0016860600000000, 0.0007072500000000, 0.0002984100000000 ] - [ 0.0018830400000000, -0.0001279100000000, 0.0008058600000000 ] - [ 0.0012678200000000, -0.0012928700000000, 0.0038462600000000 ] - [ 0.0010239300000000, 0.0003680400000000, -0.0010298100000000 ] - [ 0.0008382400000000, -0.0005309400000000, -0.0009663500000000 ] - [ 0.0008439400000000, -0.0003769600000000, -0.0010565700000000 ] - [ 0.0011870100000000, -0.0024229000000000, -0.0033100200000000 ] - [ 0.0012321900000000, -0.0027939600000000, -0.0032926900000000 ] - [ -0.0007396800000000, 0.0003672600000000, 0.0011480900000000 ] - [ -0.0007623400000000, 0.0002830900000000, 0.0011165500000000 ] - [ 0.0014256400000000, 0.0005080600000000, 0.0023834100000000 ] - [ 0.0018319400000000, -0.0002889700000000, 0.0005781300000000 ] - [ -0.0023053600000000, -0.0024289700000000, 0.0000199900000000 ] - [ 0.0023499500000000, -0.0021500400000000, 0.0011922200000000 ] - [ -0.0012195600000000, -0.0027623500000000, 0.0031680400000000 ] - [ -0.0011785600000000, -0.0025176200000000, 0.0035267100000000 ] - [ -0.0018177400000000, 0.0002182900000000, -0.0005185100000000 ] - [ -0.0018114400000000, 0.0000784900000000, -0.0007627000000000 ] - [ -0.0023963600000000, 0.0894907300000000, -0.0043393400000000 ] - [ -0.0030081700000000, 0.0048647100000000, -0.0016548100000000 ] - [ 0.0024660300000000, 0.0066629900000000, 0.0025823100000000 ] - [ 0.0026305700000000, 0.0066631700000000, 0.0020188400000000 ] - [ -0.0026422900000000, -0.0070031500000000, -0.0020764500000000 ] - [ -0.0027699600000000, -0.0067196600000000, -0.0022888600000000 ] - [ 0.0028251900000000, -0.0039905700000000, 0.0017667900000000 ] - [ 0.0022760500000000, -0.0083604400000000, 0.0018799200000000 ] - [ -0.0024154900000000, 0.0064272700000000, -0.0022055000000000 ] - [ -0.0033094900000000, 0.0064285500000000, -0.0020320000000000 ] - [ 0.0026125800000000, 0.0078166800000000, 0.0019657500000000 ] - [ 0.0027636500000000, 0.0066216900000000, 0.0021447000000000 ] - [ -0.0027445200000000, -0.0065787300000000, -0.0019015900000000 ] - [ -0.0026278200000000, -0.0070400100000000, -0.0022163100000000 ] - [ 0.0033966400000000, -0.0076415200000000, 0.0017756100000000 ] - [ 0.0018956200000000, -0.0066748500000000, 0.0024459400000000 ] - [ -0.0080441300000000, -0.0047922400000000, 0.0080858400000000 ] - [ -0.0079938000000000, -0.0048374900000000, 0.0083925200000000 ] - [ -0.0074237500000000, -0.0028661400000000, 0.0035105200000000 ] - [ -0.0053513100000000, -0.0027986300000000, 0.0035144200000000 ] - [ -0.0029400500000000, 0.0003619700000000, -0.0059298100000000 ] - [ -0.0025809400000000, 0.0006675600000000, -0.0055636900000000 ] - [ 0.0132243600000000, -0.0103739700000000, 0.0124239800000000 ] - [ 0.0031942900000000, 0.0017254700000000, 0.0057777900000000 ] - [ 0.0066927500000000, -0.0028648700000000, -0.0036291200000000 ] - [ 0.0062068100000000, -0.0025197000000000, -0.0034509300000000 ] - [ 0.0025481000000000, -0.0007588400000000, 0.0054505100000000 ] - [ 0.0026515000000000, -0.0005637700000000, 0.0055590700000000 ] - [ -0.0025071500000000, -0.0009651300000000, -0.0054580700000000 ] - [ -0.0028432300000000, -0.0002326300000000, -0.0056425700000000 ] - [ 0.0059784500000000, 0.0026405300000000, -0.0033799300000000 ] - [ 0.0065090500000000, 0.0026304800000000, -0.0036357100000000 ] - [ -0.0089789300000000, 0.0038436500000000, 0.0073863500000000 ] - [ -0.0086658100000000, 0.0063022200000000, 0.0083375600000000 ] - [ 0.0055777200000000, -0.0579577500000000, -0.0247545200000000 ] - [ 0.0081804600000000, -0.0042132100000000, -0.0078028600000000 ] - [ 0.0080385700000000, 0.0047751700000000, -0.0084493900000000 ] - [ 0.0080743800000000, 0.0050097000000000, -0.0085234600000000 ] - [ -0.0063144000000000, 0.0026870200000000, 0.0035279900000000 ] - [ -0.0062342100000000, 0.0026486200000000, 0.0034654000000000 ] - [ -0.0080926800000000, -0.0052622900000000, 0.0086845800000000 ] - [ -0.0080703100000000, -0.0046470900000000, 0.0083974300000000 ] - [ -0.0113220100000000, -0.0121216200000000, 0.0164959000000000 ] - [ -0.0062431400000000, -0.0009820800000000, 0.0039304100000000 ] - [ -0.0029528900000000, 0.0009531300000000, -0.0055786100000000 ] - [ -0.0025693700000000, 0.0004770100000000, -0.0051096600000000 ] - [ 0.0023371200000000, 0.0009378600000000, 0.0053998000000000 ] - [ 0.0026585900000000, 0.0007273100000000, 0.0056016300000000 ] - [ 0.0070604300000000, -0.0029472500000000, -0.0045283900000000 ] - [ 0.0061903200000000, -0.0026068800000000, -0.0034942200000000 ] - [ 0.0025916400000000, -0.0005573900000000, 0.0055337700000000 ] - [ 0.0026249500000000, -0.0006963100000000, 0.0055991700000000 ] - [ -0.0025687200000000, -0.0000666200000000, -0.0058120000000000 ] - [ -0.0022914400000000, -0.0004518000000000, -0.0064643200000000 ] - [ 0.0058216300000000, 0.0017979300000000, -0.0038331300000000 ] - [ 0.0066206800000000, 0.0028970100000000, -0.0035529700000000 ] - [ -0.0076465800000000, 0.0044462100000000, 0.0077034700000000 ] - [ -0.0081347500000000, 0.0053537800000000, 0.0086405100000000 ] - [ 0.0076442100000000, -0.0048123200000000, -0.0082827700000000 ] - [ 0.0079399600000000, -0.0050876000000000, -0.0082957700000000 ] - [ 0.0080899300000000, 0.0047980400000000, -0.0084713400000000 ] - [ 0.0080359800000000, 0.0050119300000000, -0.0086135400000000 ] - [ -0.0060892700000000, 0.0025178500000000, 0.0033784600000000 ] - [ -0.0063265900000000, 0.0027397600000000, 0.0035860100000000 ]- atom: 49 displacement: [ -0.0035210613262065, 0.0000000000000000, 0.0093596008000926 ] forces: - [ -0.0001473000000000, 0.0023953500000000, 0.0033013500000000 ] - [ -0.0002392100000000, -0.0030154700000000, 0.0039538900000000 ] - [ 0.0052961800000000, 0.0019332400000000, -0.0005691100000000 ] - [ 0.0011820600000000, 0.0025789900000000, -0.0032961200000000 ] - [ -0.0014483200000000, 0.0000570000000000, -0.0003040100000000 ] - [ -0.0019830400000000, -0.0000887200000000, -0.0005137600000000 ] - [ 0.0018201100000000, 0.0003069200000000, 0.0006793500000000 ] - [ 0.0018148900000000, 0.0000378500000000, 0.0007710800000000 ] - [ 0.0008408000000000, 0.0005323200000000, -0.0013431000000000 ] - [ 0.0007418400000000, 0.0003644100000000, -0.0012063700000000 ] - [ 0.0008024300000000, -0.0002568900000000, -0.0010382900000000 ] - [ 0.0007445100000000, -0.0003450800000000, -0.0010104600000000 ] - [ 0.0014223600000000, -0.0026839900000000, -0.0032721000000000 ] - [ 0.0011587200000000, -0.0028954000000000, -0.0034256300000000 ] - [ -0.0007214300000000, 0.0003933400000000, 0.0012125800000000 ] - [ -0.0007714800000000, 0.0003214800000000, 0.0011125900000000 ] - [ 0.0017729000000000, -0.0002104500000000, 0.0007806000000000 ] - [ 0.0017748400000000, 0.0000327000000000, 0.0007968900000000 ] - [ -0.0015217500000000, 0.0006077700000000, 0.0002682400000000 ] - [ -0.0009013000000000, -0.0002798800000000, 0.0009401200000000 ] - [ -0.0013522800000000, -0.0026096700000000, 0.0033518200000000 ] - [ -0.0012180600000000, -0.0027044200000000, 0.0033379100000000 ] - [ -0.0018127700000000, 0.0001817100000000, -0.0007274500000000 ] - [ -0.0018030400000000, 0.0000974000000000, -0.0007469000000000 ] - [ -0.0015587000000000, 0.0028023300000000, 0.0031253200000000 ] - [ -0.0012464000000000, 0.0025877200000000, 0.0033743700000000 ] - [ 0.0013069500000000, 0.0027009900000000, -0.0032443300000000 ] - [ 0.0011621500000000, 0.0026957200000000, -0.0031095100000000 ] - [ -0.0048081000000000, 0.0019299400000000, -0.0023472700000000 ] - [ -0.0016404700000000, -0.0006095000000000, -0.0007435200000000 ] - [ 0.0017224000000000, -0.0001119300000000, 0.0000337800000000 ] - [ 0.0017827300000000, 0.0001243300000000, 0.0007258800000000 ] - [ 0.0009371900000000, -0.0018883800000000, -0.0016030900000000 ] - [ 0.0008707900000000, 0.0005397900000000, -0.0013860200000000 ] - [ 0.0008218000000000, -0.0002213100000000, -0.0008434000000000 ] - [ 0.0007777600000000, -0.0003674600000000, -0.0009649800000000 ] - [ 0.0011882800000000, -0.0026494700000000, -0.0032534900000000 ] - [ 0.0012255700000000, -0.0026812400000000, -0.0033251700000000 ] - [ -0.0007102700000000, 0.0002142200000000, 0.0012074600000000 ] - [ -0.0007171000000000, 0.0003714500000000, 0.0012084200000000 ] - [ 0.0020822200000000, 0.0007421900000000, 0.0024092000000000 ] - [ 0.0018209200000000, -0.0004607100000000, 0.0006849500000000 ] - [ -0.0027550600000000, -0.0036758300000000, -0.0010993100000000 ] - [ -0.0008765000000000, 0.0001628200000000, 0.0007303200000000 ] - [ -0.0012336400000000, -0.0025844100000000, 0.0037350700000000 ] - [ -0.0012587900000000, -0.0027949700000000, 0.0033311800000000 ] - [ -0.0017547300000000, 0.0002065800000000, -0.0006374000000000 ] - [ -0.0017841800000000, 0.0001491400000000, -0.0007140500000000 ] - [ 0.0315743500000000, 0.0091090300000000, -0.1028227500000000 ] - [ -0.0035937800000000, 0.0062499200000000, -0.0008940000000000 ] - [ 0.0029132900000000, 0.0067303700000000, 0.0021806400000000 ] - [ 0.0033219100000000, 0.0073168900000000, 0.0023281600000000 ] - [ -0.0026528100000000, -0.0067815800000000, -0.0021023500000000 ] - [ -0.0026465900000000, -0.0069381200000000, -0.0021127200000000 ] - [ 0.0040177200000000, -0.0064183000000000, 0.0034038400000000 ] - [ 0.0028874500000000, -0.0067324000000000, 0.0017650400000000 ] - [ -0.0034107700000000, 0.0065025200000000, -0.0025034100000000 ] - [ -0.0035513000000000, 0.0069853700000000, -0.0025599000000000 ] - [ 0.0023268300000000, 0.0066891200000000, 0.0018497700000000 ] - [ 0.0026918400000000, 0.0068007200000000, 0.0021990400000000 ] - [ -0.0027778300000000, -0.0065797600000000, -0.0023376800000000 ] - [ -0.0027710800000000, -0.0069244800000000, -0.0018721300000000 ] - [ 0.0009369600000000, -0.0062351900000000, 0.0011242500000000 ] - [ 0.0029387700000000, -0.0073952200000000, 0.0021449100000000 ] - [ -0.0081725000000000, -0.0049302100000000, 0.0083537100000000 ] - [ -0.0081023500000000, -0.0047819300000000, 0.0084504700000000 ] - [ -0.0062102700000000, -0.0027437800000000, 0.0035641600000000 ] - [ -0.0060270000000000, -0.0025553400000000, 0.0033389400000000 ] - [ -0.0022565300000000, 0.0006871300000000, -0.0049821500000000 ] - [ -0.0026397900000000, 0.0006238100000000, -0.0056268200000000 ] - [ 0.0104762300000000, -0.0013899500000000, 0.0228670600000000 ] - [ 0.0025502200000000, 0.0008723900000000, 0.0052547700000000 ] - [ 0.0063045300000000, -0.0029731000000000, -0.0031597400000000 ] - [ 0.0061896800000000, -0.0028046400000000, -0.0034837200000000 ] - [ 0.0025477400000000, -0.0006548000000000, 0.0054972500000000 ] - [ 0.0026092100000000, -0.0006084400000000, 0.0055348800000000 ] - [ -0.0030927000000000, -0.0007990200000000, -0.0062761900000000 ] - [ -0.0026602900000000, -0.0007264600000000, -0.0054456800000000 ] - [ 0.0066884800000000, 0.0025467400000000, -0.0033077600000000 ] - [ 0.0062617900000000, 0.0027602500000000, -0.0035979500000000 ] - [ -0.0081523400000000, 0.0049657600000000, 0.0090310600000000 ] - [ -0.0078817700000000, 0.0046290600000000, 0.0088298900000000 ] - [ 0.0064227900000000, 0.0116366800000000, 0.0054940600000000 ] - [ 0.0081442800000000, -0.0031424800000000, -0.0086839400000000 ] - [ 0.0080578500000000, 0.0049062600000000, -0.0085164500000000 ] - [ 0.0080677000000000, 0.0048346600000000, -0.0085009100000000 ] - [ -0.0062127700000000, 0.0026423600000000, 0.0034524100000000 ] - [ -0.0062858400000000, 0.0026897200000000, 0.0035589100000000 ] - [ -0.0080989800000000, -0.0050692800000000, 0.0084218700000000 ] - [ -0.0081238000000000, -0.0048602000000000, 0.0083835300000000 ] - [ -0.0466094000000000, -0.0151257400000000, 0.0697954200000000 ] - [ -0.0066194800000000, -0.0008425300000000, 0.0031244800000000 ] - [ -0.0030460700000000, 0.0007830100000000, -0.0063690600000000 ] - [ -0.0031670600000000, 0.0012752100000000, -0.0061125400000000 ] - [ 0.0033049600000000, 0.0006733500000000, 0.0062456200000000 ] - [ 0.0041236000000000, 0.0013623800000000, 0.0062417300000000 ] - [ 0.0057161500000000, -0.0026418500000000, -0.0037345000000000 ] - [ 0.0062611100000000, -0.0026445500000000, -0.0036472700000000 ] - [ 0.0025116800000000, -0.0005938200000000, 0.0054686200000000 ] - [ 0.0026009300000000, -0.0005901100000000, 0.0055069500000000 ] - [ -0.0022004600000000, 0.0001236500000000, -0.0046331900000000 ] - [ -0.0030622800000000, -0.0008385200000000, -0.0049150300000000 ] - [ 0.0064936300000000, 0.0021781700000000, -0.0025063200000000 ] - [ 0.0060205400000000, 0.0024058600000000, -0.0035127900000000 ] - [ -0.0086560300000000, 0.0048837100000000, 0.0086517500000000 ] - [ -0.0077806500000000, 0.0046982800000000, 0.0086464000000000 ] - [ 0.0082662200000000, -0.0051315300000000, -0.0080768100000000 ] - [ 0.0083835300000000, -0.0049146300000000, -0.0082402600000000 ] - [ 0.0080161200000000, 0.0047677000000000, -0.0085198500000000 ] - [ 0.0080761300000000, 0.0049278700000000, -0.0084848500000000 ] - [ -0.0058941600000000, 0.0025900900000000, 0.0032571800000000 ] - [ -0.0061540200000000, 0.0025873800000000, 0.0032243100000000 ]- atom: 49 displacement: [ 0.0035210613262065, 0.0000000000000000, -0.0093596008000926 ] forces: - [ -0.0022860700000000, 0.0029578700000000, 0.0033549800000000 ] - [ -0.0022068100000000, 0.0083439600000000, 0.0027145000000000 ] - [ -0.0028179900000000, 0.0034206700000000, -0.0061030000000000 ] - [ 0.0012669400000000, 0.0027699900000000, -0.0033750400000000 ] - [ -0.0021854900000000, -0.0003690100000000, -0.0012284200000000 ] - [ -0.0016323000000000, -0.0001753400000000, -0.0010140700000000 ] - [ 0.0017926300000000, -0.0000091100000000, 0.0008496100000000 ] - [ 0.0017978100000000, 0.0002616300000000, 0.0007587300000000 ] - [ 0.0006672600000000, 0.0001187400000000, -0.0008162700000000 ] - [ 0.0007680900000000, 0.0002847000000000, -0.0009547100000000 ] - [ 0.0007048800000000, -0.0003934100000000, -0.0011218300000000 ] - [ 0.0007619400000000, -0.0003064400000000, -0.0011526000000000 ] - [ 0.0010245700000000, -0.0026686500000000, -0.0033964700000000 ] - [ 0.0012916600000000, -0.0024535000000000, -0.0032429300000000 ] - [ -0.0007856900000000, 0.0002602500000000, 0.0009501000000000 ] - [ -0.0007359300000000, 0.0003306400000000, 0.0010481100000000 ] - [ 0.0018395200000000, -0.0000876100000000, 0.0007481500000000 ] - [ 0.0018401700000000, -0.0003286600000000, 0.0007322700000000 ] - [ -0.0000096800000000, -0.0012662100000000, 0.0019117200000000 ] - [ -0.0006096300000000, -0.0003693500000000, 0.0012267000000000 ] - [ -0.0010949900000000, -0.0027408300000000, 0.0033138500000000 ] - [ -0.0012287700000000, -0.0026483700000000, 0.0033289500000000 ] - [ -0.0017989500000000, 0.0001167000000000, -0.0008056500000000 ] - [ -0.0018059400000000, 0.0002000900000000, -0.0007835500000000 ] - [ -0.0009221800000000, 0.0025424200000000, 0.0035290300000000 ] - [ -0.0012017400000000, 0.0027671900000000, 0.0032928500000000 ] - [ 0.0011411500000000, 0.0026502800000000, -0.0034244200000000 ] - [ 0.0012855400000000, 0.0026572200000000, -0.0035578100000000 ] - [ 0.0011653300000000, -0.0022165800000000, 0.0008309900000000 ] - [ -0.0019679600000000, 0.0003075200000000, -0.0007881600000000 ] - [ 0.0018895200000000, 0.0004114500000000, 0.0015388900000000 ] - [ 0.0018303000000000, 0.0001732100000000, 0.0008072300000000 ] - [ 0.0005599900000000, 0.0025466900000000, -0.0005425600000000 ] - [ 0.0006353900000000, 0.0001230000000000, -0.0007694200000000 ] - [ 0.0006828700000000, -0.0004319300000000, -0.0013187200000000 ] - [ 0.0007308400000000, -0.0002838900000000, -0.0011982500000000 ] - [ 0.0012618600000000, -0.0027014200000000, -0.0034135400000000 ] - [ 0.0012222100000000, -0.0026735900000000, -0.0033426100000000 ] - [ -0.0007981400000000, 0.0004390400000000, 0.0009536900000000 ] - [ -0.0007887100000000, 0.0002810400000000, 0.0009490400000000 ] - [ 0.0015383900000000, -0.0010510800000000, -0.0009079400000000 ] - [ 0.0017913200000000, 0.0001597300000000, 0.0008449100000000 ] - [ 0.0012470000000000, 0.0029972400000000, 0.0032336800000000 ] - [ -0.0006036200000000, -0.0008328600000000, 0.0014340300000000 ] - [ -0.0012119400000000, -0.0027667700000000, 0.0029259200000000 ] - [ -0.0011902700000000, -0.0025546600000000, 0.0033366400000000 ] - [ -0.0018586600000000, 0.0000913400000000, -0.0008962600000000 ] - [ -0.0018296200000000, 0.0001464300000000, -0.0008189300000000 ] - [ -0.0348640400000000, 0.0055456000000000, 0.0960285300000000 ] - [ -0.0017768800000000, 0.0074462200000000, -0.0034390600000000 ] - [ 0.0024585400000000, 0.0069768200000000, 0.0021674800000000 ] - [ 0.0020446100000000, 0.0063940300000000, 0.0020143100000000 ] - [ -0.0027098200000000, -0.0069349900000000, -0.0022397900000000 ] - [ -0.0027185000000000, -0.0067748500000000, -0.0022362600000000 ] - [ 0.0013597900000000, -0.0073078800000000, 0.0009891000000000 ] - [ 0.0024728200000000, -0.0069908600000000, 0.0025790100000000 ] - [ -0.0019669800000000, 0.0072033400000000, -0.0018306100000000 ] - [ -0.0018161800000000, 0.0067371800000000, -0.0017755400000000 ] - [ 0.0030224400000000, 0.0070228600000000, 0.0024882000000000 ] - [ 0.0026717200000000, 0.0069094700000000, 0.0021441100000000 ] - [ -0.0025815700000000, -0.0071327200000000, -0.0020028400000000 ] - [ -0.0025843600000000, -0.0067949900000000, -0.0024610200000000 ] - [ 0.0044515000000000, -0.0074836000000000, 0.0032360300000000 ] - [ 0.0024264900000000, -0.0063192300000000, 0.0022073700000000 ] - [ -0.0079772000000000, -0.0048450300000000, 0.0085732100000000 ] - [ -0.0080457100000000, -0.0049949100000000, 0.0084809700000000 ] - [ -0.0063244400000000, -0.0025271300000000, 0.0035615400000000 ] - [ -0.0064994100000000, -0.0027361200000000, 0.0037925300000000 ] - [ -0.0029985400000000, 0.0005442200000000, -0.0061871200000000 ] - [ -0.0026148200000000, 0.0006071800000000, -0.0055473400000000 ] - [ -0.0052477500000000, 0.0026004900000000, -0.0118084200000000 ] - [ 0.0027078800000000, 0.0003804400000000, 0.0059145300000000 ] - [ 0.0062322700000000, -0.0023078800000000, -0.0039678200000000 ] - [ 0.0063493900000000, -0.0024816800000000, -0.0036480700000000 ] - [ 0.0027053800000000, -0.0005770500000000, 0.0056740900000000 ] - [ 0.0026461900000000, -0.0006218400000000, 0.0056375400000000 ] - [ -0.0021721300000000, -0.0004264100000000, -0.0049135200000000 ] - [ -0.0025958600000000, -0.0005018800000000, -0.0057291100000000 ] - [ 0.0058427200000000, 0.0027365200000000, -0.0038304500000000 ] - [ 0.0062795600000000, 0.0025251700000000, -0.0035387900000000 ] - [ -0.0079938900000000, 0.0048245800000000, 0.0078935400000000 ] - [ -0.0082690900000000, 0.0051552900000000, 0.0081008100000000 ] - [ 0.0097654100000000, -0.0213935700000000, -0.0224599300000000 ] - [ 0.0080014200000000, -0.0066049300000000, -0.0082383300000000 ] - [ 0.0080908300000000, 0.0048671100000000, -0.0084126900000000 ] - [ 0.0080802400000000, 0.0049412300000000, -0.0084292000000000 ] - [ -0.0063294800000000, 0.0026439000000000, 0.0036850900000000 ] - [ -0.0062569400000000, 0.0025963000000000, 0.0035804200000000 ] - [ -0.0080475300000000, -0.0047015700000000, 0.0085082900000000 ] - [ -0.0080227400000000, -0.0049165400000000, 0.0085465600000000 ] - [ 0.0319328400000000, 0.0088948500000000, -0.0600687600000000 ] - [ -0.0059242300000000, -0.0044194600000000, 0.0040086000000000 ] - [ -0.0022108400000000, 0.0004452500000000, -0.0048098600000000 ] - [ -0.0020897700000000, -0.0000441400000000, -0.0050549700000000 ] - [ 0.0019584900000000, 0.0005509900000000, 0.0049262500000000 ] - [ 0.0011547900000000, -0.0001255300000000, 0.0049335700000000 ] - [ 0.0068291100000000, -0.0026423200000000, -0.0034011500000000 ] - [ 0.0062798200000000, -0.0026401000000000, -0.0034892500000000 ] - [ 0.0027497800000000, -0.0006342000000000, 0.0057085700000000 ] - [ 0.0026614400000000, -0.0006397400000000, 0.0056697800000000 ] - [ -0.0030563000000000, -0.0013796300000000, -0.0065605400000000 ] - [ -0.0021961200000000, -0.0003946400000000, -0.0062599900000000 ] - [ 0.0060347700000000, 0.0031132000000000, -0.0046668700000000 ] - [ 0.0065243000000000, 0.0028829000000000, -0.0036228900000000 ] - [ -0.0074692900000000, 0.0049037000000000, 0.0082675600000000 ] - [ -0.0083695300000000, 0.0050881700000000, 0.0082813000000000 ] - [ 0.0078941700000000, -0.0046630300000000, -0.0088647300000000 ] - [ 0.0077671100000000, -0.0048639200000000, -0.0086929200000000 ] - [ 0.0081336600000000, 0.0050122300000000, -0.0084115000000000 ] - [ 0.0080719200000000, 0.0048525200000000, -0.0084448600000000 ] - [ -0.0066518900000000, 0.0026928300000000, 0.0038878600000000 ] - [ -0.0063856700000000, 0.0026980000000000, 0.0039160200000000 ]- atom: 65 displacement: [ 0.0099999954645696, 0.0000000000000000, -0.0000095241056341 ] forces: - [ -0.0012141800000000, 0.0026436400000000, 0.0033601900000000 ] - [ -0.0014619800000000, 0.0028005000000000, 0.0033062000000000 ] - [ 0.0075473100000000, 0.0065212700000000, -0.0176547600000000 ] - [ 0.0012657900000000, 0.0033971500000000, -0.0032361800000000 ] - [ -0.0017996700000000, -0.0000611700000000, -0.0007678400000000 ] - [ -0.0018048800000000, -0.0001972300000000, -0.0006960300000000 ] - [ 0.0018412300000000, 0.0001189600000000, 0.0007168000000000 ] - [ 0.0018131400000000, 0.0001432600000000, 0.0007480900000000 ] - [ 0.0007715300000000, 0.0003459300000000, -0.0010839700000000 ] - [ 0.0007700400000000, 0.0003341100000000, -0.0010901000000000 ] - [ 0.0022919700000000, 0.0013156200000000, 0.0005211800000000 ] - [ 0.0007941300000000, -0.0003843200000000, -0.0009789000000000 ] - [ 0.0012028100000000, -0.0026808700000000, -0.0034019300000000 ] - [ 0.0012210200000000, -0.0026717600000000, -0.0033688100000000 ] - [ -0.0026448100000000, 0.0030141000000000, 0.0054421700000000 ] - [ -0.0007042600000000, 0.0003555600000000, 0.0010904000000000 ] - [ 0.0016438900000000, -0.0003258000000000, 0.0009000000000000 ] - [ 0.0016385900000000, 0.0002000500000000, 0.0007581700000000 ] - [ -0.0007145900000000, -0.0003515900000000, 0.0010780400000000 ] - [ -0.0007739600000000, -0.0003480000000000, 0.0010874200000000 ] - [ -0.0008780700000000, -0.0025828700000000, 0.0034115900000000 ] - [ -0.0011707700000000, -0.0026610800000000, 0.0033300300000000 ] - [ -0.0017742900000000, 0.0003948500000000, -0.0010023400000000 ] - [ -0.0017421000000000, 0.0002650400000000, -0.0007970100000000 ] - [ -0.0011794100000000, 0.0025979100000000, 0.0034884700000000 ] - [ -0.0012477400000000, 0.0026635700000000, 0.0033404500000000 ] - [ 0.0012544400000000, 0.0025956400000000, -0.0033099500000000 ] - [ 0.0011766000000000, 0.0027846500000000, -0.0033820600000000 ] - [ -0.0018294700000000, -0.0001281700000000, -0.0007044900000000 ] - [ -0.0018138500000000, -0.0001504500000000, -0.0008066100000000 ] - [ 0.0017722500000000, 0.0001737900000000, 0.0007448600000000 ] - [ 0.0017864100000000, 0.0001477900000000, 0.0007803300000000 ] - [ 0.0007438200000000, 0.0003158200000000, -0.0010975500000000 ] - [ 0.0007387300000000, 0.0003086400000000, -0.0010917700000000 ] - [ 0.0013708700000000, 0.0002755700000000, -0.0015088100000000 ] - [ 0.0006964100000000, -0.0005620400000000, -0.0010330900000000 ] - [ 0.0012632300000000, -0.0026920700000000, -0.0032316500000000 ] - [ 0.0012240900000000, -0.0026851000000000, -0.0033612400000000 ] - [ -0.0008028500000000, 0.0002902900000000, 0.0010483600000000 ] - [ -0.0008188400000000, 0.0002794700000000, 0.0010879800000000 ] - [ 0.0314286500000000, -0.0103264600000000, 0.0076125600000000 ] - [ 0.0016618200000000, -0.0009377900000000, 0.0007678100000000 ] - [ -0.0007826000000000, -0.0004207200000000, 0.0009892700000000 ] - [ -0.0007545200000000, -0.0003304600000000, 0.0010577400000000 ] - [ -0.0013334600000000, -0.0028951300000000, 0.0033894600000000 ] - [ -0.0012505000000000, -0.0026638000000000, 0.0033230600000000 ] - [ -0.0020186600000000, 0.0001578200000000, -0.0007404500000000 ] - [ -0.0018843100000000, 0.0001298100000000, -0.0007534000000000 ] - [ -0.0021298100000000, 0.0068302800000000, -0.0020750100000000 ] - [ -0.0024757900000000, 0.0067798400000000, -0.0021210100000000 ] - [ 0.0017948000000000, 0.0069639400000000, 0.0019150700000000 ] - [ 0.0110325900000000, 0.0044707300000000, 0.0034815400000000 ] - [ -0.0015803000000000, -0.0077568700000000, -0.0018420100000000 ] - [ -0.0025097200000000, -0.0074523500000000, -0.0019069100000000 ] - [ 0.0026399600000000, -0.0068317900000000, 0.0021285600000000 ] - [ 0.0026864300000000, -0.0068631800000000, 0.0021704900000000 ] - [ -0.0026785400000000, 0.0068608100000000, -0.0022140400000000 ] - [ -0.0026957400000000, 0.0068776000000000, -0.0022033400000000 ] - [ 0.0018885600000000, 0.0064271500000000, 0.0020763100000000 ] - [ 0.0024972100000000, 0.0067249700000000, 0.0024326400000000 ] - [ -0.0026639300000000, -0.0064240300000000, -0.0027904700000000 ] - [ -0.0025568700000000, -0.0069167700000000, -0.0018135200000000 ] - [ 0.0027628400000000, -0.0068712600000000, 0.0021467700000000 ] - [ 0.0026793100000000, -0.0068191400000000, 0.0021779600000000 ] - [ -0.0645162300000000, -0.0010934900000000, 0.0074957100000000 ] - [ -0.0076023500000000, -0.0045845900000000, 0.0084119600000000 ] - [ -0.0062712600000000, -0.0026789300000000, 0.0036036100000000 ] - [ -0.0063577500000000, -0.0026588500000000, 0.0036197500000000 ] - [ 0.0009176200000000, 0.0008110000000000, -0.0051885000000000 ] - [ -0.0023828900000000, 0.0006342800000000, -0.0055888200000000 ] - [ 0.0025065800000000, 0.0017599900000000, 0.0040383400000000 ] - [ 0.0025433300000000, 0.0003836800000000, 0.0054006800000000 ] - [ 0.0063378300000000, -0.0002836100000000, -0.0046142400000000 ] - [ 0.0061921800000000, -0.0069071700000000, -0.0037399800000000 ] - [ 0.0033845200000000, -0.0017750100000000, 0.0048494900000000 ] - [ 0.0024400900000000, -0.0007493600000000, 0.0056699100000000 ] - [ -0.0026593300000000, -0.0006074100000000, -0.0055208500000000 ] - [ -0.0026166200000000, -0.0006250500000000, -0.0055648100000000 ] - [ 0.0062232900000000, 0.0026497200000000, -0.0035127100000000 ] - [ 0.0062589800000000, 0.0026489000000000, -0.0035825600000000 ] - [ -0.0080546500000000, 0.0048985500000000, 0.0085744500000000 ] - [ -0.0080730400000000, 0.0048961500000000, 0.0084853800000000 ] - [ 0.0081507700000000, -0.0050408700000000, -0.0085381200000000 ] - [ 0.0081502700000000, -0.0047449500000000, -0.0084296300000000 ] - [ 0.0089061100000000, 0.0062614600000000, -0.0076247100000000 ] - [ 0.0082867700000000, 0.0047510900000000, -0.0079922900000000 ] - [ -0.0065162400000000, 0.0022506500000000, 0.0043734600000000 ] - [ -0.0063452700000000, 0.0026808100000000, 0.0035858500000000 ] - [ -0.0080281700000000, -0.0050944400000000, 0.0084703300000000 ] - [ -0.0080299300000000, -0.0046639700000000, 0.0084954700000000 ] - [ -0.0064802900000000, -0.0024814800000000, 0.0056073000000000 ] - [ -0.0063172800000000, -0.0026263700000000, 0.0036248300000000 ] - [ -0.0007083500000000, -0.0013234700000000, -0.0044487000000000 ] - [ -0.0028590100000000, 0.0063637800000000, -0.0072410100000000 ] - [ 0.0026456900000000, 0.0006251400000000, 0.0056044000000000 ] - [ 0.0025442700000000, 0.0005974200000000, 0.0055214100000000 ] - [ 0.0098615400000000, -0.0044666900000000, -0.0029292100000000 ] - [ 0.0066765900000000, -0.0023297200000000, -0.0036332000000000 ] - [ 0.0029531100000000, -0.0005599900000000, 0.0060053000000000 ] - [ 0.0028006400000000, -0.0003943900000000, 0.0056185000000000 ] - [ -0.0026097000000000, -0.0005558900000000, -0.0056254800000000 ] - [ -0.0026181900000000, -0.0006238000000000, -0.0055611700000000 ] - [ 0.0062774100000000, 0.0026174700000000, -0.0034950700000000 ] - [ 0.0062795300000000, 0.0026502300000000, -0.0035193200000000 ] - [ -0.0080861400000000, 0.0048892100000000, 0.0084454100000000 ] - [ -0.0080670400000000, 0.0049141300000000, 0.0084549800000000 ] - [ 0.0081956100000000, -0.0048845000000000, -0.0084919200000000 ] - [ 0.0080878100000000, -0.0049056400000000, -0.0084472700000000 ] - [ 0.0088762300000000, 0.0047993900000000, -0.0091449100000000 ] - [ 0.0080519600000000, 0.0048501600000000, -0.0085106300000000 ] - [ -0.0063481000000000, 0.0025610600000000, 0.0037302200000000 ] - [ -0.0062109500000000, 0.0026514900000000, 0.0034137100000000 ]- atom: 65 displacement: [ -0.0099999954645696, 0.0000000000000000, 0.0000095241056341 ] forces: - [ -0.0012343800000000, 0.0027100000000000, 0.0032986900000000 ] - [ -0.0009857600000000, 0.0025450600000000, 0.0033591600000000 ] - [ -0.0050959400000000, -0.0010364600000000, 0.0107205100000000 ] - [ 0.0011842000000000, 0.0019579700000000, -0.0034322400000000 ] - [ -0.0018105100000000, -0.0002386800000000, -0.0007707700000000 ] - [ -0.0018056500000000, -0.0001027500000000, -0.0008380600000000 ] - [ 0.0017703100000000, 0.0001799100000000, 0.0008184600000000 ] - [ 0.0017984700000000, 0.0001556800000000, 0.0007864900000000 ] - [ 0.0007356500000000, 0.0003034500000000, -0.0010760900000000 ] - [ 0.0007368800000000, 0.0003163400000000, -0.0010694800000000 ] - [ -0.0007637600000000, -0.0019314300000000, -0.0026575600000000 ] - [ 0.0007031600000000, -0.0002513000000000, -0.0011853200000000 ] - [ 0.0012470100000000, -0.0026716900000000, -0.0032663700000000 ] - [ 0.0012279700000000, -0.0026807300000000, -0.0032986600000000 ] - [ 0.0010508700000000, -0.0024000500000000, -0.0034596100000000 ] - [ -0.0008043300000000, 0.0002988400000000, 0.0010710100000000 ] - [ 0.0019688200000000, 0.0000271100000000, 0.0006389700000000 ] - [ 0.0019703300000000, -0.0004974500000000, 0.0007763800000000 ] - [ -0.0007922600000000, -0.0002973000000000, 0.0010832700000000 ] - [ -0.0007332000000000, -0.0003020400000000, 0.0010729200000000 ] - [ -0.0015716800000000, -0.0027685100000000, 0.0032498900000000 ] - [ -0.0012797100000000, -0.0026906200000000, 0.0033364200000000 ] - [ -0.0018317000000000, -0.0000907100000000, -0.0005418000000000 ] - [ -0.0018691200000000, 0.0000324700000000, -0.0007395700000000 ] - [ -0.0012681000000000, 0.0027539000000000, 0.0031779700000000 ] - [ -0.0012005600000000, 0.0026895600000000, 0.0033246100000000 ] - [ 0.0011917000000000, 0.0027559500000000, -0.0033573300000000 ] - [ 0.0012764900000000, 0.0025651000000000, -0.0032845700000000 ] - [ -0.0017813700000000, -0.0001711200000000, -0.0008316800000000 ] - [ -0.0017981300000000, -0.0001486300000000, -0.0007315500000000 ] - [ 0.0018381200000000, 0.0001251700000000, 0.0007911700000000 ] - [ 0.0018236200000000, 0.0001531500000000, 0.0007543000000000 ] - [ 0.0007624600000000, 0.0003334400000000, -0.0010626900000000 ] - [ 0.0007680400000000, 0.0003396900000000, -0.0010684200000000 ] - [ 0.0001286400000000, -0.0009394900000000, -0.0006458000000000 ] - [ 0.0008039200000000, -0.0000848900000000, -0.0011243800000000 ] - [ 0.0011858600000000, -0.0026603900000000, -0.0034371600000000 ] - [ 0.0012259000000000, -0.0026664700000000, -0.0033058200000000 ] - [ -0.0007051100000000, 0.0003620100000000, 0.0011117600000000 ] - [ -0.0006905200000000, 0.0003724500000000, 0.0010707700000000 ] - [ -0.0291540700000000, 0.0107668700000000, -0.0065323400000000 ] - [ 0.0019474800000000, 0.0006443300000000, 0.0007654200000000 ] - [ -0.0007264400000000, -0.0002303300000000, 0.0011691500000000 ] - [ -0.0007528100000000, -0.0003208300000000, 0.0011009900000000 ] - [ -0.0011170000000000, -0.0024545200000000, 0.0032741400000000 ] - [ -0.0011983800000000, -0.0026872400000000, 0.0033409000000000 ] - [ -0.0015957400000000, 0.0001400000000000, -0.0007968000000000 ] - [ -0.0017253800000000, 0.0001680700000000, -0.0007830800000000 ] - [ -0.0032323500000000, 0.0068851800000000, -0.0022816600000000 ] - [ -0.0028810900000000, 0.0069356100000000, -0.0022231700000000 ] - [ 0.0035910900000000, 0.0067537400000000, 0.0024346300000000 ] - [ -0.0057050500000000, 0.0094971900000000, 0.0007983600000000 ] - [ -0.0037770300000000, -0.0059557000000000, -0.0025108600000000 ] - [ -0.0028568500000000, -0.0062684500000000, -0.0024426200000000 ] - [ 0.0027137100000000, -0.0068905500000000, 0.0022056700000000 ] - [ 0.0026775500000000, -0.0068545900000000, 0.0021796300000000 ] - [ -0.0026765300000000, 0.0068621100000000, -0.0021166300000000 ] - [ -0.0026625000000000, 0.0068408500000000, -0.0021356200000000 ] - [ 0.0034762800000000, 0.0072822400000000, 0.0022723800000000 ] - [ 0.0028736700000000, 0.0069936700000000, 0.0019309100000000 ] - [ -0.0026991700000000, -0.0072872900000000, -0.0015367000000000 ] - [ -0.0028087600000000, -0.0067946000000000, -0.0025319300000000 ] - [ 0.0025922200000000, -0.0068507600000000, 0.0021827300000000 ] - [ 0.0026840400000000, -0.0068912100000000, 0.0021726000000000 ] - [ 0.0499336900000000, -0.0096885900000000, 0.0104676500000000 ] - [ -0.0085527100000000, -0.0051987300000000, 0.0085155400000000 ] - [ -0.0062717200000000, -0.0026087000000000, 0.0035270400000000 ] - [ -0.0061842500000000, -0.0026268800000000, 0.0035104400000000 ] - [ -0.0061268800000000, 0.0004165500000000, -0.0059826600000000 ] - [ -0.0028768500000000, 0.0005996700000000, -0.0055827100000000 ] - [ 0.0027425800000000, -0.0005263600000000, 0.0071294900000000 ] - [ 0.0027239400000000, 0.0008435600000000, 0.0057718900000000 ] - [ 0.0062085100000000, -0.0050026000000000, -0.0025221400000000 ] - [ 0.0063316700000000, 0.0015873400000000, -0.0033886200000000 ] - [ 0.0018677200000000, 0.0005450500000000, 0.0063220400000000 ] - [ 0.0028212700000000, -0.0004793500000000, 0.0055009900000000 ] - [ -0.0025992700000000, -0.0006239000000000, -0.0056527900000000 ] - [ -0.0026334000000000, -0.0006090800000000, -0.0056031700000000 ] - [ 0.0063176800000000, 0.0026359400000000, -0.0036191000000000 ] - [ 0.0062846600000000, 0.0026390000000000, -0.0035511200000000 ] - [ -0.0080925200000000, 0.0048770900000000, 0.0083608500000000 ] - [ -0.0080736700000000, 0.0048878300000000, 0.0084500300000000 ] - [ 0.0079969100000000, -0.0047346100000000, -0.0083949600000000 ] - [ 0.0079956800000000, -0.0050239600000000, -0.0085053700000000 ] - [ 0.0072479000000000, 0.0035387900000000, -0.0093033300000000 ] - [ 0.0078591500000000, 0.0050128500000000, -0.0089340700000000 ] - [ -0.0060289100000000, 0.0030304600000000, 0.0027555200000000 ] - [ -0.0061942500000000, 0.0026042600000000, 0.0035381200000000 ] - [ -0.0081208400000000, -0.0046822300000000, 0.0084623100000000 ] - [ -0.0081227100000000, -0.0051154600000000, 0.0084367000000000 ] - [ -0.0060668700000000, -0.0028101300000000, 0.0015082300000000 ] - [ -0.0062319400000000, -0.0026641500000000, 0.0035133100000000 ] - [ -0.0045756700000000, 0.0025479800000000, -0.0067501600000000 ] - [ -0.0024179700000000, -0.0052128100000000, -0.0039400300000000 ] - [ 0.0026142000000000, 0.0006051200000000, 0.0055685700000000 ] - [ 0.0027151900000000, 0.0006346800000000, 0.0056510200000000 ] - [ 0.0025934200000000, -0.0008206300000000, -0.0042405000000000 ] - [ 0.0058618300000000, -0.0029604700000000, -0.0034971100000000 ] - [ 0.0023180600000000, -0.0006701000000000, 0.0051769000000000 ] - [ 0.0024535300000000, -0.0008352400000000, 0.0055493700000000 ] - [ -0.0026508400000000, -0.0006754300000000, -0.0055465900000000 ] - [ -0.0026435500000000, -0.0006063200000000, -0.0056126000000000 ] - [ 0.0062647800000000, 0.0026697200000000, -0.0036360000000000 ] - [ 0.0062564400000000, 0.0026334900000000, -0.0036044000000000 ] - [ -0.0080613400000000, 0.0048828400000000, 0.0084890600000000 ] - [ -0.0080799400000000, 0.0048601600000000, 0.0084786700000000 ] - [ 0.0079505800000000, -0.0048925900000000, -0.0084425000000000 ] - [ 0.0080585700000000, -0.0048702500000000, -0.0084873800000000 ] - [ 0.0072587900000000, 0.0049726800000000, -0.0077745000000000 ] - [ 0.0080951800000000, 0.0049217900000000, -0.0084241900000000 ] - [ -0.0061965200000000, 0.0027262200000000, 0.0033988500000000 ] - [ -0.0063328600000000, 0.0026352000000000, 0.0037195000000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011361000000000, 0.0025965400000000, 0.0037483000000000 ] - [ -0.0010697200000000, 0.0030214100000000, 0.0030890200000000 ] - [ 0.0053206800000000, 0.0033715000000000, -0.0157591500000000 ] - [ 0.0011103400000000, 0.0012212500000000, -0.0038640100000000 ] - [ -0.0018549500000000, -0.0002548900000000, -0.0004207400000000 ] - [ -0.0017669200000000, 0.0001524000000000, -0.0010005900000000 ] - [ 0.0017865900000000, 0.0001758200000000, 0.0008424100000000 ] - [ 0.0018102000000000, 0.0001304900000000, 0.0007327100000000 ] - [ 0.0007198400000000, 0.0003793500000000, -0.0010806900000000 ] - [ 0.0007418700000000, 0.0002624500000000, -0.0010939500000000 ] - [ 0.0006064000000000, -0.0007331600000000, -0.0000870700000000 ] - [ -0.0007905600000000, 0.0005042600000000, -0.0011642600000000 ] - [ 0.0011957900000000, -0.0026324200000000, -0.0033472800000000 ] - [ 0.0012377400000000, -0.0027056900000000, -0.0033794800000000 ] - [ 0.0018048700000000, 0.0049637600000000, 0.0141173300000000 ] - [ -0.0009917100000000, 0.0005873200000000, 0.0009207700000000 ] - [ 0.0011373200000000, -0.0007142300000000, 0.0008411200000000 ] - [ 0.0022139700000000, 0.0003075900000000, 0.0007181200000000 ] - [ -0.0007612100000000, -0.0002817900000000, 0.0009764100000000 ] - [ -0.0007184000000000, -0.0003786700000000, 0.0010337400000000 ] - [ -0.0012523200000000, -0.0023879100000000, 0.0028539200000000 ] - [ -0.0012856200000000, -0.0028526700000000, 0.0033987100000000 ] - [ -0.0017752700000000, 0.0006700700000000, -0.0011276100000000 ] - [ -0.0018508300000000, -0.0000608900000000, -0.0008456000000000 ] - [ -0.0013896600000000, 0.0026700000000000, 0.0034651500000000 ] - [ -0.0012170400000000, 0.0026482600000000, 0.0032901900000000 ] - [ 0.0013795600000000, 0.0024136800000000, -0.0032552500000000 ] - [ 0.0012120600000000, 0.0028841000000000, -0.0033953800000000 ] - [ -0.0017605000000000, -0.0001579200000000, -0.0008142400000000 ] - [ -0.0018257000000000, -0.0001989300000000, -0.0007911300000000 ] - [ 0.0018288200000000, 0.0001814100000000, 0.0007496200000000 ] - [ 0.0018061400000000, 0.0001174400000000, 0.0007618300000000 ] - [ 0.0007636100000000, 0.0002559900000000, -0.0010818100000000 ] - [ 0.0007319400000000, 0.0004074400000000, -0.0011471400000000 ] - [ 0.0012569100000000, 0.0002199600000000, -0.0011442000000000 ] - [ 0.0012412100000000, -0.0006400800000000, -0.0011193700000000 ] - [ 0.0011048400000000, -0.0025026100000000, -0.0034207200000000 ] - [ 0.0012730100000000, -0.0027707900000000, -0.0031811100000000 ] - [ -0.0007924300000000, 0.0002559600000000, 0.0010726100000000 ] - [ -0.0006961800000000, 0.0004140000000000, 0.0011228100000000 ] - [ -0.0115716800000000, 0.0011075600000000, -0.0016975900000000 ] - [ 0.0013182600000000, -0.0015757400000000, 0.0005391400000000 ] - [ -0.0007382100000000, -0.0000521700000000, 0.0011502200000000 ] - [ -0.0007510600000000, -0.0004165200000000, 0.0010771400000000 ] - [ -0.0011995700000000, -0.0025910200000000, 0.0033678000000000 ] - [ -0.0012326600000000, -0.0027037600000000, 0.0032766500000000 ] - [ -0.0019571600000000, 0.0004482600000000, -0.0008241900000000 ] - [ -0.0017172200000000, -0.0001566500000000, -0.0007229400000000 ] - [ -0.0029065500000000, 0.0067656700000000, -0.0023004700000000 ] - [ -0.0028224300000000, 0.0067994400000000, -0.0021114000000000 ] - [ 0.0028953800000000, 0.0061730500000000, 0.0004016700000000 ] - [ 0.0011640900000000, 0.0599409000000000, -0.0157566500000000 ] - [ -0.0028907500000000, -0.0058116000000000, -0.0023330700000000 ] - [ -0.0023546200000000, -0.0082682800000000, -0.0017692800000000 ] - [ 0.0027183600000000, -0.0067453000000000, 0.0021979300000000 ] - [ 0.0026589400000000, -0.0069773900000000, 0.0021070900000000 ] - [ -0.0027740800000000, 0.0066153000000000, -0.0021769100000000 ] - [ -0.0025306500000000, 0.0072293100000000, -0.0023041000000000 ] - [ 0.0022347900000000, 0.0067845700000000, 0.0022633200000000 ] - [ 0.0028438200000000, 0.0070547200000000, 0.0022544700000000 ] - [ -0.0022732200000000, -0.0064115000000000, -0.0019983200000000 ] - [ -0.0028993600000000, -0.0073233800000000, -0.0020458300000000 ] - [ 0.0026948600000000, -0.0067703300000000, 0.0020483300000000 ] - [ 0.0026656500000000, -0.0069787900000000, 0.0022050300000000 ] - [ -0.0037618700000000, -0.0983183300000000, 0.0162412200000000 ] - [ -0.0077720100000000, -0.0034693900000000, 0.0087020500000000 ] - [ -0.0061509500000000, -0.0026100200000000, 0.0034525700000000 ] - [ -0.0065109200000000, -0.0026846700000000, 0.0037481400000000 ] - [ -0.0009679600000000, 0.0008713300000000, -0.0052230100000000 ] - [ -0.0028907800000000, 0.0008732000000000, -0.0054276200000000 ] - [ 0.0037476600000000, 0.0013673700000000, 0.0070243400000000 ] - [ 0.0026682900000000, 0.0010195500000000, 0.0057635200000000 ] - [ 0.0074253400000000, 0.0052032100000000, -0.0042282300000000 ] - [ 0.0012293600000000, 0.0030039000000000, 0.0028695800000000 ] - [ 0.0010112900000000, 0.0006378700000000, 0.0084248500000000 ] - [ 0.0029181200000000, -0.0002612200000000, 0.0052566400000000 ] - [ -0.0026316700000000, -0.0007023700000000, -0.0055361600000000 ] - [ -0.0026073200000000, -0.0005480500000000, -0.0056290600000000 ] - [ 0.0062898400000000, 0.0025792500000000, -0.0035271300000000 ] - [ 0.0062723900000000, 0.0027069300000000, -0.0035194500000000 ] - [ -0.0080835200000000, 0.0047336200000000, 0.0082949900000000 ] - [ -0.0080725800000000, 0.0050096800000000, 0.0085359700000000 ] - [ 0.0079397300000000, -0.0048127900000000, -0.0084108700000000 ] - [ 0.0082254600000000, -0.0048135000000000, -0.0082907800000000 ] - [ 0.0094367500000000, 0.0070315900000000, -0.0074241600000000 ] - [ 0.0079499600000000, 0.0049055600000000, -0.0084795900000000 ] - [ -0.0069303400000000, 0.0033804800000000, 0.0029446600000000 ] - [ -0.0065319700000000, 0.0029418400000000, 0.0036879000000000 ] - [ -0.0078512300000000, -0.0048845100000000, 0.0084425900000000 ] - [ -0.0082778700000000, -0.0048834000000000, 0.0084878000000000 ] - [ -0.0067401300000000, -0.0033679100000000, 0.0025985800000000 ] - [ -0.0062084500000000, -0.0024736300000000, 0.0034799600000000 ] - [ -0.0043254500000000, 0.0074082900000000, -0.0059293200000000 ] - [ 0.0048210400000000, 0.0062773400000000, -0.0014517900000000 ] - [ 0.0026220400000000, 0.0007002600000000, 0.0055572400000000 ] - [ 0.0026614200000000, 0.0005435000000000, 0.0056918600000000 ] - [ 0.0084906900000000, -0.0015972400000000, -0.0037117400000000 ] - [ 0.0063351700000000, -0.0017466500000000, -0.0036396500000000 ] - [ 0.0024175100000000, -0.0007035300000000, 0.0053079100000000 ] - [ 0.0029053600000000, -0.0000543500000000, 0.0057112700000000 ] - [ -0.0026182000000000, -0.0006390700000000, -0.0055646700000000 ] - [ -0.0026472400000000, -0.0005956400000000, -0.0055923900000000 ] - [ 0.0062552700000000, 0.0026286200000000, -0.0034649500000000 ] - [ 0.0063008300000000, 0.0026479800000000, -0.0036111100000000 ] - [ -0.0080783500000000, 0.0050740500000000, 0.0086845000000000 ] - [ -0.0081032000000000, 0.0048900100000000, 0.0084488400000000 ] - [ 0.0080698200000000, -0.0051206800000000, -0.0085693300000000 ] - [ 0.0080892200000000, -0.0047562000000000, -0.0084023100000000 ] - [ 0.0079913800000000, 0.0043885100000000, -0.0081518600000000 ] - [ 0.0080333400000000, 0.0052723700000000, -0.0084876700000000 ] - [ -0.0062682200000000, 0.0025155000000000, 0.0034092600000000 ] - [ -0.0060005600000000, 0.0027552000000000, 0.0034445700000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0013126600000000, 0.0027594400000000, 0.0029237800000000 ] - [ -0.0013815800000000, 0.0023233500000000, 0.0035889200000000 ] - [ -0.0027569100000000, 0.0020091200000000, 0.0088259700000000 ] - [ 0.0013473500000000, 0.0041492300000000, -0.0027964200000000 ] - [ -0.0017573300000000, -0.0000417800000000, -0.0011069400000000 ] - [ -0.0018466100000000, -0.0004591300000000, -0.0005191200000000 ] - [ 0.0018250900000000, 0.0001241200000000, 0.0006904000000000 ] - [ 0.0018000000000000, 0.0001706200000000, 0.0007984200000000 ] - [ 0.0007868600000000, 0.0002715300000000, -0.0010819800000000 ] - [ 0.0007655700000000, 0.0003870000000000, -0.0010691800000000 ] - [ 0.0009374400000000, 0.0000888400000000, -0.0020702100000000 ] - [ 0.0022894000000000, -0.0011481500000000, -0.0010059900000000 ] - [ 0.0012546000000000, -0.0027209700000000, -0.0033197500000000 ] - [ 0.0012104100000000, -0.0026462300000000, -0.0032897800000000 ] - [ -0.0032706800000000, -0.0043689100000000, -0.0117486400000000 ] - [ -0.0005130500000000, 0.0000672100000000, 0.0012396600000000 ] - [ 0.0024678100000000, 0.0004159400000000, 0.0006907900000000 ] - [ 0.0013859400000000, -0.0006158900000000, 0.0008116900000000 ] - [ -0.0007433100000000, -0.0003651900000000, 0.0011845000000000 ] - [ -0.0007908100000000, -0.0002715500000000, 0.0011307600000000 ] - [ -0.0011895000000000, -0.0029612500000000, 0.0038204600000000 ] - [ -0.0011612800000000, -0.0024976200000000, 0.0032669400000000 ] - [ -0.0018400700000000, -0.0003729700000000, -0.0003981300000000 ] - [ -0.0017600200000000, 0.0003585600000000, -0.0006844700000000 ] - [ -0.0010534500000000, 0.0026832800000000, 0.0032009500000000 ] - [ -0.0012319600000000, 0.0027045000000000, 0.0033795400000000 ] - [ 0.0010695400000000, 0.0029428400000000, -0.0034124700000000 ] - [ 0.0012396000000000, 0.0024585700000000, -0.0032711400000000 ] - [ -0.0018534400000000, -0.0001408300000000, -0.0007178700000000 ] - [ -0.0017843900000000, -0.0001015300000000, -0.0007363900000000 ] - [ 0.0017845300000000, 0.0001172900000000, 0.0007813700000000 ] - [ 0.0018062500000000, 0.0001808900000000, 0.0007692900000000 ] - [ 0.0007441900000000, 0.0003954700000000, -0.0010821500000000 ] - [ 0.0007761600000000, 0.0002419600000000, -0.0010135100000000 ] - [ 0.0002552500000000, -0.0008813500000000, -0.0010221800000000 ] - [ 0.0002699800000000, -0.0000070600000000, -0.0010472300000000 ] - [ 0.0013432200000000, -0.0028515300000000, -0.0032492300000000 ] - [ 0.0011743800000000, -0.0025822600000000, -0.0034890300000000 ] - [ -0.0007163100000000, 0.0003959300000000, 0.0010923200000000 ] - [ -0.0008110500000000, 0.0002365900000000, 0.0010375300000000 ] - [ 0.0148894300000000, -0.0013777100000000, 0.0031351400000000 ] - [ 0.0022955500000000, 0.0012922800000000, 0.0009906700000000 ] - [ -0.0007684400000000, -0.0006032000000000, 0.0010114100000000 ] - [ -0.0007564100000000, -0.0002323600000000, 0.0010871700000000 ] - [ -0.0012479100000000, -0.0027614900000000, 0.0032984200000000 ] - [ -0.0012166900000000, -0.0026477000000000, 0.0033935000000000 ] - [ -0.0016545300000000, -0.0001498900000000, -0.0007065000000000 ] - [ -0.0018974600000000, 0.0004573500000000, -0.0008086800000000 ] - [ -0.0024593300000000, 0.0069558200000000, -0.0020389800000000 ] - [ -0.0025362100000000, 0.0069142200000000, -0.0022273500000000 ] - [ 0.0024657700000000, 0.0075692200000000, 0.0039442700000000 ] - [ 0.0042726500000000, -0.0491610900000000, 0.0207135700000000 ] - [ -0.0024554900000000, -0.0079057900000000, -0.0020188600000000 ] - [ -0.0030084000000000, -0.0054401000000000, -0.0025746000000000 ] - [ 0.0026412000000000, -0.0069693400000000, 0.0021378900000000 ] - [ 0.0027045200000000, -0.0067353900000000, 0.0022373600000000 ] - [ -0.0025862900000000, 0.0070965800000000, -0.0021780600000000 ] - [ -0.0028342800000000, 0.0064757000000000, -0.0020363800000000 ] - [ 0.0031221400000000, 0.0069419900000000, 0.0020938400000000 ] - [ 0.0025176300000000, 0.0066600700000000, 0.0020792900000000 ] - [ -0.0030957100000000, -0.0072979400000000, -0.0023431400000000 ] - [ -0.0024540300000000, -0.0063881200000000, -0.0022962500000000 ] - [ 0.0026672900000000, -0.0069475700000000, 0.0022940200000000 ] - [ 0.0026960000000000, -0.0067297900000000, 0.0021358700000000 ] - [ -0.0123605900000000, 0.0916096500000000, 0.0002868900000000 ] - [ -0.0083798400000000, -0.0063061900000000, 0.0082235800000000 ] - [ -0.0063894300000000, -0.0026755500000000, 0.0036849300000000 ] - [ -0.0060244500000000, -0.0025986400000000, 0.0033835900000000 ] - [ -0.0042973300000000, 0.0003575300000000, -0.0059536900000000 ] - [ -0.0023675400000000, 0.0003581600000000, -0.0057410400000000 ] - [ 0.0015102000000000, -0.0001489400000000, 0.0041815900000000 ] - [ 0.0025881800000000, 0.0002057000000000, 0.0054024500000000 ] - [ 0.0051529200000000, -0.0104120700000000, -0.0029244100000000 ] - [ 0.0113880800000000, -0.0084535200000000, -0.0100932400000000 ] - [ 0.0042158900000000, -0.0018619100000000, 0.0027546400000000 ] - [ 0.0023358500000000, -0.0009699000000000, 0.0059261000000000 ] - [ -0.0026283600000000, -0.0005265800000000, -0.0056360900000000 ] - [ -0.0026528300000000, -0.0006822100000000, -0.0055457000000000 ] - [ 0.0062515400000000, 0.0027071800000000, -0.0036102400000000 ] - [ 0.0062680800000000, 0.0025783600000000, -0.0036146800000000 ] - [ -0.0080642500000000, 0.0050402900000000, 0.0086365200000000 ] - [ -0.0080746700000000, 0.0047643300000000, 0.0083951200000000 ] - [ 0.0082078900000000, -0.0049678200000000, -0.0085204900000000 ] - [ 0.0079204600000000, -0.0049630500000000, -0.0086451700000000 ] - [ 0.0067199700000000, 0.0027607400000000, -0.0094968700000000 ] - [ 0.0082099800000000, 0.0048656700000000, -0.0084360500000000 ] - [ -0.0056329400000000, 0.0019172600000000, 0.0041640700000000 ] - [ -0.0060012700000000, 0.0023384500000000, 0.0034432900000000 ] - [ -0.0082989200000000, -0.0048995600000000, 0.0084886600000000 ] - [ -0.0078673700000000, -0.0048907300000000, 0.0084454000000000 ] - [ -0.0057952500000000, -0.0019181000000000, 0.0045575900000000 ] - [ -0.0063325200000000, -0.0028150800000000, 0.0036549600000000 ] - [ -0.0009468300000000, -0.0061134600000000, -0.0052539400000000 ] - [ -0.0101685100000000, -0.0052023200000000, -0.0097495400000000 ] - [ 0.0026335100000000, 0.0005298500000000, 0.0056156600000000 ] - [ 0.0025957600000000, 0.0006881200000000, 0.0054804600000000 ] - [ 0.0040750400000000, -0.0037000300000000, -0.0034255800000000 ] - [ 0.0061942800000000, -0.0035442300000000, -0.0034941700000000 ] - [ 0.0028425400000000, -0.0005251900000000, 0.0058742400000000 ] - [ 0.0023464400000000, -0.0011770800000000, 0.0054591700000000 ] - [ -0.0026397800000000, -0.0005899300000000, -0.0056089700000000 ] - [ -0.0026084100000000, -0.0006357200000000, -0.0055793400000000 ] - [ 0.0062876400000000, 0.0026566200000000, -0.0036718500000000 ] - [ 0.0062404000000000, 0.0026373100000000, -0.0035258600000000 ] - [ -0.0080702100000000, 0.0047012300000000, 0.0082487200000000 ] - [ -0.0080440800000000, 0.0048877600000000, 0.0084833600000000 ] - [ 0.0080793400000000, -0.0046532100000000, -0.0083582200000000 ] - [ 0.0080589600000000, -0.0050251700000000, -0.0085289000000000 ] - [ 0.0081643200000000, 0.0053913500000000, -0.0087840700000000 ] - [ 0.0081138400000000, 0.0044977400000000, -0.0084407300000000 ] - [ -0.0062713800000000, 0.0027685300000000, 0.0037255900000000 ] - [ -0.0065444200000000, 0.0025305300000000, 0.0036971500000000 ]- atom: 65 displacement: [ -0.0035210613262065, 0.0000000000000000, 0.0093596008000926 ] forces: - [ -0.0011992300000000, 0.0026624000000000, 0.0032591700000000 ] - [ -0.0012988800000000, 0.0027322200000000, 0.0034686500000000 ] - [ -0.0115499100000000, -0.0050023900000000, 0.0195651200000000 ] - [ 0.0010060300000000, 0.0020224100000000, -0.0033939200000000 ] - [ -0.0017908500000000, -0.0001965000000000, -0.0008127500000000 ] - [ -0.0018372900000000, -0.0002237800000000, -0.0006343300000000 ] - [ 0.0017748000000000, 0.0001757600000000, 0.0005729100000000 ] - [ 0.0017941700000000, 0.0001461600000000, 0.0007380700000000 ] - [ 0.0007441700000000, 0.0002535900000000, -0.0011454000000000 ] - [ 0.0007576500000000, 0.0003369900000000, -0.0011234100000000 ] - [ 0.0007063400000000, -0.0008239500000000, -0.0030835800000000 ] - [ 0.0010610800000000, -0.0003901700000000, -0.0010387500000000 ] - [ 0.0011766200000000, -0.0027129000000000, -0.0034022300000000 ] - [ 0.0012171200000000, -0.0026680700000000, -0.0033646800000000 ] - [ 0.0020029800000000, 0.0125759200000000, 0.0371527500000000 ] - [ -0.0007121700000000, 0.0002507400000000, 0.0012309400000000 ] - [ 0.0019746500000000, -0.0000485600000000, 0.0008157000000000 ] - [ 0.0017261400000000, -0.0003787400000000, 0.0008463300000000 ] - [ -0.0006239000000000, -0.0000729000000000, 0.0012134300000000 ] - [ -0.0007204900000000, -0.0002701300000000, 0.0010549600000000 ] - [ -0.0013809800000000, -0.0029696100000000, 0.0029824900000000 ] - [ -0.0012864700000000, -0.0026884400000000, 0.0033170300000000 ] - [ -0.0021967800000000, -0.0011884600000000, 0.0001677500000000 ] - [ -0.0018121500000000, 0.0000859600000000, -0.0007267200000000 ] - [ -0.0010668600000000, 0.0027104200000000, 0.0032253400000000 ] - [ -0.0012176300000000, 0.0027056900000000, 0.0033196300000000 ] - [ 0.0012021000000000, 0.0026810900000000, -0.0033275300000000 ] - [ 0.0012545500000000, 0.0025745400000000, -0.0032340600000000 ] - [ -0.0020858200000000, -0.0000602800000000, -0.0006443800000000 ] - [ -0.0018179800000000, -0.0001393100000000, -0.0007803800000000 ] - [ 0.0018251300000000, 0.0001118500000000, 0.0007332300000000 ] - [ 0.0018069100000000, 0.0001751400000000, 0.0007423900000000 ] - [ 0.0007496900000000, 0.0003360600000000, -0.0011285200000000 ] - [ 0.0007421300000000, 0.0003030400000000, -0.0011299600000000 ] - [ 0.0002203200000000, -0.0004224100000000, -0.0008943100000000 ] - [ 0.0006532300000000, -0.0002615200000000, -0.0009911200000000 ] - [ 0.0011830500000000, -0.0025858000000000, -0.0033809900000000 ] - [ 0.0012170600000000, -0.0026605600000000, -0.0034511800000000 ] - [ -0.0007657100000000, 0.0003400200000000, 0.0011174900000000 ] - [ -0.0007667700000000, 0.0003449800000000, 0.0010981700000000 ] - [ -0.0007659100000000, 0.0009462000000000, -0.0001414100000000 ] - [ 0.0018906200000000, -0.0001618300000000, 0.0007633500000000 ] - [ -0.0008576900000000, -0.0005874600000000, 0.0008545300000000 ] - [ -0.0007756000000000, -0.0002903100000000, 0.0010441100000000 ] - [ -0.0011865200000000, -0.0025346700000000, 0.0031903000000000 ] - [ -0.0012239300000000, -0.0027105700000000, 0.0033212500000000 ] - [ -0.0017769800000000, 0.0000568400000000, -0.0007617300000000 ] - [ -0.0018308700000000, 0.0002474800000000, -0.0007782000000000 ] - [ -0.0028245200000000, 0.0072249100000000, -0.0023089600000000 ] - [ -0.0028412800000000, 0.0069560700000000, -0.0022359000000000 ] - [ 0.0033196900000000, 0.0074520300000000, 0.0021711300000000 ] - [ 0.0014525500000000, -0.0077192400000000, 0.0162771800000000 ] - [ -0.0029810900000000, -0.0075483900000000, -0.0017016000000000 ] - [ -0.0027570400000000, -0.0067595700000000, -0.0019439800000000 ] - [ 0.0026628000000000, -0.0068828100000000, 0.0021407700000000 ] - [ 0.0026384900000000, -0.0067968000000000, 0.0021272900000000 ] - [ -0.0026846500000000, 0.0069251500000000, -0.0022322400000000 ] - [ -0.0027805300000000, 0.0066469200000000, -0.0022382500000000 ] - [ 0.0031637100000000, 0.0071801600000000, 0.0026707700000000 ] - [ 0.0026819800000000, 0.0070603400000000, 0.0022928100000000 ] - [ -0.0031373600000000, -0.0077329900000000, -0.0019398500000000 ] - [ -0.0024744000000000, -0.0066710000000000, -0.0020242800000000 ] - [ 0.0027474300000000, -0.0068447800000000, 0.0021681900000000 ] - [ 0.0027162800000000, -0.0067331800000000, 0.0021636900000000 ] - [ 0.0099839800000000, 0.0003882400000000, -0.0722514700000000 ] - [ -0.0082852300000000, -0.0047749100000000, 0.0085735600000000 ] - [ -0.0062872600000000, -0.0026305700000000, 0.0035976900000000 ] - [ -0.0059626500000000, -0.0025740100000000, 0.0033681900000000 ] - [ -0.0044113400000000, 0.0005463000000000, -0.0061208500000000 ] - [ -0.0029263700000000, 0.0006888700000000, -0.0057135300000000 ] - [ 0.0006076500000000, -0.0009053800000000, 0.0095713800000000 ] - [ 0.0027599600000000, 0.0007881700000000, 0.0057781400000000 ] - [ 0.0053193200000000, -0.0058639500000000, -0.0020032600000000 ] - [ 0.0059972000000000, 0.0042230300000000, -0.0060917300000000 ] - [ 0.0025026800000000, 0.0015012200000000, 0.0085999600000000 ] - [ 0.0024459400000000, -0.0005678100000000, 0.0056811200000000 ] - [ -0.0026273100000000, -0.0005537900000000, -0.0055291600000000 ] - [ -0.0025516500000000, -0.0006251500000000, -0.0055341900000000 ] - [ 0.0061686700000000, 0.0026287200000000, -0.0036036000000000 ] - [ 0.0062143200000000, 0.0026098300000000, -0.0034236200000000 ] - [ -0.0079800700000000, 0.0050432600000000, 0.0087637800000000 ] - [ -0.0080569200000000, 0.0048207700000000, 0.0084791200000000 ] - [ 0.0080826000000000, -0.0050020700000000, -0.0084903200000000 ] - [ 0.0079786200000000, -0.0049829400000000, -0.0085288200000000 ] - [ 0.0085680100000000, 0.0053814100000000, -0.0078593200000000 ] - [ 0.0084384900000000, 0.0049120000000000, -0.0083850400000000 ] - [ -0.0045733700000000, 0.0021688000000000, 0.0066272900000000 ] - [ -0.0062362800000000, 0.0026126600000000, 0.0035348400000000 ] - [ -0.0080616200000000, -0.0047948500000000, 0.0084296200000000 ] - [ -0.0080868700000000, -0.0049868400000000, 0.0084185200000000 ] - [ -0.0049736800000000, -0.0024566400000000, 0.0052032100000000 ] - [ -0.0062570800000000, -0.0026926400000000, 0.0036003600000000 ] - [ -0.0024944300000000, -0.0000070800000000, -0.0061480500000000 ] - [ -0.0027311400000000, 0.0024503200000000, -0.0070383900000000 ] - [ 0.0026973200000000, 0.0006068400000000, 0.0056221000000000 ] - [ 0.0027187900000000, 0.0007002100000000, 0.0056005000000000 ] - [ 0.0050418500000000, -0.0024722200000000, -0.0047163400000000 ] - [ 0.0063534300000000, -0.0026780600000000, -0.0036070500000000 ] - [ 0.0027843500000000, -0.0006918100000000, 0.0055513400000000 ] - [ 0.0026483600000000, -0.0006125500000000, 0.0055617700000000 ] - [ -0.0026379900000000, -0.0006281700000000, -0.0054738200000000 ] - [ -0.0026111300000000, -0.0006201800000000, -0.0055638800000000 ] - [ 0.0062996600000000, 0.0026309100000000, -0.0034956600000000 ] - [ 0.0062704900000000, 0.0026512900000000, -0.0035035900000000 ] - [ -0.0080884100000000, 0.0046791700000000, 0.0087173000000000 ] - [ -0.0080858700000000, 0.0048943200000000, 0.0085012300000000 ] - [ 0.0080080000000000, -0.0047879700000000, -0.0083805800000000 ] - [ 0.0080883400000000, -0.0049432900000000, -0.0084534100000000 ] - [ 0.0071348800000000, 0.0052154000000000, -0.0081735800000000 ] - [ 0.0080408100000000, 0.0048749500000000, -0.0084741100000000 ] - [ -0.0059410300000000, 0.0027821100000000, 0.0034264600000000 ] - [ -0.0063272500000000, 0.0025710300000000, 0.0035435900000000 ]- atom: 65 displacement: [ 0.0035210613262065, 0.0000000000000000, -0.0093596008000926 ] forces: - [ -0.0012492900000000, 0.0026918700000000, 0.0034078800000000 ] - [ -0.0011468300000000, 0.0026175800000000, 0.0031966300000000 ] - [ 0.0146968100000000, 0.0110425700000000, -0.0272888500000000 ] - [ 0.0014478700000000, 0.0033366300000000, -0.0032717300000000 ] - [ -0.0018208100000000, -0.0001012600000000, -0.0007253500000000 ] - [ -0.0017737500000000, -0.0000816300000000, -0.0008974300000000 ] - [ 0.0018390400000000, 0.0001257400000000, 0.0009602100000000 ] - [ 0.0018133900000000, 0.0001544600000000, 0.0007963100000000 ] - [ 0.0007604400000000, 0.0003959500000000, -0.0010149500000000 ] - [ 0.0007516400000000, 0.0003108000000000, -0.0010386800000000 ] - [ 0.0007466300000000, 0.0001287700000000, 0.0009302500000000 ] - [ 0.0004379000000000, -0.0002518700000000, -0.0011266700000000 ] - [ 0.0012685600000000, -0.0026398400000000, -0.0032644600000000 ] - [ 0.0012346500000000, -0.0026849300000000, -0.0033038900000000 ] - [ -0.0032305400000000, -0.0113162300000000, -0.0335512100000000 ] - [ -0.0007940200000000, 0.0004041000000000, 0.0009301900000000 ] - [ 0.0016404500000000, -0.0002491500000000, 0.0007210100000000 ] - [ 0.0018825200000000, 0.0000759300000000, 0.0006881200000000 ] - [ -0.0008801200000000, -0.0005792700000000, 0.0009411000000000 ] - [ -0.0007871200000000, -0.0003771500000000, 0.0011075400000000 ] - [ -0.0010603500000000, -0.0023841100000000, 0.0036909500000000 ] - [ -0.0011627500000000, -0.0026663700000000, 0.0033471200000000 ] - [ -0.0014212900000000, 0.0014671900000000, -0.0016967700000000 ] - [ -0.0017987800000000, 0.0002144800000000, -0.0008072700000000 ] - [ -0.0013747300000000, 0.0026411100000000, 0.0034370800000000 ] - [ -0.0012315700000000, 0.0026494500000000, 0.0033463900000000 ] - [ 0.0012464500000000, 0.0026720600000000, -0.0033378900000000 ] - [ 0.0011948500000000, 0.0027800100000000, -0.0034308400000000 ] - [ -0.0015244100000000, -0.0002411300000000, -0.0008922000000000 ] - [ -0.0017916600000000, -0.0001597800000000, -0.0007546700000000 ] - [ 0.0017870800000000, 0.0001884600000000, 0.0008016400000000 ] - [ 0.0018038500000000, 0.0001233200000000, 0.0007907100000000 ] - [ 0.0007590200000000, 0.0003133000000000, -0.0010358300000000 ] - [ 0.0007646700000000, 0.0003457400000000, -0.0010288700000000 ] - [ 0.0012919500000000, -0.0002202900000000, -0.0012714700000000 ] - [ 0.0008563300000000, -0.0003899600000000, -0.0011665700000000 ] - [ 0.0012670400000000, -0.0027681300000000, -0.0032807400000000 ] - [ 0.0012345100000000, -0.0026943900000000, -0.0032153800000000 ] - [ -0.0007403300000000, 0.0003113900000000, 0.0010439300000000 ] - [ -0.0007405000000000, 0.0003068100000000, 0.0010626200000000 ] - [ 0.0045471700000000, -0.0012992100000000, 0.0016895100000000 ] - [ 0.0017175800000000, -0.0001407000000000, 0.0007682700000000 ] - [ -0.0006475400000000, -0.0000619700000000, 0.0013048300000000 ] - [ -0.0007330800000000, -0.0003568700000000, 0.0011172700000000 ] - [ -0.0012622100000000, -0.0028168200000000, 0.0034725300000000 ] - [ -0.0012264000000000, -0.0026409800000000, 0.0033438500000000 ] - [ -0.0018337300000000, 0.0002392900000000, -0.0007731000000000 ] - [ -0.0017789500000000, 0.0000511000000000, -0.0007567300000000 ] - [ -0.0025474300000000, 0.0064875600000000, -0.0020448600000000 ] - [ -0.0025260900000000, 0.0067614200000000, -0.0021067000000000 ] - [ 0.0020061300000000, 0.0062758600000000, 0.0021797400000000 ] - [ 0.0039506100000000, 0.0215774000000000, -0.0120028500000000 ] - [ -0.0023761700000000, -0.0061697700000000, -0.0026651500000000 ] - [ -0.0026307100000000, -0.0069407200000000, -0.0024490500000000 ] - [ 0.0027109700000000, -0.0068285200000000, 0.0022311400000000 ] - [ 0.0027353000000000, -0.0069106300000000, 0.0022240900000000 ] - [ -0.0026691000000000, 0.0067925600000000, -0.0021055500000000 ] - [ -0.0025764000000000, 0.0070692300000000, -0.0020947500000000 ] - [ 0.0022065000000000, 0.0065287600000000, 0.0016641600000000 ] - [ 0.0026834900000000, 0.0066516000000000, 0.0020573500000000 ] - [ -0.0022499900000000, -0.0059988400000000, -0.0024275200000000 ] - [ -0.0028854700000000, -0.0070436000000000, -0.0023182700000000 ] - [ 0.0026096300000000, -0.0068694600000000, 0.0021776100000000 ] - [ 0.0026432300000000, -0.0069826600000000, 0.0021766900000000 ] - [ -0.0273844400000000, -0.0115101100000000, 0.0889184200000000 ] - [ -0.0078532500000000, -0.0050088800000000, 0.0083602900000000 ] - [ -0.0062527500000000, -0.0026552600000000, 0.0035324300000000 ] - [ -0.0065780100000000, -0.0027118300000000, 0.0037609100000000 ] - [ -0.0008395400000000, 0.0006888700000000, -0.0050460600000000 ] - [ -0.0023274200000000, 0.0005405000000000, -0.0054559900000000 ] - [ 0.0046773500000000, 0.0021287700000000, 0.0014970000000000 ] - [ 0.0025027200000000, 0.0004406300000000, 0.0053961400000000 ] - [ 0.0072295800000000, 0.0005887800000000, -0.0051537000000000 ] - [ 0.0065899700000000, -0.0095647700000000, -0.0010780300000000 ] - [ 0.0027554900000000, -0.0026844500000000, 0.0026094200000000 ] - [ 0.0028232100000000, -0.0006558700000000, 0.0054947900000000 ] - [ -0.0026340000000000, -0.0006756400000000, -0.0056425600000000 ] - [ -0.0027071000000000, -0.0006071800000000, -0.0056397200000000 ] - [ 0.0063712100000000, 0.0026562200000000, -0.0035282800000000 ] - [ 0.0063309400000000, 0.0026772200000000, -0.0037099600000000 ] - [ -0.0081663400000000, 0.0047333400000000, 0.0081702200000000 ] - [ -0.0080901400000000, 0.0049542300000000, 0.0084534700000000 ] - [ 0.0080660500000000, -0.0047784200000000, -0.0084435800000000 ] - [ 0.0081676800000000, -0.0047887500000000, -0.0084053700000000 ] - [ 0.0075797900000000, 0.0043933400000000, -0.0090751500000000 ] - [ 0.0077098900000000, 0.0048687600000000, -0.0085415000000000 ] - [ -0.0079337200000000, 0.0031029500000000, 0.0005690200000000 ] - [ -0.0063042800000000, 0.0026712300000000, 0.0035937200000000 ] - [ -0.0080854200000000, -0.0049804000000000, 0.0085061000000000 ] - [ -0.0080614300000000, -0.0047962000000000, 0.0085162100000000 ] - [ -0.0075837800000000, -0.0028241600000000, 0.0019256500000000 ] - [ -0.0062870500000000, -0.0025941000000000, 0.0035332600000000 ] - [ -0.0027484500000000, 0.0012460400000000, -0.0050103600000000 ] - [ -0.0025059300000000, -0.0011960800000000, -0.0041139700000000 ] - [ 0.0025566500000000, 0.0006249000000000, 0.0055491700000000 ] - [ 0.0025420400000000, 0.0005300700000000, 0.0055711800000000 ] - [ 0.0075027400000000, -0.0028231700000000, -0.0024118500000000 ] - [ 0.0061849700000000, -0.0026045100000000, -0.0035208400000000 ] - [ 0.0024739300000000, -0.0005407300000000, 0.0056235600000000 ] - [ 0.0026074000000000, -0.0006207700000000, 0.0056105900000000 ] - [ -0.0026188700000000, -0.0006046000000000, -0.0056984600000000 ] - [ -0.0026503900000000, -0.0006104900000000, -0.0056113000000000 ] - [ 0.0062437000000000, 0.0026562100000000, -0.0036389300000000 ] - [ 0.0062715500000000, 0.0026342900000000, -0.0036290800000000 ] - [ -0.0080575800000000, 0.0050929900000000, 0.0082143300000000 ] - [ -0.0080605900000000, 0.0048833900000000, 0.0084311100000000 ] - [ 0.0081396000000000, -0.0049858200000000, -0.0085549400000000 ] - [ 0.0080588500000000, -0.0048377400000000, -0.0084814500000000 ] - [ 0.0089869300000000, 0.0045656600000000, -0.0087481800000000 ] - [ 0.0081065000000000, 0.0048909700000000, -0.0084580800000000 ] - [ -0.0065917000000000, 0.0025064000000000, 0.0037062800000000 ] - [ -0.0062206800000000, 0.0027179500000000, 0.0035936200000000 ]- atom: 67 displacement: [ 0.0099999954645696, 0.0000000000000000, -0.0000095241056341 ] forces: - [ -0.0014875100000000, 0.0026727200000000, 0.0033719400000000 ] - [ -0.0012594000000000, 0.0027063800000000, 0.0033193100000000 ] - [ 0.0016067100000000, 0.0027293900000000, -0.0033761400000000 ] - [ 0.0012517800000000, 0.0027003600000000, -0.0032818800000000 ] - [ 0.0278216200000000, -0.0076869700000000, 0.0090724500000000 ] - [ -0.0017434100000000, -0.0004631800000000, -0.0007928200000000 ] - [ 0.0018501000000000, 0.0000966900000000, 0.0007736300000000 ] - [ 0.0021833900000000, 0.0005219200000000, 0.0002130800000000 ] - [ 0.0010297300000000, 0.0003325000000000, -0.0010228200000000 ] - [ 0.0008666300000000, 0.0004023500000000, -0.0007464500000000 ] - [ 0.0007056200000000, -0.0003710600000000, -0.0009014000000000 ] - [ 0.0007893500000000, -0.0003622100000000, -0.0010730900000000 ] - [ 0.0012034300000000, -0.0026731300000000, -0.0033127300000000 ] - [ 0.0011732800000000, -0.0026320400000000, -0.0032539100000000 ] - [ -0.0007243100000000, 0.0002747600000000, 0.0011307500000000 ] - [ -0.0007341100000000, 0.0003424600000000, 0.0011358100000000 ] - [ 0.0006819000000000, 0.0000205600000000, 0.0020598400000000 ] - [ 0.0018436600000000, -0.0003132300000000, 0.0007193400000000 ] - [ -0.0000281400000000, 0.0015716600000000, 0.0056087000000000 ] - [ -0.0004948700000000, -0.0004450200000000, 0.0010475200000000 ] - [ -0.0011904100000000, -0.0026812600000000, 0.0035119900000000 ] - [ -0.0012014400000000, -0.0026459300000000, 0.0034283300000000 ] - [ -0.0017897400000000, 0.0001533000000000, -0.0007613900000000 ] - [ -0.0017789900000000, 0.0002104200000000, -0.0006323800000000 ] - [ 0.0001366900000000, -0.0000853200000000, 0.0048569100000000 ] - [ -0.0007283600000000, 0.0020207900000000, 0.0029664900000000 ] - [ 0.0013232300000000, 0.0029975600000000, -0.0034394300000000 ] - [ 0.0012513100000000, 0.0026434900000000, -0.0033638600000000 ] - [ -0.0018844300000000, 0.0006262400000000, -0.0010952000000000 ] - [ -0.0018925200000000, -0.0003426700000000, -0.0009099800000000 ] - [ 0.0016737000000000, 0.0001080700000000, 0.0006452200000000 ] - [ 0.0018075000000000, 0.0002061800000000, 0.0007662700000000 ] - [ 0.0007944400000000, 0.0004219400000000, -0.0010732300000000 ] - [ 0.0007328500000000, 0.0003103300000000, -0.0011464500000000 ] - [ 0.0007270200000000, -0.0003072000000000, -0.0011092900000000 ] - [ 0.0007129600000000, -0.0002464000000000, -0.0012028300000000 ] - [ 0.0014467800000000, -0.0028632300000000, -0.0033005600000000 ] - [ 0.0012739000000000, -0.0027223300000000, -0.0032347800000000 ] - [ -0.0008930800000000, 0.0002650800000000, 0.0009746400000000 ] - [ -0.0007727600000000, 0.0003114900000000, 0.0010779700000000 ] - [ 0.0017619100000000, -0.0001607900000000, 0.0007372000000000 ] - [ 0.0017122700000000, -0.0001282100000000, 0.0006812700000000 ] - [ -0.0009590300000000, -0.0002377000000000, 0.0010598000000000 ] - [ -0.0011914800000000, -0.0011809800000000, 0.0011605200000000 ] - [ -0.0012369300000000, -0.0026847400000000, 0.0033373900000000 ] - [ -0.0012299900000000, -0.0026836000000000, 0.0033245100000000 ] - [ -0.0018275400000000, 0.0000979900000000, -0.0006952800000000 ] - [ -0.0018132800000000, 0.0001476500000000, -0.0007447700000000 ] - [ -0.0042601500000000, 0.0080151700000000, -0.0027051500000000 ] - [ -0.0038807500000000, 0.0059474500000000, -0.0023691600000000 ] - [ 0.0026021000000000, 0.0076528100000000, 0.0015574700000000 ] - [ 0.0026600200000000, 0.0067788000000000, 0.0021495400000000 ] - [ -0.0027176400000000, -0.0069138200000000, -0.0020616300000000 ] - [ -0.0027009100000000, -0.0066774900000000, -0.0017713300000000 ] - [ 0.0024245600000000, -0.0065643100000000, 0.0025309600000000 ] - [ 0.0024548500000000, -0.0070977300000000, 0.0020793200000000 ] - [ 0.0255400400000000, 0.0120525200000000, -0.0341953200000000 ] - [ -0.0027136700000000, 0.0068264400000000, -0.0025517500000000 ] - [ 0.0030251300000000, 0.0072839600000000, 0.0023429600000000 ] - [ 0.0029246000000000, 0.0067915800000000, 0.0021808300000000 ] - [ -0.0027551300000000, -0.0069034400000000, -0.0021358300000000 ] - [ -0.0027113500000000, -0.0068198900000000, -0.0021975500000000 ] - [ 0.0027225700000000, -0.0072063000000000, 0.0019149100000000 ] - [ 0.0028485600000000, -0.0064058500000000, 0.0024761700000000 ] - [ -0.0080757100000000, -0.0047674100000000, 0.0084458000000000 ] - [ -0.0081604200000000, -0.0051365600000000, 0.0087614900000000 ] - [ -0.0896995600000000, -0.0044733200000000, 0.0262020100000000 ] - [ -0.0063597900000000, -0.0024268700000000, 0.0037478300000000 ] - [ -0.0031570200000000, 0.0008360600000000, -0.0068001000000000 ] - [ -0.0028836600000000, 0.0008573000000000, -0.0055651400000000 ] - [ 0.0053842700000000, 0.0022175700000000, 0.0062630600000000 ] - [ 0.0057404600000000, -0.0011788700000000, 0.0069297500000000 ] - [ 0.0099236800000000, -0.0026844400000000, -0.0078722500000000 ] - [ 0.0062717200000000, -0.0026152300000000, -0.0035540800000000 ] - [ 0.0026271100000000, -0.0005216800000000, 0.0055604000000000 ] - [ 0.0026093600000000, -0.0006342600000000, 0.0055656900000000 ] - [ -0.0024538600000000, -0.0007686700000000, -0.0060451600000000 ] - [ -0.0025565200000000, -0.0005163300000000, -0.0057863400000000 ] - [ 0.0062943700000000, 0.0026145800000000, -0.0035612500000000 ] - [ 0.0058877600000000, 0.0025963800000000, -0.0032766200000000 ] - [ -0.0080164500000000, 0.0046154700000000, 0.0084288200000000 ] - [ -0.0081491900000000, 0.0048885300000000, 0.0087866800000000 ] - [ 0.0116669900000000, -0.0071004300000000, -0.0084220400000000 ] - [ 0.0084801400000000, -0.0049605500000000, -0.0082261400000000 ] - [ 0.0080246700000000, 0.0049066800000000, -0.0085896300000000 ] - [ 0.0080607100000000, 0.0048948500000000, -0.0085323000000000 ] - [ -0.0062456300000000, 0.0026138900000000, 0.0034028600000000 ] - [ -0.0059813800000000, 0.0026005300000000, 0.0032097600000000 ] - [ -0.0082911500000000, -0.0053649600000000, 0.0097840100000000 ] - [ -0.0081131200000000, -0.0048187000000000, 0.0084664700000000 ] - [ -0.0058853600000000, -0.0029222200000000, 0.0035871300000000 ] - [ -0.0058827800000000, -0.0021113500000000, 0.0034707500000000 ] - [ -0.0022595700000000, 0.0006348000000000, -0.0057287700000000 ] - [ -0.0025557400000000, 0.0006265800000000, -0.0055126900000000 ] - [ 0.0151368000000000, 0.0017901700000000, 0.0009942100000000 ] - [ 0.0026555100000000, 0.0010367200000000, 0.0056400600000000 ] - [ 0.0063608200000000, -0.0026778600000000, -0.0035469200000000 ] - [ 0.0063686100000000, -0.0026711400000000, -0.0032045900000000 ] - [ 0.0026153800000000, -0.0006037400000000, 0.0055730300000000 ] - [ 0.0025270500000000, -0.0006483300000000, 0.0055352100000000 ] - [ -0.0026342900000000, -0.0005541300000000, -0.0055567300000000 ] - [ -0.0026014400000000, -0.0006143600000000, -0.0055403800000000 ] - [ 0.0064746600000000, 0.0026623800000000, -0.0038195600000000 ] - [ 0.0064310600000000, 0.0026689700000000, -0.0036303200000000 ] - [ -0.0083121700000000, 0.0055374200000000, 0.0101650900000000 ] - [ -0.0081521200000000, 0.0051581000000000, 0.0084713000000000 ] - [ 0.0081339800000000, -0.0060098900000000, -0.0094621500000000 ] - [ 0.0080099900000000, 0.0002105100000000, -0.0088206600000000 ] - [ 0.0080892800000000, 0.0049219300000000, -0.0084605100000000 ] - [ 0.0080811800000000, 0.0048819100000000, -0.0084337000000000 ] - [ -0.0061534000000000, 0.0026290600000000, 0.0036531100000000 ] - [ -0.0062380600000000, 0.0026459700000000, 0.0035489200000000 ]- atom: 67 displacement: [ -0.0099999954645696, 0.0000000000000000, 0.0000095241056341 ] forces: - [ -0.0009693200000000, 0.0026779300000000, 0.0032894900000000 ] - [ -0.0011887800000000, 0.0026462300000000, 0.0033481300000000 ] - [ 0.0008361200000000, 0.0026167400000000, -0.0032847900000000 ] - [ 0.0011957300000000, 0.0026533500000000, -0.0033807800000000 ] - [ -0.0328970600000000, 0.0078863000000000, -0.0111084600000000 ] - [ -0.0018697700000000, 0.0001636100000000, -0.0007395300000000 ] - [ 0.0017615100000000, 0.0002011500000000, 0.0007596500000000 ] - [ 0.0014223300000000, -0.0002288600000000, 0.0013284300000000 ] - [ 0.0004792800000000, 0.0003200500000000, -0.0011375900000000 ] - [ 0.0006396000000000, 0.0002491900000000, -0.0014115400000000 ] - [ 0.0008007300000000, -0.0002787500000000, -0.0012591800000000 ] - [ 0.0007160000000000, -0.0002865200000000, -0.0010863200000000 ] - [ 0.0012454500000000, -0.0026809900000000, -0.0033519600000000 ] - [ 0.0012742600000000, -0.0027203800000000, -0.0034124600000000 ] - [ -0.0007821100000000, 0.0003789200000000, 0.0010294100000000 ] - [ -0.0007742700000000, 0.0003095700000000, 0.0010261700000000 ] - [ 0.0029299700000000, -0.0003194300000000, -0.0005139700000000 ] - [ 0.0017661300000000, 0.0000121500000000, 0.0008131100000000 ] - [ -0.0014494000000000, -0.0022735200000000, -0.0034966100000000 ] - [ -0.0010049700000000, -0.0002076300000000, 0.0011099800000000 ] - [ -0.0012577600000000, -0.0026689700000000, 0.0031524000000000 ] - [ -0.0012482200000000, -0.0027056900000000, 0.0032388000000000 ] - [ -0.0018233900000000, 0.0001436700000000, -0.0007717700000000 ] - [ -0.0018311100000000, 0.0000877300000000, -0.0009030800000000 ] - [ -0.0026418400000000, 0.0054600400000000, 0.0017688000000000 ] - [ -0.0017187800000000, 0.0033333000000000, 0.0036993100000000 ] - [ 0.0011136300000000, 0.0023665000000000, -0.0032275100000000 ] - [ 0.0011981800000000, 0.0027070600000000, -0.0033031300000000 ] - [ -0.0017213700000000, -0.0009193900000000, -0.0004445500000000 ] - [ -0.0017211300000000, 0.0000424000000000, -0.0006242800000000 ] - [ 0.0019364800000000, 0.0001901800000000, 0.0008861900000000 ] - [ 0.0018038200000000, 0.0000944100000000, 0.0007652500000000 ] - [ 0.0007114900000000, 0.0002292000000000, -0.0010906600000000 ] - [ 0.0007738800000000, 0.0003410900000000, -0.0010169100000000 ] - [ 0.0007808300000000, -0.0003449200000000, -0.0010503100000000 ] - [ 0.0007946100000000, -0.0004050000000000, -0.0009558000000000 ] - [ 0.0010022900000000, -0.0024901600000000, -0.0033647700000000 ] - [ 0.0011738600000000, -0.0026300000000000, -0.0034315900000000 ] - [ -0.0006158100000000, 0.0003868200000000, 0.0011885800000000 ] - [ -0.0007342100000000, 0.0003388200000000, 0.0010844800000000 ] - [ 0.0018520300000000, -0.0001374000000000, 0.0007970400000000 ] - [ 0.0019008700000000, -0.0001683800000000, 0.0008550300000000 ] - [ -0.0005478600000000, -0.0004120200000000, 0.0010999500000000 ] - [ -0.0003091500000000, 0.0005149500000000, 0.0010066800000000 ] - [ -0.0012117100000000, -0.0026671900000000, 0.0033297400000000 ] - [ -0.0012184200000000, -0.0026688100000000, 0.0033402700000000 ] - [ -0.0017846700000000, 0.0002020700000000, -0.0008375300000000 ] - [ -0.0017966200000000, 0.0001502600000000, -0.0007866800000000 ] - [ -0.0011063600000000, 0.0056925700000000, -0.0016611400000000 ] - [ -0.0014925900000000, 0.0077772700000000, -0.0019790600000000 ] - [ 0.0027455200000000, 0.0060636700000000, 0.0027964300000000 ] - [ 0.0027056000000000, 0.0069404400000000, 0.0022017500000000 ] - [ -0.0026401500000000, -0.0068001500000000, -0.0022887000000000 ] - [ -0.0026659600000000, -0.0070364700000000, -0.0025926600000000 ] - [ 0.0029456600000000, -0.0071401600000000, 0.0018432400000000 ] - [ 0.0029057100000000, -0.0066200500000000, 0.0022664300000000 ] - [ -0.0303121000000000, 0.0020000600000000, 0.0288258100000000 ] - [ -0.0026530000000000, 0.0068866200000000, -0.0017954600000000 ] - [ 0.0023485200000000, 0.0064193600000000, 0.0020316100000000 ] - [ 0.0024400800000000, 0.0069207000000000, 0.0021683600000000 ] - [ -0.0026153800000000, -0.0068057300000000, -0.0022283600000000 ] - [ -0.0026535900000000, -0.0068951600000000, -0.0021457100000000 ] - [ 0.0026443300000000, -0.0065053400000000, 0.0024357700000000 ] - [ 0.0025187500000000, -0.0073049800000000, 0.0018618300000000 ] - [ -0.0080706500000000, -0.0050180200000000, 0.0084870200000000 ] - [ -0.0079870600000000, -0.0046421200000000, 0.0081689000000000 ] - [ 0.0779644200000000, -0.0017374200000000, -0.0173417200000000 ] - [ -0.0061857400000000, -0.0028605000000000, 0.0033878100000000 ] - [ -0.0020948000000000, 0.0004185900000000, -0.0043792500000000 ] - [ -0.0023843600000000, 0.0003596800000000, -0.0056214100000000 ] - [ -0.0001320300000000, -0.0010047300000000, 0.0049126100000000 ] - [ -0.0004986600000000, 0.0024382600000000, 0.0042355100000000 ] - [ 0.0025886000000000, -0.0026022100000000, 0.0008038700000000 ] - [ 0.0062626200000000, -0.0026686000000000, -0.0035716200000000 ] - [ 0.0026307200000000, -0.0007094700000000, 0.0056150300000000 ] - [ 0.0026389700000000, -0.0005986500000000, 0.0056027500000000 ] - [ -0.0028070600000000, -0.0004620800000000, -0.0051333300000000 ] - [ -0.0026988800000000, -0.0007144800000000, -0.0053863200000000 ] - [ 0.0062466500000000, 0.0026700400000000, -0.0035721500000000 ] - [ 0.0066524800000000, 0.0026893600000000, -0.0038623900000000 ] - [ -0.0081323200000000, 0.0051570100000000, 0.0085014400000000 ] - [ -0.0079972400000000, 0.0048924500000000, 0.0081494900000000 ] - [ 0.0043981900000000, -0.0026871000000000, -0.0085295200000000 ] - [ 0.0076660500000000, -0.0048093700000000, -0.0087067300000000 ] - [ 0.0081224000000000, 0.0048692700000000, -0.0083387300000000 ] - [ 0.0080873600000000, 0.0048740600000000, -0.0083991700000000 ] - [ -0.0063018100000000, 0.0026745900000000, 0.0037371500000000 ] - [ -0.0065604400000000, 0.0026839600000000, 0.0039317900000000 ] - [ -0.0078766200000000, -0.0044239200000000, 0.0071559400000000 ] - [ -0.0080337600000000, -0.0049467200000000, 0.0084651600000000 ] - [ -0.0066526400000000, -0.0023628800000000, 0.0035444200000000 ] - [ -0.0066552700000000, -0.0031690900000000, 0.0036668300000000 ] - [ -0.0030022700000000, 0.0005963200000000, -0.0054420300000000 ] - [ -0.0026919900000000, 0.0006068500000000, -0.0056549100000000 ] - [ -0.0096219000000000, -0.0005261100000000, 0.0100290400000000 ] - [ 0.0026039000000000, 0.0001973100000000, 0.0055338700000000 ] - [ 0.0061795900000000, -0.0026052900000000, -0.0035880600000000 ] - [ 0.0061838700000000, -0.0026152600000000, -0.0039356800000000 ] - [ 0.0026502800000000, -0.0006248000000000, 0.0056036000000000 ] - [ 0.0027312300000000, -0.0005825200000000, 0.0056395100000000 ] - [ -0.0026240400000000, -0.0006766900000000, -0.0056165100000000 ] - [ -0.0026578800000000, -0.0006162400000000, -0.0056330400000000 ] - [ 0.0060698500000000, 0.0026257100000000, -0.0033200500000000 ] - [ 0.0061089300000000, 0.0026172400000000, -0.0035022300000000 ] - [ -0.0078261100000000, 0.0042383500000000, 0.0067607100000000 ] - [ -0.0079951200000000, 0.0046178200000000, 0.0084616100000000 ] - [ 0.0080088700000000, -0.0037390400000000, -0.0074681000000000 ] - [ 0.0081511800000000, -0.0099578900000000, -0.0081423600000000 ] - [ 0.0080579500000000, 0.0048539100000000, -0.0084709400000000 ] - [ 0.0080648300000000, 0.0049043400000000, -0.0084997800000000 ] - [ -0.0063895600000000, 0.0026565500000000, 0.0034813500000000 ] - [ -0.0062971400000000, 0.0026371800000000, 0.0035753300000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0014174500000000, 0.0028463500000000, 0.0033659500000000 ] - [ -0.0012184000000000, 0.0025533700000000, 0.0033789800000000 ] - [ 0.0016854700000000, 0.0027517400000000, -0.0033722100000000 ] - [ 0.0013043700000000, 0.0026692400000000, -0.0035108300000000 ] - [ -0.0100378000000000, -0.0007413500000000, -0.0051802800000000 ] - [ -0.0017628000000000, -0.0004339500000000, -0.0007415100000000 ] - [ 0.0018544800000000, 0.0000564600000000, 0.0006956700000000 ] - [ 0.0019317400000000, 0.0003339900000000, 0.0004772900000000 ] - [ 0.0007762600000000, 0.0004597800000000, -0.0010267600000000 ] - [ 0.0010291300000000, 0.0007999400000000, -0.0006181200000000 ] - [ 0.0007114800000000, -0.0003871200000000, -0.0009559800000000 ] - [ 0.0008882600000000, -0.0004589300000000, -0.0010920800000000 ] - [ 0.0012137100000000, -0.0027041300000000, -0.0033188000000000 ] - [ 0.0012164100000000, -0.0026253000000000, -0.0033266300000000 ] - [ -0.0007446100000000, 0.0003390800000000, 0.0011085300000000 ] - [ -0.0007547400000000, 0.0003207100000000, 0.0011200000000000 ] - [ 0.0016563000000000, -0.0003721100000000, 0.0018365100000000 ] - [ 0.0017997300000000, -0.0003216300000000, 0.0007302400000000 ] - [ 0.0017364800000000, 0.0012779600000000, 0.0086149700000000 ] - [ -0.0005444400000000, -0.0007080600000000, 0.0011375900000000 ] - [ -0.0012102500000000, -0.0026764300000000, 0.0034080800000000 ] - [ -0.0011931800000000, -0.0026497200000000, 0.0033857100000000 ] - [ -0.0018110700000000, 0.0001309200000000, -0.0007667700000000 ] - [ -0.0018472000000000, 0.0001536100000000, -0.0006730100000000 ] - [ -0.0052178300000000, 0.0239664000000000, -0.0063979900000000 ] - [ -0.0012468400000000, 0.0019456900000000, 0.0027635200000000 ] - [ 0.0013001000000000, 0.0026456700000000, -0.0032995200000000 ] - [ 0.0012304000000000, 0.0026405800000000, -0.0032809700000000 ] - [ -0.0015967900000000, 0.0001724000000000, -0.0005072600000000 ] - [ -0.0020696500000000, -0.0009320100000000, -0.0013901900000000 ] - [ 0.0017998100000000, 0.0001517200000000, 0.0006243200000000 ] - [ 0.0018090200000000, 0.0001618100000000, 0.0007796600000000 ] - [ 0.0008045000000000, 0.0004648300000000, -0.0012124400000000 ] - [ 0.0007315000000000, 0.0003199700000000, -0.0010475400000000 ] - [ 0.0007632800000000, -0.0003512500000000, -0.0010614000000000 ] - [ 0.0007298200000000, -0.0002735300000000, -0.0011163800000000 ] - [ 0.0012873900000000, -0.0027093700000000, -0.0033692400000000 ] - [ 0.0013085600000000, -0.0027526400000000, -0.0032070400000000 ] - [ -0.0007437600000000, 0.0003500200000000, 0.0010698200000000 ] - [ -0.0007676100000000, 0.0003282700000000, 0.0010661300000000 ] - [ 0.0017743300000000, -0.0001542100000000, 0.0007995500000000 ] - [ 0.0017683400000000, -0.0001719000000000, 0.0007428300000000 ] - [ -0.0006678400000000, -0.0004652100000000, 0.0010692200000000 ] - [ -0.0009722700000000, -0.0001354200000000, 0.0010297100000000 ] - [ -0.0012198200000000, -0.0026867500000000, 0.0033193300000000 ] - [ -0.0012339300000000, -0.0026432200000000, 0.0033392300000000 ] - [ -0.0018329800000000, 0.0001452500000000, -0.0007562800000000 ] - [ -0.0018199300000000, 0.0001532000000000, -0.0007497000000000 ] - [ -0.0033040600000000, 0.0070785800000000, -0.0025190600000000 ] - [ -0.0013540600000000, 0.0070124900000000, -0.0015687100000000 ] - [ 0.0027340800000000, 0.0071654900000000, 0.0021841000000000 ] - [ 0.0026849300000000, 0.0068195100000000, 0.0021767200000000 ] - [ -0.0026635700000000, -0.0069549500000000, -0.0021043200000000 ] - [ -0.0026675200000000, -0.0067320600000000, -0.0021110400000000 ] - [ 0.0025687100000000, -0.0068549600000000, 0.0020260100000000 ] - [ 0.0024821500000000, -0.0068458800000000, 0.0022219900000000 ] - [ 0.0022016100000000, 0.0163104600000000, -0.0131429800000000 ] - [ -0.0037919600000000, 0.0051916200000000, -0.0006930400000000 ] - [ 0.0028653000000000, 0.0070826000000000, 0.0025909300000000 ] - [ 0.0024341400000000, 0.0067326000000000, 0.0022488500000000 ] - [ -0.0026527300000000, -0.0069029700000000, -0.0021525600000000 ] - [ -0.0027159000000000, -0.0068631400000000, -0.0022347600000000 ] - [ 0.0026326500000000, -0.0071142500000000, 0.0019008500000000 ] - [ 0.0028950100000000, -0.0060059000000000, 0.0017556700000000 ] - [ -0.0081094900000000, -0.0048568000000000, 0.0084646600000000 ] - [ -0.0080900700000000, -0.0049354100000000, 0.0085332700000000 ] - [ -0.0076758800000000, -0.0565403200000000, 0.0217215600000000 ] - [ -0.0060515100000000, -0.0031028700000000, 0.0031041800000000 ] - [ -0.0024157700000000, 0.0031670600000000, -0.0068876900000000 ] - [ -0.0025097600000000, 0.0015142400000000, -0.0047368200000000 ] - [ 0.0063289500000000, 0.0024084400000000, 0.0065158800000000 ] - [ -0.0003663500000000, 0.0038242500000000, 0.0045908200000000 ] - [ 0.0063193300000000, -0.0032725200000000, -0.0038985600000000 ] - [ 0.0062410900000000, -0.0026220200000000, -0.0036089600000000 ] - [ 0.0026122800000000, -0.0006148600000000, 0.0055888000000000 ] - [ 0.0026356900000000, -0.0006082100000000, 0.0056033800000000 ] - [ -0.0025860700000000, -0.0007250800000000, -0.0056481100000000 ] - [ -0.0024048100000000, -0.0003435500000000, -0.0059666200000000 ] - [ 0.0062467100000000, 0.0026195600000000, -0.0035372800000000 ] - [ 0.0062240700000000, 0.0026221300000000, -0.0036950100000000 ] - [ -0.0080841600000000, 0.0050022200000000, 0.0085401500000000 ] - [ -0.0079905200000000, 0.0047613900000000, 0.0083475700000000 ] - [ 0.0099004000000000, -0.0038418400000000, -0.0079679700000000 ] - [ 0.0077569000000000, -0.0039867600000000, -0.0085463900000000 ] - [ 0.0080800600000000, 0.0048234500000000, -0.0084770000000000 ] - [ 0.0080791500000000, 0.0049549300000000, -0.0084992200000000 ] - [ -0.0062426600000000, 0.0027560900000000, 0.0034704600000000 ] - [ -0.0062287000000000, 0.0026168000000000, 0.0033590200000000 ] - [ -0.0079104900000000, -0.0056098500000000, 0.0087220300000000 ] - [ -0.0080525800000000, -0.0047178200000000, 0.0084198000000000 ] - [ -0.0057447900000000, -0.0025282400000000, 0.0035099700000000 ] - [ -0.0065525200000000, -0.0025282600000000, 0.0035817400000000 ] - [ -0.0024649300000000, 0.0005679900000000, -0.0055943700000000 ] - [ -0.0026027000000000, 0.0006563100000000, -0.0056145600000000 ] - [ 0.0030631600000000, -0.0007416000000000, 0.0075073300000000 ] - [ 0.0021676900000000, 0.0018849800000000, 0.0054026800000000 ] - [ 0.0062963100000000, -0.0024721700000000, -0.0036625300000000 ] - [ 0.0063073300000000, -0.0024688100000000, -0.0035374300000000 ] - [ 0.0026292100000000, -0.0006011500000000, 0.0055948200000000 ] - [ 0.0025954700000000, -0.0006482500000000, 0.0055538900000000 ] - [ -0.0026438100000000, -0.0005722500000000, -0.0055207100000000 ] - [ -0.0027772700000000, -0.0006665400000000, -0.0057374200000000 ] - [ 0.0062888400000000, 0.0026229000000000, -0.0035540300000000 ] - [ 0.0062979700000000, 0.0026346200000000, -0.0035835900000000 ] - [ -0.0076860100000000, 0.0056149100000000, 0.0091096200000000 ] - [ -0.0081143000000000, 0.0051901100000000, 0.0084811000000000 ] - [ 0.0057369300000000, 0.0028775500000000, -0.0059250400000000 ] - [ 0.0123715500000000, 0.0008943200000000, -0.0142850100000000 ] - [ 0.0080837500000000, 0.0048942500000000, -0.0084532100000000 ] - [ 0.0080481400000000, 0.0048748700000000, -0.0084888600000000 ] - [ -0.0062579000000000, 0.0026554600000000, 0.0036686700000000 ] - [ -0.0062764400000000, 0.0026624200000000, 0.0035724700000000 ]- atom: 67 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0010336300000000, 0.0025062000000000, 0.0032983400000000 ] - [ -0.0012301700000000, 0.0027995900000000, 0.0032871100000000 ] - [ 0.0007582800000000, 0.0026025600000000, -0.0032915200000000 ] - [ 0.0011442100000000, 0.0026831500000000, -0.0031556000000000 ] - [ 0.0063938300000000, 0.0003341700000000, 0.0036379200000000 ] - [ -0.0018516600000000, 0.0001386600000000, -0.0007900900000000 ] - [ 0.0017572900000000, 0.0002424400000000, 0.0008376500000000 ] - [ 0.0016735400000000, -0.0000375500000000, 0.0010671700000000 ] - [ 0.0007283500000000, 0.0001939300000000, -0.0011393800000000 ] - [ 0.0004794400000000, -0.0001491100000000, -0.0015318000000000 ] - [ 0.0007916200000000, -0.0002584500000000, -0.0012094400000000 ] - [ 0.0006178600000000, -0.0001933700000000, -0.0010702600000000 ] - [ 0.0012344200000000, -0.0026503800000000, -0.0033470200000000 ] - [ 0.0012312100000000, -0.0027257500000000, -0.0033397300000000 ] - [ -0.0007632400000000, 0.0003120600000000, 0.0010509900000000 ] - [ -0.0007525600000000, 0.0003309000000000, 0.0010388500000000 ] - [ 0.0019519600000000, 0.0000573800000000, -0.0002955000000000 ] - [ 0.0018108700000000, 0.0000182500000000, 0.0008017900000000 ] - [ -0.0033498800000000, -0.0019851800000000, -0.0066869100000000 ] - [ -0.0009595200000000, 0.0000485900000000, 0.0010259700000000 ] - [ -0.0012378400000000, -0.0026754100000000, 0.0032575000000000 ] - [ -0.0012552100000000, -0.0027012300000000, 0.0032819400000000 ] - [ -0.0018005200000000, 0.0001683100000000, -0.0007681200000000 ] - [ -0.0017645700000000, 0.0001471400000000, -0.0008591300000000 ] - [ 0.0029453000000000, -0.0198162600000000, 0.0135068300000000 ] - [ -0.0012064300000000, 0.0034036200000000, 0.0038922900000000 ] - [ 0.0011420300000000, 0.0027055500000000, -0.0033708000000000 ] - [ 0.0012187200000000, 0.0027087900000000, -0.0033875900000000 ] - [ -0.0020079900000000, -0.0004690000000000, -0.0010280100000000 ] - [ -0.0015512500000000, 0.0006275000000000, -0.0001513000000000 ] - [ 0.0018122900000000, 0.0001484900000000, 0.0009087300000000 ] - [ 0.0018023100000000, 0.0001372800000000, 0.0007549300000000 ] - [ 0.0007018300000000, 0.0001867800000000, -0.0009469700000000 ] - [ 0.0007763500000000, 0.0003294500000000, -0.0011128100000000 ] - [ 0.0007445000000000, -0.0003019300000000, -0.0011004600000000 ] - [ 0.0007771300000000, -0.0003765900000000, -0.0010467000000000 ] - [ 0.0011589100000000, -0.0026441000000000, -0.0032969200000000 ] - [ 0.0011391400000000, -0.0026009200000000, -0.0034593900000000 ] - [ -0.0007637400000000, 0.0003022800000000, 0.0010909300000000 ] - [ -0.0007394600000000, 0.0003223300000000, 0.0010935500000000 ] - [ 0.0018391000000000, -0.0001434000000000, 0.0007303800000000 ] - [ 0.0018433000000000, -0.0001274400000000, 0.0007893300000000 ] - [ -0.0008399500000000, -0.0001855300000000, 0.0010929800000000 ] - [ -0.0005352300000000, -0.0005131000000000, 0.0011329500000000 ] - [ -0.0012284200000000, -0.0026653300000000, 0.0033465800000000 ] - [ -0.0012149700000000, -0.0027066700000000, 0.0033284400000000 ] - [ -0.0017791200000000, 0.0001536600000000, -0.0007765600000000 ] - [ -0.0017930500000000, 0.0001451800000000, -0.0007835600000000 ] - [ -0.0020601500000000, 0.0066264300000000, -0.0018223400000000 ] - [ -0.0039968200000000, 0.0067161400000000, -0.0027464500000000 ] - [ 0.0026279200000000, 0.0065517600000000, 0.0021438000000000 ] - [ 0.0026724300000000, 0.0068951800000000, 0.0021590700000000 ] - [ -0.0026883500000000, -0.0067683700000000, -0.0022288400000000 ] - [ -0.0026918800000000, -0.0069807900000000, -0.0022284300000000 ] - [ 0.0027940500000000, -0.0068570100000000, 0.0023172700000000 ] - [ 0.0028883700000000, -0.0068631200000000, 0.0021330900000000 ] - [ -0.0075742800000000, -0.0027165600000000, 0.0088199700000000 ] - [ -0.0015508500000000, 0.0085096400000000, -0.0036689500000000 ] - [ 0.0025159300000000, 0.0066376100000000, 0.0017576200000000 ] - [ 0.0029300500000000, 0.0069787600000000, 0.0020968700000000 ] - [ -0.0027154900000000, -0.0068098600000000, -0.0021876300000000 ] - [ -0.0026484600000000, -0.0068509600000000, -0.0021119500000000 ] - [ 0.0027256100000000, -0.0066054400000000, 0.0024426700000000 ] - [ 0.0024681000000000, -0.0077009700000000, 0.0025961800000000 ] - [ -0.0080380400000000, -0.0049248000000000, 0.0084661200000000 ] - [ -0.0080579400000000, -0.0048423100000000, 0.0083991500000000 ] - [ -0.0049770700000000, 0.0527729300000000, -0.0146808100000000 ] - [ -0.0064879900000000, -0.0021854800000000, 0.0040382900000000 ] - [ -0.0028625100000000, -0.0019771600000000, -0.0042567200000000 ] - [ -0.0027474100000000, -0.0002851000000000, -0.0064274900000000 ] - [ -0.0011181100000000, -0.0012108300000000, 0.0046481400000000 ] - [ 0.0056088500000000, -0.0025721200000000, 0.0065808700000000 ] - [ 0.0062402300000000, -0.0020095900000000, -0.0032445300000000 ] - [ 0.0062952100000000, -0.0026603200000000, -0.0035192700000000 ] - [ 0.0026466000000000, -0.0006150200000000, 0.0055845200000000 ] - [ 0.0026233300000000, -0.0006220200000000, 0.0055697200000000 ] - [ -0.0026692500000000, -0.0005046100000000, -0.0055222200000000 ] - [ -0.0028549900000000, -0.0008846300000000, -0.0052127300000000 ] - [ 0.0062984600000000, 0.0026676000000000, -0.0035975200000000 ] - [ 0.0063157600000000, 0.0026642400000000, -0.0034485100000000 ] - [ -0.0080651100000000, 0.0047784100000000, 0.0083922000000000 ] - [ -0.0081552300000000, 0.0050134300000000, 0.0085832300000000 ] - [ 0.0062527900000000, -0.0059432500000000, -0.0089655000000000 ] - [ 0.0083881300000000, -0.0057890800000000, -0.0083881100000000 ] - [ 0.0080674700000000, 0.0049515900000000, -0.0084554600000000 ] - [ 0.0080683600000000, 0.0048204200000000, -0.0084342400000000 ] - [ -0.0063007300000000, 0.0025300300000000, 0.0036644200000000 ] - [ -0.0063113600000000, 0.0026672800000000, 0.0037776400000000 ] - [ -0.0082395500000000, -0.0041593200000000, 0.0082056700000000 ] - [ -0.0080931000000000, -0.0050562500000000, 0.0085109000000000 ] - [ -0.0068022800000000, -0.0027562700000000, 0.0036266000000000 ] - [ -0.0059889800000000, -0.0027555700000000, 0.0035495000000000 ] - [ -0.0027941000000000, 0.0006629600000000, -0.0055795600000000 ] - [ -0.0026479400000000, 0.0005769200000000, -0.0055557700000000 ] - [ 0.0021870000000000, 0.0019782400000000, 0.0036598500000000 ] - [ 0.0030899200000000, -0.0006503400000000, 0.0057729900000000 ] - [ 0.0062442600000000, -0.0028161300000000, -0.0034759000000000 ] - [ 0.0062349700000000, -0.0028138700000000, -0.0035963400000000 ] - [ 0.0026303900000000, -0.0006286300000000, 0.0055787400000000 ] - [ 0.0026610000000000, -0.0005832300000000, 0.0056181200000000 ] - [ -0.0026158900000000, -0.0006569500000000, -0.0056541300000000 ] - [ -0.0024831100000000, -0.0005639100000000, -0.0054385200000000 ] - [ 0.0062497000000000, 0.0026618400000000, -0.0035779800000000 ] - [ 0.0062453200000000, 0.0026530600000000, -0.0035540000000000 ] - [ -0.0084666000000000, 0.0041504700000000, 0.0078184900000000 ] - [ -0.0080349600000000, 0.0045874100000000, 0.0084513000000000 ] - [ 0.0104530100000000, -0.0127314700000000, -0.0110462200000000 ] - [ 0.0038873100000000, -0.0105624200000000, -0.0027466900000000 ] - [ 0.0080633900000000, 0.0048806300000000, -0.0084802400000000 ] - [ 0.0080986500000000, 0.0049004000000000, -0.0084444600000000 ] - [ -0.0062841200000000, 0.0026298000000000, 0.0034653700000000 ] - [ -0.0062653000000000, 0.0026231500000000, 0.0035615800000000 ]- atom: 67 displacement: [ -0.0035210613262065, 0.0000000000000000, 0.0093596008000926 ] forces: - [ -0.0007604400000000, 0.0026150000000000, 0.0034611900000000 ] - [ -0.0011945200000000, 0.0026855400000000, 0.0034160100000000 ] - [ 0.0010227900000000, 0.0027111700000000, -0.0031482100000000 ] - [ 0.0012060000000000, 0.0026092400000000, -0.0032958100000000 ] - [ -0.0016507900000000, -0.0023597700000000, 0.0009146900000000 ] - [ -0.0019009700000000, 0.0001469300000000, -0.0006688200000000 ] - [ 0.0018023300000000, 0.0002053100000000, 0.0007218500000000 ] - [ 0.0015767000000000, -0.0004225500000000, 0.0013504200000000 ] - [ 0.0005225600000000, 0.0002072000000000, -0.0009121000000000 ] - [ 0.0007592600000000, 0.0002743800000000, -0.0013575000000000 ] - [ 0.0008337400000000, -0.0003625600000000, -0.0013904400000000 ] - [ 0.0008981200000000, -0.0003852300000000, -0.0011439100000000 ] - [ 0.0012322200000000, -0.0026753800000000, -0.0034203300000000 ] - [ 0.0012617200000000, -0.0026811500000000, -0.0034486900000000 ] - [ -0.0007709100000000, 0.0003469100000000, 0.0009719200000000 ] - [ -0.0007556300000000, 0.0003549500000000, 0.0009655800000000 ] - [ 0.0021428500000000, 0.0005273700000000, -0.0001524200000000 ] - [ 0.0017719900000000, 0.0003442700000000, 0.0009914900000000 ] - [ 0.0022469400000000, 0.0037819800000000, 0.0040223900000000 ] - [ -0.0010105700000000, -0.0002324300000000, 0.0012921200000000 ] - [ -0.0012527300000000, -0.0026420200000000, 0.0030170900000000 ] - [ -0.0012374300000000, -0.0026760800000000, 0.0032044700000000 ] - [ -0.0018216200000000, 0.0001647700000000, -0.0008379100000000 ] - [ -0.0017993800000000, 0.0001693900000000, -0.0010087800000000 ] - [ -0.0016455100000000, 0.0043117700000000, 0.0003408900000000 ] - [ -0.0018816200000000, 0.0035072200000000, 0.0039064000000000 ] - [ 0.0007397100000000, 0.0031591200000000, -0.0032472100000000 ] - [ 0.0012118700000000, 0.0027742400000000, -0.0032193500000000 ] - [ -0.0015456200000000, -0.0006181600000000, -0.0006149600000000 ] - [ -0.0016195700000000, 0.0000806500000000, -0.0004318900000000 ] - [ 0.0017723800000000, -0.0000127800000000, 0.0006467300000000 ] - [ 0.0017767900000000, 0.0001521400000000, 0.0007228900000000 ] - [ 0.0006652300000000, 0.0002124800000000, -0.0009747000000000 ] - [ 0.0007780500000000, 0.0002858500000000, -0.0010154900000000 ] - [ 0.0007433600000000, -0.0003194000000000, -0.0011190100000000 ] - [ 0.0007018100000000, -0.0005695000000000, -0.0010575400000000 ] - [ 0.0012425100000000, -0.0027879900000000, -0.0035239800000000 ] - [ 0.0011861100000000, -0.0025155900000000, -0.0034957900000000 ] - [ -0.0005917400000000, 0.0002026600000000, 0.0007861400000000 ] - [ -0.0007213800000000, 0.0003492300000000, 0.0010184300000000 ] - [ 0.0018364500000000, -0.0001549300000000, 0.0008252300000000 ] - [ 0.0018731400000000, -0.0001618800000000, 0.0008483500000000 ] - [ -0.0005919500000000, -0.0003467300000000, 0.0011688300000000 ] - [ -0.0003832000000000, -0.0002795400000000, 0.0011749900000000 ] - [ -0.0012300400000000, -0.0026598800000000, 0.0032550600000000 ] - [ -0.0012274000000000, -0.0027045700000000, 0.0032064500000000 ] - [ -0.0018101000000000, 0.0001595900000000, -0.0009142400000000 ] - [ -0.0018121600000000, 0.0001713100000000, -0.0008400500000000 ] - [ -0.0021142800000000, 0.0065108800000000, -0.0019782900000000 ] - [ -0.0020046200000000, 0.0072237000000000, -0.0022348400000000 ] - [ 0.0030276800000000, 0.0056709000000000, 0.0023573200000000 ] - [ 0.0027064000000000, 0.0069526000000000, 0.0021085800000000 ] - [ -0.0025459500000000, -0.0068147100000000, -0.0025170800000000 ] - [ -0.0025579200000000, -0.0070964800000000, -0.0025945300000000 ] - [ 0.0034260600000000, -0.0071327500000000, 0.0025534200000000 ] - [ 0.0029129400000000, -0.0067137100000000, 0.0022293600000000 ] - [ -0.0409844600000000, -0.0064700800000000, 0.0615249200000000 ] - [ -0.0028108300000000, 0.0065215200000000, -0.0025197100000000 ] - [ 0.0018159100000000, 0.0066464700000000, 0.0022416100000000 ] - [ 0.0020755600000000, 0.0069872300000000, 0.0020586100000000 ] - [ -0.0027010700000000, -0.0068769600000000, -0.0023185200000000 ] - [ -0.0026925100000000, -0.0069659000000000, -0.0021842300000000 ] - [ 0.0026968200000000, -0.0067487500000000, 0.0023243000000000 ] - [ 0.0014583300000000, -0.0067621400000000, 0.0026980800000000 ] - [ -0.0080348900000000, -0.0050444100000000, 0.0085195700000000 ] - [ -0.0079915400000000, -0.0046336600000000, 0.0081831300000000 ] - [ 0.0424975300000000, 0.0143914100000000, -0.0703457700000000 ] - [ -0.0060735700000000, -0.0031516600000000, 0.0033438500000000 ] - [ -0.0025662000000000, -0.0017989700000000, -0.0025737000000000 ] - [ -0.0022363300000000, 0.0018711300000000, -0.0045122100000000 ] - [ 0.0018038200000000, 0.0004283600000000, 0.0056224000000000 ] - [ 0.0019076800000000, 0.0004622300000000, 0.0048033100000000 ] - [ 0.0008835300000000, -0.0023206400000000, 0.0011495500000000 ] - [ 0.0062822400000000, -0.0026113700000000, -0.0035827000000000 ] - [ 0.0026111100000000, -0.0006927200000000, 0.0058806400000000 ] - [ 0.0026789500000000, -0.0005862600000000, 0.0056883500000000 ] - [ -0.0033218400000000, -0.0000848600000000, -0.0047677300000000 ] - [ -0.0027685800000000, -0.0007096400000000, -0.0054164300000000 ] - [ 0.0062649900000000, 0.0026814000000000, -0.0035540400000000 ] - [ 0.0066752900000000, 0.0025484900000000, -0.0033582800000000 ] - [ -0.0082349600000000, 0.0050991100000000, 0.0084019200000000 ] - [ -0.0078909500000000, 0.0050461300000000, 0.0082735700000000 ] - [ 0.0074149300000000, -0.0039956900000000, -0.0094140200000000 ] - [ 0.0078700800000000, -0.0047898800000000, -0.0086124700000000 ] - [ 0.0081444300000000, 0.0049205300000000, -0.0084412400000000 ] - [ 0.0080649900000000, 0.0049288900000000, -0.0083037800000000 ] - [ -0.0064351600000000, 0.0027453800000000, 0.0040335500000000 ] - [ -0.0067150100000000, 0.0028561000000000, 0.0039329100000000 ] - [ -0.0060645300000000, -0.0056425700000000, 0.0103706200000000 ] - [ -0.0080112500000000, -0.0049944300000000, 0.0085179900000000 ] - [ -0.0064931500000000, -0.0025350000000000, 0.0035115000000000 ] - [ -0.0063919100000000, -0.0028826900000000, 0.0035557600000000 ] - [ -0.0032078800000000, 0.0006832800000000, -0.0056110200000000 ] - [ -0.0026744300000000, 0.0005878900000000, -0.0056159500000000 ] - [ -0.0036532300000000, 0.0011844900000000, 0.0016929300000000 ] - [ 0.0025603300000000, 0.0001946700000000, 0.0055491900000000 ] - [ 0.0065847400000000, -0.0026587300000000, -0.0038809300000000 ] - [ 0.0062559400000000, -0.0025461200000000, -0.0039984300000000 ] - [ 0.0026549200000000, -0.0005961100000000, 0.0056937700000000 ] - [ 0.0027701600000000, -0.0006080800000000, 0.0057067200000000 ] - [ -0.0025949700000000, -0.0006624300000000, -0.0055795500000000 ] - [ -0.0024585100000000, -0.0006192200000000, -0.0053872000000000 ] - [ 0.0059672000000000, 0.0026489400000000, -0.0035567100000000 ] - [ 0.0061531400000000, 0.0026210600000000, -0.0034461900000000 ] - [ -0.0072331600000000, 0.0052371900000000, 0.0111580300000000 ] - [ -0.0080213800000000, 0.0046833100000000, 0.0084488800000000 ] - [ 0.0070675800000000, -0.0038544700000000, -0.0068921300000000 ] - [ 0.0079437300000000, -0.0126948200000000, -0.0109076300000000 ] - [ 0.0081049100000000, 0.0048385600000000, -0.0083915700000000 ] - [ 0.0081359600000000, 0.0049910200000000, -0.0083829800000000 ] - [ -0.0062297200000000, 0.0025525000000000, 0.0040802500000000 ] - [ -0.0062923900000000, 0.0026380100000000, 0.0036747800000000 ]- atom: 67 displacement: [ 0.0035210613262065, 0.0000000000000000, -0.0093596008000926 ] forces: - [ -0.0016968300000000, 0.0027361700000000, 0.0032041700000000 ] - [ -0.0012531400000000, 0.0026670400000000, 0.0032511600000000 ] - [ 0.0014238500000000, 0.0026345000000000, -0.0035133700000000 ] - [ 0.0012425000000000, 0.0027424600000000, -0.0033683300000000 ] - [ -0.0018948200000000, 0.0020670300000000, -0.0024077200000000 ] - [ -0.0017098300000000, -0.0004521100000000, -0.0008614100000000 ] - [ 0.0018106300000000, 0.0000931100000000, 0.0008077100000000 ] - [ 0.0020239200000000, 0.0007101200000000, 0.0002082000000000 ] - [ 0.0009904300000000, 0.0004438900000000, -0.0012603300000000 ] - [ 0.0007462200000000, 0.0003763200000000, -0.0007995900000000 ] - [ 0.0006668700000000, -0.0002979100000000, -0.0007676600000000 ] - [ 0.0006099400000000, -0.0002676300000000, -0.0010186000000000 ] - [ 0.0012150100000000, -0.0026780600000000, -0.0032472700000000 ] - [ 0.0011850100000000, -0.0026694500000000, -0.0032192300000000 ] - [ -0.0007367200000000, 0.0003056700000000, 0.0011908000000000 ] - [ -0.0007518000000000, 0.0002968100000000, 0.0011969400000000 ] - [ 0.0014604100000000, -0.0008064600000000, 0.0017553700000000 ] - [ 0.0018409100000000, -0.0006421800000000, 0.0005406400000000 ] - [ -0.0038547000000000, -0.0045947300000000, -0.0019142900000000 ] - [ -0.0004864700000000, -0.0004236000000000, 0.0008687300000000 ] - [ -0.0011942500000000, -0.0027093700000000, 0.0036547800000000 ] - [ -0.0012104300000000, -0.0026762400000000, 0.0034644600000000 ] - [ -0.0017902800000000, 0.0001335500000000, -0.0006923300000000 ] - [ -0.0018103200000000, 0.0001299700000000, -0.0005216500000000 ] - [ -0.0007976700000000, 0.0010198800000000, 0.0062647200000000 ] - [ -0.0005581500000000, 0.0018356300000000, 0.0027547100000000 ] - [ 0.0017195200000000, 0.0021898700000000, -0.0034235300000000 ] - [ 0.0012349500000000, 0.0025767000000000, -0.0034476400000000 ] - [ -0.0020707000000000, 0.0003349300000000, -0.0009134200000000 ] - [ -0.0019987000000000, -0.0003848300000000, -0.0011004500000000 ] - [ 0.0018391800000000, 0.0003121200000000, 0.0008819300000000 ] - [ 0.0018355500000000, 0.0001470800000000, 0.0008072500000000 ] - [ 0.0008402500000000, 0.0004394900000000, -0.0011902900000000 ] - [ 0.0007280800000000, 0.0003638900000000, -0.0011482200000000 ] - [ 0.0007628900000000, -0.0003329500000000, -0.0010439500000000 ] - [ 0.0008051200000000, -0.0000825300000000, -0.0011066700000000 ] - [ 0.0012048500000000, -0.0025649200000000, -0.0031442500000000 ] - [ 0.0012611200000000, -0.0028400700000000, -0.0031706300000000 ] - [ -0.0009141700000000, 0.0004476900000000, 0.0013757100000000 ] - [ -0.0007853700000000, 0.0003021600000000, 0.0011425000000000 ] - [ 0.0017748300000000, -0.0001420100000000, 0.0007049300000000 ] - [ 0.0017380800000000, -0.0001385200000000, 0.0006815400000000 ] - [ -0.0009184100000000, -0.0003047100000000, 0.0009932600000000 ] - [ -0.0011262900000000, -0.0003739200000000, 0.0009917000000000 ] - [ -0.0012178300000000, -0.0026915900000000, 0.0034133100000000 ] - [ -0.0012203200000000, -0.0026458800000000, 0.0034628800000000 ] - [ -0.0018028800000000, 0.0001395200000000, -0.0006150500000000 ] - [ -0.0018007300000000, 0.0001269100000000, -0.0006893500000000 ] - [ -0.0032702600000000, 0.0072188300000000, -0.0023723400000000 ] - [ -0.0033675500000000, 0.0064841100000000, -0.0021097900000000 ] - [ 0.0023099400000000, 0.0080445700000000, 0.0020055800000000 ] - [ 0.0026632900000000, 0.0067569800000000, 0.0022394400000000 ] - [ -0.0028198600000000, -0.0068960400000000, -0.0018357000000000 ] - [ -0.0028011300000000, -0.0066153500000000, -0.0017546000000000 ] - [ 0.0019288500000000, -0.0065751900000000, 0.0017875300000000 ] - [ 0.0024466300000000, -0.0070108300000000, 0.0021073200000000 ] - [ 0.0377177300000000, 0.0211651600000000, -0.0682751700000000 ] - [ -0.0025577900000000, 0.0071744000000000, -0.0018025900000000 ] - [ 0.0035414800000000, 0.0070620400000000, 0.0021027400000000 ] - [ 0.0032875200000000, 0.0067268800000000, 0.0022876300000000 ] - [ -0.0026586000000000, -0.0068366300000000, -0.0020237300000000 ] - [ -0.0026711300000000, -0.0067460400000000, -0.0021652100000000 ] - [ 0.0026628700000000, -0.0069707900000000, 0.0020073100000000 ] - [ 0.0039119500000000, -0.0069423300000000, 0.0016341500000000 ] - [ -0.0081126100000000, -0.0047322100000000, 0.0084085900000000 ] - [ -0.0081558400000000, -0.0051470100000000, 0.0087444600000000 ] - [ -0.0571595500000000, -0.0206376000000000, 0.0797518800000000 ] - [ -0.0064632300000000, -0.0021244600000000, 0.0037869800000000 ] - [ -0.0026911100000000, 0.0030231900000000, -0.0085669000000000 ] - [ -0.0030234800000000, -0.0006114200000000, -0.0066460600000000 ] - [ 0.0034975500000000, 0.0008318800000000, 0.0055494300000000 ] - [ 0.0033850700000000, 0.0007474600000000, 0.0063858600000000 ] - [ 0.0115787400000000, -0.0029631200000000, -0.0082532500000000 ] - [ 0.0062580000000000, -0.0026718300000000, -0.0035555200000000 ] - [ 0.0026430100000000, -0.0005370200000000, 0.0052932900000000 ] - [ 0.0025752300000000, -0.0006440400000000, 0.0054833500000000 ] - [ -0.0019299200000000, -0.0011557200000000, -0.0064130400000000 ] - [ -0.0024822500000000, -0.0005219400000000, -0.0057540800000000 ] - [ 0.0062748200000000, 0.0026023300000000, -0.0035811900000000 ] - [ 0.0058543500000000, 0.0027415700000000, -0.0037876200000000 ] - [ -0.0079125500000000, 0.0046733500000000, 0.0085296300000000 ] - [ -0.0082536300000000, 0.0047434400000000, 0.0086589300000000 ] - [ 0.0087507400000000, -0.0058103700000000, -0.0075268100000000 ] - [ 0.0082807800000000, -0.0049826300000000, -0.0083146500000000 ] - [ 0.0080049300000000, 0.0048546600000000, -0.0084914300000000 ] - [ 0.0080828600000000, 0.0048481900000000, -0.0086253300000000 ] - [ -0.0061069600000000, 0.0025399500000000, 0.0031059300000000 ] - [ -0.0058291500000000, 0.0024296500000000, 0.0032083600000000 ] - [ -0.0100506800000000, -0.0041370600000000, 0.0065729300000000 ] - [ -0.0081361500000000, -0.0047817100000000, 0.0084120800000000 ] - [ -0.0060395800000000, -0.0027543300000000, 0.0036277000000000 ] - [ -0.0061530000000000, -0.0023985000000000, 0.0035829900000000 ] - [ -0.0020470000000000, 0.0005480800000000, -0.0055578900000000 ] - [ -0.0025815000000000, 0.0006426300000000, -0.0055577200000000 ] - [ 0.0090095200000000, 0.0000408500000000, 0.0095021000000000 ] - [ 0.0026907200000000, 0.0010486900000000, 0.0056206800000000 ] - [ 0.0059561800000000, -0.0026270700000000, -0.0032574900000000 ] - [ 0.0062827100000000, -0.0027390300000000, -0.0031369100000000 ] - [ 0.0026038000000000, -0.0006329700000000, 0.0054829300000000 ] - [ 0.0024882100000000, -0.0006229400000000, 0.0054681500000000 ] - [ -0.0026613300000000, -0.0005664900000000, -0.0055925700000000 ] - [ -0.0027999500000000, -0.0006105600000000, -0.0057895500000000 ] - [ 0.0065738400000000, 0.0026350800000000, -0.0035829100000000 ] - [ 0.0063824700000000, 0.0026639800000000, -0.0036864200000000 ] - [ -0.0089232400000000, 0.0045515200000000, 0.0057313800000000 ] - [ -0.0081277900000000, 0.0050991300000000, 0.0084840700000000 ] - [ 0.0090608300000000, -0.0058727000000000, -0.0100044500000000 ] - [ 0.0082239000000000, 0.0030167200000000, -0.0060043100000000 ] - [ 0.0080427300000000, 0.0049403900000000, -0.0085387200000000 ] - [ 0.0080125200000000, 0.0047891800000000, -0.0085483300000000 ] - [ -0.0063095200000000, 0.0027309200000000, 0.0030562100000000 ] - [ -0.0062467800000000, 0.0026472700000000, 0.0034605500000000 ]- atom: 69 displacement: [ 0.0099999954645696, 0.0000000000000000, -0.0000095241056341 ] forces: - [ -0.0013395100000000, 0.0026470000000000, 0.0033852200000000 ] - [ -0.0013338000000000, 0.0027546800000000, 0.0033417100000000 ] - [ 0.0013482400000000, 0.0036422900000000, -0.0023746000000000 ] - [ 0.0013976100000000, 0.0022124800000000, -0.0033727500000000 ] - [ -0.0017301600000000, -0.0001697900000000, -0.0009419100000000 ] - [ -0.0018485600000000, -0.0003825500000000, -0.0009476500000000 ] - [ 0.0017643300000000, 0.0001328300000000, 0.0008069700000000 ] - [ 0.0017860100000000, 0.0001351700000000, 0.0007961600000000 ] - [ 0.0007723000000000, 0.0002335800000000, -0.0010135600000000 ] - [ 0.0007257600000000, 0.0003064000000000, -0.0011060800000000 ] - [ 0.0119171100000000, -0.0125601700000000, -0.0148106400000000 ] - [ 0.0008231400000000, -0.0005872600000000, -0.0008911100000000 ] - [ 0.0012415700000000, -0.0026744900000000, -0.0033597300000000 ] - [ 0.0012266800000000, -0.0026784200000000, -0.0033621800000000 ] - [ -0.0006923700000000, 0.0003810200000000, 0.0010291900000000 ] - [ -0.0007918400000000, 0.0002733700000000, 0.0011862300000000 ] - [ 0.0024487000000000, -0.0012264000000000, 0.0009699100000000 ] - [ -0.0001715500000000, -0.0007793600000000, -0.0000396400000000 ] - [ -0.0006655900000000, -0.0003101500000000, 0.0011616100000000 ] - [ -0.0007775100000000, -0.0003954200000000, 0.0010124100000000 ] - [ -0.0012530900000000, -0.0026928200000000, 0.0034843800000000 ] - [ -0.0012271500000000, -0.0026519100000000, 0.0033287300000000 ] - [ -0.0019980700000000, 0.0002231900000000, -0.0008003700000000 ] - [ -0.0018848200000000, 0.0001762600000000, -0.0008339400000000 ] - [ 0.0014637500000000, 0.0068541400000000, -0.0031428800000000 ] - [ -0.0011672100000000, 0.0026276900000000, 0.0033665400000000 ] - [ 0.0010496700000000, 0.0023407800000000, -0.0032237800000000 ] - [ 0.0015210800000000, 0.0032682200000000, -0.0032464400000000 ] - [ -0.0016487400000000, -0.0000082600000000, -0.0003804600000000 ] - [ -0.0018136600000000, -0.0001227000000000, -0.0007226000000000 ] - [ 0.0018046300000000, 0.0001585500000000, 0.0006882300000000 ] - [ 0.0018096000000000, 0.0001327800000000, 0.0007409000000000 ] - [ 0.0007642800000000, 0.0003330500000000, -0.0011393300000000 ] - [ 0.0007653900000000, 0.0003468500000000, -0.0011098100000000 ] - [ 0.0008040900000000, -0.0003170500000000, -0.0013205200000000 ] - [ 0.0002920800000000, -0.0006491700000000, -0.0010946400000000 ] - [ 0.0012894500000000, -0.0026610400000000, -0.0032978700000000 ] - [ 0.0012166100000000, -0.0026985700000000, -0.0033531200000000 ] - [ -0.0005731500000000, 0.0003565300000000, 0.0006879900000000 ] - [ -0.0006085600000000, 0.0003954000000000, 0.0010959500000000 ] - [ 0.0006343800000000, -0.0005265900000000, 0.0000573700000000 ] - [ 0.0016597600000000, -0.0001900300000000, 0.0007218500000000 ] - [ -0.0007749800000000, -0.0002749800000000, 0.0011125000000000 ] - [ -0.0008193600000000, -0.0003326600000000, 0.0010578700000000 ] - [ -0.0011739000000000, -0.0025741800000000, 0.0032711600000000 ] - [ -0.0012439700000000, -0.0027825100000000, 0.0032148300000000 ] - [ -0.0017622900000000, 0.0001560700000000, -0.0007614300000000 ] - [ -0.0017671000000000, 0.0000652100000000, -0.0007686800000000 ] - [ -0.0031951100000000, 0.0071602800000000, -0.0019861500000000 ] - [ -0.0027946500000000, 0.0068087600000000, -0.0022281100000000 ] - [ 0.0014109300000000, 0.0068885000000000, 0.0032932500000000 ] - [ 0.0019776200000000, 0.0065533500000000, 0.0026385700000000 ] - [ -0.0019897300000000, -0.0067964800000000, -0.0014652700000000 ] - [ -0.0024716100000000, -0.0065031400000000, -0.0025738900000000 ] - [ 0.0027083000000000, -0.0067729600000000, 0.0021107500000000 ] - [ 0.0026974800000000, -0.0068814200000000, 0.0021591100000000 ] - [ -0.0025079200000000, 0.0067934100000000, -0.0026873200000000 ] - [ -0.0024219500000000, 0.0071855700000000, -0.0025316000000000 ] - [ 0.0552004600000000, 0.0177707000000000, 0.0305358300000000 ] - [ 0.0030969000000000, 0.0074146600000000, 0.0022630000000000 ] - [ -0.0022247400000000, -0.0067326500000000, -0.0024967700000000 ] - [ -0.0026834400000000, -0.0070698400000000, -0.0022076000000000 ] - [ 0.0027512300000000, -0.0068138500000000, 0.0020819800000000 ] - [ 0.0026822800000000, -0.0068498000000000, 0.0021413200000000 ] - [ -0.0045790600000000, -0.0032277400000000, 0.0078873000000000 ] - [ -0.0078241100000000, -0.0051519500000000, 0.0082455900000000 ] - [ -0.0068060000000000, -0.0024194200000000, 0.0034369300000000 ] - [ -0.0065197900000000, -0.0025200400000000, 0.0038998200000000 ] - [ -0.0938274600000000, -0.0057680700000000, -0.0115004800000000 ] - [ -0.0030088000000000, 0.0006759600000000, -0.0058314000000000 ] - [ 0.0041232100000000, 0.0002552200000000, 0.0067486900000000 ] - [ 0.0026662300000000, 0.0006740100000000, 0.0056873800000000 ] - [ 0.0090201500000000, -0.0063437000000000, -0.0034439900000000 ] - [ 0.0093834700000000, 0.0003412000000000, -0.0031888800000000 ] - [ 0.0026823300000000, -0.0006131800000000, 0.0059057500000000 ] - [ 0.0028489800000000, -0.0005944600000000, 0.0055743400000000 ] - [ -0.0026186300000000, -0.0007050200000000, -0.0055315200000000 ] - [ -0.0026301200000000, -0.0006249500000000, -0.0055796700000000 ] - [ 0.0062724600000000, 0.0026270300000000, -0.0035847200000000 ] - [ 0.0062630600000000, 0.0026504300000000, -0.0035213800000000 ] - [ -0.0080504700000000, 0.0048807900000000, 0.0084643600000000 ] - [ -0.0080609300000000, 0.0049099200000000, 0.0084926000000000 ] - [ 0.0079890900000000, -0.0049219600000000, -0.0084052800000000 ] - [ 0.0080917900000000, -0.0048799300000000, -0.0083854700000000 ] - [ 0.0088375200000000, 0.0032869300000000, -0.0083239300000000 ] - [ 0.0078862300000000, 0.0051769100000000, -0.0087388100000000 ] - [ -0.0060970500000000, 0.0026009600000000, 0.0028904600000000 ] - [ -0.0061960500000000, 0.0024148600000000, 0.0034339500000000 ] - [ -0.0082667800000000, 0.0026438300000000, 0.0082747700000000 ] - [ -0.0061460900000000, -0.0065655700000000, 0.0093270200000000 ] - [ -0.0058986000000000, -0.0024800500000000, 0.0030830100000000 ] - [ -0.0061995000000000, -0.0026202900000000, 0.0035429100000000 ] - [ -0.0016556600000000, 0.0008470700000000, -0.0053680800000000 ] - [ -0.0016604600000000, 0.0006520800000000, -0.0054081300000000 ] - [ 0.0026563800000000, 0.0007813900000000, 0.0056607900000000 ] - [ 0.0026598800000000, 0.0005194600000000, 0.0055957300000000 ] - [ 0.0188026900000000, -0.0030620900000000, -0.0056611500000000 ] - [ 0.0062888400000000, -0.0021750900000000, -0.0036189400000000 ] - [ 0.0023027200000000, -0.0008447900000000, 0.0055028500000000 ] - [ 0.0025216300000000, -0.0005552800000000, 0.0056512500000000 ] - [ -0.0026241700000000, -0.0006724500000000, -0.0055719600000000 ] - [ -0.0026178400000000, -0.0006031200000000, -0.0055583300000000 ] - [ 0.0061650600000000, 0.0026090600000000, -0.0034525800000000 ] - [ 0.0062584800000000, 0.0026440900000000, -0.0035464900000000 ] - [ -0.0081051900000000, 0.0048868700000000, 0.0084579700000000 ] - [ -0.0080708900000000, 0.0048655400000000, 0.0085507300000000 ] - [ 0.0079562100000000, -0.0060130200000000, -0.0106823200000000 ] - [ 0.0079787700000000, -0.0049300800000000, -0.0083657600000000 ] - [ 0.0083919500000000, 0.0046754800000000, -0.0081831200000000 ] - [ 0.0082517400000000, 0.0051607500000000, -0.0083759000000000 ] - [ -0.0062436100000000, 0.0027915800000000, 0.0037603600000000 ] - [ -0.0062869400000000, 0.0026587300000000, 0.0036046600000000 ]- atom: 69 displacement: [ -0.0099999954645696, 0.0000000000000000, 0.0000095241056341 ] forces: - [ -0.0011080700000000, 0.0027061400000000, 0.0032802000000000 ] - [ -0.0011146100000000, 0.0025997200000000, 0.0033215800000000 ] - [ 0.0011188700000000, 0.0016776500000000, -0.0042975600000000 ] - [ 0.0010502500000000, 0.0031393000000000, -0.0032926400000000 ] - [ -0.0018851100000000, -0.0001282100000000, -0.0005919500000000 ] - [ -0.0017672800000000, 0.0000843700000000, -0.0005857800000000 ] - [ 0.0018484600000000, 0.0001674500000000, 0.0007265300000000 ] - [ 0.0018236500000000, 0.0001634900000000, 0.0007376700000000 ] - [ 0.0007323900000000, 0.0004189800000000, -0.0011480600000000 ] - [ 0.0007821000000000, 0.0003422600000000, -0.0010568100000000 ] - [ -0.0107454800000000, 0.0124097800000000, 0.0130933900000000 ] - [ 0.0006789500000000, -0.0000680200000000, -0.0012679800000000 ] - [ 0.0012056300000000, -0.0026776200000000, -0.0033057600000000 ] - [ 0.0012226300000000, -0.0026748500000000, -0.0033037900000000 ] - [ -0.0008210900000000, 0.0002671700000000, 0.0011357600000000 ] - [ -0.0007149900000000, 0.0003778000000000, 0.0009720900000000 ] - [ 0.0011693500000000, 0.0009126500000000, 0.0005689000000000 ] - [ 0.0038075100000000, 0.0004873800000000, 0.0015979300000000 ] - [ -0.0008426800000000, -0.0003400400000000, 0.0009933600000000 ] - [ -0.0007324000000000, -0.0002549900000000, 0.0011477900000000 ] - [ -0.0011983300000000, -0.0026608800000000, 0.0031820100000000 ] - [ -0.0012211000000000, -0.0026984800000000, 0.0033360600000000 ] - [ -0.0016152000000000, 0.0000765300000000, -0.0007354100000000 ] - [ -0.0017298300000000, 0.0001219900000000, -0.0006999300000000 ] - [ -0.0039916700000000, -0.0014936200000000, 0.0098980500000000 ] - [ -0.0012812000000000, 0.0027237500000000, 0.0032997500000000 ] - [ 0.0013956900000000, 0.0030042400000000, -0.0034396500000000 ] - [ 0.0009325600000000, 0.0020882900000000, -0.0034158500000000 ] - [ -0.0019640500000000, -0.0002906300000000, -0.0011495200000000 ] - [ -0.0017960700000000, -0.0001771600000000, -0.0008113400000000 ] - [ 0.0018092700000000, 0.0001416200000000, 0.0008447300000000 ] - [ 0.0018026200000000, 0.0001651900000000, 0.0007918200000000 ] - [ 0.0007434700000000, 0.0003168100000000, -0.0010219900000000 ] - [ 0.0007403300000000, 0.0003023200000000, -0.0010494500000000 ] - [ 0.0006977700000000, -0.0003239700000000, -0.0008473500000000 ] - [ 0.0012048200000000, -0.0000108600000000, -0.0010663500000000 ] - [ 0.0011568600000000, -0.0026897500000000, -0.0033680500000000 ] - [ 0.0012314000000000, -0.0026545900000000, -0.0033140600000000 ] - [ -0.0009332100000000, 0.0002961700000000, 0.0014644100000000 ] - [ -0.0008984600000000, 0.0002571000000000, 0.0010631000000000 ] - [ 0.0029783300000000, 0.0002203000000000, 0.0014524400000000 ] - [ 0.0019521400000000, -0.0001068600000000, 0.0008097500000000 ] - [ -0.0007306500000000, -0.0003752800000000, 0.0010476800000000 ] - [ -0.0006888800000000, -0.0003169000000000, 0.0011025500000000 ] - [ -0.0012739300000000, -0.0027770000000000, 0.0033928900000000 ] - [ -0.0012047700000000, -0.0025689600000000, 0.0034503900000000 ] - [ -0.0018469700000000, 0.0001383000000000, -0.0007763700000000 ] - [ -0.0018454000000000, 0.0002329900000000, -0.0007685200000000 ] - [ -0.0021741100000000, 0.0065402100000000, -0.0023754600000000 ] - [ -0.0025654100000000, 0.0069072100000000, -0.0021154500000000 ] - [ 0.0039421000000000, 0.0068311000000000, 0.0010541300000000 ] - [ 0.0033945900000000, 0.0071544700000000, 0.0017173400000000 ] - [ -0.0033763900000000, -0.0069157800000000, -0.0028871300000000 ] - [ -0.0028926100000000, -0.0071895600000000, -0.0017847400000000 ] - [ 0.0026641900000000, -0.0069380700000000, 0.0022517300000000 ] - [ 0.0026610700000000, -0.0068335000000000, 0.0021822200000000 ] - [ -0.0028629300000000, 0.0069147100000000, -0.0016677700000000 ] - [ -0.0029461200000000, 0.0065258600000000, -0.0018340700000000 ] - [ -0.0476847100000000, -0.0032743200000000, -0.0249469700000000 ] - [ 0.0022739400000000, 0.0062898900000000, 0.0020967000000000 ] - [ -0.0031529800000000, -0.0069860700000000, -0.0018630000000000 ] - [ -0.0026759000000000, -0.0066429100000000, -0.0021322500000000 ] - [ 0.0026235500000000, -0.0068912300000000, 0.0022801400000000 ] - [ 0.0026926500000000, -0.0068622800000000, 0.0022181100000000 ] - [ -0.0116187600000000, -0.0065641300000000, 0.0090542300000000 ] - [ -0.0083215200000000, -0.0046254800000000, 0.0086883100000000 ] - [ -0.0057468600000000, -0.0028671400000000, 0.0037098700000000 ] - [ -0.0060239600000000, -0.0027526100000000, 0.0032518800000000 ] - [ 0.0865788900000000, 0.0055776000000000, -0.0014574200000000 ] - [ -0.0022460000000000, 0.0005561300000000, -0.0053374000000000 ] - [ 0.0011293800000000, 0.0009743800000000, 0.0044106600000000 ] - [ 0.0025931600000000, 0.0005567700000000, 0.0054880200000000 ] - [ 0.0035045100000000, 0.0011046700000000, -0.0037105600000000 ] - [ 0.0031365400000000, -0.0056362500000000, -0.0039522800000000 ] - [ 0.0025865100000000, -0.0006149300000000, 0.0052781800000000 ] - [ 0.0024183600000000, -0.0006323000000000, 0.0056020300000000 ] - [ -0.0026401400000000, -0.0005250400000000, -0.0056428300000000 ] - [ -0.0026278100000000, -0.0006056700000000, -0.0055955000000000 ] - [ 0.0062709000000000, 0.0026603900000000, -0.0035509300000000 ] - [ 0.0062785000000000, 0.0026354900000000, -0.0036131500000000 ] - [ -0.0080969000000000, 0.0048962200000000, 0.0084674000000000 ] - [ -0.0080875300000000, 0.0048672200000000, 0.0084392300000000 ] - [ 0.0081582900000000, -0.0048510500000000, -0.0085259200000000 ] - [ 0.0080543800000000, -0.0048972000000000, -0.0085477200000000 ] - [ 0.0073168700000000, 0.0064924000000000, -0.0086173700000000 ] - [ 0.0082605100000000, 0.0045939300000000, -0.0081941400000000 ] - [ -0.0064486000000000, 0.0026863800000000, 0.0042452300000000 ] - [ -0.0063428100000000, 0.0028663000000000, 0.0036931700000000 ] - [ -0.0078321500000000, -0.0123372700000000, 0.0086769700000000 ] - [ -0.0100182500000000, -0.0031786700000000, 0.0075963700000000 ] - [ -0.0066364200000000, -0.0028030900000000, 0.0040482700000000 ] - [ -0.0063423400000000, -0.0026648800000000, 0.0035915800000000 ] - [ -0.0035997700000000, 0.0003794100000000, -0.0058042500000000 ] - [ -0.0036015500000000, 0.0005738400000000, -0.0057669400000000 ] - [ 0.0025999400000000, 0.0004513300000000, 0.0055111600000000 ] - [ 0.0025999000000000, 0.0007113700000000, 0.0055788500000000 ] - [ -0.0059613100000000, -0.0021907200000000, -0.0014573300000000 ] - [ 0.0062469800000000, -0.0030943900000000, -0.0035060500000000 ] - [ 0.0029545700000000, -0.0003841800000000, 0.0056699100000000 ] - [ 0.0027311500000000, -0.0006761900000000, 0.0055185200000000 ] - [ -0.0026360300000000, -0.0005572000000000, -0.0056042100000000 ] - [ -0.0026411500000000, -0.0006274200000000, -0.0056173700000000 ] - [ 0.0063745000000000, 0.0026769100000000, -0.0036813700000000 ] - [ 0.0062815500000000, 0.0026420800000000, -0.0035867300000000 ] - [ -0.0080410400000000, 0.0048892900000000, 0.0084741000000000 ] - [ -0.0080767300000000, 0.0049086100000000, 0.0083805200000000 ] - [ 0.0081940200000000, -0.0037831100000000, -0.0062363500000000 ] - [ 0.0081679700000000, -0.0048466300000000, -0.0085675100000000 ] - [ 0.0077588500000000, 0.0050979000000000, -0.0087455400000000 ] - [ 0.0078963500000000, 0.0046087500000000, -0.0085574000000000 ] - [ -0.0062976400000000, 0.0024978300000000, 0.0033767600000000 ] - [ -0.0062618600000000, 0.0026295200000000, 0.0035348500000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012720200000000, 0.0026631600000000, 0.0033665300000000 ] - [ -0.0011931200000000, 0.0026427700000000, 0.0033340300000000 ] - [ -0.0012860800000000, 0.0027309600000000, -0.0046212400000000 ] - [ 0.0013324600000000, 0.0023799800000000, -0.0032829700000000 ] - [ -0.0016717600000000, -0.0001707000000000, -0.0007414100000000 ] - [ -0.0018516600000000, -0.0002044400000000, -0.0008129200000000 ] - [ 0.0017572200000000, 0.0001902400000000, 0.0007996700000000 ] - [ 0.0018161400000000, 0.0001661400000000, 0.0007425300000000 ] - [ 0.0006030100000000, 0.0004239700000000, -0.0011964200000000 ] - [ 0.0007664500000000, 0.0003196000000000, -0.0010610700000000 ] - [ -0.0114936800000000, 0.0132304600000000, 0.0112378700000000 ] - [ 0.0007223100000000, -0.0003619800000000, -0.0010013100000000 ] - [ 0.0012443600000000, -0.0026910200000000, -0.0033430700000000 ] - [ 0.0012118600000000, -0.0026399500000000, -0.0033441800000000 ] - [ -0.0008633200000000, 0.0004139500000000, 0.0009695200000000 ] - [ -0.0007940100000000, 0.0002628400000000, 0.0010447800000000 ] - [ 0.0022496500000000, 0.0016983400000000, 0.0003786300000000 ] - [ 0.0053261100000000, 0.0265965800000000, 0.0007358000000000 ] - [ -0.0007342300000000, -0.0001398700000000, 0.0011685700000000 ] - [ -0.0007976800000000, -0.0004906100000000, 0.0009777200000000 ] - [ -0.0011784800000000, -0.0025001900000000, 0.0032570100000000 ] - [ -0.0012302700000000, -0.0027281400000000, 0.0033095000000000 ] - [ -0.0019022700000000, 0.0000954500000000, -0.0007537900000000 ] - [ -0.0018222100000000, 0.0002114200000000, -0.0008138500000000 ] - [ 0.0032157100000000, 0.0052962400000000, -0.0108957400000000 ] - [ -0.0011676600000000, 0.0025527900000000, 0.0033670700000000 ] - [ 0.0012682000000000, 0.0021911700000000, -0.0033026000000000 ] - [ 0.0011141400000000, 0.0028322300000000, -0.0033162100000000 ] - [ -0.0016526800000000, 0.0000304300000000, -0.0007004800000000 ] - [ -0.0018027400000000, -0.0002416400000000, -0.0007826700000000 ] - [ 0.0018036000000000, 0.0001742700000000, 0.0007240100000000 ] - [ 0.0018066500000000, 0.0001312700000000, 0.0007595700000000 ] - [ 0.0007533600000000, 0.0003310400000000, -0.0010852000000000 ] - [ 0.0007584100000000, 0.0003087300000000, -0.0010886800000000 ] - [ 0.0011119100000000, -0.0004709500000000, -0.0010814900000000 ] - [ -0.0002711600000000, -0.0010389800000000, -0.0010292700000000 ] - [ 0.0012091100000000, -0.0026574200000000, -0.0033527100000000 ] - [ 0.0012200000000000, -0.0026983600000000, -0.0033491200000000 ] - [ -0.0005944500000000, 0.0005415800000000, 0.0004082100000000 ] - [ -0.0008633500000000, 0.0004457900000000, 0.0010167600000000 ] - [ 0.0017972600000000, -0.0000778900000000, 0.0008914500000000 ] - [ 0.0017835500000000, -0.0002615500000000, 0.0007746700000000 ] - [ -0.0007489000000000, -0.0003572400000000, 0.0010775000000000 ] - [ -0.0007967400000000, -0.0003385200000000, 0.0010832300000000 ] - [ -0.0012036400000000, -0.0027003300000000, 0.0033525600000000 ] - [ -0.0012601900000000, -0.0026628100000000, 0.0032292900000000 ] - [ -0.0016673000000000, 0.0002590700000000, -0.0007359500000000 ] - [ -0.0018472100000000, 0.0001262100000000, -0.0007301500000000 ] - [ -0.0026887700000000, 0.0071111000000000, -0.0021038300000000 ] - [ -0.0026819200000000, 0.0068058500000000, -0.0021554800000000 ] - [ 0.0028077900000000, 0.0067409700000000, 0.0014244200000000 ] - [ 0.0025711600000000, 0.0065354800000000, 0.0020823500000000 ] - [ -0.0017230500000000, -0.0073954000000000, -0.0026143200000000 ] - [ -0.0028112700000000, -0.0070179400000000, -0.0019793600000000 ] - [ 0.0026174300000000, -0.0067117300000000, 0.0021053700000000 ] - [ 0.0026715800000000, -0.0069098800000000, 0.0021699900000000 ] - [ -0.0035598200000000, 0.0069969800000000, -0.0017865300000000 ] - [ -0.0026479700000000, 0.0065159500000000, -0.0019797900000000 ] - [ 0.0142491300000000, 0.0178117600000000, 0.0086593900000000 ] - [ 0.0016611700000000, 0.0057371300000000, 0.0015231500000000 ] - [ -0.0026343100000000, -0.0065042000000000, -0.0019609200000000 ] - [ -0.0025357900000000, -0.0072448200000000, -0.0019923600000000 ] - [ 0.0025907500000000, -0.0069152700000000, 0.0021566800000000 ] - [ 0.0027300500000000, -0.0067806800000000, 0.0022030600000000 ] - [ -0.0078779300000000, -0.0046255800000000, 0.0084653700000000 ] - [ -0.0080537100000000, -0.0046311300000000, 0.0085526300000000 ] - [ -0.0060655900000000, -0.0000593800000000, 0.0010621300000000 ] - [ -0.0060210900000000, -0.0017505500000000, 0.0049733000000000 ] - [ -0.0080318600000000, -0.0769313800000000, -0.0120791400000000 ] - [ -0.0025737200000000, 0.0001174300000000, -0.0053019500000000 ] - [ 0.0029884500000000, 0.0004182200000000, 0.0057221800000000 ] - [ 0.0025709200000000, 0.0007838300000000, 0.0055296200000000 ] - [ 0.0046423400000000, -0.0008270300000000, -0.0039666900000000 ] - [ 0.0080717500000000, 0.0005402600000000, -0.0027542200000000 ] - [ 0.0026334700000000, -0.0005900000000000, 0.0056081100000000 ] - [ 0.0026486700000000, -0.0004830700000000, 0.0055762900000000 ] - [ -0.0025408400000000, -0.0006468400000000, -0.0054273500000000 ] - [ -0.0026195700000000, -0.0005740800000000, -0.0055921200000000 ] - [ 0.0063638000000000, 0.0026408800000000, -0.0036130000000000 ] - [ 0.0062523100000000, 0.0026484200000000, -0.0035423200000000 ] - [ -0.0081328000000000, 0.0048615000000000, 0.0084556800000000 ] - [ -0.0080646300000000, 0.0049096300000000, 0.0084737300000000 ] - [ 0.0080918500000000, -0.0049643900000000, -0.0085501200000000 ] - [ 0.0080642100000000, -0.0048017500000000, -0.0084587000000000 ] - [ 0.0069106100000000, 0.0061364400000000, -0.0066476100000000 ] - [ 0.0079417900000000, 0.0052452700000000, -0.0084712600000000 ] - [ -0.0061149100000000, 0.0025298900000000, 0.0030533400000000 ] - [ -0.0063695000000000, 0.0029112700000000, 0.0036301300000000 ] - [ -0.0022086600000000, 0.0009240900000000, 0.0126191100000000 ] - [ -0.0099810100000000, 0.0018327900000000, 0.0070799000000000 ] - [ -0.0062498300000000, -0.0026896000000000, 0.0036453300000000 ] - [ -0.0062586000000000, -0.0026028400000000, 0.0035427900000000 ] - [ -0.0025849200000000, 0.0007231000000000, -0.0054205300000000 ] - [ -0.0023953700000000, 0.0007195800000000, -0.0054227400000000 ] - [ 0.0027254200000000, 0.0007484700000000, 0.0058476400000000 ] - [ 0.0024649400000000, 0.0007457800000000, 0.0055143500000000 ] - [ 0.0051038000000000, -0.0039990700000000, -0.0046169200000000 ] - [ 0.0058510800000000, -0.0013703600000000, -0.0032730900000000 ] - [ 0.0023923400000000, -0.0005074800000000, 0.0057819900000000 ] - [ 0.0026893600000000, -0.0006634600000000, 0.0056376700000000 ] - [ -0.0025711900000000, -0.0006022600000000, -0.0055608700000000 ] - [ -0.0026387000000000, -0.0006438800000000, -0.0056027700000000 ] - [ 0.0062374800000000, 0.0026094000000000, -0.0035734500000000 ] - [ 0.0062821500000000, 0.0026557300000000, -0.0035441200000000 ] - [ -0.0080825300000000, 0.0048023300000000, 0.0083973500000000 ] - [ -0.0080669500000000, 0.0049561200000000, 0.0084784100000000 ] - [ 0.0069292000000000, -0.0041311500000000, -0.0072671400000000 ] - [ 0.0083036100000000, -0.0044788800000000, -0.0085653400000000 ] - [ 0.0081294900000000, 0.0047974300000000, -0.0085244000000000 ] - [ 0.0082974900000000, 0.0054523800000000, -0.0083761500000000 ] - [ -0.0062703400000000, 0.0025902900000000, 0.0035736200000000 ] - [ -0.0063330400000000, 0.0026841700000000, 0.0035955900000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0011758700000000, 0.0026918100000000, 0.0032982200000000 ] - [ -0.0012552100000000, 0.0027117100000000, 0.0033287900000000 ] - [ 0.0037544100000000, 0.0026169700000000, -0.0020340100000000 ] - [ 0.0011133400000000, 0.0029625800000000, -0.0033855900000000 ] - [ -0.0019371000000000, -0.0001283600000000, -0.0007940000000000 ] - [ -0.0017626200000000, -0.0000929400000000, -0.0007244900000000 ] - [ 0.0018544500000000, 0.0001111500000000, 0.0007323800000000 ] - [ 0.0017945000000000, 0.0001337400000000, 0.0007900400000000 ] - [ 0.0009021100000000, 0.0002253600000000, -0.0009646900000000 ] - [ 0.0007395700000000, 0.0003283700000000, -0.0010965200000000 ] - [ 0.0125460500000000, -0.0136164600000000, -0.0130607100000000 ] - [ 0.0007747000000000, -0.0003101700000000, -0.0011468300000000 ] - [ 0.0012036800000000, -0.0026603600000000, -0.0033263400000000 ] - [ 0.0012370100000000, -0.0027126300000000, -0.0033230700000000 ] - [ -0.0006478600000000, 0.0002360300000000, 0.0011942500000000 ] - [ -0.0007141700000000, 0.0003894300000000, 0.0011194900000000 ] - [ 0.0013714400000000, -0.0019729200000000, 0.0011473800000000 ] - [ -0.0019403600000000, -0.0284900800000000, 0.0007557000000000 ] - [ -0.0007739400000000, -0.0005081700000000, 0.0009928300000000 ] - [ -0.0007083900000000, -0.0001617900000000, 0.0011836800000000 ] - [ -0.0012691400000000, -0.0028532000000000, 0.0034071000000000 ] - [ -0.0012189100000000, -0.0026271700000000, 0.0033556600000000 ] - [ -0.0017070800000000, 0.0002021300000000, -0.0007788900000000 ] - [ -0.0017911200000000, 0.0000873600000000, -0.0007206500000000 ] - [ -0.0056454000000000, -0.0000565400000000, 0.0174866000000000 ] - [ -0.0012793000000000, 0.0027986000000000, 0.0032944500000000 ] - [ 0.0011785300000000, 0.0031519700000000, -0.0033554100000000 ] - [ 0.0013382600000000, 0.0025266200000000, -0.0033558800000000 ] - [ -0.0019588100000000, -0.0003305400000000, -0.0008292900000000 ] - [ -0.0018085900000000, -0.0000596200000000, -0.0007503000000000 ] - [ 0.0018085500000000, 0.0001247500000000, 0.0008097200000000 ] - [ 0.0018063800000000, 0.0001677100000000, 0.0007735700000000 ] - [ 0.0007546500000000, 0.0003180100000000, -0.0010738100000000 ] - [ 0.0007480700000000, 0.0003412500000000, -0.0010698500000000 ] - [ 0.0003924900000000, -0.0001732700000000, -0.0010802500000000 ] - [ 0.0017566100000000, 0.0003725500000000, -0.0011292900000000 ] - [ 0.0012389500000000, -0.0026959600000000, -0.0033131300000000 ] - [ 0.0012286100000000, -0.0026549000000000, -0.0033171800000000 ] - [ -0.0009081700000000, 0.0001147100000000, 0.0017392000000000 ] - [ -0.0006422700000000, 0.0002071500000000, 0.0011530300000000 ] - [ 0.0018146500000000, -0.0002174600000000, 0.0006384900000000 ] - [ 0.0018244800000000, -0.0000406000000000, 0.0007574800000000 ] - [ -0.0007588200000000, -0.0002927600000000, 0.0010836400000000 ] - [ -0.0007112100000000, -0.0003130900000000, 0.0010805500000000 ] - [ -0.0012458900000000, -0.0026523000000000, 0.0033136800000000 ] - [ -0.0011874300000000, -0.0026887800000000, 0.0034342600000000 ] - [ -0.0019418700000000, 0.0000348000000000, -0.0007980600000000 ] - [ -0.0017629800000000, 0.0001695300000000, -0.0008052500000000 ] - [ -0.0026779200000000, 0.0065996200000000, -0.0022535300000000 ] - [ -0.0026973900000000, 0.0068995900000000, -0.0022035900000000 ] - [ 0.0025461900000000, 0.0069654500000000, 0.0029214800000000 ] - [ 0.0027868100000000, 0.0071872400000000, 0.0022994500000000 ] - [ -0.0036503600000000, -0.0062994500000000, -0.0017395000000000 ] - [ -0.0025487300000000, -0.0066874700000000, -0.0023669600000000 ] - [ 0.0027489000000000, -0.0069977400000000, 0.0022447400000000 ] - [ 0.0027006800000000, -0.0067979400000000, 0.0021742300000000 ] - [ -0.0018020000000000, 0.0067183600000000, -0.0025439200000000 ] - [ -0.0027137000000000, 0.0071933600000000, -0.0023678300000000 ] - [ -0.0088924700000000, -0.0042376600000000, -0.0043071400000000 ] - [ 0.0037290000000000, 0.0079609500000000, 0.0028272300000000 ] - [ -0.0027424800000000, -0.0072065400000000, -0.0023987200000000 ] - [ -0.0028221900000000, -0.0064766300000000, -0.0023427900000000 ] - [ 0.0027772600000000, -0.0067941500000000, 0.0021884900000000 ] - [ 0.0026254300000000, -0.0069370800000000, 0.0021269700000000 ] - [ -0.0082709600000000, -0.0051463000000000, 0.0084698600000000 ] - [ -0.0080904700000000, -0.0051455200000000, 0.0083785100000000 ] - [ -0.0064815500000000, -0.0052053100000000, 0.0060561800000000 ] - [ -0.0065262800000000, -0.0035503200000000, 0.0021330400000000 ] - [ 0.0033198200000000, 0.0796965700000000, 0.0006124300000000 ] - [ -0.0026873800000000, 0.0011185600000000, -0.0058750300000000 ] - [ 0.0022737200000000, 0.0008099300000000, 0.0054516500000000 ] - [ 0.0026851000000000, 0.0004489300000000, 0.0056430800000000 ] - [ 0.0078680600000000, -0.0044471300000000, -0.0031845700000000 ] - [ 0.0044494800000000, -0.0058566300000000, -0.0044145500000000 ] - [ 0.0026343900000000, -0.0006385700000000, 0.0055730300000000 ] - [ 0.0026130400000000, -0.0007440100000000, 0.0055974500000000 ] - [ -0.0027197700000000, -0.0005830000000000, -0.0057465600000000 ] - [ -0.0026377600000000, -0.0006563600000000, -0.0055815900000000 ] - [ 0.0061774600000000, 0.0026440000000000, -0.0035171000000000 ] - [ 0.0062850200000000, 0.0026358300000000, -0.0035864300000000 ] - [ -0.0080145000000000, 0.0049111400000000, 0.0084774100000000 ] - [ -0.0080832600000000, 0.0048680500000000, 0.0084592600000000 ] - [ 0.0080549900000000, -0.0048117200000000, -0.0083815700000000 ] - [ 0.0080831800000000, -0.0049770600000000, -0.0084722100000000 ] - [ 0.0092261600000000, 0.0036368100000000, -0.0102487500000000 ] - [ 0.0082094100000000, 0.0045288800000000, -0.0084652000000000 ] - [ -0.0064282200000000, 0.0027559800000000, 0.0040874600000000 ] - [ -0.0061733800000000, 0.0023732300000000, 0.0035035600000000 ] - [ -0.0137943200000000, -0.0105587100000000, 0.0043666900000000 ] - [ -0.0061083300000000, -0.0116932300000000, 0.0098781000000000 ] - [ -0.0062937600000000, -0.0025964100000000, 0.0034907600000000 ] - [ -0.0062799400000000, -0.0026822900000000, 0.0035883200000000 ] - [ -0.0026638500000000, 0.0005120400000000, -0.0057466700000000 ] - [ -0.0028573300000000, 0.0005101400000000, -0.0057567200000000 ] - [ 0.0025337900000000, 0.0004832500000000, 0.0053275500000000 ] - [ 0.0027961900000000, 0.0004801700000000, 0.0056606000000000 ] - [ 0.0074213200000000, -0.0012799600000000, -0.0025181200000000 ] - [ 0.0066892800000000, -0.0039029700000000, -0.0038635300000000 ] - [ 0.0028608500000000, -0.0007260200000000, 0.0053901800000000 ] - [ 0.0025674800000000, -0.0005683400000000, 0.0055383900000000 ] - [ -0.0026863000000000, -0.0006291100000000, -0.0056118400000000 ] - [ -0.0026143700000000, -0.0005889200000000, -0.0055683900000000 ] - [ 0.0063056000000000, 0.0026770500000000, -0.0035641000000000 ] - [ 0.0062585500000000, 0.0026299700000000, -0.0035897400000000 ] - [ -0.0080644600000000, 0.0049796000000000, 0.0085368200000000 ] - [ -0.0080801300000000, 0.0048209700000000, 0.0084556400000000 ] - [ 0.0092129100000000, -0.0056465500000000, -0.0096504800000000 ] - [ 0.0078457400000000, -0.0052921300000000, -0.0083686000000000 ] - [ 0.0080191000000000, 0.0049725500000000, -0.0084045400000000 ] - [ 0.0078531200000000, 0.0043298900000000, -0.0085559300000000 ] - [ -0.0062724900000000, 0.0026960600000000, 0.0035641400000000 ] - [ -0.0062109600000000, 0.0026028200000000, 0.0035368100000000 ]- atom: 69 displacement: [ -0.0035210613262065, 0.0000000000000000, 0.0093596008000926 ] forces: - [ -0.0012730000000000, 0.0026871600000000, 0.0033266700000000 ] - [ -0.0012108500000000, 0.0026065400000000, 0.0033182000000000 ] - [ 0.0014022900000000, 0.0026456400000000, -0.0041880000000000 ] - [ 0.0012186700000000, 0.0026060900000000, -0.0032942500000000 ] - [ -0.0018899900000000, -0.0001410500000000, -0.0008444300000000 ] - [ -0.0019008200000000, -0.0002023000000000, -0.0007836500000000 ] - [ 0.0018188000000000, 0.0001846900000000, 0.0006815700000000 ] - [ 0.0018016900000000, 0.0001287000000000, 0.0006993700000000 ] - [ 0.0005157600000000, 0.0005789500000000, -0.0012693300000000 ] - [ 0.0007586700000000, 0.0002883100000000, -0.0011323000000000 ] - [ -0.0137371800000000, 0.0145282200000000, 0.0104394100000000 ] - [ 0.0005780200000000, -0.0005998000000000, -0.0009182600000000 ] - [ 0.0011805800000000, -0.0027065900000000, -0.0034488300000000 ] - [ 0.0012110500000000, -0.0026906900000000, -0.0033911900000000 ] - [ -0.0010015400000000, 0.0002956700000000, 0.0013883800000000 ] - [ -0.0007333800000000, 0.0003265400000000, 0.0011293300000000 ] - [ 0.0020692400000000, -0.0001086000000000, 0.0006013400000000 ] - [ 0.0012520200000000, -0.0011527200000000, 0.0008519100000000 ] - [ -0.0007720900000000, -0.0001683800000000, 0.0008801100000000 ] - [ -0.0008137700000000, -0.0004453200000000, 0.0009592900000000 ] - [ -0.0011272700000000, -0.0025549400000000, 0.0030646800000000 ] - [ -0.0012456100000000, -0.0027809900000000, 0.0033083900000000 ] - [ -0.0017493700000000, 0.0002224100000000, -0.0008179900000000 ] - [ -0.0017637400000000, 0.0001357400000000, -0.0007942300000000 ] - [ -0.0084058900000000, -0.0095102600000000, 0.0411580000000000 ] - [ -0.0011993500000000, 0.0026176700000000, 0.0033726500000000 ] - [ 0.0011472900000000, 0.0027623200000000, -0.0032659700000000 ] - [ 0.0011025500000000, 0.0025899500000000, -0.0032151100000000 ] - [ -0.0017334800000000, -0.0001547300000000, -0.0007229900000000 ] - [ -0.0018077800000000, -0.0000979900000000, -0.0006994200000000 ] - [ 0.0017942500000000, 0.0001598200000000, 0.0007181100000000 ] - [ 0.0017946600000000, 0.0001430900000000, 0.0007273400000000 ] - [ 0.0007527200000000, 0.0003240100000000, -0.0011429100000000 ] - [ 0.0007495300000000, 0.0003145500000000, -0.0011308800000000 ] - [ 0.0007382100000000, -0.0006352300000000, -0.0008784000000000 ] - [ 0.0006839900000000, -0.0003160400000000, -0.0010151500000000 ] - [ 0.0012358400000000, -0.0026233200000000, -0.0034253100000000 ] - [ 0.0012310400000000, -0.0026883300000000, -0.0033822800000000 ] - [ -0.0008066600000000, 0.0001494900000000, 0.0011032300000000 ] - [ -0.0006307700000000, 0.0003120000000000, 0.0012878400000000 ] - [ 0.0020687000000000, 0.0002464100000000, 0.0012338600000000 ] - [ 0.0017926500000000, -0.0002042000000000, 0.0007897500000000 ] - [ -0.0007997400000000, -0.0003345000000000, 0.0010271200000000 ] - [ -0.0007624000000000, -0.0003122100000000, 0.0010462700000000 ] - [ -0.0012647500000000, -0.0026491400000000, 0.0032690500000000 ] - [ -0.0012196900000000, -0.0027616200000000, 0.0033140800000000 ] - [ -0.0016542900000000, 0.0001426400000000, -0.0006509300000000 ] - [ -0.0017861800000000, 0.0001514900000000, -0.0008045100000000 ] - [ -0.0026578500000000, 0.0070710400000000, -0.0017008300000000 ] - [ -0.0027465400000000, 0.0068530500000000, -0.0022298100000000 ] - [ 0.0027069200000000, 0.0068672100000000, 0.0022729500000000 ] - [ 0.0027087100000000, 0.0067823200000000, 0.0025838600000000 ] - [ -0.0034116100000000, -0.0070844000000000, -0.0016448600000000 ] - [ -0.0027349500000000, -0.0078002300000000, -0.0013508900000000 ] - [ 0.0026926200000000, -0.0067573200000000, 0.0021127700000000 ] - [ 0.0026777400000000, -0.0068242700000000, 0.0021215800000000 ] - [ -0.0019579000000000, 0.0064403600000000, -0.0022364600000000 ] - [ -0.0023575100000000, 0.0067304800000000, -0.0026713000000000 ] - [ 0.0119854400000000, 0.0094859200000000, 0.0200080300000000 ] - [ 0.0026049100000000, 0.0068336800000000, 0.0018451100000000 ] - [ -0.0031548200000000, -0.0067762900000000, -0.0028606400000000 ] - [ -0.0026436400000000, -0.0068349600000000, -0.0020038600000000 ] - [ 0.0026247800000000, -0.0068196300000000, 0.0020729900000000 ] - [ 0.0026680800000000, -0.0068701400000000, 0.0020919400000000 ] - [ -0.0089480200000000, -0.0051335800000000, 0.0082757800000000 ] - [ -0.0081630900000000, -0.0046503900000000, 0.0084174200000000 ] - [ -0.0072193200000000, -0.0039410900000000, 0.0061802000000000 ] - [ -0.0061571000000000, -0.0018972700000000, 0.0045277000000000 ] - [ 0.0245618600000000, -0.0040248400000000, -0.0780775000000000 ] - [ -0.0027254100000000, 0.0008626100000000, -0.0055291800000000 ] - [ 0.0031891100000000, 0.0006177200000000, 0.0060313000000000 ] - [ 0.0027128200000000, 0.0006480800000000, 0.0056434700000000 ] - [ 0.0059283200000000, -0.0021992200000000, -0.0033386000000000 ] - [ 0.0064296500000000, -0.0027582700000000, -0.0040184100000000 ] - [ 0.0029065700000000, -0.0005991900000000, 0.0060152800000000 ] - [ 0.0025426000000000, -0.0006321100000000, 0.0055521100000000 ] - [ -0.0025861400000000, -0.0007317400000000, -0.0053235200000000 ] - [ -0.0026189100000000, -0.0006082300000000, -0.0055281700000000 ] - [ 0.0062475800000000, 0.0026510800000000, -0.0032774700000000 ] - [ 0.0062581800000000, 0.0026550100000000, -0.0034862500000000 ] - [ -0.0081173200000000, 0.0048657900000000, 0.0085667900000000 ] - [ -0.0080531000000000, 0.0048881000000000, 0.0084914100000000 ] - [ 0.0080436500000000, -0.0049848200000000, -0.0084975200000000 ] - [ 0.0080860600000000, -0.0048604000000000, -0.0084510900000000 ] - [ 0.0071194200000000, 0.0081270700000000, -0.0057538600000000 ] - [ 0.0082210800000000, 0.0044659600000000, -0.0082431700000000 ] - [ -0.0067652300000000, 0.0027183600000000, 0.0044769300000000 ] - [ -0.0064838900000000, 0.0030757600000000, 0.0037119500000000 ] - [ -0.0095418800000000, -0.0036496000000000, 0.0064956900000000 ] - [ -0.0076827500000000, -0.0045996600000000, 0.0079950400000000 ] - [ -0.0065275500000000, -0.0027052100000000, 0.0036489100000000 ] - [ -0.0062281900000000, -0.0026783700000000, 0.0035729400000000 ] - [ -0.0028011500000000, 0.0006902500000000, -0.0057762300000000 ] - [ -0.0027708900000000, 0.0007527300000000, -0.0057647500000000 ] - [ 0.0026258900000000, 0.0006251300000000, 0.0055191900000000 ] - [ 0.0026895800000000, 0.0004089000000000, 0.0055406000000000 ] - [ -0.0022719000000000, -0.0042940500000000, -0.0083346000000000 ] - [ 0.0063093500000000, -0.0026303500000000, -0.0035618700000000 ] - [ 0.0026677000000000, -0.0003490400000000, 0.0052047700000000 ] - [ 0.0027306400000000, -0.0005896600000000, 0.0055109900000000 ] - [ -0.0026196500000000, -0.0006190200000000, -0.0055598400000000 ] - [ -0.0026048800000000, -0.0006040200000000, -0.0055198900000000 ] - [ 0.0062607600000000, 0.0026255900000000, -0.0035096800000000 ] - [ 0.0062604800000000, 0.0026495600000000, -0.0034714700000000 ] - [ -0.0080016600000000, 0.0048400300000000, 0.0085479500000000 ] - [ -0.0080581100000000, 0.0049313500000000, 0.0084958900000000 ] - [ 0.0066952900000000, -0.0058309700000000, -0.0042379800000000 ] - [ 0.0079306400000000, -0.0050439900000000, -0.0083759400000000 ] - [ 0.0083484200000000, 0.0047003000000000, -0.0084571700000000 ] - [ 0.0080455400000000, 0.0049047300000000, -0.0085077700000000 ] - [ -0.0062354600000000, 0.0027292300000000, 0.0037146700000000 ] - [ -0.0062425800000000, 0.0025757700000000, 0.0035747400000000 ]- atom: 69 displacement: [ 0.0035210613262065, 0.0000000000000000, -0.0093596008000926 ] forces: - [ -0.0011746000000000, 0.0026636400000000, 0.0033418800000000 ] - [ -0.0012374600000000, 0.0027477600000000, 0.0033520500000000 ] - [ 0.0010958600000000, 0.0026999800000000, -0.0024562500000000 ] - [ 0.0012277800000000, 0.0027463400000000, -0.0033696900000000 ] - [ -0.0017287500000000, -0.0001573000000000, -0.0006859100000000 ] - [ -0.0017109300000000, -0.0000986500000000, -0.0007444000000000 ] - [ 0.0017935600000000, 0.0001142200000000, 0.0008466500000000 ] - [ 0.0018106300000000, 0.0001708000000000, 0.0008331900000000 ] - [ 0.0009956700000000, 0.0000694200000000, -0.0008926400000000 ] - [ 0.0007488500000000, 0.0003633100000000, -0.0010317500000000 ] - [ 0.0147388200000000, -0.0146417000000000, -0.0124375400000000 ] - [ 0.0009294700000000, -0.0000489500000000, -0.0012427500000000 ] - [ 0.0012684000000000, -0.0026464500000000, -0.0032240100000000 ] - [ 0.0012352300000000, -0.0026618000000000, -0.0032754900000000 ] - [ -0.0005137500000000, 0.0003518700000000, 0.0007807200000000 ] - [ -0.0007713900000000, 0.0003270600000000, 0.0010294300000000 ] - [ 0.0015418000000000, -0.0001905500000000, 0.0009359100000000 ] - [ 0.0023767100000000, 0.0009686500000000, 0.0006468400000000 ] - [ -0.0007462500000000, -0.0004795600000000, 0.0012671100000000 ] - [ -0.0006938900000000, -0.0002036000000000, 0.0012026000000000 ] - [ -0.0013204300000000, -0.0027971600000000, 0.0036006900000000 ] - [ -0.0012019300000000, -0.0025684300000000, 0.0033584100000000 ] - [ -0.0018614500000000, 0.0000770200000000, -0.0007133300000000 ] - [ -0.0018495100000000, 0.0001623500000000, -0.0007378100000000 ] - [ 0.0062022000000000, 0.0156076100000000, -0.0363585300000000 ] - [ -0.0012481800000000, 0.0027347600000000, 0.0032977300000000 ] - [ 0.0013046700000000, 0.0025890400000000, -0.0033973000000000 ] - [ 0.0013462100000000, 0.0027640300000000, -0.0034496700000000 ] - [ -0.0018741100000000, -0.0001465100000000, -0.0008018000000000 ] - [ -0.0018035000000000, -0.0002028600000000, -0.0008323900000000 ] - [ 0.0018183200000000, 0.0001388200000000, 0.0008141100000000 ] - [ 0.0018157100000000, 0.0001570700000000, 0.0008037600000000 ] - [ 0.0007540100000000, 0.0003282300000000, -0.0010176900000000 ] - [ 0.0007579900000000, 0.0003346000000000, -0.0010333300000000 ] - [ 0.0007695400000000, -0.0000136300000000, -0.0012878900000000 ] - [ 0.0008214000000000, -0.0003390100000000, -0.0011479000000000 ] - [ 0.0012115700000000, -0.0027302500000000, -0.0032450600000000 ] - [ 0.0012172300000000, -0.0026634300000000, -0.0032868500000000 ] - [ -0.0007004900000000, 0.0005021600000000, 0.0010553900000000 ] - [ -0.0008784800000000, 0.0003403800000000, 0.0008734400000000 ] - [ 0.0015372900000000, -0.0005479900000000, 0.0002942600000000 ] - [ 0.0018212800000000, -0.0000940400000000, 0.0007429500000000 ] - [ -0.0007069500000000, -0.0003138400000000, 0.0011361100000000 ] - [ -0.0007428200000000, -0.0003381200000000, 0.0011135900000000 ] - [ -0.0011844900000000, -0.0027020300000000, 0.0033967600000000 ] - [ -0.0012275700000000, -0.0025899100000000, 0.0033533700000000 ] - [ -0.0019541500000000, 0.0001527300000000, -0.0008680900000000 ] - [ -0.0018275400000000, 0.0001488600000000, -0.0007285300000000 ] - [ -0.0027175200000000, 0.0066433800000000, -0.0026511200000000 ] - [ -0.0026140100000000, 0.0068631900000000, -0.0021121600000000 ] - [ 0.0026525800000000, 0.0068525900000000, 0.0020703200000000 ] - [ 0.0026555900000000, 0.0069276500000000, 0.0017535300000000 ] - [ -0.0019497900000000, -0.0066374200000000, -0.0026970100000000 ] - [ -0.0026258000000000, -0.0059195700000000, -0.0029822700000000 ] - [ 0.0026688700000000, -0.0069553400000000, 0.0022279400000000 ] - [ 0.0026855100000000, -0.0068887500000000, 0.0022256300000000 ] - [ -0.0033895000000000, 0.0072839000000000, -0.0021193500000000 ] - [ -0.0030105000000000, 0.0069781600000000, -0.0016725600000000 ] - [ -0.0068807500000000, 0.0042136200000000, -0.0158449000000000 ] - [ 0.0027551300000000, 0.0068802500000000, 0.0025043600000000 ] - [ -0.0022172600000000, -0.0069442800000000, -0.0014930000000000 ] - [ -0.0027180700000000, -0.0068788000000000, -0.0023410000000000 ] - [ 0.0027392200000000, -0.0068934500000000, 0.0022667600000000 ] - [ 0.0026938100000000, -0.0068427300000000, 0.0022459100000000 ] - [ -0.0072101900000000, -0.0046502900000000, 0.0086603900000000 ] - [ -0.0079840400000000, -0.0051288800000000, 0.0085163200000000 ] - [ -0.0053309400000000, -0.0013205400000000, 0.0009420500000000 ] - [ -0.0063857200000000, -0.0033956000000000, 0.0026047600000000 ] - [ -0.0294323700000000, 0.0038418600000000, 0.0688497400000000 ] - [ -0.0025323100000000, 0.0003649000000000, -0.0056461700000000 ] - [ 0.0020615900000000, 0.0006160100000000, 0.0051403200000000 ] - [ 0.0025481400000000, 0.0005797100000000, 0.0055324900000000 ] - [ 0.0066061300000000, -0.0030735800000000, -0.0037976400000000 ] - [ 0.0061033800000000, -0.0025184000000000, -0.0031131000000000 ] - [ 0.0023535300000000, -0.0006304100000000, 0.0051625200000000 ] - [ 0.0027153200000000, -0.0005981200000000, 0.0056223000000000 ] - [ -0.0026756400000000, -0.0004966200000000, -0.0058495100000000 ] - [ -0.0026362000000000, -0.0006229500000000, -0.0056421900000000 ] - [ 0.0062942100000000, 0.0026332300000000, -0.0038605600000000 ] - [ 0.0062803800000000, 0.0026289900000000, -0.0036441600000000 ] - [ -0.0080305000000000, 0.0049067100000000, 0.0083658900000000 ] - [ -0.0080940800000000, 0.0048909700000000, 0.0084414400000000 ] - [ 0.0081039100000000, -0.0048006700000000, -0.0084354100000000 ] - [ 0.0080619200000000, -0.0049154900000000, -0.0084797900000000 ] - [ 0.0090269300000000, 0.0016935700000000, -0.0111216700000000 ] - [ 0.0079285000000000, 0.0052989800000000, -0.0086825000000000 ] - [ -0.0057877000000000, 0.0025709000000000, 0.0026759300000000 ] - [ -0.0060594000000000, 0.0022122900000000, 0.0034263300000000 ] - [ -0.0066034900000000, -0.0061419100000000, 0.0104416000000000 ] - [ -0.0084738700000000, -0.0051549900000000, 0.0089324700000000 ] - [ -0.0060038300000000, -0.0025775400000000, 0.0034765700000000 ] - [ -0.0063131700000000, -0.0026076100000000, 0.0035642000000000 ] - [ -0.0024540300000000, 0.0005387900000000, -0.0053957400000000 ] - [ -0.0024902700000000, 0.0004758100000000, -0.0054084400000000 ] - [ 0.0026293100000000, 0.0006039700000000, 0.0056557000000000 ] - [ 0.0025667200000000, 0.0008255800000000, 0.0056306600000000 ] - [ 0.0149071900000000, -0.0010006200000000, 0.0011739400000000 ] - [ 0.0062314600000000, -0.0026524700000000, -0.0035752000000000 ] - [ 0.0025933700000000, -0.0008796700000000, 0.0059762700000000 ] - [ 0.0025292600000000, -0.0006392700000000, 0.0056627600000000 ] - [ -0.0026416000000000, -0.0006119600000000, -0.0056153800000000 ] - [ -0.0026494700000000, -0.0006270900000000, -0.0056501200000000 ] - [ 0.0062832500000000, 0.0026614400000000, -0.0036298600000000 ] - [ 0.0062774400000000, 0.0026346500000000, -0.0036597000000000 ] - [ -0.0081457500000000, 0.0049406500000000, 0.0083831400000000 ] - [ -0.0080878600000000, 0.0048411000000000, 0.0084357800000000 ] - [ 0.0094971700000000, -0.0039612800000000, -0.0127901300000000 ] - [ 0.0082151100000000, -0.0047356900000000, -0.0085548400000000 ] - [ 0.0077994100000000, 0.0050804000000000, -0.0084727600000000 ] - [ 0.0081020000000000, 0.0048700100000000, -0.0084233500000000 ] - [ -0.0063036400000000, 0.0025551300000000, 0.0034202100000000 ] - [ -0.0062986700000000, 0.0027086200000000, 0.0035630900000000 ]