# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/e3e7802a-3d0f-4b8d-b6f6-8df17febfb4d/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 CsInS2 / C2/c (15) / materials id 559459](https://mdr.nims.go.jp/datasets/624ee0de-aca8-4507-ac63-468621fb9952) ## 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: - [ 5.572056665000000, -5.572147945000000, -0.003131950000000 ] # a - [ 5.572056665000000, 5.572147945000000, -0.003131950000000 ] # b - [ -2.786210970000000, 0.000000000000000, 16.000235470000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.651635360000000, 0.276082940000000, 0.107422250000000 ] mass: 132.905452 - symbol: Cs # 2 coordinates: [ 0.152597030000000, 0.276265810000000, 0.108147500000000 ] mass: 132.905452 - symbol: Cs # 3 coordinates: [ 0.847402970000000, 0.723734190000000, 0.891852500000000 ] mass: 132.905452 - symbol: Cs # 4 coordinates: [ 0.723734190000000, 0.847402970000000, 0.391852500000000 ] mass: 132.905452 - symbol: Cs # 5 coordinates: [ 0.723917060000000, 0.348364640000000, 0.392577750000000 ] mass: 132.905452 - symbol: Cs # 6 coordinates: [ 0.348364640000000, 0.723917060000000, 0.892577750000000 ] mass: 132.905452 - symbol: Cs # 7 coordinates: [ 0.276082940000000, 0.651635360000000, 0.607422250000000 ] mass: 132.905452 - symbol: Cs # 8 coordinates: [ 0.276265810000000, 0.152597030000000, 0.608147500000000 ] mass: 132.905452 - symbol: In # 9 coordinates: [ 0.917814660000000, 0.791109560000000, 0.164660160000000 ] mass: 114.818000 - symbol: In # 10 coordinates: [ 0.585185920000000, 0.208823920000000, 0.835082220000000 ] mass: 114.818000 - symbol: In # 11 coordinates: [ 0.208890440000000, 0.082185340000000, 0.335339840000000 ] mass: 114.818000 - symbol: In # 12 coordinates: [ 0.791176080000000, 0.414814080000000, 0.664917780000000 ] mass: 114.818000 - symbol: In # 13 coordinates: [ 0.082185340000000, 0.208890440000000, 0.835339840000000 ] mass: 114.818000 - symbol: In # 14 coordinates: [ 0.791109560000000, 0.917814660000000, 0.664660160000000 ] mass: 114.818000 - symbol: In # 15 coordinates: [ 0.208823920000000, 0.585185920000000, 0.335082220000000 ] mass: 114.818000 - symbol: In # 16 coordinates: [ 0.414814080000000, 0.791176080000000, 0.164917780000000 ] mass: 114.818000 - symbol: S # 17 coordinates: [ 0.927814840000000, 0.072185160000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 18 coordinates: [ 0.142870440000000, 0.768102860000000, 0.070589410000000 ] mass: 32.065000 - symbol: S # 19 coordinates: [ 0.231897140000000, 0.857129560000000, 0.429410590000000 ] mass: 32.065000 - symbol: S # 20 coordinates: [ 0.552289920000000, 0.927830700000000, 0.749639060000000 ] mass: 32.065000 - symbol: S # 21 coordinates: [ 0.768102860000000, 0.142870440000000, 0.570589410000000 ] mass: 32.065000 - symbol: S # 22 coordinates: [ 0.642846010000000, 0.768335730000000, 0.071998290000000 ] mass: 32.065000 - symbol: S # 23 coordinates: [ 0.857129560000000, 0.231897140000000, 0.929410590000000 ] mass: 32.065000 - symbol: S # 24 coordinates: [ 0.357153990000000, 0.231664270000000, 0.928001710000000 ] mass: 32.065000 - symbol: S # 25 coordinates: [ 0.552488290000000, 0.447511710000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 26 coordinates: [ 0.768335730000000, 0.642846010000000, 0.571998290000000 ] mass: 32.065000 - symbol: S # 27 coordinates: [ 0.927830700000000, 0.552289920000000, 0.249639060000000 ] mass: 32.065000 - symbol: S # 28 coordinates: [ 0.072169300000000, 0.447710080000000, 0.750360940000000 ] mass: 32.065000 - symbol: S # 29 coordinates: [ 0.072185160000000, 0.927814840000000, 0.750000000000000 ] mass: 32.065000 - symbol: S # 30 coordinates: [ 0.447511710000000, 0.552488290000000, 0.250000000000000 ] mass: 32.065000 - symbol: S # 31 coordinates: [ 0.447710080000000, 0.072169300000000, 0.250360940000000 ] mass: 32.065000 - symbol: S # 32 coordinates: [ 0.231664270000000, 0.357153990000000, 0.428001710000000 ] mass: 32.065000 reciprocal_lattice: # without 2pi - [ 0.089742257493197, -0.089732003696826, 0.015627323908384 ] # a* - [ 0.089742257493197, 0.089732003696826, 0.015627323908384 ] # b* - [ 0.000035133015871, 0.000000000000000, 0.062505198118452 ] # c*unit_cell: lattice: - [ 11.144113330000000, 0.000000000000000, -0.006263900000000 ] # a - [ 0.000000000000000, 11.144295890000000, 0.000000000000000 ] # b - [ -2.786210970000000, 0.000000000000000, 16.000235470000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.463859150000000, 0.812223790000000, 0.107422250000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.214431420000000, 0.061834390000000, 0.108147500000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 3 coordinates: [ 0.785568580000000, 0.938165610000000, 0.891852500000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.785568580000000, 0.061834390000000, 0.391852500000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 5 coordinates: [ 0.536140850000000, 0.812223790000000, 0.392577750000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.536140850000000, 0.187776210000000, 0.892577750000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 7 coordinates: [ 0.463859150000000, 0.187776210000000, 0.607422250000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.214431420000000, 0.938165610000000, 0.608147500000000 ] mass: 132.905452 reduced_to: 8 - symbol: Cs # 9 coordinates: [ 0.963859150000000, 0.312223790000000, 0.107422250000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 10 coordinates: [ 0.714431420000000, 0.561834390000000, 0.108147500000000 ] mass: 132.905452 reduced_to: 2 - symbol: Cs # 11 coordinates: [ 0.285568580000000, 0.438165610000000, 0.891852500000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 12 coordinates: [ 0.285568580000000, 0.561834390000000, 0.391852500000000 ] mass: 132.905452 reduced_to: 4 - symbol: Cs # 13 coordinates: [ 0.036140850000000, 0.312223790000000, 0.392577750000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 14 coordinates: [ 0.036140850000000, 0.687776210000000, 0.892577750000000 ] mass: 132.905452 reduced_to: 6 - symbol: Cs # 15 coordinates: [ 0.963859150000000, 0.687776210000000, 0.607422250000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 16 coordinates: [ 0.714431420000000, 0.438165610000000, 0.608147500000000 ] mass: 132.905452 reduced_to: 8 - symbol: In # 17 coordinates: [ 0.854462110000000, 0.936647450000000, 0.164660160000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 18 coordinates: [ 0.397004920000000, 0.811819000000000, 0.835082220000000 ] mass: 114.818000 reduced_to: 18 - symbol: In # 19 coordinates: [ 0.145537890000000, 0.936647450000000, 0.335339840000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 20 coordinates: [ 0.602995080000000, 0.811819000000000, 0.664917780000000 ] mass: 114.818000 reduced_to: 20 - symbol: In # 21 coordinates: [ 0.145537890000000, 0.063352550000000, 0.835339840000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 22 coordinates: [ 0.854462110000000, 0.063352550000000, 0.664660160000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 23 coordinates: [ 0.397004920000000, 0.188181000000000, 0.335082220000000 ] mass: 114.818000 reduced_to: 23 - symbol: In # 24 coordinates: [ 0.602995080000000, 0.188181000000000, 0.164917780000000 ] mass: 114.818000 reduced_to: 24 - symbol: In # 25 coordinates: [ 0.354462110000000, 0.436647450000000, 0.164660160000000 ] mass: 114.818000 reduced_to: 17 - symbol: In # 26 coordinates: [ 0.897004920000000, 0.311819000000000, 0.835082220000000 ] mass: 114.818000 reduced_to: 18 - symbol: In # 27 coordinates: [ 0.645537890000000, 0.436647450000000, 0.335339840000000 ] mass: 114.818000 reduced_to: 19 - symbol: In # 28 coordinates: [ 0.102995080000000, 0.311819000000000, 0.664917780000000 ] mass: 114.818000 reduced_to: 20 - symbol: In # 29 coordinates: [ 0.645537890000000, 0.563352550000000, 0.835339840000000 ] mass: 114.818000 reduced_to: 21 - symbol: In # 30 coordinates: [ 0.354462110000000, 0.563352550000000, 0.664660160000000 ] mass: 114.818000 reduced_to: 22 - symbol: In # 31 coordinates: [ 0.897004920000000, 0.688181000000000, 0.335082220000000 ] mass: 114.818000 reduced_to: 23 - symbol: In # 32 coordinates: [ 0.102995080000000, 0.688181000000000, 0.164917780000000 ] mass: 114.818000 reduced_to: 24 - symbol: S # 33 coordinates: [ 0.500000000000000, 0.572185160000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 34 coordinates: [ 0.455486650000000, 0.312616210000000, 0.070589410000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 35 coordinates: [ 0.544513350000000, 0.312616210000000, 0.429410590000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 36 coordinates: [ 0.740060310000000, 0.187770390000000, 0.749639060000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 37 coordinates: [ 0.455486650000000, 0.687383790000000, 0.570589410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 38 coordinates: [ 0.705590870000000, 0.062744860000000, 0.071998290000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 39 coordinates: [ 0.544513350000000, 0.687383790000000, 0.929410590000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 40 coordinates: [ 0.294409130000000, 0.937255140000000, 0.928001710000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 41 coordinates: [ 0.500000000000000, 0.947511710000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 42 coordinates: [ 0.705590870000000, 0.937255140000000, 0.571998290000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 43 coordinates: [ 0.740060310000000, 0.812229610000000, 0.249639060000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 44 coordinates: [ 0.259939690000000, 0.187770390000000, 0.750360940000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 45 coordinates: [ 0.500000000000000, 0.427814840000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 46 coordinates: [ 0.500000000000000, 0.052488290000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 47 coordinates: [ 0.259939690000000, 0.812229610000000, 0.250360940000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 48 coordinates: [ 0.294409130000000, 0.062744860000000, 0.428001710000000 ] mass: 32.065000 reduced_to: 48 - symbol: S # 49 coordinates: [ 0.000000000000000, 0.072185160000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 33 - symbol: S # 50 coordinates: [ 0.955486650000000, 0.812616210000000, 0.070589410000000 ] mass: 32.065000 reduced_to: 34 - symbol: S # 51 coordinates: [ 0.044513350000000, 0.812616210000000, 0.429410590000000 ] mass: 32.065000 reduced_to: 35 - symbol: S # 52 coordinates: [ 0.240060310000000, 0.687770390000000, 0.749639060000000 ] mass: 32.065000 reduced_to: 36 - symbol: S # 53 coordinates: [ 0.955486650000000, 0.187383790000000, 0.570589410000000 ] mass: 32.065000 reduced_to: 37 - symbol: S # 54 coordinates: [ 0.205590870000000, 0.562744860000000, 0.071998290000000 ] mass: 32.065000 reduced_to: 38 - symbol: S # 55 coordinates: [ 0.044513350000000, 0.187383790000000, 0.929410590000000 ] mass: 32.065000 reduced_to: 39 - symbol: S # 56 coordinates: [ 0.794409130000000, 0.437255140000000, 0.928001710000000 ] mass: 32.065000 reduced_to: 40 - symbol: S # 57 coordinates: [ 0.000000000000000, 0.447511710000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 41 - symbol: S # 58 coordinates: [ 0.205590870000000, 0.437255140000000, 0.571998290000000 ] mass: 32.065000 reduced_to: 42 - symbol: S # 59 coordinates: [ 0.240060310000000, 0.312229610000000, 0.249639060000000 ] mass: 32.065000 reduced_to: 43 - symbol: S # 60 coordinates: [ 0.759939690000000, 0.687770390000000, 0.750360940000000 ] mass: 32.065000 reduced_to: 44 - symbol: S # 61 coordinates: [ 0.000000000000000, 0.927814840000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 45 - symbol: S # 62 coordinates: [ 0.000000000000000, 0.552488290000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 46 - symbol: S # 63 coordinates: [ 0.759939690000000, 0.312229610000000, 0.250360940000000 ] mass: 32.065000 reduced_to: 47 - symbol: S # 64 coordinates: [ 0.794409130000000, 0.562744860000000, 0.428001710000000 ] mass: 32.065000 reduced_to: 48supercell: lattice: - [ 11.144113330000000, 0.000000000000000, -0.006263900000000 ] # a - [ 0.000000000000000, 22.288591780000001, 0.000000000000000 ] # b - [ -2.786210970000000, 0.000000000000000, 16.000235470000000 ] # c points: - symbol: Cs # 1 coordinates: [ 0.463859150000000, 0.406111895000000, 0.107422250000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 2 coordinates: [ 0.463859150000000, 0.906111895000000, 0.107422250000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 3 coordinates: [ 0.214431420000000, 0.030917195000000, 0.108147500000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 4 coordinates: [ 0.214431420000000, 0.530917195000000, 0.108147500000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 5 coordinates: [ 0.785568580000000, 0.469082805000000, 0.891852500000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 6 coordinates: [ 0.785568580000000, 0.969082805000000, 0.891852500000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 7 coordinates: [ 0.785568580000000, 0.030917195000000, 0.391852500000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 8 coordinates: [ 0.785568580000000, 0.530917195000000, 0.391852500000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 9 coordinates: [ 0.536140850000000, 0.406111895000000, 0.392577750000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 10 coordinates: [ 0.536140850000000, 0.906111895000000, 0.392577750000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 11 coordinates: [ 0.536140850000000, 0.093888105000000, 0.892577750000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 12 coordinates: [ 0.536140850000000, 0.593888105000000, 0.892577750000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 13 coordinates: [ 0.463859150000000, 0.093888105000000, 0.607422250000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 14 coordinates: [ 0.463859150000000, 0.593888105000000, 0.607422250000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 15 coordinates: [ 0.214431420000000, 0.469082805000000, 0.608147500000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 16 coordinates: [ 0.214431420000000, 0.969082805000000, 0.608147500000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 17 coordinates: [ 0.963859150000000, 0.156111895000000, 0.107422250000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 18 coordinates: [ 0.963859150000000, 0.656111895000000, 0.107422250000000 ] mass: 132.905452 reduced_to: 1 - symbol: Cs # 19 coordinates: [ 0.714431420000000, 0.280917195000000, 0.108147500000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 20 coordinates: [ 0.714431420000000, 0.780917195000000, 0.108147500000000 ] mass: 132.905452 reduced_to: 3 - symbol: Cs # 21 coordinates: [ 0.285568580000000, 0.219082805000000, 0.891852500000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 22 coordinates: [ 0.285568580000000, 0.719082805000000, 0.891852500000000 ] mass: 132.905452 reduced_to: 5 - symbol: Cs # 23 coordinates: [ 0.285568580000000, 0.280917195000000, 0.391852500000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 24 coordinates: [ 0.285568580000000, 0.780917195000000, 0.391852500000000 ] mass: 132.905452 reduced_to: 7 - symbol: Cs # 25 coordinates: [ 0.036140850000000, 0.156111895000000, 0.392577750000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 26 coordinates: [ 0.036140850000000, 0.656111895000000, 0.392577750000000 ] mass: 132.905452 reduced_to: 9 - symbol: Cs # 27 coordinates: [ 0.036140850000000, 0.343888105000000, 0.892577750000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 28 coordinates: [ 0.036140850000000, 0.843888105000000, 0.892577750000000 ] mass: 132.905452 reduced_to: 11 - symbol: Cs # 29 coordinates: [ 0.963859150000000, 0.343888105000000, 0.607422250000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 30 coordinates: [ 0.963859150000000, 0.843888105000000, 0.607422250000000 ] mass: 132.905452 reduced_to: 13 - symbol: Cs # 31 coordinates: [ 0.714431420000000, 0.219082805000000, 0.608147500000000 ] mass: 132.905452 reduced_to: 15 - symbol: Cs # 32 coordinates: [ 0.714431420000000, 0.719082805000000, 0.608147500000000 ] mass: 132.905452 reduced_to: 15 - symbol: In # 33 coordinates: [ 0.854462110000000, 0.468323725000000, 0.164660160000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 34 coordinates: [ 0.854462110000000, 0.968323725000000, 0.164660160000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 35 coordinates: [ 0.397004920000000, 0.405909500000000, 0.835082220000000 ] mass: 114.818000 reduced_to: 35 - symbol: In # 36 coordinates: [ 0.397004920000000, 0.905909500000000, 0.835082220000000 ] mass: 114.818000 reduced_to: 35 - symbol: In # 37 coordinates: [ 0.145537890000000, 0.468323725000000, 0.335339840000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 38 coordinates: [ 0.145537890000000, 0.968323725000000, 0.335339840000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 39 coordinates: [ 0.602995080000000, 0.405909500000000, 0.664917780000000 ] mass: 114.818000 reduced_to: 39 - symbol: In # 40 coordinates: [ 0.602995080000000, 0.905909500000000, 0.664917780000000 ] mass: 114.818000 reduced_to: 39 - symbol: In # 41 coordinates: [ 0.145537890000000, 0.031676275000000, 0.835339840000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 42 coordinates: [ 0.145537890000000, 0.531676275000000, 0.835339840000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 43 coordinates: [ 0.854462110000000, 0.031676275000000, 0.664660160000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 44 coordinates: [ 0.854462110000000, 0.531676275000000, 0.664660160000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 45 coordinates: [ 0.397004920000000, 0.094090500000000, 0.335082220000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 46 coordinates: [ 0.397004920000000, 0.594090500000000, 0.335082220000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 47 coordinates: [ 0.602995080000000, 0.094090500000000, 0.164917780000000 ] mass: 114.818000 reduced_to: 47 - symbol: In # 48 coordinates: [ 0.602995080000000, 0.594090500000000, 0.164917780000000 ] mass: 114.818000 reduced_to: 47 - symbol: In # 49 coordinates: [ 0.354462110000000, 0.218323725000000, 0.164660160000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 50 coordinates: [ 0.354462110000000, 0.718323725000000, 0.164660160000000 ] mass: 114.818000 reduced_to: 33 - symbol: In # 51 coordinates: [ 0.897004920000000, 0.155909500000000, 0.835082220000000 ] mass: 114.818000 reduced_to: 35 - symbol: In # 52 coordinates: [ 0.897004920000000, 0.655909500000000, 0.835082220000000 ] mass: 114.818000 reduced_to: 35 - symbol: In # 53 coordinates: [ 0.645537890000000, 0.218323725000000, 0.335339840000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 54 coordinates: [ 0.645537890000000, 0.718323725000000, 0.335339840000000 ] mass: 114.818000 reduced_to: 37 - symbol: In # 55 coordinates: [ 0.102995080000000, 0.155909500000000, 0.664917780000000 ] mass: 114.818000 reduced_to: 39 - symbol: In # 56 coordinates: [ 0.102995080000000, 0.655909500000000, 0.664917780000000 ] mass: 114.818000 reduced_to: 39 - symbol: In # 57 coordinates: [ 0.645537890000000, 0.281676275000000, 0.835339840000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 58 coordinates: [ 0.645537890000000, 0.781676275000000, 0.835339840000000 ] mass: 114.818000 reduced_to: 41 - symbol: In # 59 coordinates: [ 0.354462110000000, 0.281676275000000, 0.664660160000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 60 coordinates: [ 0.354462110000000, 0.781676275000000, 0.664660160000000 ] mass: 114.818000 reduced_to: 43 - symbol: In # 61 coordinates: [ 0.897004920000000, 0.344090500000000, 0.335082220000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 62 coordinates: [ 0.897004920000000, 0.844090500000000, 0.335082220000000 ] mass: 114.818000 reduced_to: 45 - symbol: In # 63 coordinates: [ 0.102995080000000, 0.344090500000000, 0.164917780000000 ] mass: 114.818000 reduced_to: 47 - symbol: In # 64 coordinates: [ 0.102995080000000, 0.844090500000000, 0.164917780000000 ] mass: 114.818000 reduced_to: 47 - symbol: S # 65 coordinates: [ 0.500000000000000, 0.286092580000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 66 coordinates: [ 0.500000000000000, 0.786092580000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 67 coordinates: [ 0.455486650000000, 0.156308105000000, 0.070589410000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 68 coordinates: [ 0.455486650000000, 0.656308105000000, 0.070589410000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 69 coordinates: [ 0.544513350000000, 0.156308105000000, 0.429410590000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 70 coordinates: [ 0.544513350000000, 0.656308105000000, 0.429410590000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 71 coordinates: [ 0.740060310000000, 0.093885195000000, 0.749639060000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 72 coordinates: [ 0.740060310000000, 0.593885195000000, 0.749639060000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 73 coordinates: [ 0.455486650000000, 0.343691895000000, 0.570589410000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 74 coordinates: [ 0.455486650000000, 0.843691895000000, 0.570589410000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 75 coordinates: [ 0.705590870000000, 0.031372430000000, 0.071998290000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 76 coordinates: [ 0.705590870000000, 0.531372430000000, 0.071998290000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 77 coordinates: [ 0.544513350000000, 0.343691895000000, 0.929410590000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 78 coordinates: [ 0.544513350000000, 0.843691895000000, 0.929410590000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 79 coordinates: [ 0.294409130000000, 0.468627570000000, 0.928001710000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 80 coordinates: [ 0.294409130000000, 0.968627570000000, 0.928001710000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 81 coordinates: [ 0.500000000000000, 0.473755855000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 82 coordinates: [ 0.500000000000000, 0.973755855000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 83 coordinates: [ 0.705590870000000, 0.468627570000000, 0.571998290000000 ] mass: 32.065000 reduced_to: 83 - symbol: S # 84 coordinates: [ 0.705590870000000, 0.968627570000000, 0.571998290000000 ] mass: 32.065000 reduced_to: 83 - symbol: S # 85 coordinates: [ 0.740060310000000, 0.406114805000000, 0.249639060000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 86 coordinates: [ 0.740060310000000, 0.906114805000000, 0.249639060000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 87 coordinates: [ 0.259939690000000, 0.093885195000000, 0.750360940000000 ] mass: 32.065000 reduced_to: 87 - symbol: S # 88 coordinates: [ 0.259939690000000, 0.593885195000000, 0.750360940000000 ] mass: 32.065000 reduced_to: 87 - symbol: S # 89 coordinates: [ 0.500000000000000, 0.213907420000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 90 coordinates: [ 0.500000000000000, 0.713907420000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 91 coordinates: [ 0.500000000000000, 0.026244145000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 92 coordinates: [ 0.500000000000000, 0.526244145000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 93 coordinates: [ 0.259939690000000, 0.406114805000000, 0.250360940000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 94 coordinates: [ 0.259939690000000, 0.906114805000000, 0.250360940000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 95 coordinates: [ 0.294409130000000, 0.031372430000000, 0.428001710000000 ] mass: 32.065000 reduced_to: 95 - symbol: S # 96 coordinates: [ 0.294409130000000, 0.531372430000000, 0.428001710000000 ] mass: 32.065000 reduced_to: 95 - symbol: S # 97 coordinates: [ 0.000000000000000, 0.036092580000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 98 coordinates: [ 0.000000000000000, 0.536092580000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 65 - symbol: S # 99 coordinates: [ 0.955486650000000, 0.406308105000000, 0.070589410000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 100 coordinates: [ 0.955486650000000, 0.906308105000000, 0.070589410000000 ] mass: 32.065000 reduced_to: 67 - symbol: S # 101 coordinates: [ 0.044513350000000, 0.406308105000000, 0.429410590000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 102 coordinates: [ 0.044513350000000, 0.906308105000000, 0.429410590000000 ] mass: 32.065000 reduced_to: 69 - symbol: S # 103 coordinates: [ 0.240060310000000, 0.343885195000000, 0.749639060000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 104 coordinates: [ 0.240060310000000, 0.843885195000000, 0.749639060000000 ] mass: 32.065000 reduced_to: 71 - symbol: S # 105 coordinates: [ 0.955486650000000, 0.093691895000000, 0.570589410000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 106 coordinates: [ 0.955486650000000, 0.593691895000000, 0.570589410000000 ] mass: 32.065000 reduced_to: 73 - symbol: S # 107 coordinates: [ 0.205590870000000, 0.281372430000000, 0.071998290000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 108 coordinates: [ 0.205590870000000, 0.781372430000000, 0.071998290000000 ] mass: 32.065000 reduced_to: 75 - symbol: S # 109 coordinates: [ 0.044513350000000, 0.093691895000000, 0.929410590000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 110 coordinates: [ 0.044513350000000, 0.593691895000000, 0.929410590000000 ] mass: 32.065000 reduced_to: 77 - symbol: S # 111 coordinates: [ 0.794409130000000, 0.218627570000000, 0.928001710000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 112 coordinates: [ 0.794409130000000, 0.718627570000000, 0.928001710000000 ] mass: 32.065000 reduced_to: 79 - symbol: S # 113 coordinates: [ 0.000000000000000, 0.223755855000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 114 coordinates: [ 0.000000000000000, 0.723755855000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 81 - symbol: S # 115 coordinates: [ 0.205590870000000, 0.218627570000000, 0.571998290000000 ] mass: 32.065000 reduced_to: 83 - symbol: S # 116 coordinates: [ 0.205590870000000, 0.718627570000000, 0.571998290000000 ] mass: 32.065000 reduced_to: 83 - symbol: S # 117 coordinates: [ 0.240060310000000, 0.156114805000000, 0.249639060000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 118 coordinates: [ 0.240060310000000, 0.656114805000000, 0.249639060000000 ] mass: 32.065000 reduced_to: 85 - symbol: S # 119 coordinates: [ 0.759939690000000, 0.343885195000000, 0.750360940000000 ] mass: 32.065000 reduced_to: 87 - symbol: S # 120 coordinates: [ 0.759939690000000, 0.843885195000000, 0.750360940000000 ] mass: 32.065000 reduced_to: 87 - symbol: S # 121 coordinates: [ 0.000000000000000, 0.463907420000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 122 coordinates: [ 0.000000000000000, 0.963907420000000, 0.750000000000000 ] mass: 32.065000 reduced_to: 89 - symbol: S # 123 coordinates: [ 0.000000000000000, 0.276244145000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 124 coordinates: [ 0.000000000000000, 0.776244145000000, 0.250000000000000 ] mass: 32.065000 reduced_to: 91 - symbol: S # 125 coordinates: [ 0.759939690000000, 0.156114805000000, 0.250360940000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 126 coordinates: [ 0.759939690000000, 0.656114805000000, 0.250360940000000 ] mass: 32.065000 reduced_to: 93 - symbol: S # 127 coordinates: [ 0.794409130000000, 0.281372430000000, 0.428001710000000 ] mass: 32.065000 reduced_to: 95 - symbol: S # 128 coordinates: [ 0.794409130000000, 0.781372430000000, 0.428001710000000 ] mass: 32.065000 reduced_to: 95displacements:- atom: 1 displacement: [ 0.0099999984203223, 0.0000000000000000, -0.0000056208141689 ] forces: - [ -0.0134479600000000, 0.0055573500000000, -0.0002591900000000 ] - [ 0.0001496000000000, -0.0004125600000000, -0.0002739200000000 ] - [ -0.0002340700000000, 0.0003011300000000, 0.0002640300000000 ] - [ 0.0015541300000000, -0.0024324800000000, 0.0001631700000000 ] - [ 0.0006315000000000, -0.0001738900000000, -0.0006426300000000 ] - [ 0.0002370100000000, -0.0002643900000000, -0.0002459500000000 ] - [ 0.0002337900000000, 0.0002611700000000, -0.0002571800000000 ] - [ 0.0002311300000000, 0.0004034200000000, -0.0000796800000000 ] - [ -0.0006907300000000, -0.0004388300000000, 0.0002726300000000 ] - [ -0.0001618700000000, -0.0004139400000000, 0.0002735900000000 ] - [ -0.0001791800000000, 0.0003951800000000, 0.0002941900000000 ] - [ -0.0003314800000000, 0.0005363900000000, 0.0000278200000000 ] - [ 0.0001410000000000, 0.0004110000000000, -0.0002985000000000 ] - [ 0.0001220000000000, 0.0004268900000000, -0.0002852300000000 ] - [ -0.0002448300000000, -0.0002318500000000, 0.0002572400000000 ] - [ -0.0002354300000000, -0.0002626600000000, 0.0002481300000000 ] - [ 0.0003787100000000, -0.0004120700000000, -0.0002751800000000 ] - [ 0.0003784900000000, -0.0004099700000000, -0.0002720100000000 ] - [ 0.0015124600000000, -0.0023970300000000, 0.0003413600000000 ] - [ -0.0002336800000000, 0.0003025200000000, 0.0002429000000000 ] - [ 0.0000481000000000, -0.0001682200000000, -0.0000057600000000 ] - [ 0.0002079100000000, -0.0002897300000000, -0.0002732300000000 ] - [ 0.0002290400000000, 0.0004012500000000, -0.0004221300000000 ] - [ 0.0002303800000000, 0.0002600400000000, -0.0002453400000000 ] - [ -0.0001064000000000, -0.0004290500000000, 0.0002556300000000 ] - [ -0.0001064400000000, -0.0004260600000000, 0.0003006900000000 ] - [ 0.0002452600000000, 0.0005100100000000, 0.0006869600000000 ] - [ -0.0001505200000000, 0.0004235300000000, 0.0002673300000000 ] - [ 0.0001688000000000, 0.0004451000000000, -0.0002448700000000 ] - [ 0.0001578600000000, 0.0004213300000000, -0.0002645100000000 ] - [ -0.0002353800000000, -0.0002768700000000, 0.0002388300000000 ] - [ -0.0002345600000000, -0.0002672700000000, 0.0002704100000000 ] - [ 0.0024705100000000, 0.0003377300000000, 0.0003466000000000 ] - [ -0.0003397700000000, -0.0003383100000000, 0.0002677900000000 ] - [ -0.0013362400000000, 0.0016959800000000, -0.0001999100000000 ] - [ 0.0000943000000000, 0.0005847000000000, -0.0001830400000000 ] - [ 0.0015944100000000, -0.0013847100000000, -0.0011801500000000 ] - [ 0.0003580600000000, -0.0003299100000000, -0.0002622600000000 ] - [ -0.0001458000000000, 0.0006637100000000, 0.0000836200000000 ] - [ -0.0001146100000000, 0.0005788900000000, 0.0001833400000000 ] - [ 0.0003371300000000, 0.0003743900000000, -0.0002663600000000 ] - [ 0.0008305500000000, 0.0000691000000000, 0.0001646600000000 ] - [ -0.0003182100000000, 0.0003467600000000, 0.0002583800000000 ] - [ -0.0002725000000000, 0.0003150100000000, 0.0003266900000000 ] - [ -0.0000256800000000, -0.0005134000000000, -0.0002553500000000 ] - [ -0.0001381800000000, -0.0005494200000000, -0.0000437700000000 ] - [ -0.0002067700000000, -0.0006029700000000, 0.0000937900000000 ] - [ -0.0009669200000000, 0.0004066300000000, 0.0010501200000000 ] - [ -0.0012101100000000, 0.0006352800000000, -0.0005970200000000 ] - [ -0.0004483200000000, -0.0003806400000000, 0.0003619800000000 ] - [ 0.0002690900000000, 0.0004793000000000, -0.0002447900000000 ] - [ 0.0002702300000000, 0.0004814100000000, -0.0001205200000000 ] - [ 0.0001000500000000, -0.0003290800000000, -0.0004133200000000 ] - [ 0.0002164000000000, -0.0002907600000000, -0.0001979500000000 ] - [ -0.0000898600000000, 0.0005856400000000, 0.0001831500000000 ] - [ -0.0000131700000000, 0.0005491900000000, 0.0002554500000000 ] - [ 0.0008404800000000, 0.0000313900000000, -0.0007271800000000 ] - [ 0.0003289000000000, 0.0003687400000000, -0.0002793500000000 ] - [ -0.0004729900000000, 0.0004316600000000, 0.0001790100000000 ] - [ -0.0003728300000000, 0.0003498400000000, 0.0002575200000000 ] - [ 0.0013621400000000, -0.0015988900000000, 0.0007411100000000 ] - [ 0.0001221700000000, -0.0005475400000000, -0.0001896700000000 ] - [ 0.0027058900000000, 0.0001072000000000, 0.0000909900000000 ] - [ -0.0001017900000000, -0.0005576700000000, 0.0001886500000000 ] - [ 0.0004808600000000, 0.0000385700000000, 0.0002757600000000 ] - [ 0.0000347500000000, -0.0000632300000000, -0.0000037400000000 ] - [ 0.0002076900000000, -0.0003944000000000, -0.0001936600000000 ] - [ 0.0002068300000000, -0.0003986700000000, -0.0002566800000000 ] - [ 0.0001694800000000, -0.0003008800000000, 0.0002724500000000 ] - [ 0.0001716500000000, -0.0002994500000000, 0.0001833600000000 ] - [ 0.0003535800000000, 0.0002862100000000, 0.0004080400000000 ] - [ 0.0003135100000000, 0.0002302800000000, 0.0003843200000000 ] - [ -0.0000551400000000, 0.0003041400000000, -0.0001760000000000 ] - [ -0.0000886900000000, 0.0003066600000000, -0.0002202300000000 ] - [ -0.0002529200000000, 0.0001162500000000, -0.0005056500000000 ] - [ -0.0003945700000000, -0.0006238400000000, -0.0008584000000000 ] - [ 0.0014956000000000, -0.0009323900000000, -0.0013454800000000 ] - [ 0.0000975600000000, 0.0003036900000000, 0.0002320300000000 ] - [ 0.0016260900000000, -0.0012774000000000, 0.0019138700000000 ] - [ 0.0002767900000000, -0.0001416200000000, 0.0005056500000000 ] - [ 0.0002090900000000, -0.0010695800000000, 0.0000469800000000 ] - [ 0.0000039000000000, -0.0008573000000000, -0.0000011100000000 ] - [ -0.0002785400000000, -0.0001604300000000, -0.0005563200000000 ] - [ -0.0002754200000000, -0.0001311800000000, -0.0005019600000000 ] - [ 0.0025923700000000, -0.0004028600000000, 0.0025038400000000 ] - [ 0.0003785900000000, -0.0002639600000000, 0.0003900800000000 ] - [ -0.0003812800000000, 0.0002326300000000, -0.0004002200000000 ] - [ -0.0004060600000000, 0.0003935600000000, -0.0005502100000000 ] - [ 0.0000820600000000, 0.0001795400000000, 0.0001998100000000 ] - [ 0.0000165600000000, 0.0000344200000000, 0.0000245700000000 ] - [ 0.0000345000000000, 0.0008417500000000, 0.0000040600000000 ] - [ 0.0004757200000000, 0.0009409800000000, -0.0002715100000000 ] - [ 0.0016983700000000, -0.0003800400000000, -0.0024024400000000 ] - [ -0.0003859400000000, -0.0002634000000000, -0.0003900600000000 ] - [ 0.0002663500000000, 0.0000833900000000, 0.0005588000000000 ] - [ 0.0003539100000000, 0.0004713000000000, 0.0006471800000000 ] - [ -0.0000104200000000, -0.0000611400000000, -0.0000003400000000 ] - [ -0.0010402700000000, -0.0000177700000000, -0.0002272600000000 ] - [ -0.0016275700000000, 0.0000429800000000, -0.0002194700000000 ] - [ -0.0000905000000000, -0.0003261300000000, -0.0002238300000000 ] - [ -0.0005700000000000, -0.0003903500000000, 0.0002257000000000 ] - [ 0.0000803200000000, -0.0003218400000000, 0.0002228600000000 ] - [ 0.0006890600000000, 0.0001051900000000, 0.0004036800000000 ] - [ 0.0003871000000000, 0.0002503300000000, 0.0003883100000000 ] - [ -0.0001136000000000, 0.0003051100000000, -0.0002225900000000 ] - [ -0.0001419300000000, 0.0002968800000000, -0.0002875100000000 ] - [ -0.0003712900000000, -0.0005924100000000, -0.0001539500000000 ] - [ -0.0002524000000000, 0.0001147800000000, -0.0005125400000000 ] - [ 0.0000464100000000, 0.0003042800000000, 0.0001849900000000 ] - [ -0.0001583900000000, 0.0004820300000000, 0.0000535400000000 ] - [ 0.0000154900000000, 0.0000448500000000, 0.0006811400000000 ] - [ 0.0002281000000000, -0.0001431200000000, 0.0005523700000000 ] - [ -0.0000558500000000, -0.0008740600000000, 0.0000008500000000 ] - [ -0.0000258800000000, -0.0008214800000000, -0.0000286800000000 ] - [ -0.0002840200000000, -0.0001704500000000, -0.0004709700000000 ] - [ -0.0002688200000000, -0.0000965400000000, -0.0005418700000000 ] - [ 0.0005090300000000, -0.0004086000000000, 0.0005953000000000 ] - [ 0.0004760200000000, -0.0001431400000000, 0.0005174400000000 ] - [ -0.0004988900000000, 0.0002232000000000, -0.0002411800000000 ] - [ -0.0003824700000000, 0.0002430300000000, -0.0003772100000000 ] - [ -0.0001600500000000, 0.0000556800000000, -0.0001143700000000 ] - [ -0.0000106500000000, 0.0000429500000000, -0.0000096000000000 ] - [ -0.0010412700000000, 0.0008912900000000, 0.0002280000000000 ] - [ -0.0000109100000000, 0.0008412300000000, -0.0000003100000000 ] - [ -0.0002904800000000, -0.0001433600000000, -0.0005162900000000 ] - [ -0.0002578600000000, -0.0004084200000000, -0.0005939800000000 ] - [ 0.0003522800000000, 0.0004724200000000, 0.0003757000000000 ] - [ 0.0002612500000000, 0.0000811700000000, 0.0004631200000000 ]- atom: 1 displacement: [ -0.0099999984203223, 0.0000000000000000, 0.0000056208141689 ] forces: - [ 0.0130147800000000, -0.0061096500000000, -0.0005119500000000 ] - [ 0.0001596500000000, -0.0004440800000000, -0.0002730400000000 ] - [ -0.0002334700000000, 0.0002206700000000, 0.0002433200000000 ] - [ -0.0020382200000000, 0.0029914500000000, 0.0003434200000000 ] - [ -0.0001510800000000, -0.0003512200000000, 0.0001324600000000 ] - [ 0.0002420200000000, -0.0002622500000000, -0.0002594100000000 ] - [ 0.0002454500000000, 0.0002606100000000, -0.0002484800000000 ] - [ 0.0002477400000000, 0.0001193800000000, -0.0004246800000000 ] - [ 0.0003931000000000, -0.0004173100000000, 0.0002732800000000 ] - [ -0.0001353900000000, -0.0004425100000000, 0.0002750200000000 ] - [ -0.0001185600000000, 0.0004568200000000, 0.0002545500000000 ] - [ 0.0000327700000000, 0.0003150400000000, 0.0005201000000000 ] - [ 0.0001679400000000, 0.0004409200000000, -0.0002482400000000 ] - [ 0.0001868900000000, 0.0004248600000000, -0.0002614700000000 ] - [ -0.0002231900000000, -0.0002949400000000, 0.0002504900000000 ] - [ -0.0002319400000000, -0.0002639400000000, 0.0002592200000000 ] - [ -0.0000691300000000, -0.0004454800000000, -0.0002722500000000 ] - [ -0.0000693400000000, -0.0004456500000000, -0.0002756600000000 ] - [ -0.0019620700000000, 0.0028807400000000, 0.0001653300000000 ] - [ -0.0002336200000000, 0.0002193500000000, 0.0002642300000000 ] - [ 0.0004322300000000, -0.0003580600000000, -0.0005003000000000 ] - [ 0.0002710100000000, -0.0002369800000000, -0.0002327000000000 ] - [ 0.0002503500000000, 0.0001201200000000, -0.0000822100000000 ] - [ 0.0002488200000000, 0.0002617000000000, -0.0002602300000000 ] - [ -0.0001907400000000, -0.0004279800000000, 0.0002935500000000 ] - [ -0.0001908300000000, -0.0004297700000000, 0.0002486200000000 ] - [ -0.0005437900000000, 0.0003408400000000, -0.0001429100000000 ] - [ -0.0001469400000000, 0.0004281100000000, 0.0002813300000000 ] - [ 0.0001403200000000, 0.0004070000000000, -0.0003018200000000 ] - [ 0.0001512800000000, 0.0004301200000000, -0.0002824000000000 ] - [ -0.0002324000000000, -0.0002493900000000, 0.0002690900000000 ] - [ -0.0002330400000000, -0.0002598100000000, 0.0002369900000000 ] - [ -0.0031338800000000, -0.0010552300000000, 0.0002053900000000 ] - [ -0.0003438100000000, -0.0003972200000000, 0.0002759600000000 ] - [ 0.0015513000000000, -0.0005236200000000, -0.0001505900000000 ] - [ 0.0001224400000000, 0.0005860700000000, -0.0001760300000000 ] - [ -0.0009016300000000, 0.0006419700000000, 0.0006460400000000 ] - [ 0.0003371000000000, -0.0004054300000000, -0.0002796100000000 ] - [ -0.0000592600000000, 0.0005080300000000, 0.0002763700000000 ] - [ -0.0000906900000000, 0.0005922600000000, 0.0001771000000000 ] - [ 0.0003586100000000, 0.0003563700000000, -0.0002744500000000 ] - [ -0.0001278600000000, 0.0006565800000000, -0.0007043200000000 ] - [ -0.0003658600000000, 0.0003835400000000, 0.0002837700000000 ] - [ -0.0004105900000000, 0.0004145400000000, 0.0002169800000000 ] - [ 0.0002431500000000, -0.0006623000000000, -0.0001036600000000 ] - [ 0.0003597600000000, -0.0006289300000000, -0.0003161300000000 ] - [ 0.0000013100000000, -0.0005730700000000, 0.0002670800000000 ] - [ 0.0007529600000000, -0.0015825400000000, -0.0006852900000000 ] - [ 0.0005340100000000, -0.0013711300000000, 0.0011451400000000 ] - [ -0.0002354100000000, -0.0003543700000000, 0.0001797900000000 ] - [ -0.0000521500000000, 0.0006920000000000, -0.0001127400000000 ] - [ -0.0000532200000000, 0.0006892800000000, -0.0002385700000000 ] - [ 0.0005902500000000, -0.0004046700000000, -0.0001309000000000 ] - [ 0.0004779900000000, -0.0004448200000000, -0.0003410000000000 ] - [ -0.0001145200000000, 0.0005861800000000, 0.0001767800000000 ] - [ -0.0001900900000000, 0.0006208900000000, 0.0001065200000000 ] - [ -0.0001512900000000, 0.0007036400000000, 0.0001887900000000 ] - [ 0.0003658200000000, 0.0003619400000000, -0.0002622300000000 ] - [ -0.0002108000000000, 0.0002989300000000, 0.0003646100000000 ] - [ -0.0003111600000000, 0.0003801300000000, 0.0002856600000000 ] - [ -0.0011413000000000, 0.0004288900000000, -0.0010912700000000 ] - [ 0.0000945500000000, -0.0006285400000000, -0.0001695700000000 ] - [ -0.0029291200000000, -0.0012998600000000, 0.0002788400000000 ] - [ -0.0001034500000000, -0.0006184000000000, 0.0001718600000000 ] - [ -0.0004724700000000, -0.0001078200000000, -0.0002861200000000 ] - [ -0.0000288100000000, -0.0000194200000000, 0.0000042000000000 ] - [ -0.0003973500000000, -0.0002146500000000, -0.0002538800000000 ] - [ -0.0003952600000000, -0.0002103400000000, -0.0001912500000000 ] - [ 0.0000311600000000, -0.0003095100000000, 0.0001771400000000 ] - [ 0.0000293200000000, -0.0003084100000000, 0.0002661700000000 ] - [ 0.0004166600000000, 0.0001995800000000, 0.0003556800000000 ] - [ 0.0004567900000000, 0.0002552700000000, 0.0003800800000000 ] - [ -0.0001338700000000, 0.0003002500000000, -0.0002716600000000 ] - [ -0.0001003600000000, 0.0002982300000000, -0.0002270800000000 ] - [ -0.0002974400000000, 0.0001653900000000, -0.0005129900000000 ] - [ -0.0001318700000000, 0.0009158200000000, -0.0001632600000000 ] - [ -0.0012859700000000, 0.0015177800000000, 0.0017615200000000 ] - [ 0.0001031800000000, 0.0003007900000000, 0.0002169400000000 ] - [ -0.0010731900000000, 0.0010100800000000, -0.0009273400000000 ] - [ 0.0002850500000000, -0.0001445700000000, 0.0005150200000000 ] - [ -0.0002019100000000, -0.0006570000000000, -0.0000472500000000 ] - [ 0.0000019600000000, -0.0008695700000000, 0.0000017400000000 ] - [ -0.0002717500000000, -0.0001255000000000, -0.0004628500000000 ] - [ -0.0002745800000000, -0.0001548400000000, -0.0005165800000000 ] - [ -0.0017307600000000, -0.0000996800000000, -0.0016501100000000 ] - [ 0.0003919800000000, -0.0002262900000000, 0.0003734300000000 ] - [ -0.0003775500000000, 0.0002528800000000, -0.0003616000000000 ] - [ -0.0003537100000000, 0.0000945800000000, -0.0002139400000000 ] - [ -0.0000766500000000, -0.0001040100000000, -0.0002006300000000 ] - [ -0.0000106000000000, 0.0000437800000000, -0.0000232300000000 ] - [ -0.0000286800000000, 0.0008808200000000, -0.0000030300000000 ] - [ -0.0004720000000000, 0.0007699500000000, 0.0002635600000000 ] - [ -0.0025505400000000, -0.0000977900000000, 0.0017333400000000 ] - [ -0.0003728400000000, -0.0002269700000000, -0.0003719500000000 ] - [ 0.0002952700000000, 0.0001980600000000, 0.0004612800000000 ] - [ 0.0002062300000000, -0.0001907200000000, 0.0003711300000000 ] - [ 0.0000161700000000, -0.0000212800000000, 0.0000006500000000 ] - [ 0.0010436900000000, -0.0000681400000000, 0.0002230300000000 ] - [ 0.0014378300000000, -0.0006522600000000, -0.0002289800000000 ] - [ -0.0000988300000000, -0.0002830800000000, -0.0002231000000000 ] - [ 0.0007698500000000, -0.0002191300000000, 0.0002268900000000 ] - [ 0.0001204400000000, -0.0002874500000000, 0.0002260900000000 ] - [ 0.0000807300000000, 0.0003792200000000, 0.0003593300000000 ] - [ 0.0003833700000000, 0.0002353100000000, 0.0003754400000000 ] - [ -0.0000754600000000, 0.0002996300000000, -0.0002249600000000 ] - [ -0.0000474100000000, 0.0003081400000000, -0.0001601400000000 ] - [ -0.0002043200000000, 0.0008598800000000, -0.0008675900000000 ] - [ -0.0002977000000000, 0.0001664200000000, -0.0005059400000000 ] - [ 0.0001542600000000, 0.0003003800000000, 0.0002643100000000 ] - [ 0.0003577800000000, 0.0001230100000000, 0.0003968600000000 ] - [ 0.0005471800000000, -0.0003314000000000, 0.0003409300000000 ] - [ 0.0003335800000000, -0.0001427600000000, 0.0004683200000000 ] - [ 0.0000613700000000, -0.0008528600000000, 0.0000002400000000 ] - [ 0.0000313600000000, -0.0009053700000000, 0.0000292900000000 ] - [ -0.0002663100000000, -0.0001159900000000, -0.0005482800000000 ] - [ -0.0002810700000000, -0.0001886900000000, -0.0004770700000000 ] - [ 0.0002603200000000, -0.0000808900000000, 0.0001668300000000 ] - [ 0.0002930100000000, -0.0003475400000000, 0.0002450100000000 ] - [ -0.0002578500000000, 0.0002626100000000, -0.0005214700000000 ] - [ -0.0003757800000000, 0.0002426300000000, -0.0003845500000000 ] - [ 0.0001635200000000, 0.0000225600000000, 0.0001144500000000 ] - [ 0.0000163500000000, 0.0000346900000000, 0.0000110200000000 ] - [ 0.0010481100000000, 0.0008342700000000, -0.0002312900000000 ] - [ 0.0000165900000000, 0.0008811000000000, 0.0000014900000000 ] - [ -0.0004665100000000, -0.0003463700000000, -0.0002468600000000 ] - [ -0.0004989600000000, -0.0000825900000000, -0.0001691200000000 ] - [ 0.0002110900000000, -0.0001899300000000, 0.0006422400000000 ] - [ 0.0003004000000000, 0.0001999100000000, 0.0005568600000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0059370400000000, -0.0139719300000000, -0.0003765200000000 ] - [ 0.0001678100000000, -0.0001974300000000, -0.0002734600000000 ] - [ -0.0001667900000000, 0.0005003900000000, 0.0002896700000000 ] - [ -0.0029957000000000, 0.0018305100000000, 0.0002968700000000 ] - [ 0.0002907800000000, -0.0006179700000000, -0.0005060400000000 ] - [ 0.0002487100000000, -0.0001276400000000, -0.0002264000000000 ] - [ 0.0001879400000000, 0.0004361800000000, -0.0003223200000000 ] - [ 0.0004251200000000, 0.0000701700000000, -0.0000308400000000 ] - [ -0.0001381300000000, -0.0011892200000000, 0.0002743300000000 ] - [ -0.0001628900000000, -0.0002233900000000, 0.0002719200000000 ] - [ -0.0001819500000000, 0.0005694800000000, 0.0004196700000000 ] - [ -0.0000406400000000, 0.0006742300000000, -0.0002735500000000 ] - [ 0.0001693600000000, 0.0005023600000000, -0.0003401600000000 ] - [ 0.0001535300000000, 0.0003727000000000, -0.0001815100000000 ] - [ -0.0002131200000000, -0.0004176400000000, 0.0002633000000000 ] - [ -0.0002420900000000, -0.0001507000000000, 0.0002371600000000 ] - [ 0.0001699200000000, -0.0002024300000000, -0.0002669700000000 ] - [ 0.0001686400000000, -0.0002026300000000, -0.0002810300000000 ] - [ -0.0028835500000000, 0.0017564900000000, 0.0002131700000000 ] - [ -0.0001655400000000, 0.0004998700000000, 0.0002157600000000 ] - [ 0.0003477400000000, -0.0000040900000000, 0.0002724000000000 ] - [ 0.0002165100000000, -0.0001240500000000, -0.0003927100000000 ] - [ 0.0004274100000000, 0.0000740300000000, -0.0004814400000000 ] - [ 0.0001892600000000, 0.0004357500000000, -0.0001875200000000 ] - [ -0.0001506200000000, -0.0003824500000000, 0.0001555800000000 ] - [ -0.0001479700000000, -0.0003827200000000, 0.0003846000000000 ] - [ -0.0000663800000000, 0.0000716600000000, 0.0005284700000000 ] - [ -0.0001536700000000, 0.0005690400000000, 0.0002436600000000 ] - [ 0.0001353900000000, 0.0002677300000000, -0.0003068200000000 ] - [ 0.0001589600000000, 0.0005474500000000, -0.0002561000000000 ] - [ -0.0002420200000000, -0.0002952200000000, 0.0001814800000000 ] - [ -0.0002325300000000, -0.0001971300000000, 0.0003163600000000 ] - [ 0.0006948300000000, -0.0017782300000000, 0.0011031500000000 ] - [ -0.0004056400000000, 0.0000762700000000, 0.0002070200000000 ] - [ 0.0012742500000000, -0.0011665500000000, -0.0001868300000000 ] - [ 0.0000443800000000, 0.0008781500000000, -0.0001541000000000 ] - [ 0.0004384900000000, -0.0011548300000000, -0.0003521000000000 ] - [ 0.0003694500000000, 0.0000467400000000, -0.0002512800000000 ] - [ -0.0000988800000000, 0.0001283900000000, 0.0002949800000000 ] - [ -0.0000776000000000, 0.0008556900000000, 0.0001494000000000 ] - [ 0.0002820100000000, 0.0006248500000000, -0.0002214100000000 ] - [ 0.0001214800000000, 0.0005734400000000, -0.0007557100000000 ] - [ -0.0003372700000000, 0.0005749200000000, 0.0003109100000000 ] - [ -0.0004246700000000, 0.0002163900000000, 0.0001673200000000 ] - [ 0.0000679900000000, -0.0001040200000000, -0.0004089700000000 ] - [ -0.0008284100000000, 0.0001973600000000, 0.0009599700000000 ] - [ -0.0003391300000000, 0.0000624100000000, 0.0000600900000000 ] - [ 0.0008679500000000, 0.0015738100000000, 0.0003676100000000 ] - [ 0.0006122100000000, 0.0017973300000000, 0.0000738500000000 ] - [ -0.0005798100000000, 0.0002851500000000, 0.0003837600000000 ] - [ 0.0000265900000000, 0.0007562100000000, 0.0000114300000000 ] - [ -0.0000233400000000, 0.0007463700000000, -0.0003589600000000 ] - [ -0.0005888800000000, 0.0004153800000000, -0.0014020600000000 ] - [ 0.0003060200000000, 0.0001155100000000, -0.0000377800000000 ] - [ -0.0001227700000000, 0.0006462000000000, 0.0002336000000000 ] - [ -0.0001193300000000, 0.0006640500000000, 0.0000991600000000 ] - [ 0.0000577300000000, 0.0005936300000000, 0.0002690300000000 ] - [ 0.0003018900000000, 0.0006207100000000, -0.0003513700000000 ] - [ -0.0002504900000000, 0.0001204200000000, 0.0003431500000000 ] - [ -0.0003490100000000, 0.0005857900000000, 0.0002745600000000 ] - [ 0.0001971800000000, -0.0013775000000000, -0.0000936700000000 ] - [ 0.0001277700000000, -0.0001765000000000, -0.0001967800000000 ] - [ 0.0009462100000000, -0.0019993000000000, -0.0006712900000000 ] - [ -0.0001645600000000, -0.0001462600000000, 0.0002368900000000 ] - [ -0.0001617700000000, 0.0024145100000000, -0.0019458200000000 ] - [ -0.0000039100000000, -0.0003886500000000, -0.0000980300000000 ] - [ 0.0000695600000000, -0.0010673000000000, -0.0003079800000000 ] - [ 0.0000623600000000, -0.0010666900000000, -0.0001398000000000 ] - [ 0.0000403500000000, -0.0006573300000000, 0.0005920800000000 ] - [ 0.0000470300000000, -0.0006493700000000, -0.0001477100000000 ] - [ 0.0004001800000000, 0.0000965200000000, 0.0002818300000000 ] - [ 0.0004065700000000, 0.0003099200000000, 0.0004995800000000 ] - [ -0.0000348800000000, 0.0005398100000000, -0.0002116900000000 ] - [ -0.0001553800000000, 0.0001073600000000, -0.0002389800000000 ] - [ -0.0000757500000000, -0.0002510900000000, -0.0005257100000000 ] - [ -0.0012653200000000, 0.0004336600000000, -0.0008368400000000 ] - [ -0.0011956300000000, 0.0019125200000000, 0.0017099000000000 ] - [ 0.0001748300000000, 0.0000740500000000, 0.0002628900000000 ] - [ -0.0009678600000000, 0.0014636400000000, -0.0008846000000000 ] - [ 0.0003720200000000, -0.0003876500000000, 0.0004666100000000 ] - [ -0.0001375500000000, -0.0003397900000000, -0.0000194300000000 ] - [ 0.0000057600000000, -0.0010657500000000, -0.0000067400000000 ] - [ -0.0001536100000000, 0.0001340000000000, -0.0005191300000000 ] - [ -0.0003527100000000, -0.0003574100000000, -0.0004944500000000 ] - [ 0.0004264600000000, 0.0005768700000000, 0.0000029300000000 ] - [ 0.0003858000000000, -0.0005562000000000, 0.0004793700000000 ] - [ -0.0003898300000000, 0.0001106800000000, -0.0004175500000000 ] - [ -0.0003623200000000, 0.0001997600000000, -0.0002312600000000 ] - [ -0.0000322000000000, 0.0000722800000000, -0.0001928600000000 ] - [ 0.0000154900000000, -0.0001230800000000, 0.0000530600000000 ] - [ -0.0000028900000000, 0.0005127900000000, 0.0000955500000000 ] - [ -0.0001590800000000, 0.0033819400000000, 0.0020224000000000 ] - [ -0.0003113400000000, 0.0005794000000000, -0.0000233300000000 ] - [ -0.0003787700000000, -0.0005562900000000, -0.0004803700000000 ] - [ 0.0001310100000000, -0.0001926900000000, 0.0006053000000000 ] - [ 0.0006951100000000, 0.0005306500000000, 0.0002289200000000 ] - [ 0.0000077800000000, -0.0003527400000000, 0.0000262600000000 ] - [ -0.0000677700000000, 0.0004887500000000, -0.0003773200000000 ] - [ -0.0004085400000000, 0.0006181400000000, -0.0002213400000000 ] - [ 0.0000300600000000, -0.0006197300000000, -0.0002245800000000 ] - [ 0.0001989500000000, 0.0001130100000000, 0.0002228500000000 ] - [ -0.0000032400000000, -0.0005822800000000, 0.0002241100000000 ] - [ 0.0001756700000000, 0.0006477600000000, 0.0003833600000000 ] - [ 0.0003873500000000, 0.0000503600000000, 0.0003414000000000 ] - [ -0.0001182800000000, 0.0002014600000000, -0.0001974700000000 ] - [ -0.0000784900000000, 0.0003409100000000, -0.0002608100000000 ] - [ -0.0012402100000000, 0.0004667800000000, -0.0001715900000000 ] - [ -0.0000752300000000, -0.0002516300000000, -0.0004943900000000 ] - [ 0.0001455000000000, 0.0001084900000000, 0.0000986900000000 ] - [ 0.0002308500000000, 0.0001872300000000, 0.0005615400000000 ] - [ 0.0004089900000000, -0.0002590000000000, 0.0001647100000000 ] - [ 0.0003355700000000, -0.0003432200000000, 0.0006427600000000 ] - [ 0.0000200200000000, -0.0008739100000000, -0.0001065200000000 ] - [ 0.0000023800000000, -0.0009724700000000, 0.0000722700000000 ] - [ -0.0002670500000000, -0.0000653700000000, -0.0004342900000000 ] - [ -0.0003191700000000, -0.0002721500000000, -0.0005357700000000 ] - [ 0.0001004200000000, -0.0008254100000000, 0.0007503800000000 ] - [ 0.0006713100000000, -0.0007217700000000, 0.0002383600000000 ] - [ -0.0002450600000000, 0.0005297800000000, -0.0006667300000000 ] - [ -0.0003794200000000, 0.0000452200000000, -0.0003131400000000 ] - [ 0.0001507100000000, 0.0002133400000000, 0.0002085800000000 ] - [ -0.0000028500000000, -0.0001414900000000, -0.0000265100000000 ] - [ -0.0000724200000000, 0.0013882600000000, 0.0003754500000000 ] - [ 0.0000081100000000, 0.0005493400000000, -0.0000270500000000 ] - [ -0.0000914100000000, -0.0007198000000000, -0.0002405600000000 ] - [ -0.0006643400000000, -0.0008232700000000, -0.0007523500000000 ] - [ 0.0006981700000000, 0.0005342500000000, 0.0007848600000000 ] - [ 0.0001327000000000, -0.0001932500000000, 0.0004120400000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0057957300000000, 0.0150096600000000, -0.0002093500000000 ] - [ 0.0001368300000000, -0.0006720300000000, -0.0002753900000000 ] - [ -0.0003058100000000, 0.0000081300000000, 0.0002153900000000 ] - [ 0.0024894300000000, -0.0013054000000000, 0.0002075400000000 ] - [ 0.0001835000000000, 0.0000784000000000, -0.0000001000000000 ] - [ 0.0002258400000000, -0.0004116900000000, -0.0002800800000000 ] - [ 0.0002868300000000, 0.0000728400000000, -0.0001836500000000 ] - [ 0.0000499300000000, 0.0004389300000000, -0.0004750600000000 ] - [ -0.0001638500000000, 0.0003214800000000, 0.0002691400000000 ] - [ -0.0001389100000000, -0.0006459500000000, 0.0002758600000000 ] - [ -0.0001198600000000, 0.0002696300000000, 0.0001269600000000 ] - [ -0.0002606900000000, 0.0001656100000000, 0.0008181100000000 ] - [ 0.0001350100000000, 0.0003369300000000, -0.0002082900000000 ] - [ 0.0001509000000000, 0.0004663400000000, -0.0003672400000000 ] - [ -0.0002590600000000, -0.0001215500000000, 0.0002424900000000 ] - [ -0.0002298700000000, -0.0003885400000000, 0.0002682100000000 ] - [ 0.0001348300000000, -0.0006669200000000, -0.0002822800000000 ] - [ 0.0001357400000000, -0.0006670400000000, -0.0002684900000000 ] - [ 0.0024502200000000, -0.0012651600000000, 0.0002912900000000 ] - [ -0.0003059400000000, 0.0000092700000000, 0.0002891500000000 ] - [ 0.0001261400000000, -0.0005362200000000, -0.0007829400000000 ] - [ 0.0002574600000000, -0.0004153400000000, -0.0001146200000000 ] - [ 0.0000459800000000, 0.0004363300000000, -0.0000236100000000 ] - [ 0.0002855000000000, 0.0000729800000000, -0.0003186100000000 ] - [ -0.0001512700000000, -0.0004863500000000, 0.0003927100000000 ] - [ -0.0001536900000000, -0.0004866400000000, 0.0001634200000000 ] - [ -0.0002353800000000, 0.0007696500000000, 0.0000186100000000 ] - [ -0.0001484300000000, 0.0002697800000000, 0.0003037000000000 ] - [ 0.0001689800000000, 0.0005722400000000, -0.0002415100000000 ] - [ 0.0001455700000000, 0.0002911700000000, -0.0002925200000000 ] - [ -0.0002303300000000, -0.0002434000000000, 0.0003244000000000 ] - [ -0.0002396400000000, -0.0003428300000000, 0.0001888800000000 ] - [ -0.0013851200000000, 0.0010246800000000, -0.0005606800000000 ] - [ -0.0002827100000000, -0.0008246300000000, 0.0003342800000000 ] - [ -0.0010656600000000, 0.0023292600000000, -0.0001623500000000 ] - [ 0.0001670000000000, 0.0002805700000000, -0.0002047800000000 ] - [ 0.0002539000000000, 0.0004032700000000, -0.0001908200000000 ] - [ 0.0003214800000000, -0.0007948500000000, -0.0002903800000000 ] - [ -0.0001093600000000, 0.0010322000000000, 0.0000614000000000 ] - [ -0.0001312500000000, 0.0003034800000000, 0.0002072600000000 ] - [ 0.0004099100000000, 0.0000923400000000, -0.0003186600000000 ] - [ 0.0005752000000000, 0.0001367500000000, 0.0002163000000000 ] - [ -0.0003523000000000, 0.0001417900000000, 0.0002271900000000 ] - [ -0.0002634100000000, 0.0004989600000000, 0.0003735600000000 ] - [ 0.0001452500000000, -0.0010853800000000, 0.0000518700000000 ] - [ 0.0010465700000000, -0.0013848500000000, -0.0013143500000000 ] - [ 0.0001328900000000, -0.0012540300000000, 0.0003005700000000 ] - [ -0.0010636500000000, -0.0027449400000000, -0.0000044600000000 ] - [ -0.0013168000000000, -0.0025689400000000, 0.0004733200000000 ] - [ -0.0001113500000000, -0.0010316100000000, 0.0001581200000000 ] - [ 0.0001844600000000, 0.0004042800000000, -0.0003681800000000 ] - [ 0.0002354000000000, 0.0004114200000000, 0.0000004300000000 ] - [ 0.0012785300000000, -0.0011674100000000, 0.0008669600000000 ] - [ 0.0003832000000000, -0.0008644700000000, -0.0005001400000000 ] - [ -0.0000853900000000, 0.0005148000000000, 0.0001220800000000 ] - [ -0.0000880000000000, 0.0004937800000000, 0.0002595300000000 ] - [ 0.0006305700000000, 0.0001290700000000, -0.0008078000000000 ] - [ 0.0003896200000000, 0.0000955200000000, -0.0001894300000000 ] - [ -0.0004390000000000, 0.0005978900000000, 0.0001964500000000 ] - [ -0.0003405200000000, 0.0001298900000000, 0.0002646700000000 ] - [ 0.0000134500000000, 0.0001950700000000, -0.0002669600000000 ] - [ 0.0000839100000000, -0.0010133600000000, -0.0001621000000000 ] - [ -0.0011557400000000, 0.0008216100000000, 0.0010340000000000 ] - [ -0.0000448300000000, -0.0010434400000000, 0.0001210300000000 ] - [ 0.0001742500000000, -0.0025963700000000, 0.0020328100000000 ] - [ 0.0000052200000000, 0.0002932300000000, 0.0000956000000000 ] - [ -0.0002642400000000, 0.0004520200000000, -0.0001417700000000 ] - [ -0.0002556100000000, 0.0004404400000000, -0.0003104900000000 ] - [ 0.0001551600000000, 0.0000328900000000, -0.0001424900000000 ] - [ 0.0001501900000000, 0.0000321700000000, 0.0005989800000000 ] - [ 0.0003658500000000, 0.0003764800000000, 0.0004805100000000 ] - [ 0.0003593500000000, 0.0001638300000000, 0.0002631700000000 ] - [ -0.0001590000000000, 0.0000513600000000, -0.0002383800000000 ] - [ -0.0000381400000000, 0.0004854000000000, -0.0002108100000000 ] - [ -0.0004800500000000, 0.0005211500000000, -0.0004944000000000 ] - [ 0.0007261600000000, -0.0001405300000000, -0.0001855800000000 ] - [ 0.0014092100000000, -0.0013285200000000, -0.0012904100000000 ] - [ 0.0000211800000000, 0.0005182500000000, 0.0001859300000000 ] - [ 0.0015060900000000, -0.0017543400000000, 0.0018682800000000 ] - [ 0.0001852400000000, 0.0000892100000000, 0.0005530000000000 ] - [ 0.0001399000000000, -0.0014004500000000, 0.0000177100000000 ] - [ -0.0000045700000000, -0.0006738000000000, 0.0000061600000000 ] - [ -0.0004014800000000, -0.0004326600000000, -0.0005016200000000 ] - [ -0.0002018000000000, 0.0000589200000000, -0.0005256800000000 ] - [ 0.0003257300000000, -0.0010838200000000, 0.0007485100000000 ] - [ 0.0003804300000000, 0.0000539000000000, 0.0002823200000000 ] - [ -0.0003738100000000, 0.0003621800000000, -0.0003452400000000 ] - [ -0.0004019400000000, 0.0002761900000000, -0.0005341800000000 ] - [ 0.0000329200000000, -0.0000091100000000, 0.0001915200000000 ] - [ -0.0000141300000000, 0.0001895500000000, -0.0000529300000000 ] - [ 0.0000040400000000, 0.0011983800000000, -0.0000972500000000 ] - [ 0.0001471200000000, -0.0015765700000000, -0.0019253700000000 ] - [ -0.0004396700000000, -0.0010819900000000, -0.0007506100000000 ] - [ -0.0003848500000000, 0.0000537800000000, -0.0002830800000000 ] - [ 0.0004262300000000, 0.0004620200000000, 0.0004126800000000 ] - [ -0.0001375100000000, -0.0002607000000000, 0.0007887500000000 ] - [ -0.0000065400000000, 0.0002580100000000, -0.0000275600000000 ] - [ 0.0000685600000000, -0.0005824800000000, 0.0003748500000000 ] - [ 0.0002150900000000, -0.0012413300000000, -0.0002292500000000 ] - [ -0.0002241400000000, -0.0000016500000000, -0.0002247700000000 ] - [ -0.0000033600000000, -0.0007358100000000, 0.0002275900000000 ] - [ 0.0001996600000000, -0.0000391700000000, 0.0002241800000000 ] - [ 0.0005904100000000, -0.0001766700000000, 0.0003778700000000 ] - [ 0.0003789900000000, 0.0004230800000000, 0.0004212000000000 ] - [ -0.0000753900000000, 0.0003905000000000, -0.0002526300000000 ] - [ -0.0001150700000000, 0.0002520700000000, -0.0001892800000000 ] - [ 0.0006754600000000, -0.0002210600000000, -0.0008515500000000 ] - [ -0.0004790700000000, 0.0005205200000000, -0.0005257000000000 ] - [ 0.0000510400000000, 0.0004834300000000, 0.0003505200000000 ] - [ -0.0000359600000000, 0.0004065200000000, -0.0001121800000000 ] - [ 0.0001490800000000, -0.0000412500000000, 0.0008559200000000 ] - [ 0.0002209500000000, 0.0000455900000000, 0.0003764600000000 ] - [ -0.0000187100000000, -0.0008666200000000, 0.0001061700000000 ] - [ -0.0000012100000000, -0.0007667200000000, -0.0000731900000000 ] - [ -0.0002879300000000, -0.0002342600000000, -0.0005863900000000 ] - [ -0.0002351200000000, -0.0000252800000000, -0.0004845300000000 ] - [ 0.0006686600000000, 0.0003263600000000, 0.0000084600000000 ] - [ 0.0000955600000000, 0.0002186900000000, 0.0005226200000000 ] - [ -0.0005168800000000, -0.0000570900000000, -0.0000981500000000 ] - [ -0.0003840500000000, 0.0004282700000000, -0.0004500900000000 ] - [ -0.0001524400000000, -0.0001467900000000, -0.0002116000000000 ] - [ 0.0000041200000000, 0.0002070800000000, 0.0000266100000000 ] - [ 0.0000740000000000, 0.0003180700000000, -0.0003781100000000 ] - [ -0.0000069700000000, 0.0011609800000000, 0.0000266300000000 ] - [ -0.0006737100000000, 0.0002186300000000, -0.0005243900000000 ] - [ -0.0001008800000000, 0.0003183100000000, -0.0000133000000000 ] - [ -0.0001428400000000, -0.0002678800000000, 0.0002317900000000 ] - [ 0.0004247500000000, 0.0004624300000000, 0.0006060900000000 ]- atom: 1 displacement: [ -0.0017155401279773, 0.0000000000000000, 0.0098517471582100 ] forces: - [ 0.0026389600000000, -0.0014964200000000, -0.0185732900000000 ] - [ 0.0001515000000000, -0.0004294900000000, -0.0003501800000000 ] - [ -0.0002539300000000, 0.0002290900000000, 0.0001371800000000 ] - [ -0.0004295800000000, 0.0006541300000000, -0.0012151900000000 ] - [ -0.0002428500000000, -0.0005424600000000, -0.0002107700000000 ] - [ 0.0002470100000000, -0.0002355600000000, -0.0003137100000000 ] - [ 0.0002592600000000, 0.0001989100000000, -0.0001667800000000 ] - [ 0.0003352900000000, 0.0004175400000000, 0.0000971100000000 ] - [ -0.0000572000000000, -0.0004293700000000, 0.0024609600000000 ] - [ -0.0001506400000000, -0.0004290100000000, 0.0003381600000000 ] - [ -0.0001277900000000, 0.0005769500000000, 0.0001551000000000 ] - [ -0.0003627900000000, -0.0001275400000000, 0.0003431200000000 ] - [ 0.0001286600000000, 0.0004943000000000, -0.0001014300000000 ] - [ 0.0001448800000000, 0.0003357100000000, 0.0000542100000000 ] - [ -0.0001889400000000, -0.0003169200000000, 0.0007485200000000 ] - [ -0.0002425800000000, -0.0002487100000000, 0.0003251700000000 ] - [ 0.0001143500000000, -0.0004364100000000, -0.0005480500000000 ] - [ 0.0001109900000000, -0.0004236500000000, -0.0005487700000000 ] - [ -0.0006566300000000, 0.0007926800000000, -0.0012320900000000 ] - [ -0.0002202300000000, 0.0002813300000000, 0.0001410600000000 ] - [ 0.0005396900000000, 0.0002642000000000, -0.0002689600000000 ] - [ 0.0002110200000000, -0.0003904500000000, -0.0003574600000000 ] - [ 0.0001406700000000, 0.0000538600000000, 0.0001683400000000 ] - [ 0.0002124000000000, 0.0003240200000000, -0.0001631300000000 ] - [ -0.0001338500000000, -0.0005374300000000, 0.0004544000000000 ] - [ -0.0001780300000000, -0.0003120000000000, 0.0004467100000000 ] - [ 0.0001877500000000, 0.0006637700000000, 0.0001863700000000 ] - [ -0.0001590000000000, 0.0003985300000000, 0.0002084900000000 ] - [ 0.0001765800000000, 0.0004558700000000, 0.0001381300000000 ] - [ 0.0001592500000000, 0.0004096000000000, -0.0001973100000000 ] - [ -0.0002936300000000, -0.0001967000000000, 0.0005669000000000 ] - [ -0.0002099400000000, -0.0002909500000000, 0.0003938600000000 ] - [ -0.0003900900000000, 0.0004274300000000, -0.0013193900000000 ] - [ -0.0003442100000000, -0.0004119200000000, 0.0002018400000000 ] - [ 0.0004091900000000, 0.0003387500000000, 0.0031668400000000 ] - [ 0.0000968200000000, 0.0005839300000000, -0.0001935200000000 ] - [ -0.0003655500000000, 0.0005227300000000, 0.0006541400000000 ] - [ 0.0003328600000000, -0.0004226500000000, -0.0002487500000000 ] - [ -0.0003000200000000, 0.0007760800000000, 0.0010104500000000 ] - [ -0.0000910300000000, 0.0005860500000000, 0.0002344500000000 ] - [ 0.0003284200000000, 0.0004950700000000, -0.0002793700000000 ] - [ 0.0015008800000000, -0.0009232700000000, 0.0009885100000000 ] - [ -0.0003949000000000, 0.0004476000000000, 0.0003881000000000 ] - [ -0.0001869500000000, 0.0000919400000000, 0.0006710100000000 ] - [ 0.0000774000000000, -0.0008877000000000, -0.0001201300000000 ] - [ -0.0004731100000000, 0.0001888800000000, 0.0005342300000000 ] - [ -0.0001953800000000, -0.0007895200000000, -0.0000493800000000 ] - [ 0.0010262200000000, -0.0001091200000000, -0.0013753400000000 ] - [ -0.0011810700000000, -0.0011908200000000, -0.0009928900000000 ] - [ -0.0002229500000000, -0.0001555900000000, 0.0000123900000000 ] - [ -0.0000611300000000, 0.0009126400000000, 0.0000275200000000 ] - [ 0.0002254800000000, 0.0003007800000000, -0.0000330400000000 ] - [ 0.0010025500000000, -0.0011607500000000, 0.0004921800000000 ] - [ 0.0004123700000000, -0.0000936200000000, -0.0002363500000000 ] - [ -0.0000986600000000, 0.0007706100000000, 0.0003308500000000 ] - [ 0.0001368500000000, 0.0003480800000000, 0.0005061500000000 ] - [ -0.0010354300000000, 0.0017974900000000, 0.0011287100000000 ] - [ 0.0003792300000000, 0.0002455700000000, -0.0002557900000000 ] - [ -0.0005813300000000, 0.0005831200000000, 0.0010590600000000 ] - [ -0.0003481000000000, 0.0002664600000000, 0.0003342800000000 ] - [ 0.0003808000000000, -0.0011202700000000, 0.0004236900000000 ] - [ 0.0001163900000000, -0.0005401400000000, -0.0001552700000000 ] - [ -0.0010396700000000, -0.0016366900000000, -0.0013906900000000 ] - [ -0.0001057100000000, -0.0005490000000000, 0.0001087400000000 ] - [ 0.0002670700000000, -0.0019332000000000, 0.0022928700000000 ] - [ -0.0000030900000000, -0.0001372800000000, 0.0000569700000000 ] - [ -0.0001663600000000, -0.0001567200000000, 0.0003463700000000 ] - [ -0.0001351400000000, -0.0004200800000000, 0.0003511200000000 ] - [ 0.0001794500000000, 0.0000317200000000, -0.0001180800000000 ] - [ 0.0000041300000000, -0.0006327400000000, -0.0001017400000000 ] - [ 0.0004016300000000, 0.0001011700000000, 0.0002615100000000 ] - [ 0.0003802600000000, 0.0003813500000000, 0.0002696500000000 ] - [ -0.0000025400000000, 0.0003060700000000, -0.0009082600000000 ] - [ -0.0000843900000000, 0.0003236300000000, -0.0003173300000000 ] - [ -0.0003066000000000, 0.0001937300000000, -0.0003676800000000 ] - [ -0.0000734600000000, 0.0003847900000000, 0.0007665900000000 ] - [ -0.0016394200000000, 0.0019894000000000, 0.0031506300000000 ] - [ 0.0000752500000000, 0.0003413500000000, 0.0002873600000000 ] - [ 0.0013919700000000, -0.0012811200000000, 0.0027494700000000 ] - [ 0.0003055000000000, -0.0001865900000000, 0.0005761500000000 ] - [ 0.0004446600000000, -0.0005697700000000, -0.0010099100000000 ] - [ 0.0000022700000000, -0.0008816700000000, -0.0000150200000000 ] - [ -0.0002599700000000, -0.0001178500000000, -0.0011697200000000 ] - [ -0.0002891700000000, -0.0001690700000000, -0.0006124800000000 ] - [ 0.0019684700000000, -0.0005588400000000, 0.0023833300000000 ] - [ 0.0003891400000000, -0.0002451800000000, 0.0003950900000000 ] - [ -0.0003931400000000, 0.0001250400000000, -0.0004123600000000 ] - [ -0.0005168700000000, 0.0007148700000000, -0.0008916400000000 ] - [ -0.0000322000000000, -0.0004352900000000, -0.0006040400000000 ] - [ -0.0000058700000000, 0.0001505500000000, -0.0000510900000000 ] - [ -0.0000068600000000, 0.0009637300000000, 0.0000577700000000 ] - [ -0.0004183600000000, 0.0027157800000000, 0.0023756400000000 ] - [ -0.0027263700000000, 0.0001230900000000, 0.0023732400000000 ] - [ -0.0003888600000000, -0.0002391300000000, -0.0003675300000000 ] - [ 0.0003237200000000, 0.0002259300000000, 0.0004143300000000 ] - [ 0.0004107000000000, -0.0001846200000000, 0.0000347600000000 ] - [ 0.0000052700000000, 0.0000295000000000, 0.0000210100000000 ] - [ 0.0002343500000000, -0.0006231500000000, 0.0003041100000000 ] - [ 0.0001614000000000, -0.0003602500000000, 0.0008382600000000 ] - [ -0.0000994800000000, -0.0003006700000000, -0.0001423800000000 ] - [ 0.0002129700000000, -0.0002877500000000, -0.0003915700000000 ] - [ 0.0000996100000000, -0.0002997700000000, 0.0001607300000000 ] - [ 0.0001007600000000, -0.0002331800000000, -0.0006324500000000 ] - [ 0.0003820400000000, 0.0002729500000000, 0.0003763700000000 ] - [ -0.0001235000000000, 0.0002478500000000, -0.0003834600000000 ] - [ -0.0001293600000000, 0.0003678100000000, -0.0005655600000000 ] - [ -0.0004406100000000, 0.0001691200000000, 0.0006598800000000 ] - [ -0.0002564400000000, 0.0000942700000000, -0.0003671900000000 ] - [ 0.0001946000000000, 0.0001258000000000, 0.0002995800000000 ] - [ -0.0002837900000000, 0.0007825500000000, 0.0002960500000000 ] - [ 0.0007683300000000, -0.0007045000000000, 0.0005131700000000 ] - [ 0.0001878700000000, 0.0000393800000000, 0.0005681800000000 ] - [ 0.0000162100000000, -0.0010232800000000, -0.0001297200000000 ] - [ -0.0000237300000000, -0.0007186800000000, -0.0000792900000000 ] - [ -0.0003591600000000, -0.0003220900000000, -0.0009322500000000 ] - [ -0.0002343100000000, -0.0000128400000000, -0.0007277600000000 ] - [ 0.0006405700000000, 0.0000989300000000, 0.0004239100000000 ] - [ 0.0006006600000000, -0.0006369000000000, 0.0005686000000000 ] - [ -0.0000101200000000, 0.0002432800000000, -0.0009898700000000 ] - [ -0.0003829600000000, 0.0002834100000000, -0.0004193700000000 ] - [ -0.0003669000000000, 0.0002296000000000, -0.0005388800000000 ] - [ -0.0000024600000000, -0.0000142600000000, -0.0000268000000000 ] - [ 0.0001258900000000, 0.0014369200000000, 0.0002265500000000 ] - [ -0.0000045400000000, 0.0007964400000000, 0.0000228500000000 ] - [ -0.0006317400000000, 0.0001129300000000, -0.0001469300000000 ] - [ -0.0006818500000000, -0.0005330600000000, -0.0002678900000000 ] - [ 0.0001134500000000, 0.0003485200000000, 0.0000882300000000 ] - [ 0.0002306200000000, 0.0000685600000000, 0.0004380000000000 ]- atom: 1 displacement: [ 0.0017155401279773, 0.0000000000000000, -0.0098517471582100 ] forces: - [ -0.0022014100000000, 0.0007435200000000, 0.0182525100000000 ] - [ 0.0001511400000000, -0.0004252900000000, -0.0001996700000000 ] - [ -0.0002202000000000, 0.0002946200000000, 0.0003665400000000 ] - [ -0.0000327300000000, -0.0001413300000000, 0.0017172600000000 ] - [ 0.0007194400000000, 0.0000204200000000, -0.0002951300000000 ] - [ 0.0002254100000000, -0.0002893500000000, -0.0001916500000000 ] - [ 0.0002132100000000, 0.0003248800000000, -0.0003395100000000 ] - [ 0.0001378600000000, 0.0001060000000000, -0.0006042900000000 ] - [ -0.0002446100000000, -0.0004249900000000, -0.0018953800000000 ] - [ -0.0001532700000000, -0.0004255800000000, 0.0002090700000000 ] - [ -0.0001764800000000, 0.0002760000000000, 0.0003932500000000 ] - [ 0.0000602900000000, 0.0009847300000000, 0.0002047500000000 ] - [ 0.0001738600000000, 0.0003588400000000, -0.0004496400000000 ] - [ 0.0001573400000000, 0.0005189300000000, -0.0006058400000000 ] - [ -0.0002860400000000, -0.0002073800000000, -0.0002473000000000 ] - [ -0.0002313400000000, -0.0002761500000000, 0.0001776500000000 ] - [ 0.0001884100000000, -0.0004175200000000, -0.0000018200000000 ] - [ 0.0001915500000000, -0.0004319100000000, -0.0000013800000000 ] - [ 0.0001714100000000, -0.0002577600000000, 0.0017411600000000 ] - [ -0.0002536800000000, 0.0002420500000000, 0.0003624200000000 ] - [ -0.0000692000000000, -0.0007922800000000, -0.0002362500000000 ] - [ 0.0002613000000000, -0.0001337800000000, -0.0001480400000000 ] - [ 0.0003312800000000, 0.0004694400000000, -0.0006750100000000 ] - [ 0.0002603500000000, 0.0001993000000000, -0.0003431900000000 ] - [ -0.0001701900000000, -0.0003171500000000, 0.0000925900000000 ] - [ -0.0001257700000000, -0.0005426700000000, 0.0001003000000000 ] - [ -0.0004938100000000, 0.0001883500000000, 0.0003625300000000 ] - [ -0.0001450900000000, 0.0004550200000000, 0.0003395500000000 ] - [ 0.0001254300000000, 0.0003976600000000, -0.0006902000000000 ] - [ 0.0001431700000000, 0.0004437300000000, -0.0003533300000000 ] - [ -0.0001803300000000, -0.0003284600000000, -0.0000645000000000 ] - [ -0.0002643300000000, -0.0002339400000000, 0.0001087000000000 ] - [ -0.0003084000000000, -0.0011618700000000, 0.0018619500000000 ] - [ -0.0003457400000000, -0.0003217500000000, 0.0003429600000000 ] - [ -0.0002043600000000, 0.0008371500000000, -0.0035699800000000 ] - [ 0.0001132300000000, 0.0005891100000000, -0.0001697300000000 ] - [ 0.0010506800000000, -0.0012631700000000, -0.0011976200000000 ] - [ 0.0003553300000000, -0.0003108300000000, -0.0002985600000000 ] - [ 0.0000920800000000, 0.0003944900000000, -0.0006534200000000 ] - [ -0.0001206500000000, 0.0005874900000000, 0.0001252700000000 ] - [ 0.0003604200000000, 0.0002366700000000, -0.0002653300000000 ] - [ -0.0008138000000000, 0.0016584200000000, -0.0015433800000000 ] - [ -0.0002958500000000, 0.0002837400000000, 0.0001534000000000 ] - [ -0.0005019700000000, 0.0006418900000000, -0.0001276300000000 ] - [ 0.0001338200000000, -0.0002848600000000, -0.0002450400000000 ] - [ 0.0006901800000000, -0.0013639200000000, -0.0008977700000000 ] - [ -0.0000162100000000, -0.0003837000000000, 0.0004127400000000 ] - [ -0.0012370700000000, -0.0010713400000000, 0.0017305400000000 ] - [ 0.0004895200000000, 0.0004614000000000, 0.0015335600000000 ] - [ -0.0004680400000000, -0.0005784900000000, 0.0005307300000000 ] - [ 0.0002713100000000, 0.0002597200000000, -0.0003896200000000 ] - [ -0.0000151800000000, 0.0008731300000000, -0.0003306100000000 ] - [ -0.0003203900000000, 0.0004275100000000, -0.0010403400000000 ] - [ 0.0002753300000000, -0.0006411600000000, -0.0003075800000000 ] - [ -0.0001129200000000, 0.0004019400000000, 0.0000284000000000 ] - [ -0.0003480300000000, 0.0008256500000000, -0.0001451500000000 ] - [ 0.0017258700000000, -0.0010675300000000, -0.0016825800000000 ] - [ 0.0003093500000000, 0.0004868700000000, -0.0002895800000000 ] - [ -0.0001072300000000, 0.0001445800000000, -0.0005192800000000 ] - [ -0.0003426000000000, 0.0004654900000000, 0.0002083700000000 ] - [ -0.0001726800000000, -0.0000453900000000, -0.0007890300000000 ] - [ 0.0000938100000000, -0.0006343000000000, -0.0002092300000000 ] - [ 0.0008285500000000, 0.0004573800000000, 0.0017443300000000 ] - [ -0.0001063400000000, -0.0006253400000000, 0.0002526000000000 ] - [ -0.0002545900000000, 0.0017765400000000, -0.0022436400000000 ] - [ 0.0000024000000000, 0.0000555000000000, -0.0000588700000000 ] - [ -0.0000293300000000, -0.0004503400000000, -0.0007980000000000 ] - [ -0.0000604600000000, -0.0001874200000000, -0.0008026500000000 ] - [ 0.0000138500000000, -0.0006423200000000, 0.0005703400000000 ] - [ 0.0001905500000000, 0.0000286800000000, 0.0005541600000000 ] - [ 0.0003633300000000, 0.0003868700000000, 0.0005003000000000 ] - [ 0.0003842200000000, 0.0001047200000000, 0.0004918800000000 ] - [ -0.0001925900000000, 0.0003021100000000, 0.0004570000000000 ] - [ -0.0001113600000000, 0.0002828400000000, -0.0001341100000000 ] - [ -0.0002501700000000, 0.0000893400000000, -0.0006534000000000 ] - [ -0.0004768200000000, -0.0000949400000000, -0.0017909100000000 ] - [ 0.0019224300000000, -0.0014750200000000, -0.0028509400000000 ] - [ 0.0001190100000000, 0.0002648100000000, 0.0001614600000000 ] - [ -0.0008955200000000, 0.0010530000000000, -0.0018218900000000 ] - [ 0.0002496600000000, -0.0000977300000000, 0.0004416500000000 ] - [ -0.0004488200000000, -0.0011594900000000, 0.0010151800000000 ] - [ -0.0000031400000000, -0.0008446500000000, 0.0000135900000000 ] - [ -0.0002994100000000, -0.0001681000000000, 0.0001492000000000 ] - [ -0.0002673600000000, -0.0001151900000000, -0.0004076400000000 ] - [ -0.0011559700000000, 0.0000622700000000, -0.0015927800000000 ] - [ 0.0003758400000000, -0.0002431500000000, 0.0003661500000000 ] - [ -0.0003734600000000, 0.0003629400000000, -0.0003515500000000 ] - [ -0.0002498500000000, -0.0002273700000000, 0.0001276900000000 ] - [ 0.0000302200000000, 0.0005158400000000, 0.0006017200000000 ] - [ 0.0000051500000000, -0.0000698200000000, 0.0000503800000000 ] - [ 0.0000059900000000, 0.0007612500000000, -0.0000592100000000 ] - [ 0.0004076900000000, -0.0009137900000000, -0.0023210600000000 ] - [ 0.0018507000000000, -0.0005960400000000, -0.0030546200000000 ] - [ -0.0003775800000000, -0.0002493900000000, -0.0003966300000000 ] - [ 0.0002309600000000, 0.0000568300000000, 0.0006039900000000 ] - [ 0.0001447100000000, 0.0004674100000000, 0.0009838200000000 ] - [ -0.0000060300000000, -0.0001117300000000, -0.0000228000000000 ] - [ -0.0002338800000000, 0.0005410100000000, -0.0003053300000000 ] - [ -0.0003565000000000, -0.0002474400000000, -0.0012894800000000 ] - [ -0.0000963600000000, -0.0003068000000000, -0.0003094600000000 ] - [ -0.0000194100000000, -0.0003201300000000, 0.0008470600000000 ] - [ 0.0000945300000000, -0.0003078200000000, 0.0002886900000000 ] - [ 0.0006674200000000, 0.0007244200000000, 0.0014010100000000 ] - [ 0.0003829900000000, 0.0002141700000000, 0.0003850700000000 ] - [ -0.0000717300000000, 0.0003591500000000, -0.0000679800000000 ] - [ -0.0000665400000000, 0.0002381400000000, 0.0001147500000000 ] - [ -0.0001196800000000, 0.0001108700000000, -0.0016809100000000 ] - [ -0.0003004100000000, 0.0001892500000000, -0.0006538000000000 ] - [ -0.0000007100000000, 0.0004811300000000, 0.0001489800000000 ] - [ 0.0004792100000000, -0.0001781700000000, 0.0001524600000000 ] - [ -0.0002147600000000, 0.0004220500000000, 0.0005039100000000 ] - [ 0.0003675200000000, -0.0003243000000000, 0.0004491700000000 ] - [ -0.0000166600000000, -0.0007021400000000, 0.0001283900000000 ] - [ 0.0000229300000000, -0.0010084600000000, 0.0000777000000000 ] - [ -0.0001967100000000, 0.0000396200000000, -0.0000869200000000 ] - [ -0.0003226000000000, -0.0002718000000000, -0.0002920700000000 ] - [ 0.0001247200000000, -0.0005875000000000, 0.0003375100000000 ] - [ 0.0001641000000000, 0.0001491200000000, 0.0001926900000000 ] - [ -0.0007556500000000, 0.0002453900000000, 0.0002248700000000 ] - [ -0.0003835200000000, 0.0002037500000000, -0.0003443500000000 ] - [ 0.0003648700000000, -0.0001487700000000, 0.0005378000000000 ] - [ 0.0000016700000000, 0.0000952800000000, 0.0000259400000000 ] - [ -0.0001243800000000, 0.0002883200000000, -0.0002276600000000 ] - [ 0.0000036600000000, 0.0009288800000000, -0.0000238500000000 ] - [ -0.0001345200000000, -0.0006017300000000, -0.0006168200000000 ] - [ -0.0000846700000000, 0.0000444800000000, -0.0004957000000000 ] - [ 0.0004411600000000, -0.0000661900000000, 0.0009308900000000 ] - [ 0.0003246700000000, 0.0002148600000000, 0.0005800700000000 ]- atom: 3 displacement: [ 0.0099999984203223, 0.0000000000000000, -0.0000056208141689 ] forces: - [ 0.0001553000000000, -0.0003583900000000, -0.0002891100000000 ] - [ 0.0019616100000000, -0.0031914200000000, -0.0001601400000000 ] - [ -0.0140339000000000, 0.0060570800000000, -0.0001930200000000 ] - [ -0.0002326700000000, 0.0002947600000000, 0.0002538000000000 ] - [ 0.0002404000000000, -0.0002498600000000, -0.0002581500000000 ] - [ 0.0006405100000000, -0.0002015100000000, 0.0001595100000000 ] - [ 0.0006327200000000, 0.0001512200000000, -0.0002483200000000 ] - [ 0.0002372700000000, 0.0002899600000000, -0.0002492300000000 ] - [ -0.0001532300000000, -0.0003763400000000, 0.0002989300000000 ] - [ -0.0001557700000000, -0.0006135000000000, 0.0003752300000000 ] - [ 0.0002443500000000, 0.0004804200000000, -0.0001459000000000 ] - [ -0.0001499100000000, 0.0004375600000000, 0.0002868100000000 ] - [ 0.0001450900000000, 0.0004049700000000, -0.0002244500000000 ] - [ 0.0001538700000000, 0.0004342300000000, -0.0002778000000000 ] - [ -0.0002413400000000, -0.0002505500000000, 0.0002563600000000 ] - [ -0.0002730800000000, -0.0002747100000000, 0.0001799900000000 ] - [ 0.0018847600000000, -0.0030776400000000, -0.0003892600000000 ] - [ 0.0001557700000000, -0.0003577900000000, -0.0002550500000000 ] - [ 0.0000146800000000, 0.0003154600000000, 0.0002305600000000 ] - [ 0.0000149200000000, 0.0003160400000000, 0.0002785600000000 ] - [ 0.0000444500000000, -0.0001714200000000, -0.0005221200000000 ] - [ 0.0002052800000000, -0.0002817400000000, -0.0002196500000000 ] - [ 0.0001850000000000, 0.0003057800000000, -0.0002023600000000 ] - [ 0.0001849400000000, 0.0003069200000000, -0.0003050700000000 ] - [ -0.0001580000000000, -0.0006169000000000, 0.0001778600000000 ] - [ -0.0001565800000000, -0.0003777100000000, 0.0002504700000000 ] - [ -0.0001790700000000, 0.0004056100000000, 0.0002452700000000 ] - [ -0.0003390300000000, 0.0005368200000000, 0.0005516400000000 ] - [ 0.0001548700000000, 0.0004243700000000, -0.0002442500000000 ] - [ 0.0001542200000000, 0.0004339800000000, -0.0003295000000000 ] - [ -0.0002042400000000, -0.0002698600000000, 0.0003369500000000 ] - [ -0.0002209300000000, -0.0002546700000000, 0.0002360100000000 ] - [ -0.0003454500000000, -0.0002943700000000, 0.0002679400000000 ] - [ 0.0025604300000000, 0.0000632900000000, 0.0001677500000000 ] - [ 0.0000840700000000, 0.0006183800000000, -0.0001854200000000 ] - [ 0.0005841500000000, 0.0002716900000000, -0.0006049200000000 ] - [ 0.0003280600000000, -0.0003099400000000, -0.0002445400000000 ] - [ -0.0006303700000000, 0.0006512400000000, -0.0021802000000000 ] - [ -0.0000672900000000, 0.0006003200000000, 0.0002015400000000 ] - [ -0.0000340100000000, 0.0005146900000000, 0.0001518300000000 ] - [ -0.0010660800000000, 0.0014109000000000, -0.0002536900000000 ] - [ 0.0003313900000000, 0.0003959600000000, -0.0002705700000000 ] - [ -0.0003419300000000, 0.0004317700000000, 0.0003678400000000 ] - [ -0.0003381000000000, 0.0003955600000000, 0.0002742900000000 ] - [ -0.0008779700000000, 0.0004393000000000, 0.0017357300000000 ] - [ 0.0000902400000000, -0.0005290200000000, -0.0002022800000000 ] - [ 0.0028005100000000, -0.0001398300000000, 0.0002830000000000 ] - [ -0.0001045600000000, -0.0005152000000000, 0.0001856400000000 ] - [ -0.0011440100000000, 0.0008042100000000, 0.0010578200000000 ] - [ -0.0004491700000000, -0.0003067800000000, 0.0001750200000000 ] - [ 0.0006084200000000, 0.0002295600000000, 0.0002712300000000 ] - [ 0.0000935500000000, 0.0006191000000000, -0.0001669200000000 ] - [ 0.0004932000000000, -0.0002405500000000, -0.0001787800000000 ] - [ 0.0004524000000000, -0.0003200100000000, -0.0002346600000000 ] - [ -0.0002317100000000, 0.0006279700000000, 0.0002551700000000 ] - [ -0.0001250100000000, 0.0006025500000000, 0.0001870600000000 ] - [ 0.0005100300000000, 0.0002598300000000, -0.0002051200000000 ] - [ 0.0005147300000000, 0.0002701300000000, -0.0003192000000000 ] - [ -0.0003676300000000, 0.0003446300000000, 0.0002737800000000 ] - [ -0.0002857300000000, 0.0003089900000000, 0.0001966300000000 ] - [ 0.0002072000000000, -0.0005433200000000, -0.0002071100000000 ] - [ 0.0002536300000000, -0.0004644800000000, -0.0002657400000000 ] - [ -0.0002060300000000, -0.0005304500000000, 0.0002746600000000 ] - [ -0.0009087600000000, 0.0005992200000000, -0.0006159100000000 ] - [ -0.0000002200000000, -0.0002295700000000, -0.0002521400000000 ] - [ -0.0000225400000000, 0.0000502400000000, -0.0000941800000000 ] - [ -0.0002866200000000, -0.0011351400000000, -0.0004390800000000 ] - [ -0.0000582800000000, -0.0003634800000000, -0.0002232000000000 ] - [ 0.0000450200000000, -0.0006151200000000, -0.0001117900000000 ] - [ 0.0000803900000000, -0.0003220400000000, 0.0002178200000000 ] - [ 0.0002583600000000, 0.0002487400000000, 0.0002456000000000 ] - [ 0.0003794200000000, 0.0002207500000000, 0.0003728300000000 ] - [ -0.0001022600000000, 0.0002822500000000, -0.0002514600000000 ] - [ -0.0000965200000000, 0.0003291200000000, -0.0001914400000000 ] - [ -0.0018164400000000, 0.0005978800000000, -0.0005057300000000 ] - [ -0.0002526200000000, 0.0000820500000000, -0.0005073600000000 ] - [ 0.0000541400000000, 0.0002863800000000, 0.0002798200000000 ] - [ -0.0001636000000000, 0.0004880300000000, 0.0003881900000000 ] - [ 0.0002884500000000, -0.0001655400000000, 0.0005213600000000 ] - [ 0.0015896500000000, -0.0012144100000000, -0.0008628300000000 ] - [ -0.0000049600000000, -0.0008823000000000, 0.0000085000000000 ] - [ -0.0001516100000000, -0.0008251300000000, 0.0001060000000000 ] - [ -0.0002919000000000, -0.0001591700000000, -0.0005251700000000 ] - [ -0.0003115500000000, -0.0001473700000000, -0.0004879100000000 ] - [ 0.0003629100000000, -0.0002935200000000, 0.0003945600000000 ] - [ -0.0003590000000000, -0.0004450900000000, 0.0005311500000000 ] - [ -0.0000753000000000, 0.0001348700000000, -0.0003978300000000 ] - [ -0.0003753200000000, 0.0002273500000000, -0.0003755800000000 ] - [ -0.0000394200000000, 0.0000347200000000, 0.0000028900000000 ] - [ -0.0000225900000000, 0.0000805800000000, 0.0000255900000000 ] - [ 0.0025557900000000, 0.0003130200000000, 0.0015751200000000 ] - [ -0.0000005000000000, 0.0008122400000000, 0.0000057900000000 ] - [ -0.0003574600000000, -0.0002942200000000, -0.0004062200000000 ] - [ 0.0005206500000000, -0.0006351700000000, 0.0000634800000000 ] - [ 0.0009524000000000, 0.0004249900000000, 0.0005102300000000 ] - [ 0.0002650300000000, 0.0000920000000000, 0.0005134200000000 ] - [ 0.0024517300000000, -0.0005811600000000, -0.0014764700000000 ] - [ 0.0000003100000000, -0.0000904800000000, -0.0000011000000000 ] - [ -0.0000592000000000, -0.0003623500000000, -0.0002205500000000 ] - [ -0.0002515200000000, -0.0011090600000000, 0.0000090400000000 ] - [ 0.0000851100000000, -0.0003201900000000, 0.0002325900000000 ] - [ 0.0000459800000000, -0.0006140100000000, 0.0005589200000000 ] - [ 0.0003932100000000, 0.0002266000000000, 0.0004066700000000 ] - [ 0.0003771100000000, 0.0004029300000000, 0.0005498800000000 ] - [ -0.0000929000000000, 0.0003140700000000, -0.0002398400000000 ] - [ -0.0001029200000000, 0.0002808700000000, -0.0002158600000000 ] - [ 0.0000504200000000, -0.0000050600000000, -0.0005034200000000 ] - [ 0.0000583800000000, -0.0000086900000000, -0.0005077300000000 ] - [ 0.0014115900000000, -0.0008139900000000, 0.0016652200000000 ] - [ 0.0001060500000000, 0.0002799500000000, 0.0002177000000000 ] - [ 0.0000084700000000, 0.0000542700000000, 0.0003546300000000 ] - [ 0.0002317100000000, -0.0001606000000000, 0.0004553100000000 ] - [ 0.0000705700000000, -0.0007058400000000, -0.0001971200000000 ] - [ 0.0000134500000000, -0.0008926800000000, -0.0000147800000000 ] - [ -0.0002357000000000, -0.0001333600000000, -0.0005158800000000 ] - [ -0.0002589500000000, -0.0001205900000000, -0.0004457600000000 ] - [ 0.0012824300000000, -0.0006566500000000, -0.0000741600000000 ] - [ 0.0004077300000000, -0.0002949600000000, 0.0004124600000000 ] - [ -0.0004112000000000, 0.0002675200000000, -0.0004119900000000 ] - [ -0.0004648100000000, 0.0002365100000000, -0.0003863400000000 ] - [ 0.0000024600000000, 0.0000240700000000, 0.0000043600000000 ] - [ 0.0002010800000000, -0.0001358200000000, -0.0000366300000000 ] - [ -0.0000196300000000, 0.0009506100000000, 0.0000968300000000 ] - [ 0.0000001400000000, 0.0006700800000000, 0.0002604900000000 ] - [ -0.0011206000000000, -0.0004491300000000, -0.0005285500000000 ] - [ -0.0004033400000000, -0.0002939800000000, -0.0003909600000000 ] - [ 0.0001804000000000, 0.0000642500000000, 0.0004609600000000 ] - [ 0.0001785100000000, 0.0000624500000000, 0.0005552200000000 ]- atom: 3 displacement: [ -0.0099999984203223, 0.0000000000000000, 0.0000056208141689 ] forces: - [ 0.0001472800000000, -0.0004962700000000, -0.0002571500000000 ] - [ -0.0016402500000000, 0.0022983300000000, -0.0003869100000000 ] - [ 0.0136127400000000, -0.0054660400000000, 0.0003276400000000 ] - [ -0.0002410200000000, 0.0002288500000000, 0.0002527500000000 ] - [ 0.0002324800000000, -0.0002745400000000, -0.0002444800000000 ] - [ -0.0001687900000000, -0.0003240500000000, -0.0006665400000000 ] - [ -0.0001597000000000, 0.0003724200000000, -0.0002530900000000 ] - [ 0.0002356600000000, 0.0002336000000000, -0.0002535500000000 ] - [ -0.0001502800000000, -0.0004780800000000, 0.0002516600000000 ] - [ -0.0001476400000000, -0.0002409600000000, 0.0001755000000000 ] - [ -0.0005470600000000, 0.0003742000000000, 0.0006918700000000 ] - [ -0.0001536000000000, 0.0004160700000000, 0.0002631200000000 ] - [ 0.0001580100000000, 0.0004483000000000, -0.0003208900000000 ] - [ 0.0001487200000000, 0.0004194000000000, -0.0002680000000000 ] - [ -0.0002322800000000, -0.0002751500000000, 0.0002506800000000 ] - [ -0.0002005000000000, -0.0002497300000000, 0.0003278000000000 ] - [ -0.0015990400000000, 0.0022598100000000, -0.0001579500000000 ] - [ 0.0001471300000000, -0.0004970700000000, -0.0002914200000000 ] - [ -0.0004883700000000, 0.0002087000000000, 0.0002758900000000 ] - [ -0.0004882000000000, 0.0002067600000000, 0.0002279300000000 ] - [ 0.0004271900000000, -0.0003537400000000, 0.0000189100000000 ] - [ 0.0002673900000000, -0.0002425100000000, -0.0002834200000000 ] - [ 0.0002878800000000, 0.0002176400000000, -0.0003003500000000 ] - [ 0.0002879400000000, 0.0002169400000000, -0.0001977200000000 ] - [ -0.0001453800000000, -0.0002376000000000, 0.0003729900000000 ] - [ -0.0001467800000000, -0.0004768500000000, 0.0002998800000000 ] - [ -0.0001246300000000, 0.0004477700000000, 0.0003046200000000 ] - [ 0.0000365400000000, 0.0003172000000000, -0.0000020700000000 ] - [ 0.0001477500000000, 0.0004288600000000, -0.0003013100000000 ] - [ 0.0001486500000000, 0.0004197100000000, -0.0002159300000000 ] - [ -0.0002690800000000, -0.0002549800000000, 0.0001706900000000 ] - [ -0.0002528100000000, -0.0002701100000000, 0.0002713000000000 ] - [ -0.0003451500000000, -0.0004387500000000, 0.0002764100000000 ] - [ -0.0032717600000000, -0.0008110800000000, 0.0003895100000000 ] - [ 0.0001248800000000, 0.0005554500000000, -0.0001704800000000 ] - [ -0.0003812900000000, 0.0009069700000000, 0.0002496900000000 ] - [ 0.0003616500000000, -0.0004231000000000, -0.0002955400000000 ] - [ 0.0013306600000000, -0.0013881100000000, 0.0016407800000000 ] - [ -0.0001428700000000, 0.0005738900000000, 0.0001579100000000 ] - [ -0.0001768100000000, 0.0006608300000000, 0.0002091400000000 ] - [ 0.0017561800000000, -0.0006788700000000, -0.0002774600000000 ] - [ 0.0003585400000000, 0.0003363000000000, -0.0002697000000000 ] - [ -0.0003491900000000, 0.0002995000000000, 0.0001757200000000 ] - [ -0.0003528400000000, 0.0003361900000000, 0.0002694400000000 ] - [ 0.0010769700000000, -0.0016093200000000, -0.0020937200000000 ] - [ 0.0001191400000000, -0.0006461100000000, -0.0001537800000000 ] - [ -0.0029909700000000, -0.0010193900000000, 0.0000919300000000 ] - [ -0.0001058900000000, -0.0006598700000000, 0.0001747900000000 ] - [ 0.0004456800000000, -0.0015383200000000, -0.0005086600000000 ] - [ -0.0002423700000000, -0.0004264500000000, 0.0003676800000000 ] - [ -0.0003918600000000, 0.0009393800000000, -0.0006248600000000 ] - [ 0.0001160500000000, 0.0005546000000000, -0.0001901100000000 ] - [ 0.0001945300000000, -0.0004908800000000, -0.0003608700000000 ] - [ 0.0002378300000000, -0.0004134000000000, -0.0003035800000000 ] - [ 0.0000211200000000, 0.0005466200000000, 0.0001064000000000 ] - [ -0.0000845500000000, 0.0005717000000000, 0.0001743900000000 ] - [ 0.0001803800000000, 0.0004714800000000, -0.0003326200000000 ] - [ 0.0001749300000000, 0.0004615600000000, -0.0002201100000000 ] - [ -0.0003242900000000, 0.0003865600000000, 0.0002684500000000 ] - [ -0.0004067100000000, 0.0004232400000000, 0.0003479800000000 ] - [ 0.0000022200000000, -0.0006305000000000, -0.0001502100000000 ] - [ -0.0000424200000000, -0.0007118800000000, -0.0000899700000000 ] - [ -0.0000039000000000, -0.0006435700000000, 0.0000865900000000 ] - [ 0.0007058300000000, -0.0017735800000000, 0.0009810800000000 ] - [ 0.0000009800000000, 0.0001467700000000, 0.0002530500000000 ] - [ 0.0000223000000000, -0.0001310700000000, 0.0000954100000000 ] - [ 0.0001139400000000, 0.0005380700000000, -0.0000093500000000 ] - [ -0.0001371100000000, -0.0002436400000000, -0.0002226900000000 ] - [ 0.0001506200000000, 0.0000069100000000, 0.0005609000000000 ] - [ 0.0001142300000000, -0.0002850900000000, 0.0002321000000000 ] - [ 0.0005048200000000, 0.0002385600000000, 0.0005179500000000 ] - [ 0.0003862600000000, 0.0002665000000000, 0.0003921100000000 ] - [ -0.0000927700000000, 0.0003243000000000, -0.0001945500000000 ] - [ -0.0000985200000000, 0.0002772000000000, -0.0002552000000000 ] - [ 0.0012602000000000, -0.0003147500000000, -0.0005132400000000 ] - [ -0.0003037500000000, 0.0002013500000000, -0.0005087300000000 ] - [ 0.0001401600000000, 0.0003201000000000, 0.0001709300000000 ] - [ 0.0003593700000000, 0.0001175400000000, 0.0000635400000000 ] - [ 0.0002671000000000, -0.0001187600000000, 0.0004993500000000 ] - [ -0.0010248300000000, 0.0009115700000000, 0.0018517000000000 ] - [ 0.0000046300000000, -0.0008442400000000, -0.0000066700000000 ] - [ 0.0001533800000000, -0.0009017900000000, -0.0001052900000000 ] - [ -0.0002644200000000, -0.0001250600000000, -0.0004911100000000 ] - [ -0.0002447000000000, -0.0001373200000000, -0.0005288900000000 ] - [ 0.0004028800000000, -0.0001949500000000, 0.0003701800000000 ] - [ 0.0011259000000000, -0.0000399900000000, 0.0002297300000000 ] - [ -0.0006901400000000, 0.0003532800000000, -0.0003637300000000 ] - [ -0.0003914100000000, 0.0002599400000000, -0.0003849700000000 ] - [ 0.0000390400000000, 0.0000463900000000, -0.0000002000000000 ] - [ 0.0000226100000000, 0.0000004400000000, -0.0000229400000000 ] - [ -0.0024618700000000, 0.0014078300000000, -0.0014882900000000 ] - [ 0.0000001200000000, 0.0009132900000000, -0.0000033500000000 ] - [ -0.0004090700000000, -0.0001942500000000, -0.0003544700000000 ] - [ -0.0012907300000000, 0.0001575400000000, -0.0008313000000000 ] - [ -0.0003970600000000, -0.0001419900000000, 0.0005096100000000 ] - [ 0.0002904000000000, 0.0001913600000000, 0.0005068200000000 ] - [ -0.0025460500000000, 0.0005038200000000, 0.0015622400000000 ] - [ -0.0000008100000000, 0.0000083700000000, 0.0000027500000000 ] - [ -0.0001361800000000, -0.0002451100000000, -0.0002254200000000 ] - [ 0.0000320700000000, 0.0004899100000000, -0.0004575600000000 ] - [ 0.0001090700000000, -0.0002874500000000, 0.0002173500000000 ] - [ 0.0001474300000000, 0.0000071900000000, -0.0001099700000000 ] - [ 0.0003727400000000, 0.0002609000000000, 0.0003584200000000 ] - [ 0.0003892300000000, 0.0000818500000000, 0.0002128000000000 ] - [ -0.0001021900000000, 0.0002926100000000, -0.0002069800000000 ] - [ -0.0000924000000000, 0.0003257400000000, -0.0002303900000000 ] - [ -0.0006061300000000, 0.0002885100000000, -0.0005131800000000 ] - [ -0.0006152200000000, 0.0002918700000000, -0.0005087400000000 ] - [ -0.0012263600000000, 0.0014395700000000, -0.0012483700000000 ] - [ 0.0000884700000000, 0.0003262400000000, 0.0002330200000000 ] - [ 0.0005457400000000, -0.0003378200000000, 0.0006673500000000 ] - [ 0.0003240400000000, -0.0001237200000000, 0.0005656700000000 ] - [ -0.0000707400000000, -0.0010181000000000, 0.0001966200000000 ] - [ -0.0000139300000000, -0.0008341200000000, 0.0000164800000000 ] - [ -0.0003198300000000, -0.0001502800000000, -0.0005008200000000 ] - [ -0.0002975200000000, -0.0001643000000000, -0.0005708700000000 ] - [ -0.0005129000000000, 0.0001578200000000, 0.0008323400000000 ] - [ 0.0003581100000000, -0.0001932500000000, 0.0003523800000000 ] - [ -0.0003554300000000, 0.0002200400000000, -0.0003485900000000 ] - [ -0.0003014100000000, 0.0002505300000000, -0.0003735100000000 ] - [ -0.0000028200000000, 0.0000571700000000, -0.0000018500000000 ] - [ -0.0002025900000000, 0.0002157200000000, 0.0000382600000000 ] - [ 0.0000190000000000, 0.0007735900000000, -0.0000949500000000 ] - [ -0.0000015300000000, 0.0010561400000000, -0.0002589100000000 ] - [ 0.0003530000000000, -0.0000426400000000, -0.0002359400000000 ] - [ -0.0003629900000000, -0.0001941800000000, -0.0003694800000000 ] - [ 0.0003750700000000, 0.0002182700000000, 0.0005584500000000 ] - [ 0.0003767900000000, 0.0002211400000000, 0.0004643800000000 ]- atom: 3 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001910900000000, -0.0001724300000000, -0.0003017800000000 ] - [ -0.0025429600000000, 0.0011409900000000, -0.0003445900000000 ] - [ 0.0055100300000000, -0.0152795800000000, 0.0005092500000000 ] - [ -0.0002035200000000, 0.0004693400000000, 0.0002504500000000 ] - [ 0.0002490400000000, -0.0001181000000000, -0.0002790200000000 ] - [ 0.0002982800000000, -0.0006073000000000, 0.0000129500000000 ] - [ 0.0003481200000000, 0.0000072200000000, -0.0002556300000000 ] - [ 0.0002092600000000, 0.0004300300000000, -0.0002537800000000 ] - [ -0.0001500400000000, -0.0002369400000000, 0.0003364600000000 ] - [ -0.0002919500000000, -0.0006033000000000, 0.0000894200000000 ] - [ -0.0000641200000000, 0.0000861200000000, 0.0000021100000000 ] - [ -0.0001533900000000, 0.0005775300000000, 0.0002994200000000 ] - [ 0.0001217100000000, 0.0002868400000000, -0.0002252600000000 ] - [ 0.0001526000000000, 0.0005543900000000, -0.0002896400000000 ] - [ -0.0002481000000000, -0.0001433300000000, 0.0002626800000000 ] - [ -0.0002232400000000, -0.0003977300000000, 0.0002239700000000 ] - [ -0.0025067000000000, 0.0011011700000000, -0.0002024800000000 ] - [ 0.0001922400000000, -0.0001735600000000, -0.0002484300000000 ] - [ -0.0001819300000000, 0.0005257900000000, 0.0002500600000000 ] - [ -0.0001828800000000, 0.0005256500000000, 0.0002525500000000 ] - [ 0.0003279600000000, 0.0000174100000000, -0.0007768100000000 ] - [ 0.0002172900000000, -0.0001127300000000, -0.0001281400000000 ] - [ 0.0001925400000000, 0.0004707200000000, -0.0000207800000000 ] - [ 0.0001933100000000, 0.0004707300000000, -0.0004826900000000 ] - [ -0.0002903400000000, -0.0006003800000000, 0.0004589200000000 ] - [ -0.0001489000000000, -0.0002371600000000, 0.0002092800000000 ] - [ -0.0001791200000000, 0.0005810900000000, 0.0001371000000000 ] - [ -0.0000575400000000, 0.0007009200000000, 0.0008234900000000 ] - [ 0.0001570300000000, 0.0005080300000000, -0.0002458100000000 ] - [ 0.0001670500000000, 0.0004094300000000, -0.0003399600000000 ] - [ -0.0002282500000000, -0.0002611400000000, 0.0002968600000000 ] - [ -0.0002436200000000, -0.0001895600000000, 0.0002230700000000 ] - [ -0.0004063800000000, 0.0000492700000000, 0.0002507200000000 ] - [ 0.0009594400000000, -0.0016675100000000, -0.0004069100000000 ] - [ 0.0000352200000000, 0.0008501100000000, -0.0002286000000000 ] - [ -0.0001105600000000, 0.0008140000000000, 0.0002954500000000 ] - [ 0.0003248300000000, 0.0000240700000000, -0.0001757500000000 ] - [ 0.0014417300000000, -0.0017330700000000, -0.0022534400000000 ] - [ -0.0000857100000000, 0.0008114100000000, 0.0001336800000000 ] - [ -0.0001879700000000, 0.0004606100000000, 0.0002866100000000 ] - [ 0.0014805100000000, -0.0013319600000000, -0.0002679900000000 ] - [ 0.0002860100000000, 0.0006571500000000, -0.0002989400000000 ] - [ -0.0003271200000000, -0.0000580600000000, 0.0001534400000000 ] - [ -0.0003233100000000, 0.0006297300000000, 0.0002968000000000 ] - [ 0.0012071700000000, -0.0019506200000000, 0.0018078300000000 ] - [ 0.0000841800000000, -0.0001977700000000, -0.0002787500000000 ] - [ 0.0011904000000000, -0.0018778800000000, 0.0008561700000000 ] - [ -0.0001678300000000, -0.0001725200000000, 0.0001981400000000 ] - [ 0.0004202600000000, 0.0019963400000000, 0.0006222500000000 ] - [ -0.0005969600000000, 0.0002052500000000, 0.0000221700000000 ] - [ -0.0001727700000000, 0.0008301100000000, -0.0007156500000000 ] - [ 0.0000606800000000, 0.0008507800000000, -0.0000997000000000 ] - [ 0.0006161700000000, -0.0004183900000000, 0.0000039200000000 ] - [ 0.0002456600000000, -0.0000335300000000, -0.0004350300000000 ] - [ -0.0000189200000000, 0.0003668900000000, 0.0000962200000000 ] - [ -0.0000982600000000, 0.0008211900000000, 0.0001746100000000 ] - [ 0.0002665100000000, 0.0005525900000000, -0.0004630900000000 ] - [ 0.0002217900000000, 0.0005455300000000, -0.0000879500000000 ] - [ -0.0003760900000000, 0.0004341700000000, 0.0002170200000000 ] - [ -0.0003738600000000, 0.0004516100000000, 0.0003428700000000 ] - [ 0.0000095600000000, -0.0002509900000000, -0.0000208500000000 ] - [ 0.0003752300000000, -0.0006410500000000, -0.0004650200000000 ] - [ -0.0003555500000000, -0.0000149500000000, 0.0004263200000000 ] - [ 0.0006545200000000, 0.0017721400000000, -0.0001798100000000 ] - [ -0.0003985700000000, -0.0004587700000000, -0.0003942200000000 ] - [ 0.0001490600000000, -0.0003627900000000, 0.0002304600000000 ] - [ -0.0011565900000000, -0.0001130300000000, -0.0004430000000000 ] - [ 0.0000649000000000, -0.0006196800000000, -0.0002304300000000 ] - [ -0.0001736600000000, -0.0001263900000000, -0.0001954100000000 ] - [ 0.0000392600000000, -0.0005262100000000, 0.0003052200000000 ] - [ 0.0005151800000000, 0.0005404700000000, 0.0006623900000000 ] - [ 0.0003828000000000, 0.0000746400000000, 0.0003094100000000 ] - [ -0.0001327100000000, 0.0002081400000000, -0.0002676600000000 ] - [ -0.0000561000000000, 0.0003702000000000, -0.0001954300000000 ] - [ -0.0007162700000000, 0.0011349400000000, -0.0005132800000000 ] - [ -0.0001365100000000, -0.0001612000000000, -0.0005105000000000 ] - [ 0.0001460500000000, 0.0001231300000000, 0.0003460900000000 ] - [ 0.0002198900000000, 0.0001999100000000, -0.0001129800000000 ] - [ 0.0003682200000000, -0.0003595800000000, 0.0005490300000000 ] - [ -0.0008906700000000, 0.0014141100000000, 0.0017932700000000 ] - [ -0.0000026300000000, -0.0010241200000000, 0.0000223000000000 ] - [ 0.0001464300000000, -0.0006832100000000, -0.0002089300000000 ] - [ -0.0003554300000000, -0.0003242400000000, -0.0005215900000000 ] - [ -0.0001620400000000, 0.0001315800000000, -0.0005065500000000 ] - [ 0.0003922400000000, -0.0005080100000000, 0.0004252700000000 ] - [ 0.0002725200000000, 0.0000228000000000, 0.0006856800000000 ] - [ -0.0005805700000000, 0.0006515700000000, -0.0003854100000000 ] - [ -0.0003794200000000, 0.0000742000000000, -0.0003429500000000 ] - [ 0.0000224700000000, 0.0000468900000000, 0.0001081300000000 ] - [ 0.0000049300000000, -0.0000518900000000, -0.0000794000000000 ] - [ -0.0004539400000000, 0.0020797800000000, -0.0004332300000000 ] - [ 0.0000025500000000, 0.0006009300000000, 0.0000095000000000 ] - [ -0.0003573700000000, -0.0005563100000000, -0.0005500300000000 ] - [ -0.0010041200000000, 0.0025412100000000, -0.0016901500000000 ] - [ 0.0006310000000000, 0.0011227400000000, 0.0005062800000000 ] - [ 0.0001646200000000, -0.0001443500000000, 0.0005069100000000 ] - [ -0.0004515900000000, 0.0011781800000000, 0.0004355200000000 ] - [ 0.0000019000000000, -0.0003035700000000, -0.0000134400000000 ] - [ 0.0000632500000000, -0.0006190600000000, -0.0002217400000000 ] - [ -0.0011197100000000, -0.0000817600000000, -0.0000013300000000 ] - [ 0.0000381100000000, -0.0005255800000000, 0.0001401800000000 ] - [ -0.0001779100000000, -0.0001253400000000, 0.0006424600000000 ] - [ 0.0003831800000000, 0.0001314700000000, 0.0004211700000000 ] - [ 0.0004066800000000, 0.0002123200000000, 0.0002260400000000 ] - [ -0.0000467000000000, 0.0005404400000000, -0.0002327600000000 ] - [ -0.0001583000000000, 0.0001400500000000, -0.0002171800000000 ] - [ -0.0000780900000000, -0.0006039500000000, -0.0005241700000000 ] - [ -0.0000803400000000, -0.0006028600000000, -0.0004950700000000 ] - [ -0.0011363900000000, 0.0018713300000000, -0.0012067200000000 ] - [ 0.0001700600000000, 0.0001026600000000, 0.0001865900000000 ] - [ 0.0003994900000000, -0.0002465300000000, 0.0008520400000000 ] - [ 0.0003334800000000, -0.0003285700000000, 0.0003780300000000 ] - [ -0.0000358800000000, -0.0008185100000000, 0.0001911500000000 ] - [ 0.0000089000000000, -0.0010092600000000, -0.0000552000000000 ] - [ -0.0002446300000000, -0.0000415700000000, -0.0005805700000000 ] - [ -0.0003296300000000, -0.0002608200000000, -0.0004724600000000 ] - [ -0.0002381300000000, 0.0026510200000000, 0.0017868000000000 ] - [ 0.0004102700000000, -0.0005563300000000, 0.0005455100000000 ] - [ -0.0003745900000000, 0.0001124300000000, -0.0002875600000000 ] - [ -0.0003633400000000, 0.0003176900000000, -0.0005043700000000 ] - [ 0.0000042200000000, -0.0001304700000000, 0.0000060400000000 ] - [ -0.0001343000000000, 0.0005600900000000, 0.0000135800000000 ] - [ 0.0001451100000000, 0.0005419700000000, -0.0002341800000000 ] - [ -0.0003992700000000, 0.0004474100000000, 0.0003908000000000 ] - [ -0.0004939600000000, 0.0000241100000000, -0.0006890500000000 ] - [ -0.0003740800000000, -0.0005065800000000, -0.0004280300000000 ] - [ 0.0001961400000000, 0.0000506900000000, 0.0003799600000000 ] - [ 0.0002009800000000, 0.0000566000000000, 0.0006392100000000 ]- atom: 3 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001125400000000, -0.0006800300000000, -0.0002472300000000 ] - [ 0.0028840600000000, -0.0020120300000000, -0.0002051600000000 ] - [ -0.0060135400000000, 0.0156255800000000, -0.0000149600000000 ] - [ -0.0002694700000000, 0.0000563100000000, 0.0002533200000000 ] - [ 0.0002244700000000, -0.0004044100000000, -0.0002270100000000 ] - [ 0.0001755400000000, 0.0000858100000000, -0.0005191300000000 ] - [ 0.0001255100000000, 0.0005182300000000, -0.0002504500000000 ] - [ 0.0002643200000000, 0.0000954900000000, -0.0002521100000000 ] - [ -0.0001528000000000, -0.0006156100000000, 0.0002114700000000 ] - [ -0.0000108000000000, -0.0002490200000000, 0.0004579700000000 ] - [ -0.0002393100000000, 0.0007681000000000, 0.0005448700000000 ] - [ -0.0001494000000000, 0.0002780700000000, 0.0002473900000000 ] - [ 0.0001816400000000, 0.0005681700000000, -0.0003229600000000 ] - [ 0.0001506800000000, 0.0003012600000000, -0.0002588400000000 ] - [ -0.0002248600000000, -0.0003805000000000, 0.0002419700000000 ] - [ -0.0002496100000000, -0.0001247800000000, 0.0002811600000000 ] - [ 0.0027739800000000, -0.0019364500000000, -0.0003473700000000 ] - [ 0.0001109400000000, -0.0006795000000000, -0.0003007800000000 ] - [ -0.0002911400000000, -0.0000002400000000, 0.0002538200000000 ] - [ -0.0002896500000000, -0.0000003200000000, 0.0002513400000000 ] - [ 0.0001462200000000, -0.0005391000000000, 0.0002674200000000 ] - [ 0.0002564000000000, -0.0004097200000000, -0.0003787200000000 ] - [ 0.0002809400000000, 0.0000548800000000, -0.0004843000000000 ] - [ 0.0002803300000000, 0.0000548600000000, -0.0000225100000000 ] - [ -0.0000124900000000, -0.0002525200000000, 0.0000886200000000 ] - [ -0.0001537700000000, -0.0006152800000000, 0.0003383800000000 ] - [ -0.0001242600000000, 0.0002744100000000, 0.0004091000000000 ] - [ -0.0002461800000000, 0.0001534700000000, -0.0002798600000000 ] - [ 0.0001462000000000, 0.0003469900000000, -0.0003024900000000 ] - [ 0.0001364700000000, 0.0004462900000000, -0.0002083300000000 ] - [ -0.0002445300000000, -0.0002619300000000, 0.0002081900000000 ] - [ -0.0002294900000000, -0.0003331200000000, 0.0002817300000000 ] - [ -0.0002835800000000, -0.0007805300000000, 0.0002917600000000 ] - [ -0.0016472200000000, 0.0009447600000000, 0.0009527200000000 ] - [ 0.0001748000000000, 0.0003252100000000, -0.0001312500000000 ] - [ 0.0003163000000000, 0.0003680300000000, -0.0006543500000000 ] - [ 0.0003649100000000, -0.0007553600000000, -0.0003673400000000 ] - [ -0.0007548400000000, 0.0010126300000000, 0.0017086000000000 ] - [ -0.0001239800000000, 0.0003642200000000, 0.0002235700000000 ] - [ -0.0000226500000000, 0.0007171600000000, 0.0000724700000000 ] - [ -0.0007897900000000, 0.0020657200000000, -0.0002669800000000 ] - [ 0.0004043000000000, 0.0000774600000000, -0.0002455300000000 ] - [ -0.0003636800000000, 0.0007916800000000, 0.0003881600000000 ] - [ -0.0003667700000000, 0.0001043500000000, 0.0002450400000000 ] - [ -0.0009930000000000, 0.0007673700000000, -0.0021703400000000 ] - [ 0.0001265100000000, -0.0009750500000000, -0.0000805700000000 ] - [ -0.0014019200000000, 0.0006972800000000, -0.0004919100000000 ] - [ -0.0000419300000000, -0.0010003800000000, 0.0001605200000000 ] - [ -0.0010978100000000, -0.0027062400000000, -0.0000686400000000 ] - [ -0.0000908900000000, -0.0009376000000000, 0.0005210800000000 ] - [ 0.0003879600000000, 0.0003389500000000, 0.0003580000000000 ] - [ 0.0001496700000000, 0.0003247500000000, -0.0002614900000000 ] - [ 0.0000742300000000, -0.0003142100000000, -0.0005477100000000 ] - [ 0.0004450800000000, -0.0006975700000000, -0.0001062900000000 ] - [ -0.0001908900000000, 0.0008087700000000, 0.0002629400000000 ] - [ -0.0001108900000000, 0.0003549200000000, 0.0001849700000000 ] - [ 0.0004246000000000, 0.0001804100000000, -0.0000782800000000 ] - [ 0.0004681600000000, 0.0001889200000000, -0.0004549800000000 ] - [ -0.0003148100000000, 0.0002987400000000, 0.0003230100000000 ] - [ -0.0003172300000000, 0.0002829800000000, 0.0001992100000000 ] - [ 0.0002007100000000, -0.0009211300000000, -0.0003396200000000 ] - [ -0.0001652300000000, -0.0005303700000000, 0.0001051300000000 ] - [ 0.0001431400000000, -0.0011558300000000, -0.0000644800000000 ] - [ -0.0008768800000000, -0.0029662800000000, 0.0005494700000000 ] - [ 0.0003965700000000, 0.0003767000000000, 0.0003904900000000 ] - [ -0.0001493000000000, 0.0002829200000000, -0.0002326700000000 ] - [ 0.0009726000000000, -0.0004706600000000, -0.0000083700000000 ] - [ -0.0002602000000000, 0.0000147100000000, -0.0002186600000000 ] - [ 0.0003684100000000, -0.0004778000000000, 0.0006420300000000 ] - [ 0.0001558200000000, -0.0000794200000000, 0.0001417400000000 ] - [ 0.0002489900000000, -0.0000511100000000, 0.0000974300000000 ] - [ 0.0003838700000000, 0.0004144700000000, 0.0004527800000000 ] - [ -0.0000615100000000, 0.0004006600000000, -0.0001811700000000 ] - [ -0.0001384600000000, 0.0002377000000000, -0.0002539700000000 ] - [ 0.0001605100000000, -0.0008496600000000, -0.0005066400000000 ] - [ -0.0004191900000000, 0.0004464600000000, -0.0005085900000000 ] - [ 0.0000486200000000, 0.0004855200000000, 0.0001020100000000 ] - [ -0.0000237500000000, 0.0004069400000000, 0.0005617400000000 ] - [ 0.0001879200000000, 0.0000771500000000, 0.0004692200000000 ] - [ 0.0014646700000000, -0.0017048400000000, -0.0008063100000000 ] - [ 0.0000029200000000, -0.0007006300000000, -0.0000231700000000 ] - [ -0.0001439700000000, -0.0010425000000000, 0.0002060000000000 ] - [ -0.0002001700000000, 0.0000420500000000, -0.0004976200000000 ] - [ -0.0003933100000000, -0.0004143100000000, -0.0005133100000000 ] - [ 0.0003742800000000, 0.0000215500000000, 0.0003364400000000 ] - [ 0.0004936000000000, -0.0005102300000000, 0.0000749500000000 ] - [ -0.0001846000000000, -0.0001612500000000, -0.0003790600000000 ] - [ -0.0003868800000000, 0.0004149300000000, -0.0004202200000000 ] - [ -0.0000224300000000, 0.0000368600000000, -0.0001082200000000 ] - [ -0.0000044400000000, 0.0001346900000000, 0.0000792400000000 ] - [ 0.0004444000000000, -0.0003482000000000, 0.0004260900000000 ] - [ -0.0000023200000000, 0.0011266800000000, -0.0000100600000000 ] - [ -0.0004083600000000, 0.0000693100000000, -0.0002144800000000 ] - [ 0.0002423400000000, -0.0031220000000000, 0.0010126300000000 ] - [ -0.0000749100000000, -0.0008376100000000, 0.0005113900000000 ] - [ 0.0003914600000000, 0.0004295600000000, 0.0005101800000000 ] - [ 0.0004613300000000, -0.0012620700000000, -0.0004432400000000 ] - [ -0.0000016500000000, 0.0002231900000000, 0.0000121100000000 ] - [ -0.0002572800000000, 0.0000131500000000, -0.0002273600000000 ] - [ 0.0009118800000000, -0.0005471700000000, -0.0004500600000000 ] - [ 0.0001568500000000, -0.0000798000000000, 0.0003067600000000 ] - [ 0.0003733500000000, -0.0004816400000000, -0.0001958200000000 ] - [ 0.0003835700000000, 0.0003580500000000, 0.0003414500000000 ] - [ 0.0003601300000000, 0.0002746900000000, 0.0005344900000000 ] - [ -0.0001476400000000, 0.0000683600000000, -0.0002170300000000 ] - [ -0.0000363600000000, 0.0004684100000000, -0.0002319300000000 ] - [ -0.0004769700000000, 0.0008839700000000, -0.0004963600000000 ] - [ -0.0004757700000000, 0.0008931200000000, -0.0005254300000000 ] - [ 0.0013129300000000, -0.0012543000000000, 0.0016216000000000 ] - [ 0.0000251800000000, 0.0005055000000000, 0.0002615900000000 ] - [ 0.0001556700000000, -0.0000344400000000, 0.0001670600000000 ] - [ 0.0002232800000000, 0.0000458100000000, 0.0006402400000000 ] - [ 0.0000364300000000, -0.0009039000000000, -0.0001934900000000 ] - [ -0.0000087400000000, -0.0007159100000000, 0.0000543300000000 ] - [ -0.0003102400000000, -0.0002398100000000, -0.0004387600000000 ] - [ -0.0002265100000000, -0.0000225000000000, -0.0005467400000000 ] - [ 0.0010005400000000, -0.0030426100000000, -0.0009391100000000 ] - [ 0.0003560600000000, 0.0000704000000000, 0.0002155000000000 ] - [ -0.0003915300000000, 0.0003772600000000, -0.0004758000000000 ] - [ -0.0004022300000000, 0.0001706700000000, -0.0002583400000000 ] - [ -0.0000038800000000, 0.0002137700000000, -0.0000062200000000 ] - [ 0.0001338300000000, -0.0004779700000000, -0.0000147400000000 ] - [ -0.0001443800000000, 0.0011850600000000, 0.0002325500000000 ] - [ 0.0004018500000000, 0.0012818600000000, -0.0003937300000000 ] - [ -0.0002715800000000, -0.0005096400000000, -0.0000758300000000 ] - [ -0.0003916700000000, 0.0000201700000000, -0.0003354600000000 ] - [ 0.0003600300000000, 0.0002346700000000, 0.0006367600000000 ] - [ 0.0003549700000000, 0.0002279000000000, 0.0003777100000000 ]- atom: 3 displacement: [ -0.0017155401279773, 0.0000000000000000, 0.0098517471582100 ] forces: - [ 0.0001649000000000, -0.0004113500000000, -0.0004019100000000 ] - [ -0.0002462500000000, 0.0000832400000000, -0.0017877400000000 ] - [ 0.0015224000000000, 0.0004458800000000, -0.0163395700000000 ] - [ -0.0002338400000000, 0.0002475600000000, 0.0001734300000000 ] - [ 0.0002319200000000, -0.0002967000000000, -0.0003209200000000 ] - [ 0.0005754000000000, -0.0000183200000000, -0.0003660400000000 ] - [ 0.0001737100000000, 0.0002741600000000, 0.0001671200000000 ] - [ 0.0002414500000000, 0.0002481700000000, -0.0002154500000000 ] - [ -0.0001519700000000, -0.0003772900000000, 0.0003388100000000 ] - [ 0.0000228700000000, -0.0006227000000000, 0.0006191100000000 ] - [ -0.0005953400000000, 0.0001633500000000, 0.0003053700000000 ] - [ -0.0001417200000000, 0.0004443200000000, 0.0001957600000000 ] - [ 0.0001607100000000, 0.0004130500000000, 0.0001968100000000 ] - [ 0.0001497100000000, 0.0004330100000000, -0.0002187400000000 ] - [ -0.0002299500000000, -0.0002843300000000, 0.0003000800000000 ] - [ -0.0002997300000000, -0.0002414800000000, 0.0008197600000000 ] - [ -0.0000507400000000, -0.0000219700000000, -0.0017417700000000 ] - [ 0.0001442900000000, -0.0004838900000000, -0.0004075600000000 ] - [ -0.0002520700000000, 0.0002456400000000, 0.0000071700000000 ] - [ -0.0002988700000000, 0.0002436600000000, -0.0000010700000000 ] - [ 0.0000068800000000, -0.0007965200000000, -0.0002095100000000 ] - [ 0.0002758600000000, -0.0001428700000000, -0.0003723700000000 ] - [ 0.0001956500000000, 0.0004706600000000, -0.0000414800000000 ] - [ 0.0002965500000000, 0.0000168200000000, -0.0000233900000000 ] - [ -0.0003135200000000, -0.0001788000000000, 0.0006646600000000 ] - [ -0.0001396700000000, -0.0005096200000000, 0.0003527300000000 ] - [ -0.0001633500000000, 0.0002869300000000, 0.0001549800000000 ] - [ 0.0001263000000000, 0.0009186900000000, 0.0002361800000000 ] - [ 0.0001713000000000, 0.0003568600000000, -0.0001521200000000 ] - [ 0.0001403200000000, 0.0004878100000000, 0.0000297600000000 ] - [ -0.0001573200000000, -0.0003133900000000, 0.0005182100000000 ] - [ -0.0002536500000000, -0.0002442800000000, 0.0003602400000000 ] - [ -0.0003108700000000, -0.0003501000000000, 0.0001756400000000 ] - [ -0.0015306400000000, -0.0014604900000000, -0.0012326500000000 ] - [ 0.0001274100000000, 0.0004538900000000, -0.0001988800000000 ] - [ -0.0011675200000000, 0.0019226100000000, 0.0011869800000000 ] - [ 0.0003471700000000, -0.0003377600000000, -0.0002646000000000 ] - [ -0.0009920500000000, -0.0020949200000000, 0.0032918600000000 ] - [ -0.0000512200000000, 0.0005179700000000, 0.0002687700000000 ] - [ -0.0002151500000000, 0.0008970600000000, 0.0005421700000000 ] - [ 0.0005265000000000, 0.0002233000000000, 0.0029658300000000 ] - [ 0.0003565800000000, 0.0003540700000000, -0.0002992900000000 ] - [ -0.0001456600000000, 0.0001502500000000, 0.0009710800000000 ] - [ -0.0003542300000000, 0.0003553600000000, 0.0003037200000000 ] - [ 0.0017729400000000, 0.0007883500000000, 0.0026999500000000 ] - [ 0.0001109700000000, -0.0006578000000000, -0.0001646600000000 ] - [ 0.0000900000000000, 0.0003402600000000, -0.0013517200000000 ] - [ -0.0001297500000000, -0.0006457800000000, 0.0000810700000000 ] - [ 0.0007806600000000, 0.0002408400000000, -0.0013195200000000 ] - [ -0.0003430700000000, -0.0005486900000000, 0.0001301800000000 ] - [ 0.0012719200000000, -0.0006797400000000, 0.0010057800000000 ] - [ 0.0000783700000000, 0.0006808100000000, -0.0001830200000000 ] - [ 0.0005578600000000, -0.0000181800000000, -0.0003079200000000 ] - [ 0.0003122000000000, -0.0005477600000000, -0.0002540300000000 ] - [ 0.0001095900000000, 0.0003176300000000, 0.0008749300000000 ] - [ -0.0001043600000000, 0.0006580300000000, 0.0002204100000000 ] - [ 0.0004642500000000, 0.0000900200000000, -0.0001009500000000 ] - [ 0.0001828900000000, 0.0006608600000000, -0.0001280100000000 ] - [ -0.0003540600000000, 0.0001951200000000, 0.0004056000000000 ] - [ -0.0005934200000000, 0.0005908900000000, 0.0005977600000000 ] - [ 0.0001140700000000, -0.0004372200000000, -0.0001502800000000 ] - [ -0.0001477100000000, -0.0009905100000000, -0.0001857500000000 ] - [ -0.0000638200000000, -0.0004433500000000, 0.0000090100000000 ] - [ -0.0009640700000000, -0.0016261500000000, -0.0011494700000000 ] - [ -0.0002475900000000, -0.0003430400000000, 0.0001821300000000 ] - [ -0.0000345300000000, 0.0001038400000000, 0.0000551600000000 ] - [ 0.0000076700000000, -0.0001504900000000, 0.0011190600000000 ] - [ -0.0001177700000000, -0.0002702700000000, -0.0001249000000000 ] - [ -0.0003908700000000, -0.0008024500000000, -0.0003503000000000 ] - [ 0.0001308300000000, -0.0002371800000000, 0.0001351800000000 ] - [ 0.0000503200000000, 0.0002428600000000, -0.0001708900000000 ] - [ 0.0003880000000000, 0.0002023000000000, 0.0003340500000000 ] - [ -0.0000758000000000, 0.0003332200000000, -0.0004026800000000 ] - [ -0.0000874900000000, 0.0002331100000000, -0.0005967600000000 ] - [ -0.0000114800000000, 0.0000531600000000, 0.0004196900000000 ] - [ -0.0002786300000000, 0.0001440700000000, -0.0004456400000000 ] - [ 0.0000227000000000, 0.0004610000000000, 0.0002591700000000 ] - [ 0.0005526700000000, -0.0002206400000000, 0.0002162200000000 ] - [ 0.0002580500000000, -0.0001085700000000, 0.0005499000000000 ] - [ -0.0012382100000000, 0.0013064300000000, 0.0031123100000000 ] - [ 0.0000085900000000, -0.0008227900000000, -0.0000484100000000 ] - [ 0.0003873300000000, -0.0010546000000000, -0.0005773300000000 ] - [ -0.0002675600000000, -0.0001253800000000, -0.0006139500000000 ] - [ -0.0003636800000000, -0.0002232500000000, -0.0010813500000000 ] - [ 0.0003892200000000, -0.0003324200000000, 0.0004240400000000 ] - [ 0.0006716100000000, 0.0001631600000000, 0.0004902600000000 ] - [ -0.0001814900000000, 0.0007320900000000, -0.0013737600000000 ] - [ -0.0003785100000000, 0.0002136900000000, -0.0004054100000000 ] - [ 0.0000017700000000, 0.0001734200000000, -0.0001513300000000 ] - [ 0.0000267300000000, -0.0001131000000000, -0.0001043300000000 ] - [ 0.0007696200000000, 0.0003868700000000, 0.0018549500000000 ] - [ 0.0000061300000000, 0.0008781000000000, -0.0000045400000000 ] - [ -0.0003832900000000, -0.0003058100000000, -0.0003770700000000 ] - [ 0.0000201600000000, -0.0013218600000000, 0.0016613100000000 ] - [ 0.0001641200000000, 0.0000762900000000, -0.0005199700000000 ] - [ 0.0002851500000000, 0.0001413900000000, 0.0004357700000000 ] - [ -0.0016386300000000, 0.0006064100000000, 0.0023983100000000 ] - [ 0.0000010600000000, -0.0000538100000000, -0.0000061200000000 ] - [ -0.0000851000000000, -0.0003304000000000, -0.0001258400000000 ] - [ -0.0001212400000000, -0.0001832000000000, 0.0010596900000000 ] - [ 0.0000828500000000, -0.0003718400000000, 0.0001257400000000 ] - [ 0.0006192500000000, 0.0002864200000000, -0.0004740000000000 ] - [ 0.0004001500000000, 0.0003452200000000, 0.0003256300000000 ] - [ 0.0005129300000000, -0.0002549500000000, -0.0001955700000000 ] - [ -0.0001137600000000, 0.0003423300000000, -0.0007946600000000 ] - [ -0.0001011000000000, 0.0002797300000000, -0.0003238100000000 ] - [ -0.0002717300000000, 0.0000071400000000, -0.0000136800000000 ] - [ -0.0003874600000000, 0.0003083100000000, -0.0000119200000000 ] - [ 0.0013194500000000, -0.0009479600000000, 0.0025386100000000 ] - [ 0.0001192500000000, 0.0002664400000000, 0.0002670600000000 ] - [ -0.0001041700000000, 0.0003217700000000, 0.0005513400000000 ] - [ 0.0003867000000000, -0.0003187500000000, 0.0005648900000000 ] - [ 0.0000081300000000, -0.0004575600000000, -0.0005190600000000 ] - [ 0.0000112900000000, -0.0009621100000000, -0.0000636600000000 ] - [ -0.0001683500000000, 0.0000224700000000, -0.0009376300000000 ] - [ -0.0003091000000000, -0.0002686200000000, -0.0007661500000000 ] - [ -0.0003125800000000, 0.0009650300000000, 0.0025818200000000 ] - [ 0.0003845300000000, -0.0001789400000000, 0.0003778000000000 ] - [ -0.0003950400000000, 0.0003518800000000, -0.0005066600000000 ] - [ -0.0003569700000000, 0.0001019200000000, -0.0004966000000000 ] - [ 0.0000022600000000, 0.0000522300000000, -0.0000286400000000 ] - [ -0.0004771500000000, -0.0001968200000000, -0.0009795300000000 ] - [ 0.0000475900000000, 0.0006730700000000, 0.0000224300000000 ] - [ 0.0002588000000000, 0.0012125500000000, 0.0000971300000000 ] - [ -0.0004126600000000, -0.0006004600000000, -0.0002239200000000 ] - [ -0.0003767500000000, -0.0001538600000000, -0.0003347500000000 ] - [ 0.0001784000000000, -0.0000388500000000, 0.0003632100000000 ] - [ 0.0004073600000000, 0.0003269000000000, 0.0003474300000000 ]- atom: 3 displacement: [ 0.0017155401279773, 0.0000000000000000, -0.0098517471582100 ] forces: - [ 0.0001411100000000, -0.0004511300000000, -0.0001643900000000 ] - [ 0.0005437800000000, -0.0009354900000000, 0.0012300700000000 ] - [ -0.0023334500000000, 0.0010889200000000, 0.0190205000000000 ] - [ -0.0002363700000000, 0.0002685600000000, 0.0003135200000000 ] - [ 0.0002442300000000, -0.0002350500000000, -0.0001993700000000 ] - [ -0.0001018000000000, -0.0005152100000000, -0.0001532500000000 ] - [ 0.0003018400000000, 0.0002424800000000, -0.0006909000000000 ] - [ 0.0002347900000000, 0.0002679500000000, -0.0003058800000000 ] - [ -0.0001481900000000, -0.0004849200000000, 0.0001936100000000 ] - [ -0.0003229600000000, -0.0002379500000000, -0.0000890300000000 ] - [ 0.0002995400000000, 0.0006860600000000, 0.0002279100000000 ] - [ -0.0001584500000000, 0.0004015700000000, 0.0003372800000000 ] - [ 0.0001463100000000, 0.0004337600000000, -0.0007652600000000 ] - [ 0.0001563700000000, 0.0004129500000000, -0.0003484300000000 ] - [ -0.0002402000000000, -0.0002486700000000, 0.0001864000000000 ] - [ -0.0001701100000000, -0.0002913100000000, -0.0003347200000000 ] - [ 0.0003693600000000, -0.0008509000000000, 0.0011772500000000 ] - [ 0.0001619800000000, -0.0003778800000000, -0.0001589400000000 ] - [ -0.0002182600000000, 0.0002695600000000, 0.0004806400000000 ] - [ -0.0001707400000000, 0.0002731200000000, 0.0004888100000000 ] - [ 0.0004713100000000, 0.0002689500000000, -0.0003105100000000 ] - [ 0.0001999600000000, -0.0003898700000000, -0.0001480100000000 ] - [ 0.0002807100000000, 0.0000445400000000, -0.0004813000000000 ] - [ 0.0001794900000000, 0.0005000600000000, -0.0004987900000000 ] - [ 0.0000140200000000, -0.0006832900000000, -0.0001351500000000 ] - [ -0.0001603300000000, -0.0003519000000000, 0.0001795400000000 ] - [ -0.0001369100000000, 0.0005599100000000, 0.0003787500000000 ] - [ -0.0004291000000000, -0.0000768000000000, 0.0002970400000000 ] - [ 0.0001345500000000, 0.0004895800000000, -0.0004154800000000 ] - [ 0.0001658700000000, 0.0003571900000000, -0.0005980200000000 ] - [ -0.0003130700000000, -0.0002179600000000, -0.0000326900000000 ] - [ -0.0002165000000000, -0.0002883100000000, 0.0001261100000000 ] - [ -0.0003758500000000, -0.0003915900000000, 0.0003504000000000 ] - [ 0.0008475900000000, 0.0007215700000000, 0.0017581900000000 ] - [ 0.0000856800000000, 0.0007129700000000, -0.0001756700000000 ] - [ 0.0013863400000000, -0.0007631000000000, -0.0015760500000000 ] - [ 0.0003453100000000, -0.0004038200000000, -0.0002956000000000 ] - [ 0.0016588500000000, 0.0013280900000000, -0.0038167700000000 ] - [ -0.0001564200000000, 0.0006489200000000, 0.0000709500000000 ] - [ 0.0000079800000000, 0.0002680100000000, -0.0002019600000000 ] - [ 0.0001608600000000, 0.0005057900000000, -0.0035683300000000 ] - [ 0.0003363600000000, 0.0003708900000000, -0.0002596600000000 ] - [ -0.0005450600000000, 0.0005776700000000, -0.0004524300000000 ] - [ -0.0003327900000000, 0.0003692400000000, 0.0002203700000000 ] - [ -0.0015361700000000, -0.0019472900000000, -0.0030631200000000 ] - [ 0.0001024000000000, -0.0005240900000000, -0.0002116500000000 ] - [ -0.0003077900000000, -0.0015242800000000, 0.0016986800000000 ] - [ -0.0000778400000000, -0.0005360900000000, 0.0002612500000000 ] - [ -0.0014717900000000, -0.0009923400000000, 0.0018481200000000 ] - [ -0.0003436100000000, -0.0001916700000000, 0.0003949200000000 ] - [ -0.0010626600000000, 0.0018511300000000, -0.0013886500000000 ] - [ 0.0001351300000000, 0.0004842100000000, -0.0001932100000000 ] - [ 0.0001341300000000, -0.0007238300000000, -0.0002549700000000 ] - [ 0.0003803700000000, -0.0001926200000000, -0.0003047400000000 ] - [ -0.0003200700000000, 0.0008536200000000, -0.0005387600000000 ] - [ -0.0001024400000000, 0.0005074800000000, 0.0001216000000000 ] - [ 0.0002287200000000, 0.0006362200000000, -0.0004562100000000 ] - [ 0.0005104400000000, 0.0000619800000000, -0.0004311800000000 ] - [ -0.0003332900000000, 0.0005311300000000, 0.0001168500000000 ] - [ -0.0000932800000000, 0.0001318400000000, -0.0000746400000000 ] - [ 0.0000999000000000, -0.0007453600000000, -0.0002279400000000 ] - [ 0.0003607600000000, -0.0001907500000000, -0.0001937800000000 ] - [ -0.0001439200000000, -0.0007395400000000, 0.0003345300000000 ] - [ 0.0007571700000000, 0.0004502400000000, 0.0014920600000000 ] - [ 0.0002519100000000, 0.0002555700000000, -0.0001992700000000 ] - [ 0.0000377400000000, -0.0001930000000000, -0.0000725500000000 ] - [ -0.0001927900000000, -0.0004583200000000, -0.0015935800000000 ] - [ -0.0000742400000000, -0.0003444800000000, -0.0003428400000000 ] - [ 0.0005880700000000, 0.0001869300000000, 0.0007865500000000 ] - [ 0.0000671700000000, -0.0003777000000000, 0.0002981600000000 ] - [ 0.0007180800000000, 0.0002363400000000, 0.0009173600000000 ] - [ 0.0003805100000000, 0.0002781800000000, 0.0004121400000000 ] - [ -0.0001160800000000, 0.0002657200000000, -0.0000629700000000 ] - [ -0.0001045600000000, 0.0003671000000000, 0.0001312700000000 ] - [ -0.0005414100000000, 0.0002219100000000, -0.0014591400000000 ] - [ -0.0002745900000000, 0.0001324100000000, -0.0005918100000000 ] - [ 0.0001755400000000, 0.0001374800000000, 0.0001731100000000 ] - [ -0.0003576600000000, 0.0008230500000000, 0.0002163000000000 ] - [ 0.0003010300000000, -0.0001832000000000, 0.0004525000000000 ] - [ 0.0018740600000000, -0.0016778800000000, -0.0022390500000000 ] - [ -0.0000055200000000, -0.0009107000000000, 0.0000311800000000 ] - [ -0.0003851400000000, -0.0006778100000000, 0.0005616800000000 ] - [ -0.0002854500000000, -0.0001661800000000, -0.0004221300000000 ] - [ -0.0001881900000000, -0.0000680700000000, 0.0000478500000000 ] - [ 0.0003791600000000, -0.0001624600000000, 0.0003214200000000 ] - [ 0.0000973500000000, -0.0006603200000000, 0.0002558000000000 ] - [ -0.0005819400000000, -0.0002579200000000, 0.0006022800000000 ] - [ -0.0003842100000000, 0.0002668300000000, -0.0003744000000000 ] - [ 0.0000007600000000, -0.0001018300000000, 0.0001349400000000 ] - [ -0.0000237800000000, 0.0001876400000000, 0.0000880500000000 ] - [ -0.0007259900000000, 0.0013314200000000, -0.0018417700000000 ] - [ -0.0000031700000000, 0.0008397600000000, -0.0000120600000000 ] - [ -0.0003791100000000, -0.0001890500000000, -0.0004028100000000 ] - [ -0.0007815700000000, 0.0007644200000000, -0.0023944500000000 ] - [ 0.0003930100000000, 0.0001979900000000, 0.0015176900000000 ] - [ 0.0002739100000000, 0.0001351300000000, 0.0005674700000000 ] - [ 0.0015425000000000, -0.0006950700000000, -0.0023364900000000 ] - [ 0.0000018800000000, -0.0000346200000000, -0.0000113400000000 ] - [ -0.0001071600000000, -0.0002836000000000, -0.0003419700000000 ] - [ -0.0000720500000000, -0.0004340700000000, -0.0015297800000000 ] - [ 0.0001149000000000, -0.0002423700000000, 0.0003080800000000 ] - [ -0.0004191400000000, -0.0008996400000000, 0.0009079200000000 ] - [ 0.0003683700000000, 0.0001340600000000, 0.0004203700000000 ] - [ 0.0002550600000000, 0.0007362900000000, 0.0009427800000000 ] - [ -0.0000772000000000, 0.0002561100000000, 0.0003311500000000 ] - [ -0.0000907300000000, 0.0003201400000000, -0.0001427200000000 ] - [ -0.0002818000000000, 0.0002703500000000, -0.0010249000000000 ] - [ -0.0001650600000000, -0.0000323800000000, -0.0010262100000000 ] - [ -0.0011776200000000, 0.0016003700000000, -0.0021931900000000 ] - [ 0.0000784100000000, 0.0003331400000000, 0.0001658200000000 ] - [ 0.0006655100000000, -0.0006165100000000, 0.0004503500000000 ] - [ 0.0001718300000000, 0.0000283500000000, 0.0004374200000000 ] - [ -0.0000045600000000, -0.0012770800000000, 0.0005027700000000 ] - [ -0.0000084400000000, -0.0007703900000000, 0.0000464600000000 ] - [ -0.0003851300000000, -0.0003163200000000, -0.0000963700000000 ] - [ -0.0002437400000000, -0.0000221600000000, -0.0002692700000000 ] - [ 0.0010830300000000, -0.0013876500000000, -0.0017786100000000 ] - [ 0.0003839300000000, -0.0003168200000000, 0.0003678700000000 ] - [ -0.0003673500000000, 0.0001276300000000, -0.0002726500000000 ] - [ -0.0004049100000000, 0.0003791100000000, -0.0002826900000000 ] - [ 0.0000007500000000, 0.0000211800000000, 0.0000120900000000 ] - [ 0.0004857500000000, 0.0002712300000000, 0.0009713400000000 ] - [ -0.0000452900000000, 0.0010460000000000, -0.0000388000000000 ] - [ -0.0002565000000000, 0.0005039800000000, -0.0001134000000000 ] - [ -0.0003489200000000, 0.0001064300000000, -0.0005553700000000 ] - [ -0.0003853900000000, -0.0003419200000000, -0.0004449200000000 ] - [ 0.0003809600000000, 0.0003153900000000, 0.0006408600000000 ] - [ 0.0001514400000000, -0.0000512900000000, 0.0006565700000000 ]- atom: 33 displacement: [ 0.0099999984203223, 0.0000000000000000, -0.0000056208141689 ] forces: - [ 0.0029496400000000, 0.0006070200000000, 0.0001721100000000 ] - [ 0.0001573700000000, -0.0004891000000000, -0.0002726600000000 ] - [ -0.0002376000000000, 0.0002004100000000, 0.0002836000000000 ] - [ 0.0026888200000000, 0.0015712300000000, -0.0004510000000000 ] - [ -0.0011751400000000, 0.0008729200000000, -0.0003129300000000 ] - [ 0.0002223700000000, -0.0003213900000000, -0.0002469500000000 ] - [ 0.0002192200000000, 0.0002827200000000, -0.0002570000000000 ] - [ -0.0007412900000000, -0.0008374100000000, -0.0017721300000000 ] - [ 0.0011019400000000, -0.0005189200000000, -0.0002268000000000 ] - [ -0.0001373300000000, -0.0004493700000000, 0.0002648400000000 ] - [ -0.0001582800000000, 0.0003617300000000, 0.0002567400000000 ] - [ 0.0003317600000000, 0.0001992000000000, 0.0015323500000000 ] - [ 0.0001787100000000, 0.0004201500000000, -0.0003200300000000 ] - [ 0.0002239400000000, 0.0005085900000000, -0.0001019500000000 ] - [ -0.0002331500000000, -0.0002798900000000, 0.0004536400000000 ] - [ -0.0002294800000000, -0.0002832500000000, 0.0002407800000000 ] - [ 0.0000489400000000, -0.0006623200000000, -0.0001682000000000 ] - [ -0.0007181500000000, 0.0005381200000000, -0.0012726700000000 ] - [ -0.0010311500000000, 0.0010206200000000, 0.0012581900000000 ] - [ -0.0003407600000000, 0.0000087600000000, 0.0002327300000000 ] - [ 0.0004056500000000, -0.0003856300000000, -0.0003917300000000 ] - [ 0.0004010600000000, -0.0003410300000000, -0.0001065500000000 ] - [ 0.0003858800000000, -0.0000087400000000, -0.0000132900000000 ] - [ 0.0003432500000000, 0.0003620600000000, -0.0002712800000000 ] - [ -0.0002785100000000, -0.0003874700000000, 0.0003216600000000 ] - [ -0.0003913900000000, 0.0005090500000000, 0.0009030400000000 ] - [ 0.0003485100000000, 0.0001379500000000, -0.0010412000000000 ] - [ -0.0001662600000000, 0.0003820000000000, 0.0003070200000000 ] - [ 0.0000232100000000, 0.0003333800000000, -0.0005373700000000 ] - [ 0.0001241600000000, 0.0004319700000000, -0.0002820300000000 ] - [ -0.0001769300000000, -0.0002331700000000, 0.0000066200000000 ] - [ -0.0002591500000000, -0.0002311900000000, 0.0002360700000000 ] - [ -0.1000459300000000, -0.0040614300000000, 0.0015632100000000 ] - [ -0.0003313400000000, -0.0004459000000000, 0.0002929600000000 ] - [ 0.0004470600000000, 0.0006259700000000, -0.0000655700000000 ] - [ 0.0001775300000000, 0.0004875100000000, -0.0001494000000000 ] - [ 0.0056368500000000, -0.0037953600000000, 0.0068673900000000 ] - [ 0.0003670600000000, -0.0004057700000000, -0.0002733200000000 ] - [ -0.0001942500000000, 0.0007464600000000, 0.0001046100000000 ] - [ -0.0000701300000000, 0.0005221300000000, 0.0002123200000000 ] - [ 0.0003824700000000, 0.0002356600000000, -0.0003023500000000 ] - [ 0.0006459200000000, 0.0004695100000000, -0.0004525400000000 ] - [ -0.0003209100000000, 0.0002900800000000, 0.0002120000000000 ] - [ -0.0006242200000000, 0.0004521100000000, 0.0002609000000000 ] - [ 0.0002757300000000, -0.0005490600000000, -0.0000158000000000 ] - [ 0.0018853800000000, -0.0010598500000000, -0.0014286200000000 ] - [ 0.0000766100000000, -0.0006432900000000, 0.0004092200000000 ] - [ 0.0055234000000000, -0.0059715100000000, -0.0034256700000000 ] - [ 0.0005102000000000, -0.0008035700000000, 0.0014984900000000 ] - [ 0.0005087200000000, -0.0006259400000000, -0.0008259900000000 ] - [ 0.0001603900000000, 0.0003875200000000, -0.0003217300000000 ] - [ -0.0003899300000000, 0.0008308800000000, -0.0001125400000000 ] - [ 0.0009992600000000, 0.0004713200000000, 0.0003321900000000 ] - [ 0.0009987000000000, -0.0007686900000000, -0.0006662600000000 ] - [ -0.0000663100000000, 0.0004590500000000, 0.0000421700000000 ] - [ -0.0000948500000000, 0.0005429600000000, 0.0003526300000000 ] - [ -0.0000978800000000, 0.0004835200000000, -0.0003883500000000 ] - [ 0.0004250200000000, 0.0002516200000000, -0.0001557200000000 ] - [ -0.0002192100000000, 0.0003063400000000, 0.0001718900000000 ] - [ -0.0001380000000000, 0.0004166200000000, 0.0004349300000000 ] - [ -0.0082330600000000, 0.0029643900000000, -0.0037085900000000 ] - [ -0.0000302900000000, -0.0006452900000000, -0.0001266200000000 ] - [ 0.0050093300000000, -0.0074513400000000, 0.0039601900000000 ] - [ 0.0000131100000000, -0.0006463500000000, 0.0000411600000000 ] - [ -0.0007702500000000, -0.0003325500000000, -0.0005916000000000 ] - [ -0.0001964200000000, -0.0000300100000000, 0.0001639100000000 ] - [ -0.0004275900000000, -0.0000586800000000, -0.0004339300000000 ] - [ -0.0016523100000000, 0.0008373700000000, 0.0002284200000000 ] - [ -0.0001403900000000, -0.0005040200000000, 0.0001727700000000 ] - [ -0.0002636600000000, -0.0002905500000000, 0.0005216800000000 ] - [ 0.0004019800000000, 0.0003353000000000, 0.0005099100000000 ] - [ 0.0006173900000000, 0.0000845900000000, 0.0002538700000000 ] - [ -0.0002245100000000, 0.0002395300000000, -0.0000923600000000 ] - [ -0.0001292200000000, 0.0003265400000000, -0.0002725000000000 ] - [ -0.0003336000000000, 0.0002198100000000, -0.0005831200000000 ] - [ 0.0192027800000000, -0.0160524200000000, 0.0183372300000000 ] - [ 0.0002135100000000, -0.0000050000000000, -0.0001339300000000 ] - [ 0.0000559600000000, 0.0004026700000000, 0.0001669100000000 ] - [ -0.0003962400000000, -0.0001886200000000, 0.0005776300000000 ] - [ 0.0002351900000000, -0.0000579400000000, 0.0004959600000000 ] - [ 0.0000229400000000, -0.0010201200000000, -0.0000796100000000 ] - [ -0.0000116600000000, -0.0008054300000000, -0.0000047200000000 ] - [ -0.0002786100000000, -0.0001324100000000, -0.0003818800000000 ] - [ -0.0002572000000000, -0.0000834300000000, -0.0004841200000000 ] - [ 0.0319055900000000, 0.0191998400000000, -0.0182927300000000 ] - [ 0.0004045200000000, -0.0002000100000000, 0.0003814200000000 ] - [ -0.0004002800000000, 0.0003316300000000, -0.0003492400000000 ] - [ -0.0006218800000000, 0.0002218900000000, -0.0005083500000000 ] - [ -0.0000284400000000, 0.0000097300000000, 0.0000570100000000 ] - [ -0.0000938600000000, 0.0001697700000000, -0.0002187500000000 ] - [ -0.0000042800000000, 0.0008862500000000, -0.0000720200000000 ] - [ -0.0021892500000000, 0.0016702100000000, 0.0016039000000000 ] - [ -0.0029124200000000, 0.0009694900000000, -0.0017710400000000 ] - [ -0.0003966300000000, -0.0002040800000000, -0.0003415600000000 ] - [ 0.0002477400000000, 0.0001655800000000, 0.0004789400000000 ] - [ -0.0016771600000000, -0.0004400800000000, -0.0002137200000000 ] - [ -0.0000007000000000, 0.0000055200000000, -0.0000151000000000 ] - [ 0.0207058300000000, 0.0212784300000000, 0.0168460400000000 ] - [ 0.0196187900000000, -0.0168645900000000, -0.0201598600000000 ] - [ -0.0001423100000000, -0.0002242300000000, -0.0001948800000000 ] - [ 0.0024511600000000, 0.0016535700000000, -0.0001912700000000 ] - [ 0.0001236100000000, -0.0002920000000000, 0.0002232700000000 ] - [ 0.0001034600000000, 0.0002746300000000, 0.0005384500000000 ] - [ 0.0003508100000000, 0.0002643900000000, 0.0003210700000000 ] - [ -0.0000445200000000, 0.0003398700000000, -0.0001234000000000 ] - [ 0.0000649400000000, 0.0003368800000000, -0.0003727000000000 ] - [ -0.0018230300000000, 0.0015627200000000, -0.0009952700000000 ] - [ -0.0005583800000000, 0.0003231100000000, -0.0003566300000000 ] - [ 0.0000602000000000, 0.0004350100000000, 0.0002631300000000 ] - [ 0.0002648900000000, -0.0001126100000000, 0.0006473000000000 ] - [ 0.0005019300000000, 0.0001139100000000, 0.0006971700000000 ] - [ 0.0005204800000000, 0.0000423700000000, 0.0003022700000000 ] - [ -0.0000161200000000, -0.0006512000000000, 0.0002118600000000 ] - [ 0.0000369300000000, -0.0009644700000000, -0.0000166600000000 ] - [ -0.0002544300000000, -0.0000812600000000, -0.0004768200000000 ] - [ -0.0004060400000000, -0.0002847200000000, -0.0007627000000000 ] - [ 0.0002195400000000, -0.0002004900000000, 0.0001918400000000 ] - [ -0.0006419100000000, -0.0005005200000000, 0.0007509400000000 ] - [ -0.0001696800000000, 0.0001405300000000, -0.0002073800000000 ] - [ -0.0003838900000000, 0.0003293300000000, -0.0004561100000000 ] - [ 0.0000784700000000, -0.0001195500000000, 0.0001194600000000 ] - [ 0.0000082000000000, 0.0001035500000000, 0.0000313800000000 ] - [ 0.0023022000000000, 0.0012550100000000, -0.0021428500000000 ] - [ 0.0000403800000000, 0.0007710200000000, 0.0000678800000000 ] - [ -0.0004021900000000, -0.0003982500000000, -0.0005638600000000 ] - [ -0.0002398200000000, 0.0009848100000000, 0.0009961900000000 ] - [ 0.0002251000000000, -0.0019379600000000, 0.0021629000000000 ] - [ 0.0004380600000000, 0.0003630500000000, 0.0007791000000000 ]- atom: 33 displacement: [ -0.0099999984203223, 0.0000000000000000, 0.0000056208141689 ] forces: - [ -0.0026643400000000, -0.0014721200000000, -0.0007231900000000 ] - [ 0.0001452400000000, -0.0003650700000000, -0.0002749700000000 ] - [ -0.0002365700000000, 0.0003241000000000, 0.0002229800000000 ] - [ -0.0031430200000000, -0.0010354200000000, 0.0009521500000000 ] - [ 0.0016479000000000, -0.0013970100000000, -0.0001856500000000 ] - [ 0.0002502500000000, -0.0002028100000000, -0.0002583500000000 ] - [ 0.0002535200000000, 0.0002416000000000, -0.0002488200000000 ] - [ 0.0012202700000000, 0.0013607400000000, 0.0012678400000000 ] - [ -0.0014036600000000, -0.0003373200000000, 0.0007759900000000 ] - [ -0.0001666200000000, -0.0004045800000000, 0.0002834900000000 ] - [ -0.0001461400000000, 0.0004925900000000, 0.0002924600000000 ] - [ -0.0006371700000000, 0.0006561300000000, -0.0009837600000000 ] - [ 0.0001236800000000, 0.0004339600000000, -0.0002277500000000 ] - [ 0.0000784500000000, 0.0003457200000000, -0.0004453800000000 ] - [ -0.0002407000000000, -0.0002441100000000, 0.0000532500000000 ] - [ -0.0002446700000000, -0.0002409100000000, 0.0002656300000000 ] - [ 0.0002539100000000, -0.0001921300000000, -0.0003800500000000 ] - [ 0.0010190400000000, -0.0013914000000000, 0.0007259300000000 ] - [ 0.0005586700000000, -0.0004961600000000, -0.0007505400000000 ] - [ -0.0001334600000000, 0.0005155600000000, 0.0002734100000000 ] - [ 0.0000666400000000, -0.0001386100000000, -0.0001134900000000 ] - [ 0.0000719100000000, -0.0001829400000000, -0.0003989400000000 ] - [ 0.0000877700000000, 0.0005319900000000, -0.0004914600000000 ] - [ 0.0001292100000000, 0.0001623600000000, -0.0002345700000000 ] - [ -0.0000254800000000, -0.0004673100000000, 0.0002272000000000 ] - [ 0.0000892800000000, -0.0013638000000000, -0.0003547300000000 ] - [ -0.0006514900000000, 0.0007155600000000, 0.0015901000000000 ] - [ -0.0001378100000000, 0.0004724400000000, 0.0002417800000000 ] - [ 0.0002787000000000, 0.0005205200000000, -0.0000095300000000 ] - [ 0.0001784400000000, 0.0004222700000000, -0.0002657800000000 ] - [ -0.0002972000000000, -0.0002909500000000, 0.0004998900000000 ] - [ -0.0002151500000000, -0.0002932200000000, 0.0002705900000000 ] - [ 0.0996093600000000, 0.0033979800000000, -0.0011853400000000 ] - [ -0.0003591900000000, -0.0002864700000000, 0.0002503600000000 ] - [ -0.0002379600000000, 0.0005482600000000, -0.0002946500000000 ] - [ 0.0000320700000000, 0.0006863700000000, -0.0002106200000000 ] - [ -0.0049314600000000, 0.0030827700000000, -0.0073733700000000 ] - [ 0.0003218300000000, -0.0003263900000000, -0.0002693500000000 ] - [ -0.0000168700000000, 0.0004278300000000, 0.0002539400000000 ] - [ -0.0001412900000000, 0.0006522300000000, 0.0001479200000000 ] - [ 0.0003069000000000, 0.0004971200000000, -0.0002392100000000 ] - [ 0.0000434000000000, 0.0002634800000000, -0.0000926000000000 ] - [ -0.0003701600000000, 0.0004422200000000, 0.0003299600000000 ] - [ -0.0000665700000000, 0.0002809700000000, 0.0002825600000000 ] - [ -0.0000661500000000, -0.0006245200000000, -0.0003452900000000 ] - [ -0.0016838400000000, -0.0001080400000000, 0.0010767100000000 ] - [ -0.0002885000000000, -0.0005300200000000, -0.0000490800000000 ] - [ -0.0057499900000000, 0.0048323000000000, 0.0037658800000000 ] - [ -0.0012000400000000, 0.0000714100000000, -0.0009549100000000 ] - [ -0.0011987100000000, -0.0001067500000000, 0.0013663800000000 ] - [ 0.0000497200000000, 0.0007869500000000, -0.0000368500000000 ] - [ 0.0005979900000000, 0.0003439300000000, -0.0002487200000000 ] - [ -0.0003105100000000, -0.0012023200000000, -0.0008760500000000 ] - [ -0.0003101000000000, 0.0000385400000000, 0.0001249800000000 ] - [ -0.0001451200000000, 0.0007156500000000, 0.0003178100000000 ] - [ -0.0001157400000000, 0.0006310400000000, 0.0000082900000000 ] - [ 0.0007888900000000, 0.0002479800000000, -0.0001534300000000 ] - [ 0.0002628300000000, 0.0004805100000000, -0.0003861000000000 ] - [ -0.0004718600000000, 0.0004265300000000, 0.0003698500000000 ] - [ -0.0005528300000000, 0.0003154600000000, 0.0001085600000000 ] - [ 0.0084468500000000, -0.0041344800000000, 0.0033444800000000 ] - [ 0.0002398900000000, -0.0005286700000000, -0.0002332100000000 ] - [ -0.0052048800000000, 0.0062416600000000, -0.0036190400000000 ] - [ -0.0002243800000000, -0.0005277200000000, 0.0003184900000000 ] - [ 0.0007675500000000, 0.0002520000000000, 0.0005890700000000 ] - [ 0.0001967500000000, -0.0000500300000000, -0.0001627300000000 ] - [ 0.0002330200000000, -0.0005492100000000, -0.0000143000000000 ] - [ 0.0014500800000000, -0.0014402400000000, -0.0006732600000000 ] - [ 0.0003344600000000, -0.0001027600000000, 0.0002765200000000 ] - [ 0.0004577500000000, -0.0003181700000000, -0.0000744600000000 ] - [ 0.0003621100000000, 0.0001528200000000, 0.0002531900000000 ] - [ 0.0001477600000000, 0.0004033200000000, 0.0005097900000000 ] - [ 0.0000285000000000, 0.0003671100000000, -0.0003555400000000 ] - [ -0.0000664500000000, 0.0002807100000000, -0.0001758100000000 ] - [ -0.0002230200000000, 0.0000639500000000, -0.0004354300000000 ] - [ -0.0199912700000000, 0.0168367000000000, -0.0198671900000000 ] - [ -0.0000200600000000, 0.0006136200000000, 0.0005857800000000 ] - [ 0.0001383600000000, 0.0002042100000000, 0.0002819500000000 ] - [ 0.0009514500000000, -0.0000950900000000, 0.0004444900000000 ] - [ 0.0003200500000000, -0.0002258900000000, 0.0005234300000000 ] - [ -0.0000238600000000, -0.0007052800000000, 0.0000800200000000 ] - [ 0.0000108700000000, -0.0009194700000000, 0.0000048500000000 ] - [ -0.0002778200000000, -0.0001510900000000, -0.0006363400000000 ] - [ -0.0002994700000000, -0.0002002400000000, -0.0005343200000000 ] - [ -0.0315505800000000, -0.0203337100000000, 0.0196933500000000 ] - [ 0.0003599300000000, -0.0002878800000000, 0.0003817000000000 ] - [ -0.0003655200000000, 0.0001563900000000, -0.0004131700000000 ] - [ -0.0001451300000000, 0.0002658800000000, -0.0002537100000000 ] - [ 0.0000275500000000, 0.0000714500000000, -0.0000557800000000 ] - [ 0.0000930700000000, -0.0000881200000000, 0.0002191400000000 ] - [ 0.0000035400000000, 0.0008388900000000, 0.0000728000000000 ] - [ 0.0021961100000000, 0.0000436500000000, -0.0016101900000000 ] - [ 0.0021413300000000, -0.0014523600000000, 0.0010015900000000 ] - [ -0.0003693400000000, -0.0002838700000000, -0.0004206200000000 ] - [ 0.0003074200000000, 0.0001176500000000, 0.0005407500000000 ] - [ 0.0022413900000000, 0.0007234300000000, 0.0012377100000000 ] - [ -0.0000001400000000, -0.0000862800000000, 0.0000150900000000 ] - [ -0.0204798300000000, -0.0208133700000000, -0.0163379200000000 ] - [ -0.0195896300000000, 0.0157637000000000, 0.0191893700000000 ] - [ -0.0000536400000000, -0.0003823800000000, -0.0002531300000000 ] - [ -0.0022584700000000, -0.0022601100000000, 0.0006388900000000 ] - [ 0.0000704200000000, -0.0003150200000000, 0.0002258700000000 ] - [ 0.0006616500000000, 0.0002136300000000, 0.0002249800000000 ] - [ 0.0004135800000000, 0.0002236300000000, 0.0004420800000000 ] - [ -0.0001510400000000, 0.0002671900000000, -0.0003250900000000 ] - [ -0.0002608600000000, 0.0002701300000000, -0.0000756300000000 ] - [ 0.0012721700000000, -0.0012822400000000, -0.0000201500000000 ] - [ 0.0000004100000000, -0.0000382400000000, -0.0006618100000000 ] - [ 0.0001337000000000, 0.0001721200000000, 0.0001858100000000 ] - [ -0.0000702800000000, 0.0007177400000000, -0.0001950200000000 ] - [ 0.0000526200000000, -0.0003973900000000, 0.0003225500000000 ] - [ 0.0000354700000000, -0.0003264900000000, 0.0007174300000000 ] - [ 0.0000154400000000, -0.0010741800000000, -0.0002121200000000 ] - [ -0.0000378400000000, -0.0007611200000000, 0.0000170200000000 ] - [ -0.0003018400000000, -0.0002020600000000, -0.0005419100000000 ] - [ -0.0001506600000000, 0.0000009900000000, -0.0002553400000000 ] - [ 0.0005436100000000, -0.0002880700000000, 0.0005719400000000 ] - [ 0.0014088300000000, 0.0000100900000000, 0.0000104800000000 ] - [ -0.0005969100000000, 0.0003477900000000, -0.0005548100000000 ] - [ -0.0003816700000000, 0.0001586100000000, -0.0003060600000000 ] - [ -0.0000790800000000, 0.0002009400000000, -0.0001183900000000 ] - [ -0.0000090800000000, -0.0000228400000000, -0.0000305300000000 ] - [ -0.0023048800000000, 0.0004717500000000, 0.0021431200000000 ] - [ -0.0000412500000000, 0.0009536800000000, -0.0000672300000000 ] - [ -0.0003632100000000, -0.0000892400000000, -0.0001983000000000 ] - [ -0.0005244000000000, -0.0014757800000000, -0.0017589200000000 ] - [ 0.0003302300000000, 0.0022187500000000, -0.0011400400000000 ] - [ 0.0001170500000000, -0.0000798100000000, 0.0002404000000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008471700000000, -0.0018339600000000, 0.0006546100000000 ] - [ 0.0001799600000000, 0.0000186000000000, -0.0003143700000000 ] - [ -0.0001650400000000, 0.0006646200000000, 0.0002912700000000 ] - [ 0.0001988700000000, -0.0010570400000000, -0.0007753800000000 ] - [ 0.0012815100000000, -0.0019730800000000, -0.0002070200000000 ] - [ 0.0002661800000000, 0.0000148500000000, -0.0002517700000000 ] - [ 0.0001807700000000, 0.0006396400000000, -0.0003011400000000 ] - [ -0.0007810400000000, -0.0011261100000000, 0.0013038800000000 ] - [ 0.0008638500000000, -0.0012125800000000, -0.0004561800000000 ] - [ -0.0001881500000000, -0.0000110000000000, 0.0003235300000000 ] - [ -0.0001444700000000, 0.0006894800000000, 0.0004068000000000 ] - [ -0.0004487900000000, 0.0006422800000000, -0.0010878900000000 ] - [ 0.0001715300000000, 0.0006393300000000, -0.0003541800000000 ] - [ 0.0002033400000000, 0.0002814000000000, 0.0000139500000000 ] - [ -0.0003024900000000, -0.0006987800000000, 0.0004542900000000 ] - [ -0.0002661300000000, -0.0000112900000000, 0.0002501500000000 ] - [ 0.0001377300000000, 0.0002262000000000, -0.0000621300000000 ] - [ 0.0011586700000000, 0.0017616600000000, -0.0009391700000000 ] - [ 0.0009291100000000, 0.0025909800000000, 0.0010861100000000 ] - [ -0.0001777700000000, 0.0008218300000000, 0.0000861700000000 ] - [ 0.0001405700000000, -0.0000958200000000, 0.0000393800000000 ] - [ 0.0001306700000000, -0.0000881500000000, -0.0005446100000000 ] - [ 0.0001127500000000, 0.0001979400000000, -0.0006373700000000 ] - [ 0.0001902000000000, 0.0005818900000000, -0.0000855300000000 ] - [ -0.0002276900000000, 0.0000580000000000, -0.0000171800000000 ] - [ -0.0001866200000000, 0.0003595500000000, 0.0010729900000000 ] - [ -0.0004886000000000, 0.0006555100000000, 0.0016697400000000 ] - [ -0.0001497700000000, 0.0006855100000000, 0.0001519600000000 ] - [ 0.0000863800000000, 0.0001834400000000, -0.0005081400000000 ] - [ 0.0001682700000000, 0.0006506400000000, -0.0001702700000000 ] - [ -0.0001794300000000, -0.0001900300000000, 0.0000248300000000 ] - [ -0.0002155700000000, -0.0002069600000000, 0.0004231000000000 ] - [ -0.0040868600000000, -0.1010430200000000, -0.0008382600000000 ] - [ -0.0004238700000000, 0.0004982700000000, 0.0001767400000000 ] - [ 0.0002489300000000, -0.0004158200000000, -0.0001427600000000 ] - [ -0.0000104300000000, 0.0011501800000000, -0.0001776800000000 ] - [ 0.0037832300000000, -0.0096750100000000, 0.0030828700000000 ] - [ 0.0003837700000000, 0.0004644500000000, -0.0001814300000000 ] - [ -0.0000941100000000, -0.0001910500000000, 0.0002132300000000 ] - [ -0.0000499500000000, 0.0011248900000000, 0.0001261200000000 ] - [ 0.0002137100000000, 0.0009237100000000, -0.0002716100000000 ] - [ 0.0004474800000000, -0.0006133200000000, -0.0002856100000000 ] - [ -0.0002683900000000, 0.0009317800000000, 0.0003260600000000 ] - [ -0.0004297500000000, -0.0004438800000000, 0.0002269300000000 ] - [ 0.0000682500000000, 0.0002450900000000, -0.0004825800000000 ] - [ 0.0005776100000000, -0.0001052600000000, -0.0001038900000000 ] - [ -0.0001634600000000, 0.0003652600000000, 0.0002886300000000 ] - [ -0.0055387700000000, 0.0042916900000000, 0.0034616300000000 ] - [ -0.0006042300000000, 0.0004885100000000, -0.0000187500000000 ] - [ -0.0007820800000000, 0.0004858400000000, 0.0004501400000000 ] - [ -0.0000578100000000, 0.0011014800000000, 0.0000246600000000 ] - [ 0.0002027000000000, 0.0004804400000000, -0.0005321600000000 ] - [ 0.0007478200000000, 0.0006181600000000, -0.0003020000000000 ] - [ -0.0004950100000000, 0.0006187400000000, 0.0008427500000000 ] - [ -0.0002344700000000, 0.0009314500000000, 0.0001954700000000 ] - [ -0.0001183500000000, 0.0004782000000000, 0.0002097900000000 ] - [ 0.0004626900000000, 0.0002329500000000, 0.0001055400000000 ] - [ 0.0002291800000000, 0.0008822800000000, -0.0004605200000000 ] - [ -0.0002845000000000, 0.0002737300000000, 0.0002926700000000 ] - [ -0.0003953400000000, 0.0007805700000000, 0.0002637500000000 ] - [ -0.0034627000000000, 0.0037980200000000, -0.0072803200000000 ] - [ 0.0001641900000000, 0.0003399900000000, -0.0002070500000000 ] - [ -0.0069128100000000, 0.0037080400000000, -0.0035320500000000 ] - [ -0.0001664900000000, 0.0003347100000000, 0.0002708000000000 ] - [ -0.0003896700000000, -0.0004577000000000, -0.0000349100000000 ] - [ 0.0001770100000000, -0.0008219200000000, -0.0001514300000000 ] - [ 0.0001505100000000, -0.0010629600000000, -0.0003390100000000 ] - [ 0.0010401500000000, -0.0014317200000000, -0.0003544100000000 ] - [ -0.0001526500000000, -0.0008107900000000, 0.0004232800000000 ] - [ 0.0001567200000000, -0.0004031800000000, -0.0002178000000000 ] - [ 0.0003796400000000, -0.0001496800000000, 0.0002220400000000 ] - [ 0.0002728600000000, 0.0006756600000000, 0.0006215100000000 ] - [ -0.0000875700000000, 0.0005930500000000, 0.0000302200000000 ] - [ -0.0002073800000000, -0.0000588400000000, -0.0002596200000000 ] - [ 0.0000198900000000, -0.0005640900000000, -0.0005453200000000 ] - [ -0.0172202700000000, 0.0206196300000000, -0.0198579600000000 ] - [ -0.0003315900000000, 0.0008384800000000, -0.0003557100000000 ] - [ 0.0002485400000000, -0.0001146600000000, 0.0003429600000000 ] - [ 0.0005246800000000, 0.0008085200000000, 0.0005261600000000 ] - [ 0.0004723400000000, -0.0006159100000000, 0.0005054500000000 ] - [ -0.0000507100000000, -0.0001894700000000, 0.0000107300000000 ] - [ 0.0000011900000000, -0.0012525300000000, 0.0000086800000000 ] - [ -0.0000372600000000, 0.0005880100000000, -0.0004492900000000 ] - [ -0.0004629800000000, -0.0006114900000000, -0.0005168400000000 ] - [ 0.0212974000000000, 0.0209543200000000, -0.0161181000000000 ] - [ 0.0003813300000000, -0.0008665300000000, 0.0005660000000000 ] - [ -0.0003495200000000, -0.0000797500000000, -0.0003270600000000 ] - [ -0.0002665300000000, 0.0005463300000000, -0.0003116100000000 ] - [ -0.0000536100000000, 0.0000276000000000, -0.0000848900000000 ] - [ 0.0000595000000000, -0.0003086700000000, 0.0001658300000000 ] - [ 0.0000002500000000, 0.0002290300000000, 0.0000389400000000 ] - [ 0.0010796600000000, 0.0016187200000000, -0.0012324100000000 ] - [ -0.0000837700000000, 0.0027148200000000, 0.0019106400000000 ] - [ -0.0003845600000000, -0.0008655000000000, -0.0006012800000000 ] - [ 0.0000218800000000, -0.0005121300000000, 0.0005855200000000 ] - [ -0.0013307600000000, 0.0008947200000000, -0.0014724000000000 ] - [ 0.0000034900000000, -0.0006571900000000, 0.0000057400000000 ] - [ 0.0200430800000000, 0.0324553500000000, 0.0193400000000000 ] - [ -0.0163021900000000, 0.0196267000000000, 0.0189980500000000 ] - [ 0.0001426400000000, -0.0009319300000000, -0.0001856100000000 ] - [ 0.0022926100000000, 0.0026687200000000, 0.0007072000000000 ] - [ -0.0001244500000000, -0.0008873800000000, 0.0001617900000000 ] - [ 0.0004560200000000, 0.0005616200000000, 0.0002829700000000 ] - [ 0.0004031200000000, -0.0001049200000000, 0.0003089100000000 ] - [ -0.0002069700000000, -0.0000819800000000, -0.0001380800000000 ] - [ 0.0000907400000000, 0.0006643000000000, -0.0004546400000000 ] - [ 0.0009777800000000, -0.0008778100000000, -0.0002621300000000 ] - [ 0.0000653000000000, -0.0006635500000000, -0.0004225400000000 ] - [ 0.0002596200000000, -0.0001105600000000, 0.0000874600000000 ] - [ -0.0002775100000000, 0.0008038700000000, 0.0007710000000000 ] - [ 0.0003069100000000, -0.0005114800000000, -0.0000572300000000 ] - [ 0.0002855200000000, -0.0004918600000000, 0.0010239500000000 ] - [ 0.0001042900000000, -0.0011729000000000, -0.0002042400000000 ] - [ -0.0000201700000000, -0.0008764700000000, 0.0000847300000000 ] - [ -0.0002610000000000, -0.0001894300000000, -0.0003616100000000 ] - [ -0.0003240200000000, -0.0002888900000000, -0.0007469600000000 ] - [ 0.0004706700000000, -0.0009762300000000, 0.0007758200000000 ] - [ 0.0000143100000000, -0.0004756600000000, 0.0004139000000000 ] - [ -0.0004885800000000, 0.0006830300000000, -0.0006551500000000 ] - [ -0.0003873900000000, -0.0001359300000000, -0.0002184000000000 ] - [ -0.0000126900000000, 0.0006999000000000, -0.0000548800000000 ] - [ 0.0000065600000000, -0.0003593400000000, -0.0000032000000000 ] - [ 0.0012857300000000, -0.0009631600000000, 0.0013971500000000 ] - [ -0.0000313300000000, 0.0001482900000000, -0.0000659600000000 ] - [ -0.0005248500000000, -0.0009392400000000, -0.0004360100000000 ] - [ 0.0005983700000000, -0.0017542500000000, -0.0018724500000000 ] - [ -0.0000272400000000, -0.0010268400000000, 0.0016940100000000 ] - [ 0.0000307400000000, -0.0006857700000000, 0.0000769600000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005446600000000, 0.0009802000000000, -0.0012014500000000 ] - [ 0.0001231800000000, -0.0008740900000000, -0.0002332700000000 ] - [ -0.0003087300000000, -0.0001413900000000, 0.0002148000000000 ] - [ -0.0006733500000000, 0.0015782200000000, 0.0012820400000000 ] - [ -0.0008081900000000, 0.0014478200000000, -0.0002918100000000 ] - [ 0.0002069600000000, -0.0005403500000000, -0.0002545400000000 ] - [ 0.0002924900000000, -0.0001164300000000, -0.0002053600000000 ] - [ 0.0012554000000000, 0.0016426000000000, -0.0018097400000000 ] - [ -0.0011657100000000, 0.0003558300000000, 0.0010037900000000 ] - [ -0.0001155000000000, -0.0008442200000000, 0.0002235800000000 ] - [ -0.0001596000000000, 0.0001637000000000, 0.0001406600000000 ] - [ 0.0001442600000000, 0.0002122100000000, 0.0016351600000000 ] - [ 0.0001313800000000, 0.0002137900000000, -0.0001934700000000 ] - [ 0.0000994200000000, 0.0005715900000000, -0.0005611800000000 ] - [ -0.0001710100000000, 0.0001736000000000, 0.0000520400000000 ] - [ -0.0002075700000000, -0.0005141000000000, 0.0002559000000000 ] - [ 0.0001662800000000, -0.0010826900000000, -0.0004866500000000 ] - [ -0.0008452400000000, -0.0025985800000000, 0.0003884500000000 ] - [ -0.0014137000000000, -0.0020882400000000, -0.0005844600000000 ] - [ -0.0002965300000000, -0.0002981600000000, 0.0004188900000000 ] - [ 0.0003321500000000, -0.0004293200000000, -0.0005455900000000 ] - [ 0.0003428400000000, -0.0004374300000000, 0.0000382600000000 ] - [ 0.0003620600000000, 0.0003252000000000, 0.0001318000000000 ] - [ 0.0002827100000000, -0.0000592300000000, -0.0004212100000000 ] - [ -0.0000761800000000, -0.0009142500000000, 0.0005655400000000 ] - [ -0.0001145100000000, -0.0012160500000000, -0.0005263300000000 ] - [ 0.0001855700000000, 0.0001966500000000, -0.0011221400000000 ] - [ -0.0001538900000000, 0.0001676700000000, 0.0003951600000000 ] - [ 0.0002158800000000, 0.0006693500000000, -0.0000390600000000 ] - [ 0.0001348800000000, 0.0002022800000000, -0.0003771000000000 ] - [ -0.0002941900000000, -0.0003350900000000, 0.0004809000000000 ] - [ -0.0002583200000000, -0.0003189600000000, 0.0000834500000000 ] - [ 0.0033749000000000, 0.1002917700000000, 0.0013002800000000 ] - [ -0.0002651700000000, -0.0012337100000000, 0.0003699700000000 ] - [ -0.0000390600000000, 0.0015890400000000, -0.0002225400000000 ] - [ 0.0002210900000000, 0.0000215200000000, -0.0001869700000000 ] - [ -0.0030986100000000, 0.0089356900000000, -0.0036328800000000 ] - [ 0.0003047100000000, -0.0011988300000000, -0.0003658900000000 ] - [ -0.0001176600000000, 0.0013632300000000, 0.0001493900000000 ] - [ -0.0001618400000000, 0.0000472100000000, 0.0002372700000000 ] - [ 0.0004751500000000, -0.0001912600000000, -0.0002754200000000 ] - [ 0.0002416700000000, 0.0013458600000000, -0.0002633900000000 ] - [ -0.0004210000000000, -0.0001995600000000, 0.0002198100000000 ] - [ -0.0002591100000000, 0.0011766900000000, 0.0003203000000000 ] - [ 0.0001427700000000, -0.0014186700000000, 0.0001175800000000 ] - [ -0.0003710000000000, -0.0010690100000000, -0.0002598200000000 ] - [ -0.0000487400000000, -0.0015393100000000, 0.0000750100000000 ] - [ 0.0052930600000000, -0.0054498200000000, -0.0031183300000000 ] - [ -0.0000853700000000, -0.0012209600000000, 0.0005645900000000 ] - [ 0.0000922100000000, -0.0012237400000000, 0.0000933500000000 ] - [ 0.0002697800000000, 0.0000705700000000, -0.0003889400000000 ] - [ 0.0000077100000000, 0.0006911300000000, 0.0001658600000000 ] - [ -0.0000593100000000, -0.0013491900000000, -0.0002444500000000 ] - [ 0.0011775400000000, -0.0013487300000000, -0.0013824500000000 ] - [ 0.0000225700000000, 0.0002411300000000, 0.0001679200000000 ] - [ -0.0000929500000000, 0.0006929400000000, 0.0001550200000000 ] - [ 0.0002268300000000, 0.0004994000000000, -0.0006531300000000 ] - [ 0.0004580500000000, -0.0001507400000000, -0.0000863800000000 ] - [ -0.0004050100000000, 0.0004608900000000, 0.0002532300000000 ] - [ -0.0002942100000000, -0.0000493100000000, 0.0002831500000000 ] - [ 0.0036531100000000, -0.0049904500000000, 0.0069551200000000 ] - [ 0.0000471000000000, -0.0015134700000000, -0.0001579200000000 ] - [ 0.0067374600000000, -0.0048984600000000, 0.0038750700000000 ] - [ -0.0000449100000000, -0.0015087700000000, 0.0000920100000000 ] - [ 0.0003890200000000, 0.0003735100000000, 0.0000317600000000 ] - [ -0.0001738000000000, 0.0007393800000000, 0.0001524000000000 ] - [ -0.0003435600000000, 0.0004543900000000, -0.0001101700000000 ] - [ -0.0012403600000000, 0.0008302600000000, -0.0000914500000000 ] - [ 0.0003470000000000, 0.0002023300000000, 0.0000253000000000 ] - [ 0.0000398400000000, -0.0002040900000000, 0.0006650000000000 ] - [ 0.0003855600000000, 0.0006363700000000, 0.0005404900000000 ] - [ 0.0004930400000000, -0.0001888300000000, 0.0001412900000000 ] - [ -0.0001079000000000, 0.0000122500000000, -0.0004792600000000 ] - [ 0.0000124200000000, 0.0006650000000000, -0.0001896800000000 ] - [ -0.0005759000000000, 0.0008467300000000, -0.0004723000000000 ] - [ 0.0161595400000000, -0.0201017300000000, 0.0183225000000000 ] - [ 0.0005275600000000, -0.0002334700000000, 0.0008075000000000 ] - [ -0.0000536900000000, 0.0007204000000000, 0.0001059100000000 ] - [ 0.0000310300000000, -0.0010936000000000, 0.0004919000000000 ] - [ 0.0000832600000000, 0.0003308900000000, 0.0005120400000000 ] - [ 0.0000506200000000, -0.0015378000000000, -0.0000112700000000 ] - [ -0.0000014800000000, -0.0004740000000000, -0.0000091700000000 ] - [ -0.0005187800000000, -0.0008728300000000, -0.0005684200000000 ] - [ -0.0000931200000000, 0.0003265100000000, -0.0005010700000000 ] - [ -0.0210822200000000, -0.0216702100000000, 0.0173906500000000 ] - [ 0.0003840400000000, 0.0003775100000000, 0.0001964700000000 ] - [ -0.0004165300000000, 0.0005662900000000, -0.0004357600000000 ] - [ -0.0005008000000000, -0.0000594000000000, -0.0004513700000000 ] - [ 0.0000531700000000, 0.0000528200000000, 0.0000853900000000 ] - [ -0.0000596400000000, 0.0003899800000000, -0.0001659500000000 ] - [ -0.0000004100000000, 0.0014952700000000, -0.0000390200000000 ] - [ -0.0010773100000000, 0.0001022600000000, 0.0012323200000000 ] - [ -0.0006831800000000, -0.0032015300000000, -0.0026744300000000 ] - [ -0.0003814000000000, 0.0003764000000000, -0.0001616100000000 ] - [ 0.0005334300000000, 0.0007939800000000, 0.0004319600000000 ] - [ 0.0018902000000000, -0.0006115900000000, 0.0024934100000000 ] - [ -0.0000038200000000, 0.0005748700000000, -0.0000064300000000 ] - [ -0.0194011900000000, -0.0321332000000000, -0.0187037500000000 ] - [ 0.0165972200000000, -0.0204506900000000, -0.0199634900000000 ] - [ -0.0003382400000000, 0.0003242500000000, -0.0002632100000000 ] - [ -0.0020984200000000, -0.0032751400000000, -0.0002593700000000 ] - [ 0.0003187800000000, 0.0002791000000000, 0.0002868600000000 ] - [ 0.0003105600000000, -0.0000752200000000, 0.0004794400000000 ] - [ 0.0003622100000000, 0.0005918700000000, 0.0004536000000000 ] - [ 0.0000118600000000, 0.0006874700000000, -0.0003116500000000 ] - [ -0.0002862200000000, -0.0000584300000000, 0.0000056700000000 ] - [ -0.0015291800000000, 0.0011546500000000, -0.0007525100000000 ] - [ -0.0006235900000000, 0.0009473000000000, -0.0005950700000000 ] - [ -0.0000652700000000, 0.0007162200000000, 0.0003615500000000 ] - [ 0.0004706500000000, -0.0001978500000000, -0.0003195500000000 ] - [ 0.0002476300000000, 0.0002267100000000, 0.0010761600000000 ] - [ 0.0002711400000000, 0.0002068200000000, -0.0000052100000000 ] - [ -0.0001046200000000, -0.0005543500000000, 0.0002036000000000 ] - [ 0.0000197100000000, -0.0008501700000000, -0.0000852100000000 ] - [ -0.0002949000000000, -0.0000954600000000, -0.0006563800000000 ] - [ -0.0002318800000000, 0.0000045400000000, -0.0002701100000000 ] - [ 0.0002928400000000, 0.0004867100000000, -0.0000130200000000 ] - [ 0.0007526500000000, -0.0000114100000000, 0.0003464600000000 ] - [ -0.0002783000000000, -0.0001962300000000, -0.0001076900000000 ] - [ -0.0003785600000000, 0.0006226800000000, -0.0005443200000000 ] - [ 0.0000123000000000, -0.0006189400000000, 0.0000551000000000 ] - [ -0.0000069700000000, 0.0004394800000000, 0.0000033300000000 ] - [ -0.0012904900000000, 0.0026942700000000, -0.0014032600000000 ] - [ 0.0000306200000000, 0.0015749900000000, 0.0000653500000000 ] - [ -0.0002401000000000, 0.0004511100000000, -0.0003280900000000 ] - [ -0.0013548300000000, 0.0012570300000000, 0.0011042800000000 ] - [ 0.0005839600000000, 0.0013017000000000, -0.0006705500000000 ] - [ 0.0005244600000000, 0.0009666700000000, 0.0009386400000000 ]- atom: 33 displacement: [ -0.0017155401279773, 0.0000000000000000, 0.0098517471582100 ] forces: - [ -0.0002596500000000, 0.0002170800000000, -0.0019288900000000 ] - [ 0.0001449900000000, -0.0004773500000000, -0.0003459300000000 ] - [ -0.0002414900000000, 0.0002530600000000, 0.0001679700000000 ] - [ -0.0008468800000000, -0.0006309100000000, -0.0011330900000000 ] - [ 0.0004899300000000, -0.0004564700000000, 0.0030238200000000 ] - [ 0.0002369800000000, -0.0002768100000000, -0.0002646300000000 ] - [ 0.0002633000000000, 0.0001623300000000, -0.0002231900000000 ] - [ -0.0014871000000000, 0.0024110200000000, 0.0032665500000000 ] - [ -0.0012644900000000, -0.0003327100000000, 0.0011297700000000 ] - [ -0.0001443700000000, -0.0004415100000000, 0.0003024200000000 ] - [ -0.0001447500000000, 0.0004844700000000, 0.0002713400000000 ] - [ 0.0001960900000000, -0.0000143700000000, 0.0013995300000000 ] - [ 0.0001321300000000, 0.0003844200000000, -0.0001511500000000 ] - [ 0.0001905700000000, 0.0005121400000000, 0.0001045900000000 ] - [ -0.0001423100000000, -0.0001443500000000, 0.0009560400000000 ] - [ -0.0002362600000000, -0.0002849100000000, 0.0003057000000000 ] - [ 0.0002577600000000, -0.0002741900000000, -0.0005366700000000 ] - [ -0.0005606800000000, -0.0007878100000000, -0.0015148300000000 ] - [ 0.0006701800000000, 0.0004742900000000, -0.0013608900000000 ] - [ -0.0003145500000000, 0.0000601400000000, 0.0001156200000000 ] - [ 0.0001569600000000, -0.0000586800000000, -0.0000763300000000 ] - [ 0.0002701200000000, -0.0004368500000000, -0.0000799300000000 ] - [ 0.0002999300000000, 0.0000343600000000, -0.0002956500000000 ] - [ 0.0002506600000000, 0.0004048700000000, -0.0002097400000000 ] - [ -0.0000586400000000, -0.0006612300000000, 0.0003147000000000 ] - [ -0.0002466200000000, 0.0005318600000000, 0.0009083000000000 ] - [ -0.0006850400000000, 0.0010051700000000, 0.0018271700000000 ] - [ -0.0001564400000000, 0.0003535700000000, 0.0002842000000000 ] - [ 0.0000795300000000, 0.0003675700000000, 0.0005445500000000 ] - [ 0.0001407200000000, 0.0004189800000000, -0.0002126600000000 ] - [ -0.0003217800000000, -0.0003390700000000, 0.0006269100000000 ] - [ -0.0002310000000000, -0.0002163200000000, 0.0004090400000000 ] - [ 0.0181020000000000, -0.0002486100000000, -0.1000238500000000 ] - [ -0.0003284600000000, -0.0004489600000000, 0.0001349100000000 ] - [ 0.0002130700000000, 0.0006916000000000, 0.0004011300000000 ] - [ 0.0001451600000000, 0.0005031300000000, -0.0001274000000000 ] - [ 0.0064679600000000, -0.0030783800000000, 0.0030973900000000 ] - [ 0.0003411400000000, -0.0004517600000000, -0.0003228200000000 ] - [ -0.0002173900000000, 0.0005224400000000, 0.0010307600000000 ] - [ -0.0000718600000000, 0.0005406300000000, 0.0002837900000000 ] - [ 0.0003094100000000, 0.0003909300000000, -0.0002073400000000 ] - [ 0.0001194500000000, 0.0003377800000000, 0.0003821800000000 ] - [ -0.0004094900000000, 0.0003271100000000, 0.0003910500000000 ] - [ -0.0003090600000000, 0.0003981000000000, 0.0011928800000000 ] - [ -0.0000861900000000, -0.0008848100000000, -0.0003334600000000 ] - [ 0.0010305600000000, -0.0004217700000000, -0.0005210000000000 ] - [ -0.0003602200000000, -0.0006814600000000, -0.0002845500000000 ] - [ 0.0024615900000000, -0.0028471700000000, -0.0070799500000000 ] - [ -0.0015742300000000, -0.0001165700000000, -0.0019787900000000 ] - [ 0.0007132600000000, -0.0006108600000000, -0.0015825200000000 ] - [ -0.0000252700000000, 0.0007524600000000, 0.0000416400000000 ] - [ 0.0002764800000000, 0.0002013700000000, 0.0002705600000000 ] - [ -0.0001552800000000, -0.0016055600000000, -0.0007130700000000 ] - [ 0.0008297700000000, -0.0002693500000000, -0.0005395400000000 ] - [ -0.0002185900000000, 0.0005780100000000, 0.0004588200000000 ] - [ 0.0000998400000000, 0.0007353800000000, 0.0007107700000000 ] - [ 0.0003080000000000, 0.0007191700000000, 0.0002000700000000 ] - [ 0.0004459800000000, 0.0002016000000000, -0.0000967400000000 ] - [ -0.0004662400000000, 0.0003582600000000, 0.0008003800000000 ] - [ -0.0002215100000000, 0.0003668300000000, 0.0004903100000000 ] - [ 0.0049641700000000, -0.0082004600000000, 0.0049589700000000 ] - [ 0.0000711600000000, -0.0006016700000000, -0.0001878200000000 ] - [ -0.0046665400000000, 0.0042477800000000, -0.0091194900000000 ] - [ 0.0000129400000000, -0.0006635100000000, -0.0001094900000000 ] - [ 0.0009739200000000, 0.0009619900000000, 0.0010174400000000 ] - [ -0.0001391500000000, -0.0001931300000000, 0.0003324600000000 ] - [ 0.0003286800000000, -0.0005811400000000, 0.0002552900000000 ] - [ -0.0019779000000000, 0.0015120400000000, 0.0009464100000000 ] - [ 0.0003907400000000, 0.0001343600000000, 0.0001914300000000 ] - [ -0.0000968700000000, -0.0007088500000000, 0.0002776600000000 ] - [ 0.0003842200000000, 0.0002009500000000, 0.0002312300000000 ] - [ 0.0004557200000000, 0.0003442800000000, -0.0002258700000000 ] - [ -0.0000664500000000, 0.0003795500000000, -0.0008421400000000 ] - [ -0.0001178900000000, 0.0003087800000000, -0.0003377400000000 ] - [ -0.0002533300000000, 0.0001767600000000, -0.0003456900000000 ] - [ 0.0131257700000000, -0.0139486700000000, 0.0249259800000000 ] - [ -0.0001862100000000, -0.0000773200000000, -0.0001796200000000 ] - [ 0.0000580400000000, 0.0004201800000000, 0.0001895100000000 ] - [ 0.0004073000000000, -0.0001681900000000, 0.0001573200000000 ] - [ 0.0002692000000000, -0.0001187000000000, 0.0005067100000000 ] - [ -0.0000765700000000, -0.0009574100000000, -0.0006931500000000 ] - [ 0.0000072900000000, -0.0008274100000000, -0.0000548100000000 ] - [ -0.0001283900000000, -0.0001031200000000, -0.0013929300000000 ] - [ -0.0002655600000000, -0.0000990700000000, -0.0005969700000000 ] - [ -0.0260185600000000, -0.0207996900000000, 0.0233513600000000 ] - [ 0.0003864000000000, -0.0002249100000000, 0.0004366700000000 ] - [ -0.0003719300000000, 0.0002351600000000, -0.0004959300000000 ] - [ -0.0004093000000000, 0.0003389100000000, -0.0009112800000000 ] - [ -0.0000425100000000, -0.0000565700000000, -0.0003638900000000 ] - [ -0.0000696400000000, 0.0001488700000000, -0.0002164100000000 ] - [ -0.0000111800000000, 0.0009730800000000, 0.0001326500000000 ] - [ -0.0006034000000000, 0.0003867900000000, 0.0017189400000000 ] - [ -0.0002229200000000, 0.0013267600000000, 0.0025805800000000 ] - [ -0.0003903300000000, -0.0001903900000000, -0.0002880000000000 ] - [ 0.0003600100000000, 0.0002553700000000, 0.0005326100000000 ] - [ -0.0010698900000000, -0.0003505000000000, -0.0000132800000000 ] - [ 0.0000095400000000, 0.0000374900000000, 0.0000612400000000 ] - [ 0.0133653500000000, 0.0170090400000000, 0.0167517900000000 ] - [ -0.0205811300000000, 0.0194702900000000, 0.0330846400000000 ] - [ -0.0001556800000000, -0.0002206000000000, -0.0001177200000000 ] - [ -0.0015905500000000, 0.0006065500000000, -0.0018841900000000 ] - [ 0.0001195300000000, -0.0002790700000000, 0.0002112400000000 ] - [ 0.0004370200000000, 0.0000854400000000, -0.0001881300000000 ] - [ 0.0003728800000000, 0.0002831800000000, 0.0002981600000000 ] - [ -0.0000986200000000, 0.0003590600000000, -0.0003963800000000 ] - [ -0.0001951700000000, 0.0001003800000000, -0.0010147400000000 ] - [ 0.0020330800000000, -0.0020838000000000, 0.0010166300000000 ] - [ -0.0006011000000000, 0.0004151100000000, -0.0001418700000000 ] - [ 0.0001210700000000, 0.0002179300000000, 0.0001958800000000 ] - [ 0.0003587800000000, 0.0007404400000000, -0.0003450300000000 ] - [ 0.0001898100000000, -0.0004799000000000, 0.0003349400000000 ] - [ 0.0002886100000000, 0.0001227300000000, 0.0003478600000000 ] - [ 0.0000615600000000, -0.0009897400000000, -0.0003167200000000 ] - [ 0.0000752000000000, -0.0007914600000000, -0.0003697400000000 ] - [ -0.0002987200000000, -0.0000480600000000, -0.0008287100000000 ] - [ -0.0003472500000000, -0.0002387100000000, -0.0008067000000000 ] - [ 0.0006209000000000, -0.0000386000000000, 0.0006683400000000 ] - [ -0.0004522000000000, -0.0010812300000000, 0.0013462800000000 ] - [ -0.0004641300000000, 0.0001401400000000, -0.0010562900000000 ] - [ -0.0003917000000000, 0.0003294700000000, -0.0004919300000000 ] - [ 0.0000576800000000, 0.0001204200000000, -0.0007624600000000 ] - [ -0.0000076200000000, 0.0000613600000000, -0.0000596000000000 ] - [ -0.0022364700000000, 0.0011609600000000, 0.0030374300000000 ] - [ -0.0000065900000000, 0.0007935800000000, 0.0001392700000000 ] - [ -0.0003911700000000, 0.0001343800000000, -0.0000049400000000 ] - [ -0.0001742800000000, 0.0001861600000000, 0.0011550300000000 ] - [ 0.0007137500000000, 0.0020029100000000, -0.0005955900000000 ] - [ 0.0002989200000000, 0.0001919700000000, 0.0006630900000000 ]- atom: 33 displacement: [ 0.0017155401279773, 0.0000000000000000, -0.0098517471582100 ] forces: - [ 0.0005673900000000, -0.0010713300000000, 0.0013845400000000 ] - [ 0.0001582800000000, -0.0003776800000000, -0.0002003500000000 ] - [ -0.0002322500000000, 0.0002707300000000, 0.0003400000000000 ] - [ 0.0003741000000000, 0.0011546000000000, 0.0016438100000000 ] - [ -0.0000182400000000, -0.0000692200000000, -0.0035586800000000 ] - [ 0.0002363300000000, -0.0002482500000000, -0.0002409500000000 ] - [ 0.0002101300000000, 0.0003613600000000, -0.0002828900000000 ] - [ 0.0019406700000000, -0.0018656500000000, -0.0037289000000000 ] - [ 0.0009621200000000, -0.0005255500000000, -0.0005816100000000 ] - [ -0.0001591100000000, -0.0004132700000000, 0.0002456300000000 ] - [ -0.0001591900000000, 0.0003691000000000, 0.0002776100000000 ] - [ -0.0005004000000000, 0.0008688800000000, -0.0008502500000000 ] - [ 0.0001709400000000, 0.0004689600000000, -0.0003954500000000 ] - [ 0.0001121700000000, 0.0003415700000000, -0.0006511300000000 ] - [ -0.0003305200000000, -0.0003803600000000, -0.0004475200000000 ] - [ -0.0002374900000000, -0.0002401200000000, 0.0002020800000000 ] - [ 0.0000457300000000, -0.0005811400000000, -0.0000103700000000 ] - [ 0.0008626500000000, -0.0000684100000000, 0.0009713300000000 ] - [ -0.0011436500000000, 0.0000526000000000, 0.0018711200000000 ] - [ -0.0001590600000000, 0.0004633000000000, 0.0003918400000000 ] - [ 0.0003157800000000, -0.0004663700000000, -0.0004291400000000 ] - [ 0.0002037800000000, -0.0000878100000000, -0.0004258600000000 ] - [ 0.0001752600000000, 0.0004885000000000, -0.0002102000000000 ] - [ 0.0002224900000000, 0.0001187600000000, -0.0002965500000000 ] - [ -0.0002450400000000, -0.0001945300000000, 0.0002340600000000 ] - [ -0.0000544800000000, -0.0013873200000000, -0.0003609300000000 ] - [ 0.0003830400000000, -0.0001533700000000, -0.0012788100000000 ] - [ -0.0001472000000000, 0.0005002700000000, 0.0002643600000000 ] - [ 0.0002226800000000, 0.0004846500000000, -0.0010898400000000 ] - [ 0.0001625200000000, 0.0004347200000000, -0.0003338500000000 ] - [ -0.0001517500000000, -0.0001861500000000, -0.0001195100000000 ] - [ -0.0002431100000000, -0.0003086800000000, 0.0000988300000000 ] - [ -0.0187348900000000, 0.0005936800000000, 0.1007070200000000 ] - [ -0.0003611000000000, -0.0002846200000000, 0.0004130300000000 ] - [ -0.0000051500000000, 0.0004821600000000, -0.0007621100000000 ] - [ 0.0000649500000000, 0.0006702000000000, -0.0002343100000000 ] - [ -0.0057566700000000, 0.0023611300000000, -0.0036405500000000 ] - [ 0.0003479800000000, -0.0002815200000000, -0.0002231400000000 ] - [ 0.0000054900000000, 0.0006496000000000, -0.0006692600000000 ] - [ -0.0001389300000000, 0.0006331500000000, 0.0000790500000000 ] - [ 0.0003805200000000, 0.0003411200000000, -0.0003363400000000 ] - [ 0.0005728100000000, 0.0003930500000000, -0.0009268100000000 ] - [ -0.0002809700000000, 0.0004046000000000, 0.0001539600000000 ] - [ -0.0003810600000000, 0.0003339100000000, -0.0006465900000000 ] - [ 0.0002969200000000, -0.0002887600000000, -0.0000312000000000 ] - [ -0.0008257900000000, -0.0007520500000000, 0.0001619500000000 ] - [ 0.0001487200000000, -0.0004919900000000, 0.0006501900000000 ] - [ -0.0026673300000000, 0.0016735300000000, 0.0074430700000000 ] - [ 0.0008856100000000, -0.0006167900000000, 0.0025283000000000 ] - [ -0.0014038500000000, -0.0001226600000000, 0.0021282100000000 ] - [ 0.0002359900000000, 0.0004212000000000, -0.0004024800000000 ] - [ -0.0000681600000000, 0.0009745500000000, -0.0006331400000000 ] - [ 0.0008446800000000, 0.0008745500000000, 0.0001658900000000 ] - [ -0.0001409800000000, -0.0004616400000000, -0.0000037200000000 ] - [ 0.0000072800000000, 0.0005958400000000, -0.0000957000000000 ] - [ -0.0003082700000000, 0.0004390800000000, -0.0003468800000000 ] - [ 0.0003828300000000, 0.0000107100000000, -0.0007431500000000 ] - [ 0.0002426700000000, 0.0005297800000000, -0.0004466400000000 ] - [ -0.0002244600000000, 0.0003751400000000, -0.0002550600000000 ] - [ -0.0004686400000000, 0.0003646200000000, 0.0000559300000000 ] - [ -0.0047701400000000, 0.0069915000000000, -0.0053014500000000 ] - [ 0.0001395800000000, -0.0005726000000000, -0.0001754500000000 ] - [ 0.0044601000000000, -0.0054200100000000, 0.0094918700000000 ] - [ -0.0002241900000000, -0.0005109600000000, 0.0004736000000000 ] - [ -0.0009731200000000, -0.0010452600000000, -0.0010185900000000 ] - [ 0.0001399800000000, 0.0001097500000000, -0.0003310000000000 ] - [ -0.0005227600000000, -0.0000275100000000, -0.0007047700000000 ] - [ 0.0017813700000000, -0.0021185600000000, -0.0013952600000000 ] - [ -0.0001965500000000, -0.0007423800000000, 0.0002596600000000 ] - [ 0.0002927700000000, 0.0000997700000000, 0.0001729100000000 ] - [ 0.0003827400000000, 0.0002861700000000, 0.0005324500000000 ] - [ 0.0003123400000000, 0.0001413100000000, 0.0009903700000000 ] - [ -0.0001285400000000, 0.0002270300000000, 0.0003936000000000 ] - [ -0.0000771300000000, 0.0002976500000000, -0.0001112000000000 ] - [ -0.0003027500000000, 0.0001061300000000, -0.0006719300000000 ] - [ -0.0140475400000000, 0.0145606600000000, -0.0260769700000000 ] - [ 0.0003827200000000, 0.0006855100000000, 0.0006319600000000 ] - [ 0.0001366500000000, 0.0001860600000000, 0.0002609800000000 ] - [ 0.0001482400000000, -0.0001159400000000, 0.0008614300000000 ] - [ 0.0002868000000000, -0.0001662100000000, 0.0005126100000000 ] - [ 0.0000782600000000, -0.0007706900000000, 0.0006940900000000 ] - [ -0.0000075800000000, -0.0009007100000000, 0.0000554800000000 ] - [ -0.0004256900000000, -0.0001797800000000, 0.0003734200000000 ] - [ -0.0002907000000000, -0.0001857300000000, -0.0004204600000000 ] - [ 0.0260378600000000, 0.0195686600000000, -0.0221783900000000 ] - [ 0.0003808600000000, -0.0002638000000000, 0.0003270100000000 ] - [ -0.0003955700000000, 0.0002520200000000, -0.0002659500000000 ] - [ -0.0003604700000000, 0.0001482900000000, 0.0001489500000000 ] - [ 0.0000422800000000, 0.0001393600000000, 0.0003655400000000 ] - [ 0.0000693000000000, -0.0000660100000000, 0.0002171600000000 ] - [ 0.0000110200000000, 0.0007533000000000, -0.0001314900000000 ] - [ 0.0006085600000000, 0.0013357400000000, -0.0017184000000000 ] - [ -0.0005456700000000, -0.0018158400000000, -0.0033450500000000 ] - [ -0.0003773100000000, -0.0002984500000000, -0.0004738300000000 ] - [ 0.0001954900000000, 0.0000273300000000, 0.0004871200000000 ] - [ 0.0016324500000000, 0.0006334300000000, 0.0010391900000000 ] - [ -0.0000098000000000, -0.0001214500000000, -0.0000607300000000 ] - [ -0.0130745900000000, -0.0168198800000000, -0.0167243600000000 ] - [ 0.0211753900000000, -0.0209203400000000, -0.0341488700000000 ] - [ -0.0000394300000000, -0.0003870700000000, -0.0003310600000000 ] - [ 0.0017788800000000, -0.0012096900000000, 0.0023287700000000 ] - [ 0.0000748900000000, -0.0003289500000000, 0.0002396800000000 ] - [ 0.0003316800000000, 0.0004020900000000, 0.0009514800000000 ] - [ 0.0003941500000000, 0.0002038500000000, 0.0004655100000000 ] - [ -0.0000962000000000, 0.0002470500000000, -0.0000527200000000 ] - [ -0.0000015300000000, 0.0005042300000000, 0.0005637800000000 ] - [ -0.0025875900000000, 0.0023646200000000, -0.0020348400000000 ] - [ 0.0000443400000000, -0.0001314100000000, -0.0008760800000000 ] - [ 0.0000733600000000, 0.0003882500000000, 0.0002545900000000 ] - [ -0.0001668700000000, -0.0001374200000000, 0.0007994600000000 ] - [ 0.0003652300000000, 0.0001954900000000, 0.0006844500000000 ] - [ 0.0002683900000000, -0.0004076400000000, 0.0006710400000000 ] - [ -0.0000615800000000, -0.0007389500000000, 0.0003166500000000 ] - [ -0.0000755700000000, -0.0009378400000000, 0.0003704300000000 ] - [ -0.0002570600000000, -0.0002359000000000, -0.0001890700000000 ] - [ -0.0002095000000000, -0.0000462100000000, -0.0002100800000000 ] - [ 0.0001448400000000, -0.0004510500000000, 0.0000960600000000 ] - [ 0.0012195900000000, 0.0005908900000000, -0.0005835000000000 ] - [ -0.0003039500000000, 0.0003494900000000, 0.0002945000000000 ] - [ -0.0003756900000000, 0.0001576300000000, -0.0002698600000000 ] - [ -0.0000596700000000, -0.0000371400000000, 0.0007639300000000 ] - [ 0.0000073300000000, 0.0000204500000000, 0.0000608500000000 ] - [ 0.0022340900000000, 0.0005686600000000, -0.0030400900000000 ] - [ 0.0000062500000000, 0.0009328100000000, -0.0001380100000000 ] - [ -0.0003760200000000, -0.0006232800000000, -0.0007570400000000 ] - [ -0.0005917700000000, -0.0006783200000000, -0.0019152600000000 ] - [ -0.0001563100000000, -0.0017271800000000, 0.0016228300000000 ] - [ 0.0002563000000000, 0.0000906600000000, 0.0003563700000000 ]- atom: 35 displacement: [ 0.0099999984203223, 0.0000000000000000, -0.0000056208141689 ] forces: - [ -0.0012893100000000, 0.0007437500000000, -0.0002187700000000 ] - [ 0.0001410700000000, -0.0004889600000000, -0.0002838900000000 ] - [ -0.0002576700000000, 0.0001920700000000, 0.0002684000000000 ] - [ 0.0002443500000000, 0.0000485500000000, -0.0009640000000000 ] - [ 0.0031418800000000, 0.0010395700000000, 0.0004547300000000 ] - [ 0.0002367500000000, -0.0003251800000000, -0.0002816200000000 ] - [ 0.0002738400000000, 0.0002434400000000, -0.0001954500000000 ] - [ 0.0003073100000000, 0.0003450300000000, -0.0003568400000000 ] - [ -0.0001907000000000, -0.0004304300000000, 0.0000665300000000 ] - [ -0.0001597500000000, -0.0004523500000000, 0.0002864600000000 ] - [ -0.0002519100000000, 0.0001894100000000, 0.0001652900000000 ] - [ -0.0010089000000000, 0.0013926300000000, 0.0012728900000000 ] - [ 0.0000204800000000, 0.0004657100000000, -0.0003254800000000 ] - [ -0.0000932700000000, 0.0013668100000000, -0.0009074400000000 ] - [ -0.0012117000000000, -0.0013609100000000, 0.0017584300000000 ] - [ -0.0002514600000000, -0.0002403600000000, 0.0002525500000000 ] - [ 0.0003165100000000, -0.0005567800000000, -0.0001229800000000 ] - [ 0.0003158300000000, -0.0005067100000000, -0.0004141300000000 ] - [ 0.0002640400000000, -0.0000188000000000, 0.0015230700000000 ] - [ -0.0002481500000000, 0.0002171500000000, 0.0002199000000000 ] - [ -0.0005708000000000, 0.0005037300000000, -0.0012700600000000 ] - [ 0.0001344700000000, -0.0005115700000000, -0.0002322500000000 ] - [ 0.0001092300000000, 0.0001763300000000, -0.0000600400000000 ] - [ 0.0002154600000000, 0.0002561100000000, -0.0002600400000000 ] - [ -0.0000587500000000, -0.0004096300000000, 0.0005350000000000 ] - [ -0.0001350100000000, -0.0004067300000000, 0.0002827600000000 ] - [ 0.0026612800000000, 0.0014724600000000, -0.0001810300000000 ] - [ -0.0001471700000000, 0.0003657300000000, 0.0002742800000000 ] - [ 0.0014079900000000, 0.0003353000000000, 0.0002253300000000 ] - [ 0.0001688900000000, 0.0004057000000000, -0.0002592000000000 ] - [ -0.0000885100000000, -0.0005324000000000, 0.0000179900000000 ] - [ -0.0001348000000000, -0.0001659100000000, 0.0002760000000000 ] - [ -0.0000023800000000, -0.0002229400000000, 0.0004433000000000 ] - [ -0.0002719300000000, -0.0004825600000000, 0.0003262100000000 ] - [ -0.0993903100000000, -0.0031550100000000, -0.0012168500000000 ] - [ 0.0001194800000000, 0.0005066500000000, -0.0002005500000000 ] - [ 0.0002553500000000, -0.0003783400000000, -0.0004013400000000 ] - [ 0.0003793700000000, -0.0004224500000000, -0.0002326900000000 ] - [ 0.0052235700000000, -0.0028624400000000, -0.0069746500000000 ] - [ -0.0000886600000000, 0.0005433300000000, 0.0001806100000000 ] - [ 0.0005264500000000, 0.0003095600000000, -0.0004978100000000 ] - [ 0.0059772000000000, -0.0050334300000000, 0.0033269000000000 ] - [ -0.0001746100000000, 0.0004040900000000, 0.0001074700000000 ] - [ 0.0014370700000000, -0.0001040300000000, 0.0015224000000000 ] - [ -0.0000105800000000, -0.0006463400000000, -0.0000825100000000 ] - [ -0.0000008300000000, -0.0005635700000000, -0.0004741300000000 ] - [ -0.0000193900000000, -0.0007949200000000, 0.0002931300000000 ] - [ -0.0006295800000000, -0.0003694000000000, 0.0000993800000000 ] - [ -0.0008379200000000, -0.0002696600000000, 0.0003621000000000 ] - [ -0.0002901600000000, -0.0005305600000000, 0.0001488800000000 ] - [ 0.0009536500000000, 0.0001604000000000, -0.0013931500000000 ] - [ 0.0009552000000000, 0.0003281600000000, 0.0009174600000000 ] - [ 0.0003546700000000, -0.0003539900000000, -0.0000645400000000 ] - [ 0.0003834700000000, -0.0002378400000000, -0.0003794500000000 ] - [ 0.0005509400000000, 0.0014248500000000, -0.0004290800000000 ] - [ 0.0005511300000000, 0.0001880400000000, 0.0005767900000000 ] - [ 0.0054549100000000, -0.0064740100000000, -0.0039997400000000 ] - [ 0.0004632700000000, 0.0003058300000000, -0.0001304800000000 ] - [ -0.0086791400000000, 0.0039229100000000, 0.0037599800000000 ] - [ -0.0004804200000000, 0.0003083600000000, 0.0002140000000000 ] - [ 0.0001964600000000, -0.0005069300000000, 0.0000469300000000 ] - [ 0.0001591700000000, -0.0006257700000000, -0.0001967900000000 ] - [ 0.0002399600000000, -0.0005083700000000, 0.0000860800000000 ] - [ -0.0000579100000000, -0.0006876300000000, 0.0001481100000000 ] - [ 0.0001776500000000, -0.0000586900000000, -0.0001723900000000 ] - [ 0.0000550000000000, -0.0000068000000000, 0.0001267500000000 ] - [ 0.0001202800000000, -0.0000432900000000, -0.0004059800000000 ] - [ 0.0001482400000000, -0.0001178800000000, -0.0000261900000000 ] - [ 0.0001729600000000, -0.0002315400000000, 0.0001838400000000 ] - [ 0.0000308900000000, -0.0004271400000000, 0.0004916900000000 ] - [ 0.0002198400000000, 0.0002871600000000, 0.0005684600000000 ] - [ -0.0006468500000000, -0.0000115000000000, 0.0000096000000000 ] - [ 0.0022505100000000, 0.0022572400000000, 0.0002003000000000 ] - [ -0.0000665800000000, 0.0003169900000000, -0.0002162900000000 ] - [ -0.0003327100000000, 0.0002818000000000, -0.0005496400000000 ] - [ -0.0001089300000000, -0.0002745800000000, -0.0009155700000000 ] - [ 0.0196383800000000, -0.0161946800000000, 0.0199782200000000 ] - [ 0.0000519800000000, 0.0003833400000000, 0.0001943600000000 ] - [ 0.0198413800000000, -0.0163270300000000, -0.0184547400000000 ] - [ 0.0002235900000000, -0.0000639100000000, 0.0005831500000000 ] - [ 0.0207413200000000, 0.0204931400000000, -0.0168226400000000 ] - [ -0.0000001500000000, -0.0008148400000000, 0.0000160300000000 ] - [ -0.0022311300000000, -0.0007158800000000, 0.0002151600000000 ] - [ -0.0003036600000000, -0.0001160900000000, -0.0004827600000000 ] - [ 0.0002904000000000, -0.0004161300000000, 0.0002519800000000 ] - [ 0.0003679300000000, -0.0001837700000000, 0.0003534700000000 ] - [ -0.0004025800000000, 0.0000913400000000, -0.0001965800000000 ] - [ -0.0002396200000000, 0.0014740200000000, -0.0017573900000000 ] - [ 0.0022923400000000, 0.0004316500000000, 0.0021397500000000 ] - [ 0.0000417900000000, -0.0000518000000000, -0.0000653100000000 ] - [ 0.0000437200000000, 0.0009724000000000, -0.0000998800000000 ] - [ 0.0002008600000000, 0.0007940600000000, 0.0001696700000000 ] - [ -0.0004215000000000, -0.0004087700000000, -0.0002978400000000 ] - [ -0.0003850700000000, -0.0001866900000000, -0.0003754300000000 ] - [ 0.0003364500000000, 0.0001395400000000, 0.0004482500000000 ] - [ 0.0004469100000000, 0.0002007000000000, 0.0006639500000000 ] - [ -0.0000318000000000, 0.0000113700000000, -0.0000710600000000 ] - [ -0.0002627800000000, -0.0001358400000000, 0.0001451100000000 ] - [ -0.0007651600000000, -0.0003519100000000, -0.0002886400000000 ] - [ -0.0001386200000000, -0.0002228400000000, -0.0002236600000000 ] - [ 0.0000292700000000, -0.0003154100000000, 0.0000915600000000 ] - [ 0.0000928500000000, -0.0002710800000000, 0.0002008300000000 ] - [ 0.0318061800000000, 0.0195347600000000, 0.0190934200000000 ] - [ 0.0004033200000000, 0.0002876600000000, 0.0003825200000000 ] - [ -0.0003382700000000, 0.0001019000000000, -0.0001740200000000 ] - [ -0.0004600100000000, 0.0003159800000000, -0.0005217300000000 ] - [ -0.0001470300000000, -0.0001781400000000, -0.0001647000000000 ] - [ -0.0003134800000000, 0.0002449500000000, -0.0004490600000000 ] - [ -0.0002281700000000, 0.0005470200000000, 0.0004336900000000 ] - [ -0.0014566300000000, 0.0014383100000000, -0.0002266200000000 ] - [ -0.0012464200000000, 0.0012639400000000, 0.0009869400000000 ] - [ -0.0000047200000000, 0.0000391400000000, 0.0003542100000000 ] - [ -0.0007631000000000, -0.0011540500000000, 0.0005891200000000 ] - [ -0.0001993000000000, -0.0008523000000000, -0.0001625500000000 ] - [ -0.0003363600000000, -0.0022366900000000, -0.0021475900000000 ] - [ -0.0001197500000000, 0.0000749900000000, -0.0007747900000000 ] - [ 0.0004710900000000, -0.0002309100000000, 0.0003166000000000 ] - [ 0.0004555200000000, -0.0001237900000000, 0.0006129100000000 ] - [ -0.0029192200000000, 0.0014649500000000, 0.0009903900000000 ] - [ -0.0003949900000000, 0.0002850000000000, -0.0004210900000000 ] - [ -0.0021920100000000, 0.0008497600000000, -0.0016071500000000 ] - [ -0.0000048500000000, 0.0000642300000000, 0.0000724500000000 ] - [ -0.0002413300000000, 0.0007977700000000, -0.0002048800000000 ] - [ -0.0000280800000000, 0.0009193500000000, 0.0000326700000000 ] - [ -0.0003754600000000, -0.0000714700000000, -0.0006198100000000 ] - [ -0.0003588200000000, -0.0003226400000000, -0.0003173600000000 ] - [ 0.0001574000000000, 0.0001066300000000, 0.0003721800000000 ] - [ 0.0002480200000000, 0.0001222600000000, 0.0005117100000000 ]- atom: 35 displacement: [ -0.0099999984203223, 0.0000000000000000, 0.0000056208141689 ] forces: - [ 0.0015920400000000, -0.0015979200000000, -0.0003347400000000 ] - [ 0.0001618800000000, -0.0003649900000000, -0.0002624100000000 ] - [ -0.0002164200000000, 0.0003326200000000, 0.0002390700000000 ] - [ -0.0007196800000000, 0.0004769900000000, 0.0014710400000000 ] - [ -0.0026492100000000, -0.0015518500000000, -0.0009564700000000 ] - [ 0.0002361900000000, -0.0001986500000000, -0.0002251000000000 ] - [ 0.0001993000000000, 0.0002812500000000, -0.0003117400000000 ] - [ 0.0001656900000000, 0.0001794600000000, -0.0001504400000000 ] - [ -0.0001125900000000, -0.0004230300000000, 0.0004800400000000 ] - [ -0.0001439500000000, -0.0004013900000000, 0.0002602000000000 ] - [ -0.0000520000000000, 0.0006650200000000, 0.0003824600000000 ] - [ 0.0007034400000000, -0.0005372400000000, -0.0007274600000000 ] - [ 0.0002820400000000, 0.0003881600000000, -0.0002212900000000 ] - [ 0.0003978000000000, -0.0005130000000000, 0.0003612100000000 ] - [ 0.0007440300000000, 0.0008358800000000, -0.0012524200000000 ] - [ -0.0002224300000000, -0.0002835000000000, 0.0002549500000000 ] - [ -0.0000140500000000, -0.0002971600000000, -0.0004236200000000 ] - [ -0.0000124500000000, -0.0003472500000000, -0.0001327700000000 ] - [ -0.0007366300000000, 0.0005424200000000, -0.0010156700000000 ] - [ -0.0002255600000000, 0.0003075000000000, 0.0002874300000000 ] - [ 0.0010454600000000, -0.0010276600000000, 0.0007620000000000 ] - [ 0.0003380100000000, -0.0000120800000000, -0.0002744800000000 ] - [ 0.0003634500000000, 0.0003482600000000, -0.0004475100000000 ] - [ 0.0002575700000000, 0.0002685400000000, -0.0002472700000000 ] - [ -0.0002449700000000, -0.0004442800000000, 0.0000117700000000 ] - [ -0.0001685500000000, -0.0004469100000000, 0.0002637000000000 ] - [ -0.0029826700000000, -0.0006284800000000, 0.0007314400000000 ] - [ -0.0001567700000000, 0.0004889200000000, 0.0002726800000000 ] - [ -0.0011033000000000, 0.0005170700000000, -0.0007720400000000 ] - [ 0.0001338700000000, 0.0004488200000000, -0.0002871300000000 ] - [ -0.0003844800000000, 0.0000073400000000, 0.0004886000000000 ] - [ -0.0003394100000000, -0.0003582200000000, 0.0002315700000000 ] - [ -0.0006871400000000, -0.0005103700000000, 0.0001027800000000 ] - [ -0.0004174400000000, -0.0002504800000000, 0.0002188500000000 ] - [ 0.0998268200000000, 0.0043447000000000, 0.0009438600000000 ] - [ 0.0000906700000000, 0.0006673500000000, -0.0001591900000000 ] - [ 0.0004330900000000, -0.0003547200000000, -0.0001425800000000 ] - [ 0.0003088600000000, -0.0003105100000000, -0.0003120500000000 ] - [ -0.0054176800000000, 0.0040568900000000, 0.0072970500000000 ] - [ -0.0001226400000000, 0.0006310800000000, 0.0001792400000000 ] - [ 0.0001621800000000, 0.0004240100000000, -0.0000434200000000 ] - [ -0.0053034300000000, 0.0058015500000000, -0.0038494700000000 ] - [ -0.0005158800000000, 0.0003290600000000, 0.0004348000000000 ] - [ -0.0021354800000000, 0.0008434100000000, -0.0009866900000000 ] - [ 0.0002214800000000, -0.0005263800000000, -0.0002801600000000 ] - [ 0.0002109100000000, -0.0006089300000000, 0.0001137700000000 ] - [ -0.0001919600000000, -0.0003770500000000, 0.0000698000000000 ] - [ 0.0004164600000000, -0.0008024300000000, 0.0002622200000000 ] - [ 0.0001502500000000, -0.0004645400000000, 0.0001842300000000 ] - [ -0.0004003700000000, -0.0002022900000000, 0.0003946400000000 ] - [ -0.0007428700000000, 0.0010144800000000, 0.0010349900000000 ] - [ -0.0007442000000000, 0.0008453800000000, -0.0012752600000000 ] - [ 0.0003341300000000, -0.0003792900000000, -0.0004813300000000 ] - [ 0.0003049200000000, -0.0004949000000000, -0.0001629800000000 ] - [ -0.0007618800000000, -0.0002488100000000, 0.0007891000000000 ] - [ -0.0007625200000000, 0.0009885200000000, -0.0002163300000000 ] - [ -0.0047502500000000, 0.0071712100000000, 0.0034775900000000 ] - [ 0.0002258400000000, 0.0004272200000000, -0.0004109700000000 ] - [ 0.0079928300000000, -0.0031861700000000, -0.0032136500000000 ] - [ -0.0002099100000000, 0.0004247200000000, 0.0003289200000000 ] - [ 0.0000140500000000, -0.0006657900000000, -0.0004081300000000 ] - [ 0.0000516200000000, -0.0005469500000000, -0.0001651100000000 ] - [ -0.0004516700000000, -0.0006640900000000, 0.0002769800000000 ] - [ -0.0001540000000000, -0.0004850300000000, 0.0002136000000000 ] - [ -0.0001788700000000, -0.0000221200000000, 0.0001723300000000 ] - [ -0.0000552500000000, -0.0000740100000000, -0.0001267400000000 ] - [ -0.0003165000000000, -0.0005625900000000, -0.0000419000000000 ] - [ -0.0003429500000000, -0.0004889100000000, -0.0004218600000000 ] - [ 0.0000214900000000, -0.0003746300000000, 0.0002649400000000 ] - [ 0.0001636500000000, -0.0001791500000000, -0.0000437700000000 ] - [ 0.0005439900000000, 0.0002004000000000, 0.0001935900000000 ] - [ 0.0014146800000000, 0.0004971400000000, 0.0007552100000000 ] - [ -0.0024470600000000, -0.0016494800000000, -0.0006463000000000 ] - [ -0.0001288900000000, 0.0002903500000000, -0.0002314100000000 ] - [ -0.0002238200000000, 0.0000023400000000, -0.0004681200000000 ] - [ -0.0004470300000000, 0.0005571500000000, -0.0001052700000000 ] - [ -0.0192278200000000, 0.0163145700000000, -0.0190159900000000 ] - [ 0.0001423300000000, 0.0002239500000000, 0.0002537800000000 ] - [ -0.0195205300000000, 0.0165442500000000, 0.0199889000000000 ] - [ 0.0003320500000000, -0.0002196800000000, 0.0004349300000000 ] - [ -0.0205127200000000, -0.0216698800000000, 0.0163134100000000 ] - [ -0.0000003100000000, -0.0009103200000000, -0.0000161300000000 ] - [ 0.0016836500000000, 0.0004317700000000, -0.0012372400000000 ] - [ -0.0002527800000000, -0.0001673700000000, -0.0005348600000000 ] - [ 0.0004752900000000, -0.0000706800000000, 0.0005110600000000 ] - [ 0.0003971500000000, -0.0003036000000000, 0.0004094000000000 ] - [ -0.0003633800000000, 0.0003973900000000, -0.0005660300000000 ] - [ -0.0005253100000000, -0.0009890800000000, 0.0009956100000000 ] - [ -0.0022945900000000, -0.0003486400000000, -0.0021388300000000 ] - [ -0.0000424100000000, 0.0001333800000000, 0.0000658900000000 ] - [ -0.0000443600000000, 0.0007534100000000, 0.0001005200000000 ] - [ -0.0002006400000000, 0.0009315200000000, -0.0001691500000000 ] - [ -0.0003451500000000, -0.0000792900000000, -0.0004645100000000 ] - [ -0.0003810400000000, -0.0003008400000000, -0.0003869000000000 ] - [ 0.0002188400000000, 0.0001445300000000, 0.0005700700000000 ] - [ 0.0001080800000000, 0.0000830300000000, 0.0003542600000000 ] - [ 0.0000313200000000, -0.0000922400000000, 0.0000709400000000 ] - [ 0.0002614000000000, 0.0000546300000000, -0.0001454100000000 ] - [ 0.0005695200000000, -0.0002543500000000, -0.0001618900000000 ] - [ -0.0000570500000000, -0.0003835000000000, -0.0002238500000000 ] - [ 0.0001657300000000, -0.0002907900000000, 0.0003568300000000 ] - [ 0.0001017000000000, -0.0003354100000000, 0.0002475300000000 ] - [ -0.0314478500000000, -0.0196872200000000, -0.0189678100000000 ] - [ 0.0003620200000000, 0.0002003700000000, 0.0003803400000000 ] - [ 0.0001428500000000, 0.0005055900000000, -0.0002738200000000 ] - [ 0.0002646600000000, 0.0002896200000000, 0.0000757100000000 ] - [ -0.0004099700000000, 0.0004640100000000, -0.0008559200000000 ] - [ -0.0002427700000000, 0.0000391400000000, -0.0005686500000000 ] - [ 0.0004237500000000, 0.0000589200000000, 0.0000145300000000 ] - [ 0.0016445300000000, -0.0008275100000000, 0.0006715500000000 ] - [ 0.0018077000000000, -0.0015508700000000, 0.0000279600000000 ] - [ 0.0005588900000000, -0.0003214100000000, 0.0006638400000000 ] - [ 0.0007607300000000, -0.0005708900000000, -0.0005866100000000 ] - [ 0.0001998900000000, -0.0008724500000000, 0.0001612700000000 ] - [ -0.0002198700000000, 0.0019502100000000, 0.0011265000000000 ] - [ -0.0004368500000000, -0.0003584900000000, -0.0002426500000000 ] - [ 0.0002939800000000, -0.0002559900000000, 0.0004459000000000 ] - [ 0.0003100600000000, -0.0003630500000000, 0.0001505700000000 ] - [ 0.0021475600000000, -0.0009716500000000, -0.0017458700000000 ] - [ -0.0003713500000000, 0.0002032900000000, -0.0003413800000000 ] - [ 0.0021992900000000, -0.0007792900000000, 0.0016148700000000 ] - [ 0.0000042900000000, 0.0000174300000000, -0.0000719400000000 ] - [ 0.0002417200000000, 0.0009284100000000, 0.0002053500000000 ] - [ 0.0000274800000000, 0.0008063800000000, -0.0000319700000000 ] - [ -0.0003910600000000, -0.0004167300000000, -0.0001420500000000 ] - [ -0.0004070800000000, -0.0001651800000000, -0.0004454600000000 ] - [ 0.0003975000000000, 0.0001771100000000, 0.0006455800000000 ] - [ 0.0003070400000000, 0.0001614900000000, 0.0005064400000000 ]- atom: 35 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0012612900000000, -0.0021818200000000, -0.0003361300000000 ] - [ 0.0001501300000000, -0.0001336000000000, -0.0002752200000000 ] - [ -0.0002059000000000, 0.0005126100000000, 0.0001330200000000 ] - [ -0.0005547500000000, 0.0004741200000000, 0.0015681000000000 ] - [ 0.0006767800000000, -0.0015625300000000, 0.0007739800000000 ] - [ 0.0003090600000000, 0.0001396300000000, -0.0002920100000000 ] - [ 0.0002245500000000, 0.0004737500000000, -0.0001943900000000 ] - [ 0.0003103200000000, 0.0001218800000000, -0.0005653900000000 ] - [ -0.0002286900000000, -0.0008843200000000, 0.0000657700000000 ] - [ -0.0001436900000000, -0.0001555700000000, 0.0002748800000000 ] - [ -0.0001681100000000, 0.0010816100000000, 0.0000656100000000 ] - [ 0.0008472700000000, 0.0025931300000000, 0.0009363000000000 ] - [ 0.0000788500000000, 0.0009142100000000, 0.0000195500000000 ] - [ 0.0001142800000000, 0.0012143100000000, -0.0010679000000000 ] - [ -0.0012612100000000, -0.0016367300000000, -0.0013173000000000 ] - [ -0.0002949700000000, 0.0001144200000000, 0.0003072300000000 ] - [ 0.0000467700000000, -0.0002641500000000, -0.0005814500000000 ] - [ 0.0000450000000000, -0.0002561000000000, 0.0000400800000000 ] - [ -0.0005926000000000, 0.0004951500000000, -0.0010888600000000 ] - [ -0.0002047000000000, 0.0005135900000000, 0.0003644100000000 ] - [ 0.0014174700000000, 0.0020844100000000, -0.0010942800000000 ] - [ 0.0002929800000000, 0.0002966900000000, -0.0000884100000000 ] - [ 0.0001966800000000, 0.0000293400000000, 0.0000069000000000 ] - [ 0.0002221800000000, 0.0004832200000000, -0.0003379100000000 ] - [ -0.0001145800000000, -0.0003467700000000, 0.0005219100000000 ] - [ -0.0001505700000000, -0.0003663300000000, 0.0000858000000000 ] - [ 0.0005501400000000, -0.0009877100000000, -0.0006673600000000 ] - [ -0.0001227800000000, 0.0008720400000000, 0.0003176500000000 ] - [ 0.0011684800000000, -0.0003643400000000, 0.0004492700000000 ] - [ 0.0001127600000000, 0.0008419900000000, -0.0003278700000000 ] - [ -0.0003593200000000, -0.0003295600000000, 0.0006341300000000 ] - [ -0.0002804200000000, 0.0000604400000000, 0.0000855100000000 ] - [ -0.0003050700000000, -0.0013699300000000, 0.0003859500000000 ] - [ -0.0004437500000000, 0.0001973100000000, 0.0001713800000000 ] - [ -0.0037000200000000, -0.0999224500000000, 0.0010672000000000 ] - [ 0.0000254500000000, 0.0014481000000000, -0.0000829200000000 ] - [ 0.0001854700000000, -0.0011440000000000, -0.0002352000000000 ] - [ 0.0004095600000000, 0.0001719100000000, -0.0002145400000000 ] - [ 0.0033507400000000, -0.0087323400000000, -0.0031675800000000 ] - [ -0.0000614400000000, 0.0014194100000000, 0.0000864100000000 ] - [ 0.0002881000000000, 0.0013179800000000, -0.0003755600000000 ] - [ -0.0050758700000000, 0.0052448800000000, -0.0034973400000000 ] - [ -0.0003824500000000, 0.0011976300000000, 0.0005661900000000 ] - [ 0.0001289900000000, 0.0008478200000000, 0.0001868200000000 ] - [ 0.0001659200000000, -0.0003252900000000, -0.0002174400000000 ] - [ 0.0000829300000000, -0.0007096100000000, -0.0000972600000000 ] - [ -0.0003143800000000, -0.0000479900000000, 0.0000180500000000 ] - [ 0.0001108600000000, -0.0006688800000000, 0.0004648500000000 ] - [ -0.0001004800000000, -0.0004725600000000, -0.0000755100000000 ] - [ -0.0005447000000000, 0.0001485900000000, 0.0004061300000000 ] - [ -0.0001530100000000, 0.0014371400000000, 0.0001154700000000 ] - [ -0.0003215400000000, 0.0014339000000000, -0.0003462700000000 ] - [ 0.0003886300000000, -0.0004742800000000, -0.0004164600000000 ] - [ 0.0004728300000000, -0.0000220100000000, -0.0002401200000000 ] - [ 0.0002952900000000, 0.0015643400000000, 0.0002057200000000 ] - [ -0.0009459400000000, 0.0015643400000000, -0.0009383600000000 ] - [ -0.0064812800000000, 0.0046604600000000, 0.0034544100000000 ] - [ 0.0002856200000000, 0.0012874000000000, -0.0003578600000000 ] - [ -0.0039003700000000, 0.0047508300000000, 0.0073444800000000 ] - [ -0.0002863800000000, 0.0012925900000000, 0.0002961800000000 ] - [ 0.0000263200000000, -0.0013202900000000, -0.0001865100000000 ] - [ 0.0001452600000000, -0.0000709200000000, -0.0002372500000000 ] - [ -0.0000282400000000, -0.0016253700000000, 0.0000487800000000 ] - [ -0.0002071000000000, -0.0000271000000000, 0.0002757800000000 ] - [ -0.0001164600000000, 0.0002099600000000, 0.0002080500000000 ] - [ -0.0000312000000000, -0.0003842800000000, -0.0000744800000000 ] - [ -0.0000796400000000, -0.0006697500000000, 0.0003242400000000 ] - [ -0.0000869000000000, -0.0006529500000000, -0.0007111800000000 ] - [ 0.0000758900000000, -0.0003592800000000, 0.0001036400000000 ] - [ 0.0000161400000000, -0.0004575000000000, 0.0004397500000000 ] - [ 0.0004710100000000, -0.0004852200000000, -0.0000128700000000 ] - [ 0.0000117600000000, 0.0000061300000000, 0.0003499500000000 ] - [ 0.0020961100000000, 0.0032703800000000, -0.0007064300000000 ] - [ -0.0003236300000000, -0.0002822000000000, -0.0001639000000000 ] - [ -0.0000877300000000, -0.0003043700000000, -0.0003621500000000 ] - [ -0.0006840000000000, 0.0006690900000000, -0.0010634700000000 ] - [ -0.0160960400000000, 0.0203585800000000, -0.0190728700000000 ] - [ 0.0003381100000000, -0.0003256300000000, 0.0001859300000000 ] - [ -0.0166032500000000, 0.0201943700000000, 0.0197785700000000 ] - [ 0.0005775700000000, -0.0008483200000000, 0.0005468400000000 ] - [ 0.0200574500000000, 0.0316801000000000, -0.0193077000000000 ] - [ 0.0000026600000000, -0.0014795200000000, -0.0000061400000000 ] - [ -0.0018820500000000, 0.0006314500000000, 0.0014711800000000 ] - [ -0.0005376600000000, -0.0007971700000000, -0.0005825500000000 ] - [ 0.0004166700000000, 0.0004351300000000, 0.0003320100000000 ] - [ 0.0003868500000000, -0.0006370300000000, 0.0005016200000000 ] - [ -0.0005247800000000, -0.0004510200000000, -0.0003278100000000 ] - [ 0.0006022700000000, -0.0012657500000000, 0.0011007300000000 ] - [ 0.0012809200000000, -0.0017864100000000, -0.0014006600000000 ] - [ -0.0000320700000000, -0.0006726000000000, 0.0000649200000000 ] - [ -0.0000334900000000, 0.0005365400000000, 0.0001099200000000 ] - [ -0.0000868600000000, 0.0011013100000000, -0.0001593000000000 ] - [ -0.0003351600000000, 0.0004290400000000, -0.0002895200000000 ] - [ -0.0003798400000000, -0.0006477400000000, -0.0005012700000000 ] - [ 0.0001318600000000, -0.0002417900000000, 0.0003837600000000 ] - [ 0.0004914700000000, 0.0005110200000000, 0.0007449500000000 ] - [ 0.0000098000000000, -0.0004063800000000, 0.0000209500000000 ] - [ 0.0001054800000000, 0.0004535200000000, -0.0001682100000000 ] - [ 0.0001908600000000, 0.0006044300000000, -0.0002474300000000 ] - [ 0.0000584700000000, -0.0007386300000000, -0.0002249900000000 ] - [ 0.0003376900000000, 0.0003909300000000, 0.0001608200000000 ] - [ -0.0000334400000000, -0.0007068300000000, 0.0002310700000000 ] - [ 0.0211490100000000, 0.0212873000000000, 0.0168742000000000 ] - [ 0.0003826600000000, -0.0003776300000000, 0.0001967800000000 ] - [ -0.0003400200000000, -0.0001982500000000, -0.0004184400000000 ] - [ -0.0000433800000000, 0.0002014500000000, 0.0002218600000000 ] - [ -0.0007442400000000, 0.0007094800000000, 0.0000678200000000 ] - [ -0.0000910000000000, -0.0003039400000000, -0.0006457200000000 ] - [ 0.0003427500000000, -0.0004498900000000, 0.0003372400000000 ] - [ 0.0012268500000000, -0.0008125300000000, 0.0003458900000000 ] - [ 0.0015380600000000, -0.0011612600000000, 0.0002627000000000 ] - [ 0.0006124000000000, -0.0009415400000000, 0.0004229100000000 ] - [ -0.0003879600000000, -0.0012748100000000, 0.0000344900000000 ] - [ 0.0001788400000000, -0.0016424800000000, 0.0001485100000000 ] - [ -0.0005862500000000, -0.0013125500000000, -0.0016830100000000 ] - [ -0.0005163100000000, -0.0009605900000000, -0.0000807500000000 ] - [ 0.0003503100000000, -0.0003291200000000, 0.0005024800000000 ] - [ 0.0003855300000000, -0.0004761300000000, 0.0001855200000000 ] - [ -0.0000835300000000, 0.0032089400000000, -0.0026766200000000 ] - [ -0.0003858300000000, -0.0003774600000000, -0.0001619800000000 ] - [ 0.0010752200000000, 0.0007934200000000, 0.0012324800000000 ] - [ 0.0000011500000000, -0.0005919400000000, -0.0000380400000000 ] - [ 0.0001374400000000, 0.0013580500000000, 0.0001841800000000 ] - [ 0.0000176400000000, 0.0005073400000000, -0.0000245300000000 ] - [ -0.0003987600000000, -0.0004838900000000, -0.0001651400000000 ] - [ -0.0004279500000000, -0.0003753300000000, -0.0004610300000000 ] - [ 0.0003178500000000, 0.0004458100000000, 0.0002545600000000 ] - [ 0.0001320100000000, -0.0002226400000000, 0.0005844500000000 ]- atom: 35 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0009578100000000, 0.0013267300000000, -0.0002186700000000 ] - [ 0.0001535900000000, -0.0007213200000000, -0.0002715800000000 ] - [ -0.0002677400000000, 0.0000114600000000, 0.0003744400000000 ] - [ 0.0000803000000000, 0.0000511600000000, -0.0010614000000000 ] - [ -0.0002034200000000, 0.0010361800000000, -0.0012819300000000 ] - [ 0.0001647200000000, -0.0006643900000000, -0.0002148700000000 ] - [ 0.0002494700000000, 0.0000503500000000, -0.0003133100000000 ] - [ 0.0001634500000000, 0.0004018500000000, 0.0000576800000000 ] - [ -0.0000741300000000, 0.0000299800000000, 0.0004808200000000 ] - [ -0.0001593800000000, -0.0006991500000000, 0.0002716400000000 ] - [ -0.0001346400000000, -0.0002284900000000, 0.0004828100000000 ] - [ -0.0011402300000000, -0.0017209500000000, -0.0003869200000000 ] - [ 0.0002241100000000, -0.0000610200000000, -0.0005678400000000 ] - [ 0.0001915800000000, -0.0003615300000000, 0.0005212000000000 ] - [ 0.0007889200000000, 0.0011052000000000, 0.0018232600000000 ] - [ -0.0001785200000000, -0.0006391500000000, 0.0001996200000000 ] - [ 0.0002563100000000, -0.0005903500000000, 0.0000342000000000 ] - [ 0.0002592300000000, -0.0005991200000000, -0.0005877500000000 ] - [ 0.0001200900000000, 0.0000276100000000, 0.0015957800000000 ] - [ -0.0002684400000000, 0.0000103000000000, 0.0001427800000000 ] - [ -0.0009546900000000, -0.0026300400000000, 0.0005916800000000 ] - [ 0.0001798800000000, -0.0008206600000000, -0.0004180100000000 ] - [ 0.0002766700000000, 0.0004947200000000, -0.0005146100000000 ] - [ 0.0002517500000000, 0.0000406100000000, -0.0001699400000000 ] - [ -0.0001883900000000, -0.0005077900000000, 0.0000251300000000 ] - [ -0.0001524700000000, -0.0004884800000000, 0.0004604800000000 ] - [ -0.0008535900000000, 0.0018439100000000, 0.0012134000000000 ] - [ -0.0001805700000000, -0.0000180200000000, 0.0002295300000000 ] - [ -0.0008635800000000, 0.0012168400000000, -0.0009964800000000 ] - [ 0.0001907300000000, 0.0000119700000000, -0.0002194400000000 ] - [ -0.0001126200000000, -0.0001952800000000, -0.0001278500000000 ] - [ -0.0001934700000000, -0.0005861100000000, 0.0004217000000000 ] - [ -0.0003837200000000, 0.0006354800000000, 0.0001588200000000 ] - [ -0.0002455100000000, -0.0009304700000000, 0.0003738900000000 ] - [ 0.0038115400000000, 0.1009898000000000, -0.0012971500000000 ] - [ 0.0001847100000000, -0.0002733600000000, -0.0002769600000000 ] - [ 0.0005044100000000, 0.0004109700000000, -0.0003091600000000 ] - [ 0.0002798700000000, -0.0009049000000000, -0.0003309200000000 ] - [ -0.0035649000000000, 0.0099018700000000, 0.0035309200000000 ] - [ -0.0001482700000000, -0.0002448600000000, 0.0002724800000000 ] - [ 0.0004021200000000, -0.0005863200000000, -0.0001648900000000 ] - [ 0.0057318400000000, -0.0044962400000000, 0.0029723700000000 ] - [ -0.0003081500000000, -0.0004657800000000, -0.0000256600000000 ] - [ -0.0008230700000000, -0.0001155000000000, 0.0003568700000000 ] - [ 0.0000449100000000, -0.0008484200000000, -0.0001461200000000 ] - [ 0.0001273100000000, -0.0004649700000000, -0.0002634400000000 ] - [ 0.0001046500000000, -0.0011254300000000, 0.0003454900000000 ] - [ -0.0003219300000000, -0.0005055400000000, -0.0001032800000000 ] - [ -0.0005878800000000, -0.0002608300000000, 0.0006223900000000 ] - [ -0.0001460200000000, -0.0008816800000000, 0.0001376800000000 ] - [ 0.0003627300000000, -0.0002605300000000, -0.0004727500000000 ] - [ 0.0005318700000000, -0.0002638700000000, -0.0000131300000000 ] - [ 0.0003013600000000, -0.0002585400000000, -0.0001303500000000 ] - [ 0.0002167400000000, -0.0007116000000000, -0.0003028600000000 ] - [ -0.0005043500000000, -0.0003859300000000, 0.0001515200000000 ] - [ 0.0007298700000000, -0.0003861400000000, 0.0012939000000000 ] - [ 0.0072076900000000, -0.0039449000000000, -0.0039767500000000 ] - [ 0.0004051300000000, -0.0005557400000000, -0.0001834200000000 ] - [ 0.0031895500000000, -0.0040369100000000, -0.0068405100000000 ] - [ -0.0004038200000000, -0.0005605600000000, 0.0002464100000000 ] - [ 0.0001842900000000, 0.0001464000000000, -0.0001753800000000 ] - [ 0.0000655800000000, -0.0011034700000000, -0.0001253300000000 ] - [ -0.0001832500000000, 0.0004528100000000, 0.0003132700000000 ] - [ -0.0000037600000000, -0.0011471500000000, 0.0000859900000000 ] - [ 0.0001159700000000, -0.0002930700000000, -0.0002084700000000 ] - [ 0.0000315000000000, 0.0003018400000000, 0.0000738800000000 ] - [ -0.0001163500000000, 0.0000628600000000, -0.0007742400000000 ] - [ -0.0001067100000000, 0.0000455500000000, 0.0002614100000000 ] - [ 0.0001189000000000, -0.0002482200000000, 0.0003452200000000 ] - [ 0.0001792200000000, -0.0001491800000000, 0.0000078700000000 ] - [ 0.0002942100000000, 0.0009722700000000, 0.0007748900000000 ] - [ 0.0007571500000000, 0.0004833000000000, 0.0004149000000000 ] - [ -0.0022909000000000, -0.0026623000000000, 0.0002592500000000 ] - [ 0.0001286900000000, 0.0008886400000000, -0.0002843400000000 ] - [ -0.0004683900000000, 0.0005878100000000, -0.0006565700000000 ] - [ 0.0001266000000000, -0.0003849400000000, 0.0000425400000000 ] - [ 0.0167834100000000, -0.0199735100000000, 0.0200429500000000 ] - [ -0.0001433600000000, 0.0009322700000000, 0.0002619900000000 ] - [ 0.0166616400000000, -0.0202517000000000, -0.0182485300000000 ] - [ -0.0000211400000000, 0.0005639600000000, 0.0004710700000000 ] - [ -0.0194131300000000, -0.0330000700000000, 0.0186699200000000 ] - [ -0.0000026200000000, -0.0002474900000000, 0.0000057900000000 ] - [ 0.0013300100000000, -0.0009152600000000, -0.0024932100000000 ] - [ -0.0000183100000000, 0.0005127800000000, -0.0004356000000000 ] - [ 0.0003504200000000, -0.0009228200000000, 0.0004306700000000 ] - [ 0.0003802300000000, 0.0001488000000000, 0.0002609100000000 ] - [ -0.0002410600000000, 0.0009394300000000, -0.0004336600000000 ] - [ -0.0013599500000000, 0.0017449000000000, -0.0018581100000000 ] - [ -0.0012853600000000, 0.0018754900000000, 0.0014070200000000 ] - [ 0.0000318300000000, 0.0007540800000000, -0.0000640200000000 ] - [ 0.0000334700000000, 0.0011898800000000, -0.0001098700000000 ] - [ 0.0000876700000000, 0.0006251800000000, 0.0001594600000000 ] - [ -0.0004315200000000, -0.0009180300000000, -0.0004733900000000 ] - [ -0.0003869000000000, 0.0001594000000000, -0.0002615400000000 ] - [ 0.0004242800000000, 0.0005250100000000, 0.0006346700000000 ] - [ 0.0000643600000000, -0.0002276900000000, 0.0002728500000000 ] - [ -0.0000096400000000, 0.0003234300000000, -0.0000214600000000 ] - [ -0.0001064200000000, -0.0005366200000000, 0.0001680800000000 ] - [ -0.0003855200000000, -0.0012116300000000, -0.0002017900000000 ] - [ -0.0002532500000000, 0.0001313600000000, -0.0002234400000000 ] - [ -0.0001427100000000, -0.0009981000000000, 0.0002875100000000 ] - [ 0.0002284400000000, 0.0000994100000000, 0.0002174500000000 ] - [ -0.0209268500000000, -0.0210222800000000, -0.0166194000000000 ] - [ 0.0003846400000000, 0.0008648300000000, 0.0005656900000000 ] - [ 0.0001449700000000, 0.0008044000000000, -0.0000297900000000 ] - [ -0.0001491400000000, 0.0004059500000000, -0.0006690000000000 ] - [ 0.0001900200000000, -0.0004266700000000, -0.0010891600000000 ] - [ -0.0004647200000000, 0.0005875000000000, -0.0003729400000000 ] - [ -0.0001455900000000, 0.0010555500000000, 0.0001107700000000 ] - [ -0.0010368900000000, 0.0014252600000000, 0.0000992900000000 ] - [ -0.0009770300000000, 0.0008710000000000, 0.0007521700000000 ] - [ -0.0000584000000000, 0.0006585000000000, 0.0005950500000000 ] - [ 0.0003876100000000, -0.0004538000000000, -0.0000323200000000 ] - [ -0.0001753300000000, -0.0000848300000000, -0.0001506400000000 ] - [ 0.0000318100000000, 0.0010206500000000, 0.0006585600000000 ] - [ -0.0000399900000000, 0.0006751900000000, -0.0009355900000000 ] - [ 0.0004169800000000, -0.0001591200000000, 0.0002598400000000 ] - [ 0.0003820200000000, -0.0000111900000000, 0.0005774100000000 ] - [ -0.0006839300000000, -0.0027191500000000, 0.0019145100000000 ] - [ -0.0003811700000000, 0.0008648100000000, -0.0006007000000000 ] - [ -0.0010721100000000, -0.0007145200000000, -0.0012319800000000 ] - [ -0.0000009300000000, 0.0006738500000000, 0.0000383900000000 ] - [ -0.0001363200000000, 0.0003681700000000, -0.0001838300000000 ] - [ -0.0000175500000000, 0.0012190900000000, 0.0000248400000000 ] - [ -0.0003686500000000, -0.0000055200000000, -0.0005975200000000 ] - [ -0.0003386400000000, -0.0001129100000000, -0.0003020500000000 ] - [ 0.0002378200000000, -0.0001625800000000, 0.0007630900000000 ] - [ 0.0004240200000000, 0.0005060600000000, 0.0004337700000000 ]- atom: 35 displacement: [ -0.0017155401279773, 0.0000000000000000, 0.0098517471582100 ] forces: - [ 0.0003794700000000, -0.0006413000000000, 0.0030940200000000 ] - [ 0.0001511700000000, -0.0003923600000000, -0.0002859700000000 ] - [ -0.0002421900000000, 0.0002281500000000, 0.0002450300000000 ] - [ -0.0007421400000000, 0.0007692700000000, 0.0017785500000000 ] - [ -0.0001694900000000, 0.0001800300000000, -0.0018767100000000 ] - [ 0.0002411800000000, -0.0002316800000000, -0.0003290100000000 ] - [ 0.0002513400000000, 0.0003091400000000, -0.0001522800000000 ] - [ 0.0001959800000000, 0.0001420800000000, 0.0001402000000000 ] - [ -0.0002415700000000, -0.0005430400000000, 0.0011233700000000 ] - [ -0.0001489700000000, -0.0003958400000000, 0.0003257600000000 ] - [ -0.0002216700000000, 0.0003524500000000, 0.0000454700000000 ] - [ 0.0008484900000000, 0.0004457900000000, -0.0013046200000000 ] - [ 0.0001004100000000, 0.0006492400000000, -0.0002162000000000 ] - [ 0.0003306000000000, -0.0008539300000000, 0.0005732600000000 ] - [ 0.0018086400000000, -0.0020269100000000, 0.0032000400000000 ] - [ -0.0002596900000000, -0.0001694300000000, 0.0002798900000000 ] - [ 0.0001834500000000, -0.0005835900000000, -0.0001420200000000 ] - [ 0.0000608600000000, -0.0002272500000000, -0.0000542500000000 ] - [ 0.0001182600000000, -0.0002173300000000, 0.0013168200000000 ] - [ -0.0002247700000000, 0.0003517300000000, 0.0002732600000000 ] - [ -0.0004117800000000, -0.0007513800000000, -0.0015313800000000 ] - [ 0.0003459900000000, 0.0000236600000000, -0.0003951900000000 ] - [ 0.0003311700000000, 0.0003581800000000, 0.0004414600000000 ] - [ 0.0002461100000000, 0.0002681100000000, -0.0001936900000000 ] - [ -0.0000965200000000, -0.0003533400000000, 0.0005667900000000 ] - [ -0.0001539500000000, -0.0004871700000000, 0.0004231200000000 ] - [ -0.0007310500000000, -0.0005917100000000, -0.0012343000000000 ] - [ -0.0001459500000000, 0.0004976200000000, 0.0002020300000000 ] - [ 0.0008408600000000, 0.0003576600000000, 0.0004030700000000 ] - [ 0.0001399800000000, 0.0004497700000000, -0.0002518900000000 ] - [ -0.0003498800000000, 0.0000627200000000, 0.0002898200000000 ] - [ -0.0002839800000000, -0.0004372000000000, 0.0002907500000000 ] - [ -0.0002871200000000, -0.0003517200000000, 0.0008467300000000 ] - [ -0.0003249000000000, -0.0003415800000000, 0.0003245600000000 ] - [ 0.0160740900000000, 0.0019103400000000, -0.1005243900000000 ] - [ 0.0000836400000000, 0.0006963700000000, -0.0003158900000000 ] - [ 0.0002841900000000, -0.0003948500000000, 0.0005830500000000 ] - [ 0.0003680600000000, -0.0003017400000000, -0.0001753300000000 ] - [ -0.0080219400000000, 0.0044895000000000, 0.0059623400000000 ] - [ -0.0001090500000000, 0.0006864400000000, 0.0001324500000000 ] - [ 0.0005361200000000, 0.0004813700000000, -0.0006651900000000 ] - [ -0.0041767400000000, 0.0045385000000000, -0.0087754900000000 ] - [ -0.0002091400000000, 0.0006553700000000, 0.0001804200000000 ] - [ -0.0018854200000000, 0.0003714800000000, -0.0004961600000000 ] - [ 0.0002235900000000, -0.0005411700000000, 0.0000562600000000 ] - [ -0.0001651900000000, -0.0006711600000000, 0.0004703700000000 ] - [ -0.0000110300000000, -0.0007118900000000, 0.0003477600000000 ] - [ -0.0000966900000000, -0.0003435000000000, 0.0006590200000000 ] - [ -0.0001893800000000, -0.0007284600000000, 0.0007248500000000 ] - [ -0.0004924400000000, -0.0001338500000000, 0.0004929200000000 ] - [ 0.0010406600000000, 0.0004953300000000, -0.0020132100000000 ] - [ -0.0012362100000000, 0.0009195500000000, -0.0024104900000000 ] - [ 0.0005108000000000, -0.0003959100000000, 0.0002447500000000 ] - [ 0.0001997800000000, -0.0004013400000000, -0.0000031000000000 ] - [ 0.0001715100000000, 0.0015439200000000, -0.0000564000000000 ] - [ -0.0008214300000000, 0.0006300000000000, -0.0002288700000000 ] - [ 0.0031908900000000, -0.0021124400000000, -0.0082918100000000 ] - [ 0.0001846200000000, 0.0004647200000000, -0.0006150000000000 ] - [ -0.0023940300000000, 0.0067485200000000, 0.0041972700000000 ] - [ -0.0002663000000000, 0.0004003600000000, 0.0002879900000000 ] - [ 0.0003146200000000, -0.0005946100000000, 0.0005562900000000 ] - [ 0.0000814400000000, -0.0005241800000000, -0.0000938800000000 ] - [ -0.0002603400000000, -0.0007291300000000, 0.0008238800000000 ] - [ -0.0001469900000000, -0.0004758600000000, 0.0002482300000000 ] - [ -0.0000749100000000, 0.0001943400000000, -0.0005676700000000 ] - [ -0.0000328200000000, -0.0001118600000000, -0.0001694300000000 ] - [ -0.0000805600000000, -0.0000558500000000, -0.0003323800000000 ] - [ -0.0001870800000000, -0.0006266900000000, -0.0004436500000000 ] - [ 0.0000983600000000, -0.0003944600000000, -0.0001145900000000 ] - [ 0.0002001600000000, -0.0001909200000000, -0.0001976900000000 ] - [ 0.0001992100000000, 0.0000206500000000, 0.0006006400000000 ] - [ 0.0015725100000000, 0.0011674000000000, 0.0014673000000000 ] - [ 0.0008030200000000, -0.0012632600000000, -0.0024634700000000 ] - [ -0.0001280600000000, 0.0002751700000000, -0.0002427100000000 ] - [ -0.0002870700000000, 0.0001859700000000, -0.0005245900000000 ] - [ -0.0005949400000000, -0.0001611200000000, -0.0009475200000000 ] - [ 0.0143880700000000, -0.0145732600000000, 0.0272832300000000 ] - [ 0.0001711400000000, 0.0001931400000000, 0.0003415600000000 ] - [ -0.0205258200000000, 0.0201325100000000, 0.0330440800000000 ] - [ 0.0002731500000000, -0.0002042600000000, 0.0006450700000000 ] - [ -0.0199401300000000, -0.0246072700000000, 0.0221835300000000 ] - [ -0.0000092700000000, -0.0009578800000000, 0.0000550100000000 ] - [ 0.0017399100000000, 0.0005450600000000, -0.0012778000000000 ] - [ -0.0003532200000000, -0.0002655500000000, -0.0004985000000000 ] - [ 0.0001865300000000, -0.0000917300000000, -0.0003133600000000 ] - [ 0.0003855400000000, -0.0002781300000000, 0.0003414300000000 ] - [ -0.0003675300000000, -0.0000804400000000, -0.0000649700000000 ] - [ -0.0006338700000000, -0.0006201200000000, 0.0016301900000000 ] - [ 0.0014512200000000, -0.0003923000000000, 0.0023172500000000 ] - [ -0.0000073500000000, 0.0001430200000000, 0.0001597200000000 ] - [ 0.0000188600000000, 0.0008749200000000, -0.0001360500000000 ] - [ 0.0000772600000000, 0.0006939900000000, -0.0006341900000000 ] - [ -0.0001973200000000, -0.0002551100000000, -0.0011177900000000 ] - [ -0.0003827800000000, -0.0003090100000000, -0.0004472300000000 ] - [ 0.0002702500000000, 0.0000783700000000, 0.0003623300000000 ] - [ 0.0003529200000000, 0.0003469800000000, -0.0002918500000000 ] - [ -0.0000193000000000, -0.0000597800000000, -0.0000804500000000 ] - [ -0.0000075200000000, 0.0000079200000000, -0.0005736200000000 ] - [ 0.0000028100000000, -0.0002555400000000, -0.0005436800000000 ] - [ -0.0000792500000000, -0.0003553000000000, -0.0002242800000000 ] - [ -0.0000401200000000, -0.0003426600000000, -0.0006510600000000 ] - [ 0.0000857500000000, -0.0003586000000000, 0.0001536900000000 ] - [ 0.0154508800000000, 0.0135302100000000, 0.0167332600000000 ] - [ 0.0003739200000000, 0.0002103100000000, 0.0004354600000000 ] - [ -0.0003103700000000, -0.0000668600000000, -0.0002723800000000 ] - [ 0.0002161700000000, 0.0007046700000000, -0.0000664000000000 ] - [ -0.0000306300000000, 0.0006296100000000, -0.0010507800000000 ] - [ -0.0002274500000000, -0.0000036700000000, -0.0005776700000000 ] - [ -0.0002153000000000, 0.0004959400000000, 0.0006340500000000 ] - [ 0.0024989300000000, -0.0018918200000000, 0.0015389900000000 ] - [ -0.0014931800000000, 0.0015820000000000, 0.0018630500000000 ] - [ 0.0006969200000000, -0.0004773700000000, 0.0009283900000000 ] - [ -0.0007057700000000, -0.0017608600000000, 0.0008216200000000 ] - [ 0.0002094200000000, -0.0007151700000000, 0.0003836100000000 ] - [ -0.0006914600000000, -0.0013100100000000, -0.0010608000000000 ] - [ -0.0003534100000000, -0.0002649900000000, -0.0002576200000000 ] - [ 0.0003879900000000, -0.0001248700000000, 0.0000537200000000 ] - [ 0.0003737600000000, -0.0003297600000000, 0.0000340500000000 ] - [ 0.0003213500000000, -0.0017446200000000, 0.0021143800000000 ] - [ -0.0003724900000000, 0.0001758600000000, -0.0002759200000000 ] - [ 0.0013665600000000, 0.0002314300000000, 0.0022804500000000 ] - [ 0.0000127800000000, -0.0000776600000000, 0.0001078700000000 ] - [ 0.0000279600000000, 0.0009052000000000, -0.0005465200000000 ] - [ 0.0000278900000000, 0.0007836800000000, -0.0000805200000000 ] - [ -0.0003996300000000, -0.0001762700000000, -0.0006364400000000 ] - [ -0.0003649800000000, -0.0003711300000000, -0.0007015300000000 ] - [ 0.0002593900000000, 0.0000669500000000, -0.0000371400000000 ] - [ 0.0002929700000000, 0.0001303300000000, 0.0003891900000000 ]- atom: 35 displacement: [ 0.0017155401279773, 0.0000000000000000, -0.0098517471582100 ] forces: - [ -0.0000745400000000, -0.0002127300000000, -0.0036141400000000 ] - [ 0.0001519600000000, -0.0004618900000000, -0.0002641500000000 ] - [ -0.0002315100000000, 0.0002959900000000, 0.0002583500000000 ] - [ 0.0002668700000000, -0.0002434000000000, -0.0012749900000000 ] - [ 0.0006378000000000, -0.0007053200000000, 0.0013695200000000 ] - [ 0.0002318400000000, -0.0002924900000000, -0.0001762300000000 ] - [ 0.0002219300000000, 0.0002150800000000, -0.0003532800000000 ] - [ 0.0002769600000000, 0.0003821100000000, -0.0006455300000000 ] - [ -0.0000608600000000, -0.0003100600000000, -0.0005755900000000 ] - [ -0.0001545100000000, -0.0004582200000000, 0.0002222900000000 ] - [ -0.0000821600000000, 0.0005020800000000, 0.0005033600000000 ] - [ -0.0011519700000000, 0.0004050600000000, 0.0018497500000000 ] - [ 0.0002022300000000, 0.0002045600000000, -0.0003340600000000 ] - [ -0.0000245700000000, 0.0017071700000000, -0.0011233400000000 ] - [ -0.0022997900000000, 0.0015183900000000, -0.0027242300000000 ] - [ -0.0002139100000000, -0.0003546900000000, 0.0002236200000000 ] - [ 0.0001189400000000, -0.0002708000000000, -0.0004084500000000 ] - [ 0.0002427900000000, -0.0006270200000000, -0.0004965100000000 ] - [ -0.0005910800000000, 0.0007405100000000, -0.0008145700000000 ] - [ -0.0002486700000000, 0.0001724800000000, 0.0002300000000000 ] - [ 0.0008865500000000, 0.0002282100000000, 0.0010227200000000 ] - [ 0.0001267200000000, -0.0005475100000000, -0.0001099000000000 ] - [ 0.0001410100000000, 0.0001652800000000, -0.0009477800000000 ] - [ 0.0002270500000000, 0.0002561800000000, -0.0003120600000000 ] - [ -0.0002069200000000, -0.0005010100000000, -0.0000181500000000 ] - [ -0.0001495200000000, -0.0003666600000000, 0.0001247800000000 ] - [ 0.0004261500000000, 0.0014452500000000, 0.0017793200000000 ] - [ -0.0001577400000000, 0.0003565600000000, 0.0003462800000000 ] - [ -0.0005365200000000, 0.0004943000000000, -0.0009532500000000 ] - [ 0.0001630100000000, 0.0004043000000000, -0.0002982100000000 ] - [ -0.0001225200000000, -0.0005881900000000, 0.0002138800000000 ] - [ -0.0001900000000000, -0.0000875200000000, 0.0002130300000000 ] - [ -0.0004013000000000, -0.0003823100000000, -0.0003023900000000 ] - [ -0.0003646900000000, -0.0003915400000000, 0.0002209100000000 ] - [ -0.0158609700000000, -0.0016994500000000, 0.1000349700000000 ] - [ 0.0001266100000000, 0.0004775600000000, -0.0000471100000000 ] - [ 0.0004045500000000, -0.0003370000000000, -0.0011304600000000 ] - [ 0.0003207200000000, -0.0004313500000000, -0.0003724600000000 ] - [ 0.0078603700000000, -0.0032928100000000, -0.0056311600000000 ] - [ -0.0001017200000000, 0.0004881000000000, 0.0002278100000000 ] - [ 0.0001535200000000, 0.0002516700000000, 0.0001205500000000 ] - [ 0.0048589200000000, -0.0038037300000000, 0.0082209500000000 ] - [ -0.0004815000000000, 0.0000772500000000, 0.0003625100000000 ] - [ 0.0011895900000000, 0.0003620100000000, 0.0010396600000000 ] - [ -0.0000125600000000, -0.0006328500000000, -0.0004225000000000 ] - [ 0.0003753200000000, -0.0005011200000000, -0.0008334700000000 ] - [ -0.0002003300000000, -0.0004606500000000, 0.0000159200000000 ] - [ -0.0001151700000000, -0.0008289100000000, -0.0002982600000000 ] - [ -0.0004978800000000, -0.0000077400000000, -0.0001771900000000 ] - [ -0.0001980200000000, -0.0005989900000000, 0.0000502700000000 ] - [ -0.0008299200000000, 0.0006790900000000, 0.0016511700000000 ] - [ 0.0014458700000000, 0.0002534800000000, 0.0020467800000000 ] - [ 0.0001791300000000, -0.0003383600000000, -0.0007942500000000 ] - [ 0.0004893000000000, -0.0003312700000000, -0.0005416800000000 ] - [ -0.0003809800000000, -0.0003671600000000, 0.0004165400000000 ] - [ 0.0006078900000000, 0.0005473500000000, 0.0005890200000000 ] - [ -0.0025095700000000, 0.0028461800000000, 0.0077459900000000 ] - [ 0.0005048400000000, 0.0002676500000000, 0.0000703600000000 ] - [ 0.0016810100000000, -0.0060524400000000, -0.0036639300000000 ] - [ -0.0004237700000000, 0.0003320700000000, 0.0002557400000000 ] - [ -0.0001049000000000, -0.0005799500000000, -0.0009207400000000 ] - [ 0.0001292600000000, -0.0006493800000000, -0.0002710500000000 ] - [ 0.0000468500000000, -0.0004423300000000, -0.0004617800000000 ] - [ -0.0000646100000000, -0.0006975800000000, 0.0001139000000000 ] - [ 0.0000732200000000, -0.0002742900000000, 0.0005659100000000 ] - [ 0.0000328100000000, 0.0000302900000000, 0.0001682500000000 ] - [ -0.0001156900000000, -0.0005508700000000, -0.0001177400000000 ] - [ -0.0000072200000000, 0.0000195300000000, -0.0000071700000000 ] - [ 0.0000961100000000, -0.0002116400000000, 0.0005637700000000 ] - [ -0.0000056700000000, -0.0004162900000000, 0.0006456700000000 ] - [ 0.0005659100000000, 0.0004666300000000, 0.0001604000000000 ] - [ -0.0008070100000000, -0.0006804400000000, -0.0007039200000000 ] - [ -0.0010025200000000, 0.0018768500000000, 0.0020203500000000 ] - [ -0.0000672600000000, 0.0003318100000000, -0.0002081800000000 ] - [ -0.0002693200000000, 0.0000979200000000, -0.0004948600000000 ] - [ 0.0000364100000000, 0.0004432800000000, -0.0000736600000000 ] - [ -0.0137905900000000, 0.0148162300000000, -0.0266594200000000 ] - [ 0.0000232700000000, 0.0004138800000000, 0.0001072100000000 ] - [ 0.0203282400000000, -0.0196120400000000, -0.0314641100000000 ] - [ 0.0002828000000000, -0.0000799500000000, 0.0003725500000000 ] - [ 0.0206102800000000, 0.0236537500000000, -0.0225841300000000 ] - [ 0.0000089000000000, -0.0007682200000000, -0.0000562600000000 ] - [ -0.0022889400000000, -0.0008309700000000, 0.0002504500000000 ] - [ -0.0002031200000000, -0.0000185200000000, -0.0005211600000000 ] - [ 0.0005779800000000, -0.0003953000000000, 0.0010751200000000 ] - [ 0.0003802800000000, -0.0002096500000000, 0.0004202700000000 ] - [ -0.0003988800000000, 0.0005681700000000, -0.0006986200000000 ] - [ -0.0001278900000000, 0.0011012000000000, -0.0023908100000000 ] - [ -0.0014497100000000, 0.0004730300000000, -0.0023187400000000 ] - [ 0.0000067800000000, -0.0000610300000000, -0.0001604000000000 ] - [ -0.0000194100000000, 0.0008510800000000, 0.0001356000000000 ] - [ -0.0000767500000000, 0.0010301200000000, 0.0006333600000000 ] - [ -0.0005678000000000, -0.0002339500000000, 0.0003543000000000 ] - [ -0.0003835200000000, -0.0001789500000000, -0.0003165100000000 ] - [ 0.0002854600000000, 0.0002055500000000, 0.0006551000000000 ] - [ 0.0002015900000000, -0.0000648600000000, 0.0013106000000000 ] - [ 0.0000190200000000, -0.0000218000000000, 0.0000790600000000 ] - [ 0.0000060400000000, -0.0000905400000000, 0.0005733200000000 ] - [ -0.0001975000000000, -0.0003515900000000, 0.0000934600000000 ] - [ -0.0001159800000000, -0.0002515500000000, -0.0002261000000000 ] - [ 0.0002362100000000, -0.0002633300000000, 0.0011012800000000 ] - [ 0.0001088200000000, -0.0002484200000000, 0.0002950300000000 ] - [ -0.0149739300000000, -0.0132858800000000, -0.0159947500000000 ] - [ 0.0003919500000000, 0.0002773700000000, 0.0003262700000000 ] - [ 0.0001151100000000, 0.0006738600000000, -0.0001786300000000 ] - [ -0.0004094200000000, -0.0000984000000000, -0.0003839900000000 ] - [ -0.0005232800000000, -0.0003424300000000, 0.0000274500000000 ] - [ -0.0003287800000000, 0.0002874800000000, -0.0004418700000000 ] - [ 0.0004102200000000, 0.0001102400000000, -0.0001849300000000 ] - [ -0.0023055700000000, 0.0025002600000000, -0.0010895900000000 ] - [ 0.0020511700000000, -0.0018674200000000, -0.0008451400000000 ] - [ -0.0001420800000000, 0.0001945000000000, 0.0000897200000000 ] - [ 0.0007056600000000, 0.0000363100000000, -0.0008216600000000 ] - [ -0.0002078900000000, -0.0010102400000000, -0.0003863300000000 ] - [ 0.0001370300000000, 0.0010207000000000, 0.0000342500000000 ] - [ -0.0002032900000000, -0.0000195600000000, -0.0007611900000000 ] - [ 0.0003776600000000, -0.0003619400000000, 0.0007075500000000 ] - [ 0.0003925700000000, -0.0001576300000000, 0.0007289700000000 ] - [ -0.0010893500000000, 0.0022338100000000, -0.0028771800000000 ] - [ -0.0003939800000000, 0.0003119300000000, -0.0004877600000000 ] - [ -0.0013616700000000, -0.0001527400000000, -0.0022789900000000 ] - [ -0.0000131200000000, 0.0001590400000000, -0.0001084700000000 ] - [ -0.0000267900000000, 0.0008210400000000, 0.0005466300000000 ] - [ -0.0000282400000000, 0.0009420300000000, 0.0000799100000000 ] - [ -0.0003672700000000, -0.0003123200000000, -0.0001264000000000 ] - [ -0.0004012300000000, -0.0001171900000000, -0.0000625200000000 ] - [ 0.0002958700000000, 0.0002173900000000, 0.0010540300000000 ] - [ 0.0002624100000000, 0.0001531800000000, 0.0006282700000000 ]- atom: 65 displacement: [ 0.0099999984203223, 0.0000000000000000, -0.0000056208141689 ] forces: - [ 0.0006313400000000, -0.0006009500000000, 0.0000768600000000 ] - [ 0.0001877700000000, -0.0004328100000000, -0.0002715800000000 ] - [ -0.0002380900000000, -0.0001357200000000, -0.0000042500000000 ] - [ -0.0002597800000000, 0.0004108700000000, 0.0002088700000000 ] - [ 0.0001973600000000, -0.0002401400000000, -0.0002603500000000 ] - [ 0.0002137400000000, -0.0002576800000000, -0.0002324400000000 ] - [ 0.0002365100000000, 0.0006595300000000, -0.0005089800000000 ] - [ 0.0002145200000000, 0.0001134500000000, -0.0002951800000000 ] - [ 0.0003304500000000, -0.0002666300000000, 0.0006163000000000 ] - [ -0.0001154700000000, -0.0004217200000000, 0.0002775300000000 ] - [ -0.0000678500000000, 0.0003935200000000, 0.0002566200000000 ] - [ -0.0001339800000000, 0.0004407800000000, 0.0002716100000000 ] - [ 0.0002345600000000, 0.0004603700000000, -0.0002910600000000 ] - [ 0.0001691000000000, 0.0004131400000000, -0.0002776500000000 ] - [ -0.0002761300000000, -0.0002844500000000, 0.0002431300000000 ] - [ -0.0002596000000000, -0.0002665900000000, 0.0002714500000000 ] - [ -0.0008864100000000, -0.0004951000000000, -0.0002180600000000 ] - [ 0.0001425900000000, -0.0004211800000000, -0.0002711000000000 ] - [ 0.0023077500000000, -0.0001976600000000, -0.0009693900000000 ] - [ -0.0002361800000000, 0.0002633000000000, 0.0002493000000000 ] - [ 0.0004369100000000, -0.0003957700000000, -0.0007082300000000 ] - [ 0.0002389000000000, -0.0002585200000000, -0.0002530700000000 ] - [ 0.0026900500000000, 0.0007165500000000, -0.0013913800000000 ] - [ 0.0002369100000000, 0.0002605600000000, -0.0002547200000000 ] - [ -0.0011892800000000, -0.0003572700000000, 0.0003305400000000 ] - [ -0.0001605900000000, -0.0004332800000000, 0.0002781200000000 ] - [ -0.0003098700000000, 0.0005775600000000, -0.0001239900000000 ] - [ -0.0001611900000000, 0.0004225800000000, 0.0002704700000000 ] - [ -0.0000063900000000, 0.0002759300000000, -0.0006742900000000 ] - [ 0.0001421400000000, 0.0004312200000000, -0.0002788200000000 ] - [ -0.0000345600000000, -0.0001268000000000, -0.0002032700000000 ] - [ -0.0002342300000000, -0.0002659500000000, 0.0002509100000000 ] - [ -0.0011126700000000, -0.0007552500000000, 0.0011244300000000 ] - [ -0.0005416900000000, -0.0001907100000000, 0.0000947600000000 ] - [ 0.0002836800000000, 0.0004698400000000, -0.0002241700000000 ] - [ 0.0001605200000000, 0.0005552400000000, -0.0002038800000000 ] - [ -0.0004237400000000, 0.0000237100000000, 0.0005831900000000 ] - [ 0.0001481500000000, -0.0005414800000000, -0.0004471600000000 ] - [ 0.0000729200000000, 0.0007028400000000, 0.0001362700000000 ] - [ -0.0000502300000000, 0.0006181100000000, 0.0001565400000000 ] - [ 0.0003163700000000, 0.0003135000000000, -0.0003194900000000 ] - [ 0.0002509000000000, 0.0004261600000000, -0.0003586600000000 ] - [ -0.0003727100000000, 0.0004201200000000, 0.0002240300000000 ] - [ -0.0004378900000000, 0.0003072900000000, 0.0001851400000000 ] - [ 0.0023928000000000, -0.0018739200000000, 0.0016869100000000 ] - [ 0.0001465900000000, -0.0005552600000000, -0.0001784900000000 ] - [ 0.0021938100000000, 0.0006943100000000, 0.0020534500000000 ] - [ -0.0000622600000000, -0.0006191800000000, 0.0001785600000000 ] - [ 0.0201298600000000, 0.0190557000000000, 0.0169892500000000 ] - [ -0.0003456900000000, -0.0003629200000000, 0.0002800300000000 ] - [ -0.0001569200000000, 0.0006939400000000, -0.0002319900000000 ] - [ 0.0000741700000000, 0.0005962000000000, -0.0002053300000000 ] - [ 0.0210566000000000, -0.0203669300000000, 0.0170029200000000 ] - [ 0.0003447500000000, -0.0003698400000000, -0.0002600600000000 ] - [ -0.0003672200000000, 0.0004818600000000, 0.0001282200000000 ] - [ -0.0001364800000000, 0.0005768000000000, 0.0001556100000000 ] - [ 0.0004241800000000, 0.0003536200000000, -0.0001969900000000 ] - [ 0.0003532300000000, 0.0003727800000000, -0.0002772700000000 ] - [ -0.0002670900000000, 0.0003786800000000, 0.0003448900000000 ] - [ -0.0003364600000000, 0.0003593000000000, 0.0002654700000000 ] - [ -0.0020898100000000, -0.0016631800000000, 0.0008234100000000 ] - [ 0.0001006700000000, -0.0005885300000000, -0.0001671200000000 ] - [ -0.0022984500000000, 0.0004827000000000, 0.0011784200000000 ] - [ -0.0001096400000000, -0.0005863200000000, 0.0001913100000000 ] - [ -0.0604112500000000, 0.0005726900000000, -0.0400602800000000 ] - [ 0.0000075500000000, -0.0000403800000000, -0.0000013200000000 ] - [ -0.0014889200000000, 0.0003243300000000, -0.0002694200000000 ] - [ -0.0001106000000000, -0.0003085900000000, -0.0002366500000000 ] - [ -0.0012872600000000, -0.0009158200000000, 0.0001667600000000 ] - [ 0.0000843400000000, -0.0002984700000000, 0.0002115900000000 ] - [ 0.0004268600000000, 0.0001680500000000, 0.0004149500000000 ] - [ 0.0003937400000000, 0.0002657900000000, 0.0004215400000000 ] - [ -0.0003470200000000, 0.0001508500000000, -0.0003377500000000 ] - [ -0.0001125400000000, 0.0003057900000000, -0.0002273400000000 ] - [ -0.0003322600000000, -0.0002088400000000, -0.0009176100000000 ] - [ -0.0003124600000000, 0.0002282500000000, -0.0007081800000000 ] - [ -0.0001532100000000, 0.0004565600000000, 0.0001115400000000 ] - [ 0.0000823800000000, 0.0003012600000000, 0.0002212500000000 ] - [ 0.0002701400000000, -0.0002349900000000, 0.0006643700000000 ] - [ 0.0002399700000000, -0.0000813700000000, 0.0005672900000000 ] - [ -0.0000336700000000, -0.0008627800000000, -0.0000026500000000 ] - [ -0.0000426300000000, -0.0008625900000000, 0.0000322700000000 ] - [ -0.0002868000000000, -0.0000492300000000, -0.0003561900000000 ] - [ -0.0003163700000000, -0.0002024600000000, -0.0004523900000000 ] - [ 0.0017334800000000, 0.0012722400000000, -0.0003096900000000 ] - [ 0.0004506000000000, -0.0002152800000000, 0.0003546100000000 ] - [ -0.0003379700000000, 0.0003188600000000, -0.0003472200000000 ] - [ -0.0003716800000000, 0.0002221600000000, -0.0003412500000000 ] - [ -0.0001217300000000, 0.0000403100000000, 0.0000558100000000 ] - [ -0.0000058600000000, 0.0000407900000000, -0.0000037300000000 ] - [ -0.0009071700000000, 0.0008636000000000, 0.0000003500000000 ] - [ -0.0000538000000000, 0.0008621500000000, -0.0000639200000000 ] - [ 0.0009594500000000, -0.0017466500000000, -0.0010685200000000 ] - [ -0.0003144600000000, -0.0002729000000000, -0.0004082400000000 ] - [ 0.0002258800000000, 0.0004930900000000, 0.0001035600000000 ] - [ 0.0002447800000000, 0.0000566500000000, 0.0003117000000000 ] - [ 0.0006594200000000, -0.0000402700000000, 0.0003086400000000 ] - [ 0.0006592200000000, -0.0000389600000000, 0.0000554400000000 ] - [ 0.0006751800000000, -0.0005778100000000, -0.0004341400000000 ] - [ -0.0000541100000000, -0.0003006600000000, -0.0002153500000000 ] - [ 0.0008693400000000, -0.0000282100000000, 0.0000132600000000 ] - [ 0.0001410400000000, -0.0003062200000000, 0.0002333200000000 ] - [ 0.0003467300000000, 0.0002369400000000, 0.0004676500000000 ] - [ 0.0003751600000000, 0.0002588200000000, 0.0003888700000000 ] - [ 0.0000143500000000, 0.0002838700000000, -0.0001119500000000 ] - [ -0.0000691500000000, 0.0003248900000000, -0.0001833300000000 ] - [ 0.0036313500000000, -0.0005772200000000, 0.0032302800000000 ] - [ -0.0002761600000000, 0.0001417100000000, -0.0005121300000000 ] - [ 0.0002099500000000, 0.0003222000000000, 0.0003368600000000 ] - [ 0.0001257600000000, 0.0002822900000000, 0.0002653000000000 ] - [ 0.0005946700000000, -0.0003419900000000, 0.0002210300000000 ] - [ 0.0002826800000000, -0.0001424700000000, 0.0005173700000000 ] - [ 0.0001440800000000, -0.0008632900000000, 0.0000984300000000 ] - [ 0.0000053100000000, -0.0008627200000000, 0.0000113900000000 ] - [ 0.0000385300000000, 0.0000561300000000, -0.0007958500000000 ] - [ -0.0002730700000000, -0.0001410900000000, -0.0005014600000000 ] - [ 0.0031249700000000, 0.0048387100000000, -0.0003689200000000 ] - [ 0.0003859900000000, -0.0002398500000000, 0.0003601700000000 ] - [ -0.0004194100000000, 0.0002511500000000, -0.0002955000000000 ] - [ -0.0003901500000000, 0.0002291600000000, -0.0003739900000000 ] - [ 0.0000834900000000, 0.0000407400000000, 0.0001615500000000 ] - [ 0.0000525500000000, 0.0000401100000000, 0.0000510100000000 ] - [ 0.0014118100000000, 0.0008632400000000, -0.0005344700000000 ] - [ -0.0000038800000000, 0.0008629800000000, -0.0000021500000000 ] - [ 0.0023794300000000, -0.0053708600000000, -0.0011451900000000 ] - [ -0.0003798600000000, -0.0002480500000000, -0.0004025300000000 ] - [ 0.0042223100000000, 0.0008711100000000, 0.0042981000000000 ] - [ 0.0002797300000000, 0.0001422300000000, 0.0005069300000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002221800000000, 0.0021137600000000, -0.0021871600000000 ] - [ 0.0001288700000000, -0.0007730800000000, -0.0003746100000000 ] - [ -0.0004256500000000, -0.0001672600000000, -0.0000790000000000 ] - [ -0.0001455800000000, -0.0000727200000000, 0.0004250500000000 ] - [ 0.0002305200000000, -0.0002683700000000, -0.0001102200000000 ] - [ 0.0002763900000000, -0.0003672900000000, -0.0003952200000000 ] - [ 0.0004256500000000, -0.0001672600000000, 0.0000790000000000 ] - [ 0.0001455800000000, -0.0000727200000000, -0.0004250500000000 ] - [ -0.0002221800000000, 0.0021137600000000, 0.0021871600000000 ] - [ -0.0001288700000000, -0.0007730800000000, 0.0003746100000000 ] - [ -0.0000116400000000, 0.0004637900000000, -0.0001851200000000 ] - [ -0.0001578200000000, 0.0002666900000000, 0.0003847300000000 ] - [ 0.0000116400000000, 0.0004637900000000, 0.0001851200000000 ] - [ 0.0001578200000000, 0.0002666900000000, -0.0003847300000000 ] - [ -0.0002305200000000, -0.0002683700000000, 0.0001102200000000 ] - [ -0.0002763900000000, -0.0003672900000000, 0.0003952200000000 ] - [ 0.0001751500000000, 0.0001039000000000, -0.0008592600000000 ] - [ 0.0001306600000000, -0.0007376800000000, -0.0002046700000000 ] - [ -0.0007849100000000, 0.0014754500000000, 0.0008295100000000 ] - [ -0.0002866400000000, -0.0000129900000000, 0.0002398400000000 ] - [ 0.0000611900000000, 0.0002448800000000, -0.0005184100000000 ] - [ 0.0002197900000000, -0.0004463600000000, -0.0002363500000000 ] - [ 0.0007849100000000, 0.0014754500000000, -0.0008295100000000 ] - [ 0.0002866400000000, -0.0000129900000000, -0.0002398400000000 ] - [ -0.0001751500000000, 0.0001039000000000, 0.0008592600000000 ] - [ -0.0001306600000000, -0.0007376800000000, 0.0002046700000000 ] - [ -0.0001367300000000, 0.0006046600000000, 0.0004672800000000 ] - [ -0.0001490300000000, 0.0002486300000000, 0.0002185300000000 ] - [ 0.0001367300000000, 0.0006046600000000, -0.0004672800000000 ] - [ 0.0001490300000000, 0.0002486300000000, -0.0002185300000000 ] - [ -0.0000611900000000, 0.0002448800000000, 0.0005184100000000 ] - [ -0.0002197900000000, -0.0004463600000000, 0.0002363500000000 ] - [ -0.0006366400000000, -0.0007797500000000, 0.0012401600000000 ] - [ -0.0003342400000000, -0.0011471500000000, 0.0001174400000000 ] - [ 0.0000866100000000, 0.0008400600000000, 0.0000571800000000 ] - [ 0.0001389100000000, 0.0002435300000000, -0.0002449600000000 ] - [ 0.0006366400000000, -0.0007797500000000, -0.0012401600000000 ] - [ 0.0003342400000000, -0.0011471500000000, -0.0001174400000000 ] - [ -0.0000866100000000, 0.0008400600000000, -0.0000571800000000 ] - [ -0.0001389100000000, 0.0002435300000000, 0.0002449600000000 ] - [ 0.0003135900000000, 0.0003529200000000, -0.0003744900000000 ] - [ 0.0004739600000000, 0.0000161000000000, -0.0001377500000000 ] - [ -0.0003135900000000, 0.0003529200000000, 0.0003744900000000 ] - [ -0.0004739600000000, 0.0000161000000000, 0.0001377500000000 ] - [ -0.0002843200000000, -0.0024177900000000, 0.0001933000000000 ] - [ 0.0001977500000000, -0.0013013400000000, -0.0002643500000000 ] - [ 0.0002843200000000, -0.0024177900000000, -0.0001933000000000 ] - [ -0.0001977500000000, -0.0013013400000000, 0.0002643500000000 ] - [ 0.0203697000000000, 0.0317159300000000, 0.0207640400000000 ] - [ -0.0002987300000000, -0.0009828700000000, 0.0003569500000000 ] - [ 0.0000097700000000, 0.0010819700000000, -0.0001454700000000 ] - [ 0.0001567800000000, 0.0002213800000000, -0.0001889200000000 ] - [ -0.0203697000000000, 0.0317159300000000, -0.0207640400000000 ] - [ 0.0002987300000000, -0.0009828700000000, -0.0003569500000000 ] - [ -0.0000097700000000, 0.0010819700000000, 0.0001454700000000 ] - [ -0.0001567800000000, 0.0002213800000000, 0.0001889200000000 ] - [ 0.0001832800000000, 0.0010264700000000, -0.0002175300000000 ] - [ 0.0004076600000000, -0.0000341300000000, -0.0002378100000000 ] - [ -0.0001832800000000, 0.0010264700000000, 0.0002175300000000 ] - [ -0.0004076600000000, -0.0000341300000000, 0.0002378100000000 ] - [ -0.0007088700000000, 0.0001752100000000, -0.0005188400000000 ] - [ 0.0000814800000000, -0.0012205500000000, -0.0000611400000000 ] - [ 0.0007088700000000, 0.0001752100000000, 0.0005188400000000 ] - [ -0.0000814800000000, -0.0012205500000000, 0.0000611400000000 ] - [ 0.0000000000000000, -0.0796394100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004015400000000, 0.0000000000000000 ] - [ -0.0000944700000000, 0.0022186100000000, 0.0038143500000000 ] - [ -0.0002462000000000, 0.0001464400000000, -0.0003143600000000 ] - [ 0.0000944700000000, 0.0022186100000000, -0.0038143500000000 ] - [ 0.0002462000000000, 0.0001464400000000, 0.0003143600000000 ] - [ 0.0002979600000000, 0.0000848600000000, 0.0003099400000000 ] - [ 0.0003881800000000, 0.0004806600000000, 0.0004820500000000 ] - [ -0.0003153500000000, -0.0001354300000000, 0.0001587500000000 ] - [ 0.0000012300000000, 0.0005925300000000, -0.0002702000000000 ] - [ -0.0006167200000000, 0.0006958100000000, -0.0002528500000000 ] - [ -0.0002835800000000, 0.0006005700000000, -0.0007217900000000 ] - [ 0.0003153500000000, -0.0001354300000000, -0.0001587500000000 ] - [ -0.0000012300000000, 0.0005925300000000, 0.0002702000000000 ] - [ 0.0000906800000000, 0.0000310600000000, 0.0000061600000000 ] - [ 0.0002596700000000, 0.0000743400000000, 0.0007310700000000 ] - [ 0.0000000000000000, -0.0009173900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006168800000000, 0.0000000000000000 ] - [ -0.0000906800000000, 0.0000310600000000, -0.0000061600000000 ] - [ -0.0002596700000000, 0.0000743400000000, -0.0007310700000000 ] - [ 0.0020687100000000, 0.0006540000000000, -0.0000405400000000 ] - [ 0.0004152100000000, 0.0002771200000000, 0.0002227400000000 ] - [ -0.0002979600000000, 0.0000848600000000, -0.0003099400000000 ] - [ -0.0003881800000000, 0.0004806600000000, -0.0004820500000000 ] - [ 0.0000000000000000, -0.0004582100000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003190700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0016175900000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0015536700000000, 0.0000000000000000 ] - [ -0.0020687100000000, 0.0006540000000000, 0.0000405400000000 ] - [ -0.0004152100000000, 0.0002771200000000, -0.0002227400000000 ] - [ 0.0006167200000000, 0.0006958100000000, 0.0002528500000000 ] - [ 0.0002835800000000, 0.0006005700000000, 0.0007217900000000 ] - [ 0.0000000000000000, 0.0007348400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007369600000000, 0.0000000000000000 ] - [ -0.0000280000000000, -0.0005287300000000, -0.0006247900000000 ] - [ -0.0002719600000000, 0.0001545000000000, -0.0000964100000000 ] - [ 0.0000280000000000, -0.0005287300000000, 0.0006247900000000 ] - [ 0.0002719600000000, 0.0001545000000000, 0.0000964100000000 ] - [ 0.0003413900000000, -0.0000810800000000, 0.0003131200000000 ] - [ 0.0003888000000000, 0.0005139700000000, 0.0004677800000000 ] - [ -0.0002185700000000, 0.0001279300000000, -0.0004273400000000 ] - [ 0.0000062200000000, 0.0005454500000000, -0.0001338500000000 ] - [ -0.0016083500000000, -0.0010395300000000, -0.0020252800000000 ] - [ -0.0004770300000000, 0.0006178900000000, -0.0004921700000000 ] - [ 0.0002185700000000, 0.0001279300000000, 0.0004273400000000 ] - [ -0.0000062200000000, 0.0005454500000000, 0.0001338500000000 ] - [ 0.0004359000000000, -0.0006828100000000, 0.0005142100000000 ] - [ 0.0001458700000000, 0.0001903600000000, 0.0004906500000000 ] - [ 0.0000000000000000, -0.0012071800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0005974600000000, 0.0000000000000000 ] - [ -0.0004359000000000, -0.0006828100000000, -0.0005142100000000 ] - [ -0.0001458700000000, 0.0001903600000000, -0.0004906500000000 ] - [ 0.0041492300000000, 0.0020397500000000, 0.0004806100000000 ] - [ 0.0003687200000000, 0.0002253700000000, 0.0002359600000000 ] - [ -0.0003413900000000, -0.0000810800000000, -0.0003131200000000 ] - [ -0.0003888000000000, 0.0005139700000000, -0.0004677800000000 ] - [ 0.0000000000000000, 0.0001364000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001003200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000029700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0012998500000000, 0.0000000000000000 ] - [ -0.0041492300000000, 0.0020397500000000, -0.0004806100000000 ] - [ -0.0003687200000000, 0.0002253700000000, -0.0002359600000000 ] - [ 0.0016083500000000, -0.0010395300000000, 0.0020252800000000 ] - [ 0.0004770300000000, 0.0006178900000000, 0.0004921700000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000790800000000, -0.0028829100000000, 0.0015520700000000 ] - [ 0.0001743000000000, -0.0000818700000000, -0.0001725800000000 ] - [ -0.0000480200000000, 0.0006906900000000, 0.0005849800000000 ] - [ -0.0003261400000000, 0.0005954500000000, 0.0000820700000000 ] - [ 0.0002424500000000, -0.0002548300000000, -0.0003955100000000 ] - [ 0.0001967300000000, -0.0001572100000000, -0.0001110700000000 ] - [ 0.0000480200000000, 0.0006906900000000, -0.0005849800000000 ] - [ 0.0003261400000000, 0.0005954500000000, -0.0000820700000000 ] - [ -0.0000790800000000, -0.0028829100000000, -0.0015520700000000 ] - [ -0.0001743000000000, -0.0000818700000000, 0.0001725800000000 ] - [ -0.0002915500000000, 0.0003900800000000, 0.0007319300000000 ] - [ -0.0001454500000000, 0.0005872000000000, 0.0001634900000000 ] - [ 0.0002915500000000, 0.0003900800000000, -0.0007319300000000 ] - [ 0.0001454500000000, 0.0005872000000000, -0.0001634900000000 ] - [ -0.0002424500000000, -0.0002548300000000, 0.0003955100000000 ] - [ -0.0001967300000000, -0.0001572100000000, 0.0001110700000000 ] - [ 0.0001274600000000, -0.0009594100000000, 0.0003123700000000 ] - [ 0.0001724800000000, -0.0001174700000000, -0.0003424100000000 ] - [ 0.0003004700000000, -0.0009425600000000, -0.0003152300000000 ] - [ -0.0001867300000000, 0.0005362900000000, 0.0002665000000000 ] - [ 0.0004135900000000, -0.0007696700000000, 0.0000099900000000 ] - [ 0.0002534100000000, -0.0000783600000000, -0.0002697000000000 ] - [ -0.0003004700000000, -0.0009425600000000, 0.0003152300000000 ] - [ 0.0001867300000000, 0.0005362900000000, -0.0002665000000000 ] - [ -0.0001274600000000, -0.0009594100000000, -0.0003123700000000 ] - [ -0.0001724800000000, -0.0001174700000000, 0.0003424100000000 ] - [ -0.0001667200000000, 0.0002515600000000, 0.0000783100000000 ] - [ -0.0001542100000000, 0.0006048800000000, 0.0003290700000000 ] - [ 0.0001667200000000, 0.0002515600000000, -0.0000783100000000 ] - [ 0.0001542100000000, 0.0006048800000000, -0.0003290700000000 ] - [ -0.0004135900000000, -0.0007696700000000, -0.0000099900000000 ] - [ -0.0002534100000000, -0.0000783600000000, 0.0002697000000000 ] - [ -0.0000540400000000, 0.0000498200000000, -0.0006919600000000 ] - [ -0.0003547500000000, 0.0004121900000000, 0.0004250100000000 ] - [ 0.0001231300000000, 0.0003370100000000, -0.0004136900000000 ] - [ 0.0000718800000000, 0.0009292600000000, -0.0001138400000000 ] - [ 0.0000540400000000, 0.0000498200000000, 0.0006919600000000 ] - [ 0.0003547500000000, 0.0004121900000000, -0.0004250100000000 ] - [ -0.0001231300000000, 0.0003370100000000, 0.0004136900000000 ] - [ -0.0000718800000000, 0.0009292600000000, 0.0001138400000000 ] - [ 0.0003767200000000, 0.0003789600000000, -0.0001666100000000 ] - [ 0.0002172200000000, 0.0007154800000000, -0.0004029700000000 ] - [ -0.0003767200000000, 0.0003789600000000, 0.0001666100000000 ] - [ -0.0002172200000000, 0.0007154800000000, 0.0004029700000000 ] - [ 0.0004965900000000, 0.0012443500000000, -0.0005537500000000 ] - [ 0.0000136800000000, 0.0001246300000000, -0.0000934300000000 ] - [ -0.0004965900000000, 0.0012443500000000, 0.0005537500000000 ] - [ -0.0000136800000000, 0.0001246300000000, 0.0000934300000000 ] - [ -0.0217484700000000, -0.0328732900000000, -0.0209073500000000 ] - [ -0.0003908900000000, 0.0002482200000000, 0.0001832500000000 ] - [ 0.0002006000000000, 0.0000918200000000, -0.0002136000000000 ] - [ 0.0000534800000000, 0.0009514800000000, -0.0001699900000000 ] - [ 0.0217484700000000, -0.0328732900000000, 0.0209073500000000 ] - [ 0.0003908900000000, 0.0002482200000000, -0.0001832500000000 ] - [ -0.0002006000000000, 0.0000918200000000, 0.0002136000000000 ] - [ -0.0000534800000000, 0.0009514800000000, 0.0001699900000000 ] - [ 0.0005050900000000, -0.0002912400000000, -0.0003237900000000 ] - [ 0.0002823900000000, 0.0007652800000000, -0.0003030600000000 ] - [ -0.0005050900000000, -0.0002912400000000, 0.0003237900000000 ] - [ -0.0002823900000000, 0.0007652800000000, 0.0003030600000000 ] - [ 0.0009212500000000, -0.0013332500000000, 0.0001501500000000 ] - [ 0.0001291800000000, 0.0000449600000000, -0.0002976900000000 ] - [ -0.0009212500000000, -0.0013332500000000, -0.0001501500000000 ] - [ -0.0001291800000000, 0.0000449600000000, 0.0002976900000000 ] - [ 0.0000000000000000, 0.0802718300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004802000000000, 0.0000000000000000 ] - [ -0.0000942200000000, -0.0028423400000000, -0.0043039600000000 ] - [ 0.0000508700000000, -0.0007514800000000, -0.0001342000000000 ] - [ 0.0000942200000000, -0.0028423400000000, 0.0043039600000000 ] - [ -0.0000508700000000, -0.0007514800000000, 0.0001342000000000 ] - [ 0.0004669100000000, 0.0004037600000000, 0.0004528600000000 ] - [ 0.0003768500000000, 0.0000079100000000, 0.0002812000000000 ] - [ 0.0001187100000000, 0.0007392100000000, -0.0006058300000000 ] - [ -0.0001959000000000, 0.0000153700000000, -0.0001778900000000 ] - [ 0.0000590300000000, -0.0004093000000000, -0.0007651100000000 ] - [ -0.0002707800000000, -0.0003160500000000, -0.0002983000000000 ] - [ -0.0001187100000000, 0.0007392100000000, 0.0006058300000000 ] - [ 0.0001959000000000, 0.0000153700000000, 0.0001778900000000 ] - [ 0.0004632700000000, -0.0003142000000000, 0.0010091300000000 ] - [ 0.0002956400000000, -0.0003569600000000, 0.0002883300000000 ] - [ 0.0000000000000000, -0.0008085500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011070500000000, 0.0000000000000000 ] - [ -0.0004632700000000, -0.0003142000000000, -0.0010091300000000 ] - [ -0.0002956400000000, -0.0003569600000000, -0.0002883300000000 ] - [ -0.0012874200000000, -0.0011335500000000, 0.0007997700000000 ] - [ 0.0003494100000000, -0.0007633800000000, 0.0005393900000000 ] - [ -0.0004669100000000, 0.0004037600000000, -0.0004528600000000 ] - [ -0.0003768500000000, 0.0000079100000000, -0.0002812000000000 ] - [ 0.0000000000000000, 0.0005374100000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002373300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001094600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0001739100000000, 0.0000000000000000 ] - [ 0.0012874200000000, -0.0011335500000000, -0.0007997700000000 ] - [ -0.0003494100000000, -0.0007633800000000, -0.0005393900000000 ] - [ -0.0000590300000000, -0.0004093000000000, 0.0007651100000000 ] - [ 0.0002707800000000, -0.0003160500000000, 0.0002983000000000 ] - [ 0.0000000000000000, -0.0008132400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0008111900000000, 0.0000000000000000 ] - [ -0.0001637100000000, -0.0000840900000000, 0.0001728100000000 ] - [ 0.0000762400000000, -0.0007596900000000, -0.0003515900000000 ] - [ 0.0001637100000000, -0.0000840900000000, -0.0001728100000000 ] - [ -0.0000762400000000, -0.0007596900000000, 0.0003515900000000 ] - [ 0.0004225500000000, 0.0005673500000000, 0.0004490600000000 ] - [ 0.0003758500000000, -0.0000251900000000, 0.0002951200000000 ] - [ 0.0000236500000000, 0.0004797400000000, -0.0000214900000000 ] - [ -0.0002008100000000, 0.0000620400000000, -0.0003136400000000 ] - [ 0.0010727700000000, 0.0013008300000000, 0.0010219300000000 ] - [ -0.0000793800000000, -0.0003326600000000, -0.0005270400000000 ] - [ -0.0000236500000000, 0.0004797400000000, 0.0000214900000000 ] - [ 0.0002008100000000, 0.0000620400000000, 0.0003136400000000 ] - [ 0.0001202300000000, 0.0003993000000000, 0.0005069500000000 ] - [ 0.0004095100000000, -0.0004726900000000, 0.0005280800000000 ] - [ 0.0000000000000000, -0.0005170500000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0011264300000000, 0.0000000000000000 ] - [ -0.0001202300000000, 0.0003993000000000, -0.0005069500000000 ] - [ -0.0004095100000000, -0.0004726900000000, -0.0005280800000000 ] - [ -0.0034253100000000, -0.0025425800000000, 0.0002885800000000 ] - [ 0.0003958900000000, -0.0007113600000000, 0.0005261600000000 ] - [ -0.0004225500000000, 0.0005673500000000, -0.0004490600000000 ] - [ -0.0003758500000000, -0.0000251900000000, -0.0002951200000000 ] - [ 0.0000000000000000, -0.0000567200000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000190800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0017228000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004264200000000, 0.0000000000000000 ] - [ 0.0034253100000000, -0.0025425800000000, -0.0002885800000000 ] - [ -0.0003958900000000, -0.0007113600000000, -0.0005261600000000 ] - [ -0.0010727700000000, 0.0013008300000000, -0.0010219300000000 ] - [ 0.0000793800000000, -0.0003326600000000, 0.0005270400000000 ]- atom: 65 displacement: [ -0.0017155401279773, 0.0000000000000000, 0.0098517471582100 ] forces: - [ 0.0003423700000000, -0.0023191200000000, 0.0019619400000000 ] - [ 0.0001415800000000, -0.0005217600000000, -0.0002185300000000 ] - [ -0.0004859800000000, -0.0000559200000000, 0.0004506000000000 ] - [ -0.0003265500000000, 0.0004654300000000, 0.0003154100000000 ] - [ 0.0002436600000000, -0.0001582100000000, -0.0003840700000000 ] - [ 0.0002634600000000, -0.0003397700000000, -0.0003385500000000 ] - [ -0.0000133300000000, 0.0005783000000000, -0.0000497400000000 ] - [ 0.0001455600000000, 0.0000577800000000, -0.0001873200000000 ] - [ 0.0000482600000000, 0.0015362700000000, 0.0025520500000000 ] - [ -0.0001616300000000, -0.0003331300000000, 0.0003325500000000 ] - [ 0.0000309100000000, 0.0002439600000000, -0.0002906700000000 ] - [ -0.0001312300000000, 0.0004768400000000, 0.0002291900000000 ] - [ 0.0003342400000000, 0.0006106400000000, -0.0008404500000000 ] - [ 0.0001719900000000, 0.0003764100000000, -0.0003214000000000 ] - [ -0.0002292700000000, -0.0003663000000000, 0.0001189000000000 ] - [ -0.0002096800000000, -0.0001843700000000, 0.0001654300000000 ] - [ 0.0001075400000000, -0.0007836700000000, -0.0000211600000000 ] - [ 0.0001526300000000, -0.0004014900000000, -0.0002542800000000 ] - [ -0.0021112900000000, 0.0007720900000000, 0.0025343700000000 ] - [ -0.0002394400000000, 0.0002499000000000, 0.0002631700000000 ] - [ 0.0001638100000000, -0.0002231600000000, -0.0011472500000000 ] - [ 0.0002381900000000, -0.0002557300000000, -0.0002624000000000 ] - [ -0.0017385500000000, -0.0002525700000000, 0.0020997100000000 ] - [ 0.0002338300000000, 0.0002732400000000, -0.0002398700000000 ] - [ -0.0001947200000000, -0.0000666500000000, 0.0005342400000000 ] - [ -0.0001505100000000, -0.0004531400000000, 0.0002965100000000 ] - [ -0.0002378800000000, 0.0006091000000000, -0.0002141600000000 ] - [ -0.0001601600000000, 0.0004017600000000, 0.0002477800000000 ] - [ 0.0000655900000000, 0.0002452600000000, -0.0007649500000000 ] - [ 0.0001430300000000, 0.0004516400000000, -0.0003023500000000 ] - [ -0.0003097100000000, -0.0002996300000000, -0.0006435800000000 ] - [ -0.0002348600000000, -0.0002690700000000, 0.0002409100000000 ] - [ -0.0007939300000000, -0.0003332500000000, 0.0010402700000000 ] - [ -0.0001504900000000, -0.0005478700000000, 0.0006593900000000 ] - [ -0.0000956200000000, 0.0008119200000000, -0.0007656900000000 ] - [ 0.0002206500000000, 0.0005186600000000, -0.0003219100000000 ] - [ -0.0001045900000000, -0.0004007700000000, 0.0005013500000000 ] - [ 0.0005402900000000, -0.0001884300000000, 0.0001213700000000 ] - [ -0.0003061300000000, 0.0003625400000000, -0.0004108500000000 ] - [ 0.0000101000000000, 0.0006548800000000, 0.0000367600000000 ] - [ 0.0004059100000000, 0.0002917900000000, -0.0006157800000000 ] - [ 0.0001456700000000, 0.0005188800000000, -0.0005089700000000 ] - [ -0.0002853000000000, 0.0004409300000000, -0.0000765900000000 ] - [ -0.0005451300000000, 0.0002121400000000, 0.0000311200000000 ] - [ 0.0018252600000000, 0.0010117600000000, 0.0021922100000000 ] - [ 0.0000338500000000, -0.0006570300000000, -0.0000291300000000 ] - [ 0.0016055500000000, -0.0021947800000000, 0.0025365800000000 ] - [ -0.0001774200000000, -0.0005194800000000, 0.0003280800000000 ] - [ 0.0122948300000000, 0.0148387900000000, 0.0169068800000000 ] - [ -0.0003594700000000, -0.0003620000000000, 0.0003268700000000 ] - [ 0.0002923100000000, 0.0004045600000000, -0.0007170000000000 ] - [ 0.0000405600000000, 0.0006051600000000, -0.0002660200000000 ] - [ 0.0133498900000000, -0.0158729800000000, 0.0164323300000000 ] - [ 0.0003303000000000, -0.0003727800000000, -0.0002127200000000 ] - [ 0.0000836800000000, 0.0007730800000000, -0.0003606400000000 ] - [ -0.0001695100000000, 0.0005674700000000, 0.0000923300000000 ] - [ 0.0004479900000000, 0.0003150600000000, -0.0010237200000000 ] - [ 0.0003740400000000, 0.0003613300000000, -0.0003235700000000 ] - [ -0.0002417600000000, 0.0004191400000000, -0.0004860200000000 ] - [ -0.0003161300000000, 0.0003699600000000, 0.0002173300000000 ] - [ -0.0011036400000000, -0.0016159100000000, 0.0016544600000000 ] - [ 0.0001770900000000, -0.0005502700000000, -0.0000594900000000 ] - [ -0.0013150200000000, 0.0004427800000000, 0.0020096200000000 ] - [ -0.0000333400000000, -0.0006265000000000, 0.0002977400000000 ] - [ -0.0291317800000000, 0.0002137800000000, -0.0527760100000000 ] - [ -0.0000024000000000, -0.0000396500000000, -0.0000351600000000 ] - [ -0.0007545400000000, 0.0051221700000000, 0.0027197800000000 ] - [ -0.0000866600000000, -0.0003270100000000, -0.0002806400000000 ] - [ -0.0005699400000000, -0.0057696800000000, 0.0031827300000000 ] - [ 0.0001086800000000, -0.0002783900000000, 0.0001690100000000 ] - [ 0.0003537600000000, 0.0003400500000000, 0.0008178200000000 ] - [ 0.0004041200000000, 0.0002956400000000, 0.0004971100000000 ] - [ -0.0001257000000000, 0.0004718100000000, 0.0005687700000000 ] - [ -0.0001192500000000, 0.0002751300000000, -0.0001804000000000 ] - [ -0.0007314900000000, 0.0005705100000000, -0.0009220900000000 ] - [ -0.0003139300000000, 0.0000282600000000, -0.0007343700000000 ] - [ 0.0000696000000000, 0.0001344800000000, 0.0010169600000000 ] - [ 0.0000755800000000, 0.0003327000000000, 0.0002698200000000 ] - [ 0.0004429600000000, -0.0003840300000000, 0.0009384200000000 ] - [ 0.0002820300000000, 0.0000197800000000, 0.0007145800000000 ] - [ -0.0001004300000000, -0.0008625400000000, 0.0004039400000000 ] - [ -0.0000654800000000, -0.0008626700000000, 0.0001899600000000 ] - [ -0.0001122700000000, 0.0001010400000000, -0.0000801900000000 ] - [ -0.0002738700000000, -0.0003036200000000, -0.0003061700000000 ] - [ 0.0007106000000000, 0.0001470900000000, -0.0008424900000000 ] - [ 0.0003691800000000, -0.0002041300000000, 0.0002360700000000 ] - [ -0.0004118500000000, 0.0001469100000000, 0.0000555100000000 ] - [ -0.0003614900000000, 0.0001933700000000, -0.0002662500000000 ] - [ 0.0000760500000000, 0.0000397100000000, 0.0006415700000000 ] - [ -0.0000028100000000, 0.0000411400000000, 0.0000292700000000 ] - [ 0.0001540700000000, 0.0008642600000000, -0.0011905300000000 ] - [ 0.0000711500000000, 0.0008639600000000, -0.0003301800000000 ] - [ -0.0000492400000000, -0.0006422000000000, -0.0016041600000000 ] - [ -0.0003967200000000, -0.0002814900000000, -0.0005260700000000 ] - [ -0.0001759900000000, -0.0002841700000000, 0.0000936800000000 ] - [ 0.0002413700000000, 0.0002571000000000, 0.0002849500000000 ] - [ -0.0000584500000000, -0.0000376700000000, -0.0002897600000000 ] - [ 0.0001910100000000, -0.0000407300000000, -0.0002463000000000 ] - [ 0.0002201800000000, -0.0008806700000000, -0.0006738600000000 ] - [ -0.0001852200000000, -0.0001785700000000, -0.0003062700000000 ] - [ 0.0004140100000000, 0.0002747800000000, -0.0002252500000000 ] - [ 0.0000104000000000, -0.0004267400000000, 0.0001422600000000 ] - [ 0.0003775400000000, 0.0003266500000000, 0.0009232900000000 ] - [ 0.0003721000000000, 0.0002719300000000, 0.0004539600000000 ] - [ -0.0000681800000000, 0.0001608200000000, 0.0000703000000000 ] - [ -0.0000413900000000, 0.0003729200000000, -0.0001474800000000 ] - [ 0.0039404500000000, -0.0005751300000000, 0.0015243900000000 ] - [ -0.0002933300000000, 0.0001558300000000, -0.0005521500000000 ] - [ 0.0001270000000000, 0.0004455400000000, 0.0005215300000000 ] - [ 0.0001529700000000, 0.0002352700000000, 0.0003022700000000 ] - [ 0.0000847000000000, 0.0000812600000000, 0.0012210700000000 ] - [ 0.0002842800000000, -0.0001445800000000, 0.0005497300000000 ] - [ -0.0000894100000000, -0.0008634000000000, 0.0005266800000000 ] - [ 0.0000042400000000, -0.0008623200000000, 0.0000422300000000 ] - [ -0.0004723700000000, -0.0003674900000000, 0.0002014700000000 ] - [ -0.0002713400000000, -0.0001380500000000, -0.0004701300000000 ] - [ -0.0000263600000000, -0.0003397900000000, -0.0012176800000000 ] - [ 0.0003890200000000, -0.0002285500000000, 0.0003116400000000 ] - [ -0.0003873900000000, 0.0001606700000000, 0.0001605200000000 ] - [ -0.0003932100000000, 0.0002166100000000, -0.0003089100000000 ] - [ 0.0001448500000000, 0.0000408700000000, 0.0002836600000000 ] - [ 0.0000410500000000, 0.0000403400000000, 0.0001946100000000 ] - [ 0.0002836000000000, 0.0008613900000000, -0.0013731600000000 ] - [ 0.0000035300000000, 0.0008636700000000, -0.0000540800000000 ] - [ -0.0008145300000000, -0.0001228200000000, -0.0019682600000000 ] - [ -0.0003760500000000, -0.0002579600000000, -0.0004508100000000 ] - [ 0.0045273200000000, 0.0008633000000000, 0.0025632300000000 ] - [ 0.0002633200000000, 0.0001295900000000, 0.0004673900000000 ]- atom: 67 displacement: [ 0.0099999984203223, 0.0000000000000000, -0.0000056208141689 ] forces: - [ 0.0004576600000000, -0.0002600200000000, -0.0002917300000000 ] - [ 0.0004571000000000, -0.0002700700000000, -0.0002602200000000 ] - [ -0.0004481000000000, -0.0008107000000000, 0.0003178600000000 ] - [ -0.0001979200000000, 0.0004241100000000, 0.0002346800000000 ] - [ 0.0001932900000000, -0.0002136800000000, -0.0003397600000000 ] - [ -0.0000252800000000, -0.0001400000000000, 0.0001629900000000 ] - [ 0.0001845700000000, 0.0005332400000000, -0.0007605100000000 ] - [ 0.0002194700000000, 0.0003208500000000, -0.0002256200000000 ] - [ -0.0000784500000000, -0.0003673700000000, 0.0003713600000000 ] - [ -0.0000762800000000, -0.0003753600000000, 0.0001927900000000 ] - [ 0.0012461800000000, -0.0008858100000000, -0.0013121200000000 ] - [ -0.0001505400000000, 0.0005030700000000, 0.0002515800000000 ] - [ 0.0001947000000000, 0.0003659900000000, -0.0001694800000000 ] - [ 0.0001612700000000, 0.0004866900000000, -0.0002590100000000 ] - [ -0.0002418100000000, -0.0002261800000000, 0.0002698500000000 ] - [ -0.0002360300000000, -0.0003028600000000, 0.0002593600000000 ] - [ -0.0013775000000000, -0.0007400100000000, -0.0002797500000000 ] - [ 0.0001595700000000, -0.0003008500000000, -0.0002749100000000 ] - [ -0.0003673000000000, -0.0007456300000000, 0.0002009400000000 ] - [ -0.0001984400000000, 0.0004219800000000, 0.0002679300000000 ] - [ 0.0015521500000000, -0.0014770700000000, 0.0012200100000000 ] - [ 0.0002446200000000, -0.0001899600000000, -0.0002326400000000 ] - [ 0.0001844700000000, 0.0005381500000000, 0.0002645100000000 ] - [ 0.0002241200000000, 0.0003215600000000, -0.0002732900000000 ] - [ -0.0008178900000000, -0.0005274200000000, 0.0002757600000000 ] - [ -0.0001677900000000, -0.0003244000000000, 0.0002733500000000 ] - [ -0.0004058300000000, 0.0005591200000000, -0.0001571500000000 ] - [ -0.0002019100000000, 0.0004734100000000, 0.0003642100000000 ] - [ 0.0001082300000000, 0.0004095500000000, -0.0003135000000000 ] - [ 0.0001363900000000, 0.0004494100000000, -0.0003032800000000 ] - [ -0.0002322300000000, -0.0003120500000000, 0.0002331800000000 ] - [ -0.0002422800000000, -0.0002009800000000, 0.0002440100000000 ] - [ -0.0006747700000000, -0.0001198000000000, 0.0006440300000000 ] - [ -0.0018989600000000, 0.0007748700000000, -0.0019127300000000 ] - [ 0.0003218800000000, 0.0006055700000000, -0.0001232400000000 ] - [ 0.0003512000000000, 0.0005971900000000, -0.0002283400000000 ] - [ 0.0001077700000000, -0.0001161200000000, -0.0000141100000000 ] - [ -0.0000166200000000, -0.0004245300000000, -0.0005318500000000 ] - [ -0.0000289200000000, 0.0006090900000000, 0.0001929500000000 ] - [ -0.0001716100000000, 0.0006693800000000, 0.0002726200000000 ] - [ 0.0004605900000000, -0.0000623800000000, -0.0005388300000000 ] - [ 0.0003039900000000, 0.0005173900000000, -0.0003179600000000 ] - [ -0.0004725000000000, 0.0003564500000000, 0.0002805100000000 ] - [ -0.0003768100000000, 0.0004762000000000, 0.0002446800000000 ] - [ 0.0024477200000000, -0.0027765200000000, 0.0011506200000000 ] - [ 0.0001357500000000, -0.0003611200000000, -0.0002042100000000 ] - [ 0.0194432100000000, -0.0172886100000000, 0.0181256300000000 ] - [ -0.0001500900000000, -0.0003465900000000, 0.0002457000000000 ] - [ 0.0191407600000000, -0.0165519600000000, -0.0172459200000000 ] - [ -0.0003904200000000, -0.0001256500000000, 0.0002029600000000 ] - [ -0.0005622300000000, 0.0008757100000000, -0.0001924800000000 ] - [ 0.0000638300000000, 0.0007429700000000, -0.0001677600000000 ] - [ 0.0027051300000000, -0.0025656300000000, -0.0015669500000000 ] - [ 0.0003717500000000, -0.0001444600000000, -0.0002425700000000 ] - [ -0.0001730100000000, 0.0003478100000000, 0.0000280600000000 ] - [ -0.0001090800000000, 0.0007182600000000, 0.0001671500000000 ] - [ 0.0005143100000000, -0.0000093400000000, 0.0000259700000000 ] - [ 0.0003083000000000, 0.0005283900000000, -0.0002525200000000 ] - [ -0.0001835900000000, 0.0001772200000000, 0.0002010500000000 ] - [ -0.0002924800000000, 0.0004751900000000, 0.0002788500000000 ] - [ -0.0002562400000000, -0.0006398100000000, 0.0000742500000000 ] - [ -0.0001361500000000, -0.0003450900000000, -0.0004371900000000 ] - [ -0.0016535200000000, 0.0005438500000000, 0.0023427100000000 ] - [ -0.0004321400000000, -0.0003428000000000, -0.0001967900000000 ] - [ -0.0013925800000000, -0.0000521400000000, -0.0009272000000000 ] - [ -0.0000132000000000, -0.0001892000000000, 0.0000089600000000 ] - [ -0.0541127400000000, 0.0452410400000000, -0.0005129600000000 ] - [ -0.0000077600000000, -0.0004950100000000, -0.0002235900000000 ] - [ -0.0008037800000000, -0.0001643900000000, 0.0002142000000000 ] - [ 0.0000361600000000, -0.0004414300000000, 0.0002205200000000 ] - [ 0.0007472100000000, 0.0003090900000000, 0.0003154400000000 ] - [ 0.0003906600000000, 0.0001447100000000, 0.0003684100000000 ] - [ -0.0001514500000000, 0.0003273000000000, -0.0003061900000000 ] - [ -0.0001540300000000, 0.0002069900000000, -0.0002496700000000 ] - [ 0.0035176000000000, -0.0041586800000000, 0.0009886500000000 ] - [ -0.0000916000000000, -0.0001105700000000, -0.0005513200000000 ] - [ -0.0002179800000000, 0.0004534000000000, 0.0001299800000000 ] - [ 0.0000527200000000, 0.0001901000000000, 0.0001366000000000 ] - [ 0.0002436500000000, -0.0002621400000000, 0.0006072300000000 ] - [ -0.0000446700000000, 0.0000253900000000, 0.0005966100000000 ] - [ -0.0000373700000000, -0.0008847200000000, -0.0000034800000000 ] - [ -0.0000360700000000, -0.0010565600000000, -0.0001656700000000 ] - [ -0.0003034600000000, -0.0001721000000000, -0.0005397500000000 ] - [ -0.0002691200000000, -0.0001362100000000, -0.0004539200000000 ] - [ 0.0004652700000000, -0.0001415800000000, 0.0004487600000000 ] - [ 0.0005330700000000, -0.0006153400000000, 0.0008292900000000 ] - [ -0.0005164400000000, 0.0005016400000000, -0.0003049300000000 ] - [ -0.0003811200000000, 0.0001373400000000, -0.0003374400000000 ] - [ -0.0002502900000000, 0.0002584400000000, -0.0000723600000000 ] - [ -0.0000153300000000, -0.0000575000000000, -0.0000247200000000 ] - [ -0.0013783100000000, 0.0009075800000000, 0.0008641000000000 ] - [ -0.0000138900000000, 0.0007123800000000, -0.0000102300000000 ] - [ -0.0002335100000000, -0.0006178200000000, -0.0008265500000000 ] - [ -0.0003004100000000, -0.0001402800000000, -0.0004406300000000 ] - [ 0.0003098300000000, 0.0007566600000000, 0.0003618500000000 ] - [ 0.0002113000000000, -0.0000726100000000, 0.0004090700000000 ] - [ 0.0007731800000000, 0.0000274300000000, 0.0004575500000000 ] - [ 0.0000431400000000, -0.0002151600000000, -0.0000810100000000 ] - [ 0.0008257300000000, -0.0009418100000000, -0.0004669400000000 ] - [ 0.0008295200000000, -0.0009417600000000, 0.0000193700000000 ] - [ 0.0002273000000000, -0.0003059000000000, 0.0001161000000000 ] - [ 0.0002277600000000, -0.0003020100000000, 0.0003382700000000 ] - [ 0.0002482400000000, 0.0000844500000000, 0.0005821600000000 ] - [ 0.0003344000000000, 0.0002090000000000, 0.0003642000000000 ] - [ 0.0000338200000000, 0.0004573400000000, -0.0001970600000000 ] - [ -0.0001176500000000, 0.0002091400000000, -0.0002163700000000 ] - [ 0.0034609100000000, -0.0040860400000000, -0.0019990400000000 ] - [ -0.0000915400000000, -0.0001088900000000, -0.0004637900000000 ] - [ 0.0006683400000000, 0.0004589500000000, 0.0006884700000000 ] - [ 0.0001372200000000, 0.0001852600000000, 0.0002476100000000 ] - [ 0.0008430900000000, 0.0000216100000000, 0.0000464300000000 ] - [ 0.0003258300000000, -0.0002710700000000, 0.0004888100000000 ] - [ 0.0003230500000000, -0.0007334200000000, 0.0001473900000000 ] - [ 0.0000097500000000, -0.0009643700000000, -0.0000079300000000 ] - [ -0.0002117100000000, -0.0000105900000000, -0.0005437600000000 ] - [ -0.0003177400000000, -0.0002368900000000, -0.0005010800000000 ] - [ 0.0033682400000000, 0.0005286400000000, -0.0052662000000000 ] - [ 0.0003810100000000, -0.0004025000000000, 0.0004387800000000 ] - [ -0.0003602300000000, 0.0003363400000000, -0.0004234200000000 ] - [ -0.0003707800000000, 0.0001367700000000, -0.0004198200000000 ] - [ 0.0000280500000000, -0.0000623400000000, 0.0000615800000000 ] - [ 0.0001122200000000, 0.0001615300000000, 0.0000493100000000 ] - [ 0.0007707100000000, 0.0009249100000000, -0.0004468700000000 ] - [ 0.0000428600000000, 0.0006929000000000, 0.0000815100000000 ] - [ 0.0025791900000000, 0.0005292000000000, 0.0052796700000000 ] - [ -0.0003845100000000, -0.0004011600000000, -0.0004394300000000 ] - [ 0.0003048800000000, 0.0007518800000000, 0.0006497800000000 ] - [ 0.0002181200000000, -0.0000670900000000, 0.0006110100000000 ]- atom: 67 displacement: [ -0.0099999984203223, 0.0000000000000000, 0.0000056208141689 ] forces: - [ -0.0001553100000000, -0.0005924600000000, -0.0002568300000000 ] - [ -0.0001530000000000, -0.0005862400000000, -0.0002880600000000 ] - [ -0.0000471200000000, 0.0013193100000000, 0.0001927600000000 ] - [ -0.0002759400000000, 0.0000998500000000, 0.0002714600000000 ] - [ 0.0002806200000000, -0.0003104200000000, -0.0001659500000000 ] - [ 0.0004982400000000, -0.0003834700000000, -0.0006674600000000 ] - [ 0.0002913400000000, -0.0000087900000000, 0.0002552400000000 ] - [ 0.0002542000000000, 0.0002035500000000, -0.0002809100000000 ] - [ -0.0002249500000000, -0.0004850300000000, 0.0001776000000000 ] - [ -0.0002267400000000, -0.0004805500000000, 0.0003556900000000 ] - [ -0.0015434900000000, 0.0017210500000000, 0.0018202400000000 ] - [ -0.0001527100000000, 0.0003512900000000, 0.0002956700000000 ] - [ 0.0001083300000000, 0.0004881300000000, -0.0003762700000000 ] - [ 0.0001418500000000, 0.0003676700000000, -0.0002879900000000 ] - [ -0.0002317200000000, -0.0002982500000000, 0.0002368200000000 ] - [ -0.0002375100000000, -0.0002213800000000, 0.0002475100000000 ] - [ 0.0016807200000000, -0.0001143600000000, -0.0002696100000000 ] - [ 0.0001438100000000, -0.0005535400000000, -0.0002725600000000 ] - [ -0.0000828500000000, 0.0012871700000000, 0.0003097600000000 ] - [ -0.0002745300000000, 0.0001025000000000, 0.0002384000000000 ] - [ -0.0010848100000000, 0.0009709400000000, -0.0017642400000000 ] - [ 0.0002285600000000, -0.0003341900000000, -0.0002736100000000 ] - [ 0.0002866900000000, -0.0000139000000000, -0.0007697100000000 ] - [ 0.0002491400000000, 0.0002024900000000, -0.0002332700000000 ] - [ 0.0005147200000000, -0.0003268700000000, 0.0002714400000000 ] - [ -0.0001354200000000, -0.0005297300000000, 0.0002738400000000 ] - [ 0.0001027700000000, 0.0002945400000000, 0.0007061100000000 ] - [ -0.0001019000000000, 0.0003809800000000, 0.0001834500000000 ] - [ 0.0001949400000000, 0.0004446000000000, -0.0002330100000000 ] - [ 0.0001668600000000, 0.0004047300000000, -0.0002436900000000 ] - [ -0.0002409800000000, -0.0002122600000000, 0.0002744600000000 ] - [ -0.0002312400000000, -0.0003236400000000, 0.0002627400000000 ] - [ -0.0000145500000000, -0.0006134000000000, -0.0001058700000000 ] - [ 0.0012064100000000, -0.0015049500000000, 0.0024438700000000 ] - [ -0.0001150000000000, 0.0005694700000000, -0.0002349100000000 ] - [ -0.0001395300000000, 0.0005769800000000, -0.0001310600000000 ] - [ 0.0005831500000000, -0.0006159900000000, -0.0005267900000000 ] - [ 0.0007056900000000, -0.0003069000000000, -0.0000097200000000 ] - [ -0.0001802000000000, 0.0005658500000000, 0.0001639000000000 ] - [ -0.0000384600000000, 0.0005059100000000, 0.0000860300000000 ] - [ 0.0002272700000000, 0.0007959400000000, -0.0000019400000000 ] - [ 0.0003866700000000, 0.0002149200000000, -0.0002229600000000 ] - [ -0.0002187900000000, 0.0003759500000000, 0.0002601400000000 ] - [ -0.0003139500000000, 0.0002557600000000, 0.0002961700000000 ] - [ -0.0022509100000000, 0.0016101100000000, -0.0015008800000000 ] - [ 0.0000734500000000, -0.0008136700000000, -0.0001527400000000 ] - [ -0.0194207000000000, 0.0155690700000000, -0.0172192000000000 ] - [ -0.0000592900000000, -0.0008282400000000, 0.0001109700000000 ] - [ -0.0200710500000000, 0.0163713200000000, 0.0183437500000000 ] - [ -0.0003010400000000, -0.0006061000000000, 0.0003360700000000 ] - [ 0.0007720300000000, 0.0002992800000000, -0.0001634900000000 ] - [ 0.0001457100000000, 0.0004314400000000, -0.0001898900000000 ] - [ -0.0020021500000000, 0.0018255300000000, 0.0010339800000000 ] - [ 0.0003192500000000, -0.0005875400000000, -0.0002966000000000 ] - [ -0.0000364000000000, 0.0008282500000000, 0.0003307700000000 ] - [ -0.0000999400000000, 0.0004564400000000, 0.0001914800000000 ] - [ 0.0001797600000000, 0.0007394800000000, -0.0005660400000000 ] - [ 0.0003823700000000, 0.0002034600000000, -0.0002876700000000 ] - [ -0.0005087600000000, 0.0005541300000000, 0.0003398200000000 ] - [ -0.0003987000000000, 0.0002558700000000, 0.0002620500000000 ] - [ 0.0004673200000000, -0.0005348000000000, -0.0004334400000000 ] - [ 0.0003453000000000, -0.0008298600000000, 0.0000791000000000 ] - [ 0.0014453600000000, -0.0017197400000000, -0.0019935300000000 ] - [ 0.0002208800000000, -0.0008312400000000, 0.0005516200000000 ] - [ 0.0013848600000000, -0.0000474500000000, 0.0009041500000000 ] - [ 0.0000133200000000, 0.0001075300000000, -0.0000089000000000 ] - [ 0.0539307700000000, -0.0458554100000000, -0.0010256200000000 ] - [ -0.0001870800000000, -0.0001118400000000, -0.0002240700000000 ] - [ 0.0009984700000000, -0.0004426700000000, 0.0002317200000000 ] - [ 0.0001584800000000, -0.0001654900000000, 0.0002274900000000 ] - [ 0.0000194000000000, 0.0001784600000000, 0.0004462400000000 ] - [ 0.0003760300000000, 0.0003431500000000, 0.0003944200000000 ] - [ -0.0000429300000000, 0.0002797300000000, -0.0001424800000000 ] - [ -0.0000406600000000, 0.0004000600000000, -0.0001992000000000 ] - [ -0.0040400500000000, 0.0043973400000000, -0.0020072800000000 ] - [ -0.0004652200000000, 0.0003950200000000, -0.0004662900000000 ] - [ 0.0004125300000000, 0.0001511300000000, 0.0003209200000000 ] - [ 0.0001416000000000, 0.0004166900000000, 0.0003116200000000 ] - [ 0.0003131000000000, -0.0000217900000000, 0.0004111500000000 ] - [ 0.0006009700000000, -0.0003070200000000, 0.0004243300000000 ] - [ 0.0000375300000000, -0.0008423700000000, 0.0000037100000000 ] - [ 0.0000359000000000, -0.0006712200000000, 0.0001649800000000 ] - [ -0.0002528000000000, -0.0001118100000000, -0.0004787000000000 ] - [ -0.0002869900000000, -0.0001477600000000, -0.0005648500000000 ] - [ 0.0002997600000000, -0.0003466600000000, 0.0003160300000000 ] - [ 0.0002325700000000, 0.0001266200000000, -0.0000644000000000 ] - [ -0.0002499500000000, -0.0000143500000000, -0.0004575700000000 ] - [ -0.0003859100000000, 0.0003507200000000, -0.0004253000000000 ] - [ 0.0002503300000000, -0.0001758300000000, 0.0000727900000000 ] - [ 0.0000152600000000, 0.0001398500000000, 0.0000250100000000 ] - [ 0.0013861700000000, 0.0008368800000000, -0.0008866400000000 ] - [ 0.0000138200000000, 0.0010139600000000, 0.0000109100000000 ] - [ -0.0005322700000000, 0.0001306400000000, 0.0000659200000000 ] - [ -0.0004645300000000, -0.0003473300000000, -0.0003200500000000 ] - [ 0.0002492800000000, -0.0004737000000000, 0.0006557800000000 ] - [ 0.0003448600000000, 0.0003565600000000, 0.0006093600000000 ] - [ -0.0007718600000000, -0.0001089800000000, -0.0004557600000000 ] - [ -0.0000433700000000, 0.0001329300000000, 0.0000812100000000 ] - [ -0.0010242100000000, 0.0003392600000000, 0.0000199700000000 ] - [ -0.0010209100000000, 0.0003306000000000, -0.0004662500000000 ] - [ -0.0000330500000000, -0.0003012700000000, 0.0003322500000000 ] - [ -0.0000328300000000, -0.0003048700000000, 0.0001102700000000 ] - [ 0.0005193600000000, 0.0004047600000000, 0.0001803400000000 ] - [ 0.0004320900000000, 0.0002791100000000, 0.0003989600000000 ] - [ -0.0002287800000000, 0.0001493600000000, -0.0002518100000000 ] - [ -0.0000770900000000, 0.0003979900000000, -0.0002316900000000 ] - [ -0.0040505600000000, 0.0044149900000000, 0.0009803400000000 ] - [ -0.0004636800000000, 0.0003921500000000, -0.0005538400000000 ] - [ -0.0004731500000000, 0.0001469100000000, -0.0002420300000000 ] - [ 0.0000575100000000, 0.0004215900000000, 0.0002007000000000 ] - [ -0.0002876300000000, -0.0003042900000000, 0.0009701300000000 ] - [ 0.0002300500000000, -0.0000126500000000, 0.0005293900000000 ] - [ -0.0003233800000000, -0.0009932700000000, -0.0001485700000000 ] - [ -0.0000096600000000, -0.0007625000000000, 0.0000073700000000 ] - [ -0.0003436900000000, -0.0002728000000000, -0.0004746400000000 ] - [ -0.0002381700000000, -0.0000466600000000, -0.0005166500000000 ] - [ -0.0026189400000000, -0.0010277200000000, 0.0060706800000000 ] - [ 0.0003858600000000, -0.0000854400000000, 0.0003243600000000 ] - [ -0.0004073400000000, 0.0001521700000000, -0.0003395500000000 ] - [ -0.0003959500000000, 0.0003508100000000, -0.0003429100000000 ] - [ -0.0000282300000000, 0.0001447700000000, -0.0000613600000000 ] - [ -0.0001117300000000, -0.0000803500000000, -0.0000490500000000 ] - [ -0.0007722900000000, 0.0008013100000000, 0.0004494900000000 ] - [ -0.0000428700000000, 0.0010339000000000, -0.0000804700000000 ] - [ -0.0033289500000000, -0.0010063700000000, -0.0060011700000000 ] - [ -0.0003821900000000, -0.0000867000000000, -0.0003229300000000 ] - [ 0.0002479400000000, -0.0004674000000000, 0.0003676300000000 ] - [ 0.0003373000000000, 0.0003506000000000, 0.0004074500000000 ]- atom: 67 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000604000000000, -0.0011925300000000, -0.0001415400000000 ] - [ 0.0000563900000000, -0.0011838000000000, -0.0004091300000000 ] - [ -0.0010820000000000, 0.0004186300000000, 0.0002696100000000 ] - [ -0.0002970100000000, -0.0000666800000000, 0.0002839100000000 ] - [ 0.0002194600000000, -0.0004545600000000, -0.0000863400000000 ] - [ 0.0004208700000000, -0.0003769400000000, -0.0007452300000000 ] - [ 0.0005481700000000, 0.0004249900000000, 0.0003001200000000 ] - [ 0.0002554600000000, 0.0000277400000000, -0.0003251300000000 ] - [ -0.0001549000000000, -0.0007761900000000, -0.0000685600000000 ] - [ -0.0001547700000000, -0.0007724500000000, 0.0006091800000000 ] - [ -0.0013676200000000, 0.0020404800000000, 0.0017998300000000 ] - [ -0.0001513300000000, 0.0002009700000000, 0.0003136100000000 ] - [ 0.0001509800000000, 0.0006675600000000, -0.0002762300000000 ] - [ 0.0001485200000000, 0.0002338700000000, -0.0002960300000000 ] - [ -0.0002153200000000, -0.0003699400000000, 0.0002174800000000 ] - [ -0.0002622200000000, -0.0002075700000000, 0.0003117900000000 ] - [ 0.0004980300000000, 0.0004992900000000, -0.0002722100000000 ] - [ 0.0001289200000000, -0.0007402500000000, -0.0002749800000000 ] - [ -0.0010275800000000, 0.0004949000000000, 0.0002470500000000 ] - [ -0.0002956100000000, -0.0000652700000000, 0.0002226900000000 ] - [ -0.0009004000000000, 0.0012922100000000, -0.0017548100000000 ] - [ 0.0002129200000000, -0.0004749400000000, -0.0002857700000000 ] - [ 0.0005474700000000, 0.0004302100000000, -0.0008047500000000 ] - [ 0.0002535400000000, 0.0000276400000000, -0.0001882500000000 ] - [ -0.0000646200000000, -0.0000061000000000, 0.0002740800000000 ] - [ -0.0001331800000000, -0.0007030000000000, 0.0002730700000000 ] - [ 0.0000272800000000, 0.0003133500000000, 0.0007942400000000 ] - [ -0.0001512000000000, 0.0002355700000000, 0.0000948300000000 ] - [ 0.0001584400000000, 0.0004678100000000, -0.0003391000000000 ] - [ 0.0001501500000000, 0.0003284700000000, -0.0002183700000000 ] - [ -0.0002469600000000, -0.0000371800000000, 0.0002028000000000 ] - [ -0.0002140500000000, -0.0004377500000000, 0.0002726300000000 ] - [ -0.0000991600000000, -0.0011254400000000, 0.0000335000000000 ] - [ 0.0007943500000000, -0.0014971600000000, 0.0023093900000000 ] - [ 0.0003654100000000, 0.0002205800000000, 0.0001146900000000 ] - [ 0.0002907800000000, 0.0002379000000000, -0.0004774000000000 ] - [ 0.0005453900000000, -0.0008728100000000, -0.0006833100000000 ] - [ 0.0003306900000000, -0.0004669400000000, 0.0001344600000000 ] - [ -0.0001771100000000, 0.0005319400000000, 0.0002619500000000 ] - [ 0.0000180700000000, 0.0004329200000000, 0.0000893400000000 ] - [ 0.0000356600000000, 0.0009010800000000, -0.0007142200000000 ] - [ 0.0004437400000000, -0.0000502400000000, -0.0001374200000000 ] - [ -0.0002810600000000, 0.0006566100000000, 0.0002064300000000 ] - [ -0.0003672000000000, 0.0000051600000000, 0.0002637100000000 ] - [ -0.0018428300000000, 0.0023732600000000, 0.0010761500000000 ] - [ 0.0000919500000000, -0.0011717800000000, -0.0001544300000000 ] - [ -0.0160961100000000, 0.0194611200000000, -0.0172904200000000 ] - [ -0.0000257100000000, -0.0012157700000000, 0.0000824300000000 ] - [ -0.0169228600000000, 0.0197887800000000, 0.0182059800000000 ] - [ -0.0002657300000000, -0.0009944400000000, 0.0003702900000000 ] - [ 0.0000569500000000, 0.0014950900000000, -0.0001424000000000 ] - [ 0.0001859200000000, 0.0001515900000000, -0.0002209000000000 ] - [ -0.0016173800000000, 0.0026118800000000, -0.0015318700000000 ] - [ 0.0003331200000000, -0.0009496200000000, -0.0002994900000000 ] - [ -0.0000929900000000, 0.0012818600000000, 0.0002247100000000 ] - [ -0.0001375600000000, 0.0001838800000000, 0.0002329200000000 ] - [ -0.0000710900000000, 0.0008692200000000, 0.0001000700000000 ] - [ 0.0004757900000000, -0.0000465900000000, -0.0003359900000000 ] - [ -0.0003780000000000, 0.0007288000000000, 0.0004726000000000 ] - [ -0.0003811100000000, -0.0000182000000000, 0.0002097600000000 ] - [ 0.0000920400000000, -0.0006876700000000, -0.0005917300000000 ] - [ 0.0003072200000000, -0.0010881000000000, 0.0002291500000000 ] - [ 0.0010272500000000, -0.0017053500000000, -0.0018554500000000 ] - [ 0.0001380900000000, -0.0013389100000000, 0.0004183600000000 ] - [ 0.0006285900000000, 0.0024984200000000, 0.0056569700000000 ] - [ -0.0000050800000000, 0.0004083500000000, -0.0000256000000000 ] - [ 0.0454520800000000, -0.0547270200000000, -0.0007860000000000 ] - [ -0.0002890600000000, 0.0001589700000000, -0.0002249800000000 ] - [ -0.0000417500000000, -0.0016594200000000, 0.0002263500000000 ] - [ 0.0002353400000000, 0.0000860600000000, 0.0002255700000000 ] - [ 0.0001814000000000, -0.0001158400000000, 0.0004672300000000 ] - [ 0.0003831100000000, 0.0005354900000000, 0.0004506800000000 ] - [ -0.0001212400000000, 0.0001974200000000, -0.0001111800000000 ] - [ -0.0000009700000000, 0.0005344800000000, -0.0002904300000000 ] - [ -0.0044997200000000, 0.0035247400000000, -0.0019793100000000 ] - [ -0.0005635900000000, 0.0007110900000000, -0.0004927700000000 ] - [ 0.0002486600000000, 0.0005919200000000, -0.0004594900000000 ] - [ -0.0000157400000000, 0.0006249300000000, 0.0004173500000000 ] - [ 0.0001461400000000, 0.0001980700000000, 0.0002989700000000 ] - [ 0.0004420500000000, 0.0001349100000000, 0.0011974600000000 ] - [ 0.0000436800000000, -0.0006437300000000, -0.0001783900000000 ] - [ -0.0000762200000000, -0.0006933200000000, 0.0002594000000000 ] - [ -0.0001628900000000, 0.0000601800000000, -0.0003993300000000 ] - [ -0.0003531200000000, -0.0002479300000000, -0.0006266400000000 ] - [ 0.0005151900000000, 0.0000675300000000, 0.0005209800000000 ] - [ 0.0001435100000000, 0.0002628300000000, -0.0001276300000000 ] - [ -0.0002739000000000, -0.0003225000000000, -0.0001865200000000 ] - [ -0.0003898200000000, 0.0005400600000000, -0.0004954700000000 ] - [ 0.0001529400000000, -0.0003966000000000, -0.0001444100000000 ] - [ -0.0000021700000000, 0.0003297100000000, 0.0000290700000000 ] - [ 0.0006166900000000, 0.0033688900000000, -0.0055827200000000 ] - [ -0.0000047200000000, 0.0013137400000000, 0.0000267800000000 ] - [ -0.0006219000000000, 0.0002642600000000, 0.0001303300000000 ] - [ -0.0002500400000000, 0.0000631700000000, -0.0005176800000000 ] - [ 0.0005394100000000, -0.0003473200000000, 0.0001415200000000 ] - [ 0.0004172800000000, 0.0006007300000000, 0.0006379400000000 ] - [ -0.0002746300000000, -0.0002613900000000, -0.0006328900000000 ] - [ 0.0000027900000000, 0.0004162900000000, 0.0001265200000000 ] - [ -0.0007351300000000, 0.0006239600000000, -0.0000415600000000 ] - [ -0.0007365900000000, 0.0006204000000000, -0.0004044400000000 ] - [ 0.0000957700000000, -0.0001712400000000, 0.0004456300000000 ] - [ 0.0000998300000000, -0.0001702200000000, 0.0000018800000000 ] - [ 0.0003950700000000, 0.0003076400000000, 0.0000560600000000 ] - [ 0.0003909100000000, 0.0005162000000000, 0.0005721300000000 ] - [ -0.0002512000000000, -0.0000763100000000, -0.0002537900000000 ] - [ -0.0000030300000000, 0.0005842700000000, -0.0002182000000000 ] - [ -0.0045186300000000, 0.0035339700000000, 0.0009569300000000 ] - [ -0.0005604000000000, 0.0007068400000000, -0.0005280100000000 ] - [ 0.0002547200000000, -0.0003819300000000, 0.0004544900000000 ] - [ -0.0000207900000000, 0.0006341500000000, 0.0001803200000000 ] - [ 0.0004713800000000, -0.0008648400000000, 0.0002820500000000 ] - [ 0.0001313400000000, 0.0002175600000000, 0.0005559100000000 ] - [ -0.0002049700000000, -0.0013694900000000, -0.0001976400000000 ] - [ -0.0000037500000000, -0.0005728500000000, 0.0000078300000000 ] - [ -0.0004368500000000, -0.0005530700000000, -0.0004625800000000 ] - [ -0.0001464300000000, 0.0001858000000000, -0.0005121200000000 ] - [ 0.0002611200000000, -0.0020606500000000, 0.0013931900000000 ] - [ 0.0003799600000000, 0.0001815500000000, 0.0002432400000000 ] - [ -0.0003266300000000, 0.0001744200000000, -0.0005160600000000 ] - [ -0.0004150500000000, 0.0004504500000000, -0.0003488300000000 ] - [ -0.0000213200000000, 0.0002825900000000, -0.0000734000000000 ] - [ 0.0000191700000000, -0.0001346900000000, 0.0001479500000000 ] - [ -0.0002683900000000, 0.0006416600000000, 0.0006360700000000 ] - [ 0.0000026800000000, 0.0013168800000000, -0.0001247700000000 ] - [ -0.0005218400000000, -0.0020716800000000, -0.0014209300000000 ] - [ -0.0003858900000000, 0.0001806200000000, -0.0002419300000000 ] - [ 0.0005455400000000, -0.0003452200000000, 0.0008778300000000 ] - [ 0.0004123300000000, 0.0005949300000000, 0.0003796300000000 ]- atom: 67 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002423200000000, 0.0003354900000000, -0.0004074000000000 ] - [ 0.0002473800000000, 0.0003321100000000, -0.0001394500000000 ] - [ 0.0005921500000000, 0.0000838900000000, 0.0002410400000000 ] - [ -0.0001765700000000, 0.0005906500000000, 0.0002220500000000 ] - [ 0.0002540200000000, -0.0000696200000000, -0.0004193300000000 ] - [ 0.0000516800000000, -0.0001473700000000, 0.0002406600000000 ] - [ -0.0000750100000000, 0.0000966000000000, -0.0008054900000000 ] - [ 0.0002178700000000, 0.0004966300000000, -0.0001814500000000 ] - [ -0.0001482800000000, -0.0000773600000000, 0.0006165800000000 ] - [ -0.0001484700000000, -0.0000822100000000, -0.0000616500000000 ] - [ 0.0010829500000000, -0.0011922100000000, -0.0012909300000000 ] - [ -0.0001519400000000, 0.0006532000000000, 0.0002341100000000 ] - [ 0.0001521500000000, 0.0001861300000000, -0.0002701200000000 ] - [ 0.0001546400000000, 0.0006203900000000, -0.0002516200000000 ] - [ -0.0002580800000000, -0.0001543800000000, 0.0002890400000000 ] - [ -0.0002111300000000, -0.0003171700000000, 0.0001950500000000 ] - [ -0.0001946300000000, -0.0013536400000000, -0.0002780600000000 ] - [ 0.0001744700000000, -0.0001141300000000, -0.0002730200000000 ] - [ 0.0005723500000000, 0.0000524500000000, 0.0002636400000000 ] - [ -0.0001775200000000, 0.0005896800000000, 0.0002835800000000 ] - [ 0.0013553700000000, -0.0018104200000000, 0.0012103600000000 ] - [ 0.0002602500000000, -0.0000492300000000, -0.0002204300000000 ] - [ -0.0000736700000000, 0.0000969400000000, 0.0002995600000000 ] - [ 0.0002199500000000, 0.0004964200000000, -0.0003183800000000 ] - [ -0.0002385900000000, -0.0008482000000000, 0.0002763100000000 ] - [ -0.0001700700000000, -0.0001511100000000, 0.0002745000000000 ] - [ -0.0003300300000000, 0.0005408700000000, -0.0002449600000000 ] - [ -0.0001522500000000, 0.0006186000000000, 0.0004533500000000 ] - [ 0.0001447500000000, 0.0003866700000000, -0.0002079300000000 ] - [ 0.0001531200000000, 0.0005252600000000, -0.0003291900000000 ] - [ -0.0002265000000000, -0.0004867900000000, 0.0003045000000000 ] - [ -0.0002594800000000, -0.0000870100000000, 0.0002338200000000 ] - [ -0.0005896500000000, 0.0003919500000000, 0.0005070800000000 ] - [ -0.0014859500000000, 0.0007647900000000, -0.0017762300000000 ] - [ -0.0001554700000000, 0.0009534700000000, -0.0004726300000000 ] - [ -0.0000805100000000, 0.0009360000000000, 0.0001177600000000 ] - [ 0.0001448000000000, 0.0001402900000000, 0.0001396700000000 ] - [ 0.0003583800000000, -0.0002677400000000, -0.0006783000000000 ] - [ -0.0000332000000000, 0.0006434600000000, 0.0000961400000000 ] - [ -0.0002291900000000, 0.0007410200000000, 0.0002706400000000 ] - [ 0.0006558000000000, -0.0001718500000000, 0.0001717000000000 ] - [ 0.0002464200000000, 0.0007831300000000, -0.0004048100000000 ] - [ -0.0004098900000000, 0.0000745400000000, 0.0003350000000000 ] - [ -0.0003229600000000, 0.0007274800000000, 0.0002784000000000 ] - [ 0.0020623100000000, -0.0035599300000000, -0.0014296000000000 ] - [ 0.0001183800000000, -0.0000024400000000, -0.0002043700000000 ] - [ 0.0164341200000000, -0.0208722300000000, 0.0182066400000000 ] - [ -0.0001847700000000, 0.0000415000000000, 0.0002757300000000 ] - [ 0.0156863300000000, -0.0202896500000000, -0.0171125600000000 ] - [ -0.0004243900000000, 0.0002619200000000, 0.0001707100000000 ] - [ 0.0001533900000000, -0.0003206300000000, -0.0002182700000000 ] - [ 0.0000244100000000, 0.0010221800000000, -0.0001385400000000 ] - [ 0.0022980200000000, -0.0033318800000000, 0.0009958400000000 ] - [ 0.0003565300000000, 0.0002168800000000, -0.0002417200000000 ] - [ -0.0001167200000000, -0.0001068200000000, 0.0001349300000000 ] - [ -0.0000722000000000, 0.0009902800000000, 0.0001270600000000 ] - [ 0.0007601100000000, -0.0001337500000000, -0.0006419200000000 ] - [ 0.0002135500000000, 0.0007791900000000, -0.0002059500000000 ] - [ -0.0003128600000000, 0.0000046500000000, 0.0000697500000000 ] - [ -0.0003093300000000, 0.0007501000000000, 0.0003327500000000 ] - [ 0.0001188300000000, -0.0004841500000000, 0.0002305900000000 ] - [ -0.0000972600000000, -0.0000865500000000, -0.0005900100000000 ] - [ -0.0012360100000000, 0.0005312100000000, 0.0022060000000000 ] - [ -0.0003499300000000, 0.0001651800000000, -0.0000608200000000 ] - [ -0.0006179500000000, -0.0025627000000000, -0.0056158300000000 ] - [ 0.0000051900000000, -0.0004894300000000, 0.0000255700000000 ] - [ -0.0456446500000000, 0.0541297700000000, -0.0007410800000000 ] - [ 0.0000942000000000, -0.0007659100000000, -0.0002239600000000 ] - [ 0.0002365500000000, 0.0010521700000000, 0.0002204400000000 ] - [ -0.0000406300000000, -0.0006931500000000, 0.0002234800000000 ] - [ 0.0005854700000000, 0.0006041600000000, 0.0002956500000000 ] - [ 0.0003825800000000, -0.0000476900000000, 0.0003121600000000 ] - [ -0.0000737800000000, 0.0004088700000000, -0.0003381400000000 ] - [ -0.0001939700000000, 0.0000727900000000, -0.0001589400000000 ] - [ 0.0039888900000000, -0.0032743500000000, 0.0009597000000000 ] - [ 0.0000069300000000, -0.0004266500000000, -0.0005258600000000 ] - [ -0.0000527200000000, 0.0000145100000000, 0.0009072300000000 ] - [ 0.0002106000000000, -0.0000181800000000, 0.0000313500000000 ] - [ 0.0004100200000000, -0.0004820200000000, 0.0007196400000000 ] - [ 0.0001128300000000, -0.0004184100000000, -0.0001797900000000 ] - [ -0.0000433900000000, -0.0010821100000000, 0.0001775300000000 ] - [ 0.0000763800000000, -0.0010324900000000, -0.0002602200000000 ] - [ -0.0003932500000000, -0.0003444900000000, -0.0006194100000000 ] - [ -0.0002023200000000, -0.0000351100000000, -0.0003925800000000 ] - [ 0.0002501900000000, -0.0005568900000000, 0.0002428200000000 ] - [ 0.0006222400000000, -0.0007505800000000, 0.0008920500000000 ] - [ -0.0004921800000000, 0.0008104700000000, -0.0005761500000000 ] - [ -0.0003761500000000, -0.0000520900000000, -0.0002674500000000 ] - [ -0.0001525900000000, 0.0004772000000000, 0.0001447300000000 ] - [ 0.0000021500000000, -0.0002483800000000, -0.0000288600000000 ] - [ -0.0006274200000000, -0.0016601900000000, 0.0056244800000000 ] - [ 0.0000046600000000, 0.0004119100000000, -0.0000261800000000 ] - [ -0.0001440700000000, -0.0007525100000000, -0.0008915800000000 ] - [ -0.0005153700000000, -0.0005498200000000, -0.0002440400000000 ] - [ 0.0000158300000000, 0.0006345900000000, 0.0008768900000000 ] - [ 0.0001385300000000, -0.0003168600000000, 0.0003812200000000 ] - [ 0.0002758200000000, 0.0001832900000000, 0.0006358600000000 ] - [ -0.0000028700000000, -0.0004976000000000, -0.0001263400000000 ] - [ 0.0005371100000000, -0.0012274600000000, -0.0004063900000000 ] - [ 0.0005446300000000, -0.0012309800000000, -0.0000434400000000 ] - [ 0.0000984000000000, -0.0004368700000000, 0.0000035700000000 ] - [ 0.0000954900000000, -0.0004359100000000, 0.0004475000000000 ] - [ 0.0003708900000000, 0.0001802800000000, 0.0007060200000000 ] - [ 0.0003746300000000, -0.0000285300000000, 0.0001903100000000 ] - [ 0.0000568200000000, 0.0006840300000000, -0.0001969700000000 ] - [ -0.0001919000000000, 0.0000228800000000, -0.0002307800000000 ] - [ 0.0039175000000000, -0.0032167300000000, -0.0019764900000000 ] - [ 0.0000047600000000, -0.0004234500000000, -0.0004906300000000 ] - [ -0.0000575700000000, 0.0009896900000000, -0.0000024800000000 ] - [ 0.0002155700000000, -0.0000273100000000, 0.0002687800000000 ] - [ 0.0000822000000000, 0.0005800400000000, 0.0007399300000000 ] - [ 0.0004246800000000, -0.0005014100000000, 0.0004629600000000 ] - [ 0.0002033300000000, -0.0003565500000000, 0.0001973600000000 ] - [ 0.0000037700000000, -0.0011529800000000, -0.0000084800000000 ] - [ -0.0001193100000000, 0.0002685500000000, -0.0005575300000000 ] - [ -0.0004095900000000, -0.0004693700000000, -0.0005066200000000 ] - [ 0.0005215200000000, 0.0015801600000000, -0.0006532200000000 ] - [ 0.0003856900000000, -0.0006696100000000, 0.0005199000000000 ] - [ -0.0004388800000000, 0.0003128300000000, -0.0002468500000000 ] - [ -0.0003503000000000, 0.0000374500000000, -0.0004141500000000 ] - [ 0.0000211700000000, -0.0002013700000000, 0.0000735200000000 ] - [ -0.0000193200000000, 0.0002166400000000, -0.0001476900000000 ] - [ 0.0002670500000000, 0.0010809000000000, -0.0006323600000000 ] - [ -0.0000027800000000, 0.0004087700000000, 0.0001256900000000 ] - [ -0.0002607600000000, 0.0015759800000000, 0.0006352200000000 ] - [ -0.0003796000000000, -0.0006686400000000, -0.0005206200000000 ] - [ 0.0000112200000000, 0.0006253900000000, 0.0001404600000000 ] - [ 0.0001435400000000, -0.0003112600000000, 0.0006396700000000 ]- atom: 67 displacement: [ -0.0017155401279773, 0.0000000000000000, 0.0098517471582100 ] forces: - [ 0.0001296200000000, -0.0005375900000000, 0.0003063900000000 ] - [ 0.0000672000000000, -0.0003712700000000, 0.0002949300000000 ] - [ -0.0004167400000000, 0.0002297300000000, 0.0015701800000000 ] - [ -0.0002446400000000, 0.0002300500000000, 0.0003735700000000 ] - [ 0.0002967600000000, -0.0001493300000000, -0.0001771600000000 ] - [ 0.0004396600000000, -0.0006130200000000, -0.0002893400000000 ] - [ -0.0000861400000000, 0.0006263600000000, -0.0007819700000000 ] - [ 0.0002315700000000, 0.0001704000000000, -0.0003315100000000 ] - [ -0.0001179500000000, -0.0008003900000000, -0.0000782900000000 ] - [ -0.0002059400000000, -0.0000692400000000, -0.0000466700000000 ] - [ -0.0018791300000000, 0.0020849000000000, 0.0032062400000000 ] - [ -0.0001447700000000, 0.0004529600000000, 0.0003414900000000 ] - [ 0.0001911700000000, 0.0004248800000000, -0.0009638800000000 ] - [ 0.0001535200000000, 0.0004309200000000, -0.0003668700000000 ] - [ -0.0002650100000000, -0.0002273700000000, 0.0000847400000000 ] - [ -0.0002066800000000, -0.0002848900000000, -0.0000970500000000 ] - [ 0.0004195800000000, -0.0003699200000000, 0.0007910100000000 ] - [ 0.0001502300000000, -0.0004490500000000, -0.0001902900000000 ] - [ 0.0000177300000000, 0.0006595900000000, 0.0016040500000000 ] - [ -0.0002419000000000, 0.0002383700000000, 0.0003679700000000 ] - [ 0.0014182500000000, -0.0014178700000000, 0.0020730800000000 ] - [ 0.0002266800000000, -0.0003100300000000, -0.0001987200000000 ] - [ 0.0005734500000000, -0.0001991100000000, -0.0009659700000000 ] - [ 0.0002455100000000, 0.0003328400000000, -0.0003306800000000 ] - [ -0.0000381200000000, -0.0004086700000000, -0.0003454100000000 ] - [ -0.0001508400000000, -0.0004457700000000, 0.0002098500000000 ] - [ -0.0002772500000000, 0.0007367400000000, 0.0003884100000000 ] - [ -0.0001825200000000, 0.0002964400000000, 0.0003262700000000 ] - [ 0.0000964800000000, 0.0004652300000000, -0.0006170000000000 ] - [ 0.0001556200000000, 0.0003965000000000, -0.0004257000000000 ] - [ -0.0002552500000000, -0.0002471400000000, -0.0002993100000000 ] - [ -0.0002298900000000, -0.0002812500000000, 0.0001747000000000 ] - [ -0.0004953800000000, -0.0005200600000000, 0.0006495500000000 ] - [ 0.0003688900000000, -0.0006942700000000, 0.0018958200000000 ] - [ -0.0001130800000000, 0.0011236800000000, -0.0003241400000000 ] - [ 0.0002565000000000, 0.0001083600000000, -0.0003528400000000 ] - [ 0.0003343200000000, -0.0006041700000000, -0.0003543000000000 ] - [ 0.0007007400000000, 0.0000785900000000, -0.0001188400000000 ] - [ -0.0001569800000000, 0.0007029200000000, -0.0001711800000000 ] - [ 0.0001698300000000, 0.0003626900000000, -0.0002131800000000 ] - [ -0.0000275100000000, -0.0001310300000000, -0.0006887700000000 ] - [ 0.0002957100000000, 0.0004563200000000, -0.0003051300000000 ] - [ -0.0001945500000000, 0.0001179300000000, -0.0003273800000000 ] - [ -0.0003877600000000, 0.0003808900000000, 0.0001517200000000 ] - [ 0.0001139000000000, 0.0002671300000000, -0.0025729800000000 ] - [ 0.0001059700000000, -0.0006856900000000, -0.0001877400000000 ] - [ 0.0160242000000000, -0.0172438100000000, 0.0275643100000000 ] - [ -0.0001253600000000, -0.0006667700000000, 0.0002783000000000 ] - [ -0.0234868700000000, 0.0221014400000000, 0.0338777900000000 ] - [ -0.0003086700000000, -0.0003688800000000, 0.0003920500000000 ] - [ 0.0001552800000000, 0.0005163200000000, -0.0005029900000000 ] - [ 0.0001107800000000, 0.0005598800000000, -0.0001776900000000 ] - [ -0.0004717000000000, -0.0004632500000000, -0.0022203500000000 ] - [ 0.0003391000000000, -0.0003423900000000, -0.0002866700000000 ] - [ -0.0002222300000000, 0.0006917800000000, -0.0006931500000000 ] - [ -0.0001255800000000, 0.0005590200000000, 0.0001051600000000 ] - [ 0.0007288700000000, 0.0009640200000000, -0.0008169400000000 ] - [ 0.0003893400000000, 0.0002031500000000, -0.0002937400000000 ] - [ -0.0005196700000000, 0.0006233700000000, -0.0005320400000000 ] - [ -0.0002550900000000, 0.0002617000000000, 0.0001133800000000 ] - [ -0.0001282900000000, -0.0010158700000000, -0.0001122900000000 ] - [ 0.0001945200000000, -0.0004382400000000, -0.0001697800000000 ] - [ -0.0002825700000000, -0.0006576100000000, 0.0010478600000000 ] - [ 0.0001591100000000, -0.0005196100000000, 0.0006875500000000 ] - [ 0.0001932600000000, 0.0039792100000000, 0.0031084200000000 ] - [ -0.0000100900000000, -0.0001038200000000, -0.0000596900000000 ] - [ 0.0095692700000000, -0.0083703400000000, -0.0771598400000000 ] - [ -0.0001127100000000, -0.0002706800000000, -0.0003309500000000 ] - [ 0.0002447700000000, -0.0003301200000000, 0.0012880200000000 ] - [ 0.0001045000000000, -0.0002803400000000, 0.0002874400000000 ] - [ 0.0000233900000000, 0.0004761700000000, 0.0010420600000000 ] - [ 0.0003839200000000, 0.0002427900000000, 0.0004150500000000 ] - [ -0.0001680500000000, 0.0001878900000000, 0.0003182600000000 ] - [ -0.0001126100000000, 0.0003836900000000, 0.0000933500000000 ] - [ -0.0022608500000000, 0.0021735400000000, -0.0024039700000000 ] - [ -0.0002846500000000, 0.0001983400000000, -0.0006847000000000 ] - [ 0.0000578500000000, -0.0003940600000000, 0.0004176000000000 ] - [ 0.0000192600000000, 0.0005119900000000, 0.0001541400000000 ] - [ 0.0003837000000000, -0.0003232900000000, 0.0004144900000000 ] - [ 0.0004125500000000, 0.0005111800000000, 0.0006898600000000 ] - [ -0.0000662500000000, -0.0010560500000000, 0.0002124900000000 ] - [ -0.0001528000000000, -0.0003384600000000, 0.0004838700000000 ] - [ -0.0002783000000000, -0.0001558500000000, -0.0002435600000000 ] - [ -0.0002620400000000, -0.0000841300000000, -0.0000540700000000 ] - [ 0.0005531400000000, 0.0000223300000000, 0.0000418100000000 ] - [ 0.0004398500000000, -0.0002649700000000, 0.0000645600000000 ] - [ -0.0000334800000000, 0.0003499900000000, 0.0003677000000000 ] - [ -0.0003762000000000, 0.0002208600000000, -0.0003466400000000 ] - [ -0.0000676700000000, -0.0003714700000000, 0.0007840700000000 ] - [ -0.0000002400000000, 0.0001031300000000, 0.0000487800000000 ] - [ 0.0002845200000000, -0.0031349800000000, 0.0027675000000000 ] - [ 0.0000124700000000, 0.0009769800000000, -0.0000557800000000 ] - [ -0.0004916300000000, -0.0000922800000000, -0.0005418300000000 ] - [ -0.0005831400000000, -0.0005474200000000, -0.0006975600000000 ] - [ -0.0001983900000000, -0.0005002800000000, 0.0010535100000000 ] - [ 0.0002995500000000, 0.0002592500000000, 0.0005856000000000 ] - [ -0.0003406400000000, -0.0004449200000000, -0.0005654600000000 ] - [ 0.0000011900000000, 0.0001145100000000, -0.0000671900000000 ] - [ -0.0000160300000000, -0.0003726600000000, -0.0006122400000000 ] - [ -0.0004976300000000, -0.0000125400000000, -0.0006955900000000 ] - [ 0.0001872700000000, -0.0000834700000000, 0.0003817900000000 ] - [ -0.0000312200000000, -0.0005208200000000, 0.0003437500000000 ] - [ 0.0003746800000000, -0.0002054800000000, 0.0008364700000000 ] - [ 0.0003845900000000, 0.0004585700000000, 0.0005881900000000 ] - [ -0.0000928800000000, 0.0003042000000000, 0.0005124900000000 ] - [ -0.0000863700000000, 0.0003133700000000, -0.0001250500000000 ] - [ 0.0003992200000000, -0.0004087400000000, -0.0018734200000000 ] - [ -0.0003377000000000, 0.0001732300000000, -0.0006996800000000 ] - [ 0.0004569500000000, 0.0005004900000000, 0.0002826300000000 ] - [ 0.0001136500000000, 0.0002798200000000, 0.0001696100000000 ] - [ -0.0002774900000000, -0.0003953100000000, 0.0007609100000000 ] - [ 0.0002458400000000, -0.0000706600000000, 0.0004631600000000 ] - [ 0.0002298000000000, -0.0008744900000000, 0.0006367500000000 ] - [ -0.0000038000000000, -0.0008227200000000, 0.0000277000000000 ] - [ -0.0002723300000000, -0.0001757700000000, 0.0001832700000000 ] - [ -0.0002596700000000, -0.0000915400000000, -0.0003917500000000 ] - [ -0.0040514900000000, -0.0003339900000000, 0.0042655900000000 ] - [ 0.0003755100000000, -0.0002088200000000, 0.0003414400000000 ] - [ -0.0004648500000000, -0.0000156700000000, -0.0000378100000000 ] - [ -0.0004240400000000, 0.0003723100000000, -0.0003130900000000 ] - [ 0.0000354700000000, -0.0000298700000000, 0.0000740300000000 ] - [ 0.0000914000000000, 0.0002187300000000, 0.0003070200000000 ] - [ 0.0000712300000000, 0.0012426600000000, -0.0004065300000000 ] - [ -0.0000152400000000, 0.0007683800000000, -0.0000943400000000 ] - [ 0.0030153800000000, -0.0004290000000000, 0.0015585600000000 ] - [ -0.0003756900000000, -0.0002247900000000, -0.0004028800000000 ] - [ 0.0007476300000000, 0.0005779400000000, 0.0010004900000000 ] - [ 0.0002783100000000, 0.0000966600000000, 0.0005427600000000 ]- atom: 67 displacement: [ 0.0017155401279773, 0.0000000000000000, -0.0098517471582100 ] forces: - [ 0.0001743900000000, -0.0003156800000000, -0.0008559700000000 ] - [ 0.0002352900000000, -0.0004847800000000, -0.0008445400000000 ] - [ -0.0000616700000000, 0.0002899900000000, -0.0010679900000000 ] - [ -0.0002285300000000, 0.0002946300000000, 0.0001310900000000 ] - [ 0.0001759400000000, -0.0003752500000000, -0.0003284500000000 ] - [ 0.0000316700000000, 0.0000914600000000, -0.0002188900000000 ] - [ 0.0005605000000000, -0.0001034000000000, 0.0002808300000000 ] - [ 0.0002414900000000, 0.0003538600000000, -0.0001728000000000 ] - [ -0.0001853300000000, -0.0000530900000000, 0.0006288000000000 ] - [ -0.0000972700000000, -0.0007857600000000, 0.0005971700000000 ] - [ 0.0016575600000000, -0.0013161500000000, -0.0027977800000000 ] - [ -0.0001586000000000, 0.0004009700000000, 0.0002069700000000 ] - [ 0.0001117000000000, 0.0004295500000000, 0.0004192700000000 ] - [ 0.0001495800000000, 0.0004230400000000, -0.0001811200000000 ] - [ -0.0002080900000000, -0.0002975700000000, 0.0004217400000000 ] - [ -0.0002666000000000, -0.0002386100000000, 0.0006043000000000 ] - [ -0.0001160900000000, -0.0004840800000000, -0.0013411800000000 ] - [ 0.0001530300000000, -0.0004051800000000, -0.0003590800000000 ] - [ -0.0004898900000000, -0.0001337800000000, -0.0011049500000000 ] - [ -0.0002315200000000, 0.0002851500000000, 0.0001368200000000 ] - [ -0.0010013800000000, 0.0009470600000000, -0.0026602700000000 ] - [ 0.0002464000000000, -0.0002139100000000, -0.0003066900000000 ] - [ -0.0001006100000000, 0.0007234200000000, 0.0004631700000000 ] - [ 0.0002278600000000, 0.0001910600000000, -0.0001735300000000 ] - [ -0.0002638200000000, -0.0004454600000000, 0.0008967500000000 ] - [ -0.0001523600000000, -0.0004082400000000, 0.0003398600000000 ] - [ -0.0000253200000000, 0.0001154900000000, 0.0001572700000000 ] - [ -0.0001205400000000, 0.0005581300000000, 0.0002219100000000 ] - [ 0.0002069300000000, 0.0003881400000000, 0.0000702400000000 ] - [ 0.0001475600000000, 0.0004578800000000, -0.0001220300000000 ] - [ -0.0002182900000000, -0.0002774100000000, 0.0008075200000000 ] - [ -0.0002437500000000, -0.0002431900000000, 0.0003314300000000 ] - [ -0.0001963300000000, -0.0002105900000000, -0.0001082500000000 ] - [ -0.0010539000000000, -0.0000449300000000, -0.0013458100000000 ] - [ 0.0003227500000000, 0.0000474600000000, -0.0000312800000000 ] - [ -0.0000467800000000, 0.0010695700000000, -0.0000045200000000 ] - [ 0.0003552300000000, -0.0001270400000000, -0.0001832900000000 ] - [ -0.0000105400000000, -0.0008121300000000, -0.0004190900000000 ] - [ -0.0000529900000000, 0.0004708000000000, 0.0005272900000000 ] - [ -0.0003821800000000, 0.0008145200000000, 0.0005715200000000 ] - [ 0.0007225400000000, 0.0008675500000000, 0.0001517500000000 ] - [ 0.0003951300000000, 0.0002753700000000, -0.0002341900000000 ] - [ -0.0004975700000000, 0.0006168400000000, 0.0008675400000000 ] - [ -0.0003032700000000, 0.0003504500000000, 0.0003879000000000 ] - [ 0.0000908900000000, -0.0014364100000000, 0.0022169400000000 ] - [ 0.0001038500000000, -0.0004889400000000, -0.0001673900000000 ] - [ -0.0157571300000000, 0.0156528000000000, -0.0270021700000000 ] - [ -0.0000849400000000, -0.0005076100000000, 0.0000783800000000 ] - [ 0.0219722400000000, -0.0219329500000000, -0.0327087800000000 ] - [ -0.0003818800000000, -0.0003636700000000, 0.0001469800000000 ] - [ 0.0000533500000000, 0.0006601100000000, 0.0001478900000000 ] - [ 0.0000987900000000, 0.0006143700000000, -0.0001792000000000 ] - [ 0.0011564800000000, -0.0002651200000000, 0.0016852100000000 ] - [ 0.0003511100000000, -0.0003901500000000, -0.0002509700000000 ] - [ 0.0000145700000000, 0.0004832700000000, 0.0010534700000000 ] - [ -0.0000833800000000, 0.0006156700000000, 0.0002522800000000 ] - [ -0.0000424200000000, -0.0002379600000000, 0.0002819900000000 ] - [ 0.0003009300000000, 0.0005294000000000, -0.0002454300000000 ] - [ -0.0001707000000000, 0.0001058300000000, 0.0010747800000000 ] - [ -0.0004360900000000, 0.0004707900000000, 0.0004264900000000 ] - [ 0.0003382900000000, -0.0001559900000000, -0.0002435200000000 ] - [ 0.0000159400000000, -0.0007376600000000, -0.0001858000000000 ] - [ 0.0000670600000000, -0.0005106400000000, -0.0006810300000000 ] - [ -0.0003685000000000, -0.0006573100000000, -0.0003294600000000 ] - [ -0.0001852600000000, -0.0040178200000000, -0.0030902200000000 ] - [ 0.0000100900000000, 0.0000238700000000, 0.0000596400000000 ] - [ -0.0093883500000000, 0.0073045900000000, 0.0759914000000000 ] - [ -0.0000823300000000, -0.0003361600000000, -0.0001173600000000 ] - [ -0.0000485000000000, -0.0002775300000000, -0.0008426300000000 ] - [ 0.0000902400000000, -0.0003265900000000, 0.0001611600000000 ] - [ 0.0007448200000000, 0.0000099800000000, -0.0002821100000000 ] - [ 0.0003810700000000, 0.0002454300000000, 0.0003484900000000 ] - [ -0.0000260300000000, 0.0004206000000000, -0.0007691400000000 ] - [ -0.0000827400000000, 0.0002220300000000, -0.0005438300000000 ] - [ 0.0016800500000000, -0.0018663200000000, 0.0013945000000000 ] - [ -0.0002708500000000, 0.0000848200000000, -0.0003342700000000 ] - [ 0.0001374200000000, 0.0010051800000000, 0.0000325800000000 ] - [ 0.0001763200000000, 0.0000939200000000, 0.0002965700000000 ] - [ 0.0001713300000000, 0.0000404300000000, 0.0006068000000000 ] - [ 0.0001427400000000, -0.0007987300000000, 0.0003318400000000 ] - [ 0.0000666900000000, -0.0006675400000000, -0.0002130600000000 ] - [ 0.0001537700000000, -0.0013912100000000, -0.0004862600000000 ] - [ -0.0002773400000000, -0.0001271100000000, -0.0007764000000000 ] - [ -0.0002940100000000, -0.0002006000000000, -0.0009673400000000 ] - [ 0.0002123200000000, -0.0005112200000000, 0.0007204600000000 ] - [ 0.0003245900000000, -0.0002213300000000, 0.0006971700000000 ] - [ -0.0007345100000000, 0.0001363200000000, -0.0011335200000000 ] - [ -0.0003891800000000, 0.0002673200000000, -0.0004158000000000 ] - [ 0.0000684500000000, 0.0004551300000000, -0.0007872300000000 ] - [ 0.0000003200000000, -0.0000227000000000, -0.0000479100000000 ] - [ -0.0002869200000000, 0.0048268900000000, -0.0027612100000000 ] - [ -0.0000125700000000, 0.0007479800000000, 0.0000563800000000 ] - [ -0.0002732400000000, -0.0003977100000000, -0.0002226400000000 ] - [ -0.0001819400000000, 0.0000608400000000, -0.0000657600000000 ] - [ 0.0007564100000000, 0.0007848200000000, -0.0000367500000000 ] - [ 0.0002560900000000, 0.0000243400000000, 0.0004332700000000 ] - [ 0.0003396300000000, 0.0003652400000000, 0.0005629900000000 ] - [ -0.0000012400000000, -0.0001955900000000, 0.0000665900000000 ] - [ -0.0001763400000000, -0.0002378900000000, 0.0001630800000000 ] - [ 0.0003000000000000, -0.0005910100000000, 0.0002466900000000 ] - [ 0.0000070900000000, -0.0005242300000000, 0.0000663000000000 ] - [ 0.0002261300000000, -0.0000856500000000, 0.0001044000000000 ] - [ 0.0003904700000000, 0.0006977500000000, -0.0000753800000000 ] - [ 0.0003800000000000, 0.0000279400000000, 0.0001744900000000 ] - [ -0.0001025000000000, 0.0003021000000000, -0.0009651100000000 ] - [ -0.0001085400000000, 0.0002941600000000, -0.0003239800000000 ] - [ -0.0009356600000000, 0.0006721300000000, 0.0008612200000000 ] - [ -0.0002192000000000, 0.0001115000000000, -0.0003191900000000 ] - [ -0.0002641400000000, 0.0001048000000000, 0.0001695000000000 ] - [ 0.0000809600000000, 0.0003273400000000, 0.0002805000000000 ] - [ 0.0008374200000000, 0.0001129200000000, 0.0002598900000000 ] - [ 0.0003102100000000, -0.0002131900000000, 0.0005574400000000 ] - [ -0.0002326000000000, -0.0008504900000000, -0.0006395800000000 ] - [ 0.0000036600000000, -0.0009025600000000, -0.0000277500000000 ] - [ -0.0002835500000000, -0.0001073900000000, -0.0012054200000000 ] - [ -0.0002965400000000, -0.0001924500000000, -0.0006278100000000 ] - [ 0.0047613100000000, -0.0001628600000000, -0.0034707700000000 ] - [ 0.0003894600000000, -0.0002790400000000, 0.0004217300000000 ] - [ -0.0002991800000000, 0.0005055400000000, -0.0007257200000000 ] - [ -0.0003401700000000, 0.0001145800000000, -0.0004486000000000 ] - [ -0.0000356100000000, 0.0001108500000000, -0.0000731700000000 ] - [ -0.0000920900000000, -0.0001403900000000, -0.0003063800000000 ] - [ -0.0000710000000000, 0.0004814600000000, 0.0004054800000000 ] - [ 0.0000150400000000, 0.0009575800000000, 0.0000945400000000 ] - [ -0.0037584500000000, -0.0000565300000000, -0.0023254300000000 ] - [ -0.0003891200000000, -0.0002631000000000, -0.0003595200000000 ] - [ -0.0001927900000000, -0.0002968900000000, 0.0000157100000000 ] - [ 0.0002776200000000, 0.0001874700000000, 0.0004763400000000 ]- atom: 71 displacement: [ 0.0099999984203223, 0.0000000000000000, -0.0000056208141689 ] forces: - [ 0.0001233800000000, -0.0004106000000000, -0.0002591900000000 ] - [ 0.0000836800000000, -0.0004039800000000, -0.0002880100000000 ] - [ -0.0003602000000000, 0.0003946600000000, -0.0001088900000000 ] - [ -0.0002404900000000, 0.0002612700000000, 0.0002545200000000 ] - [ 0.0002623300000000, -0.0002363100000000, -0.0002538800000000 ] - [ 0.0011379400000000, -0.0008792000000000, 0.0003031000000000 ] - [ 0.0005444300000000, 0.0004610600000000, -0.0000002200000000 ] - [ 0.0002444200000000, 0.0002586200000000, -0.0002521400000000 ] - [ -0.0001492500000000, -0.0004178300000000, 0.0002634300000000 ] - [ -0.0001738900000000, -0.0004454800000000, 0.0001326300000000 ] - [ 0.0019349400000000, 0.0004906600000000, -0.0016377200000000 ] - [ -0.0001539300000000, 0.0004290200000000, 0.0002666600000000 ] - [ 0.0022739100000000, 0.0003757100000000, 0.0016444900000000 ] - [ 0.0001485700000000, 0.0004252500000000, -0.0002678300000000 ] - [ -0.0002568500000000, -0.0002708800000000, 0.0002529900000000 ] - [ -0.0009780600000000, -0.0001500600000000, 0.0004139300000000 ] - [ 0.0004599000000000, -0.0006362700000000, -0.0005061900000000 ] - [ 0.0001571200000000, -0.0004236700000000, -0.0002735900000000 ] - [ -0.0002434800000000, 0.0002849100000000, 0.0003827900000000 ] - [ -0.0002267700000000, 0.0002615000000000, 0.0002692800000000 ] - [ -0.0004992300000000, -0.0003742700000000, -0.0004172800000000 ] - [ 0.0002161200000000, -0.0002532700000000, -0.0002556000000000 ] - [ 0.0001547800000000, 0.0002426500000000, -0.0002460600000000 ] - [ 0.0002083000000000, 0.0002538800000000, -0.0002754800000000 ] - [ -0.0002673100000000, -0.0005622400000000, 0.0006311300000000 ] - [ -0.0001504000000000, -0.0004281500000000, 0.0002731300000000 ] - [ -0.0000259600000000, 0.0001447000000000, -0.0000091000000000 ] - [ -0.0000588600000000, 0.0007170000000000, 0.0000360900000000 ] - [ 0.0002473900000000, 0.0001397800000000, -0.0000355300000000 ] - [ 0.0002807300000000, 0.0007118900000000, 0.0000106600000000 ] - [ 0.0006566400000000, 0.0003530100000000, -0.0002986700000000 ] - [ -0.0002120200000000, -0.0002890600000000, 0.0002560800000000 ] - [ -0.0003260200000000, -0.0003694700000000, 0.0002747500000000 ] - [ -0.0001113000000000, -0.0004756500000000, 0.0003844000000000 ] - [ -0.0000584500000000, 0.0006759300000000, -0.0003936900000000 ] - [ -0.0009242600000000, 0.0002157900000000, 0.0008461500000000 ] - [ 0.0003283400000000, -0.0003999000000000, -0.0002614800000000 ] - [ 0.0001082800000000, -0.0004819900000000, -0.0003361300000000 ] - [ -0.0001257200000000, 0.0007299100000000, 0.0001890300000000 ] - [ 0.0000327200000000, -0.0003930100000000, -0.0000491600000000 ] - [ -0.0021781100000000, 0.0006659000000000, -0.0005472200000000 ] - [ 0.0003324200000000, 0.0003648300000000, -0.0002785600000000 ] - [ 0.0315953700000000, -0.0211810100000000, -0.0209821500000000 ] - [ -0.0003241300000000, 0.0003677000000000, 0.0002756800000000 ] - [ 0.0000119000000000, -0.0006206900000000, -0.0003937000000000 ] - [ 0.0000904300000000, -0.0005906800000000, -0.0001786500000000 ] - [ -0.0001442000000000, -0.0005386600000000, 0.0003604000000000 ] - [ -0.0001074900000000, -0.0005838400000000, 0.0001787300000000 ] - [ -0.0006241500000000, -0.0002950900000000, 0.0002756600000000 ] - [ -0.0003774200000000, -0.0003459400000000, 0.0002534600000000 ] - [ 0.0319466800000000, 0.0219613100000000, 0.0211069700000000 ] - [ 0.0001254100000000, 0.0005866800000000, -0.0001834900000000 ] - [ 0.0005583200000000, -0.0002619100000000, -0.0003149400000000 ] - [ 0.0003448200000000, -0.0003617800000000, -0.0002781800000000 ] - [ -0.0026364900000000, 0.0002853300000000, 0.0004512300000000 ] - [ -0.0001162100000000, 0.0005904200000000, 0.0001869100000000 ] - [ 0.0004818900000000, 0.0013444600000000, -0.0000392400000000 ] - [ 0.0003255400000000, 0.0002237400000000, -0.0002799200000000 ] - [ -0.0013719900000000, 0.0007347800000000, -0.0007555600000000 ] - [ -0.0005092200000000, 0.0002778200000000, 0.0004839000000000 ] - [ 0.0001780000000000, -0.0005889900000000, -0.0001759000000000 ] - [ 0.0001941800000000, -0.0005537700000000, -0.0001585700000000 ] - [ -0.0000808000000000, -0.0006321100000000, 0.0002016900000000 ] - [ -0.0000970600000000, -0.0006027500000000, 0.0001641900000000 ] - [ 0.0000446700000000, -0.0001234800000000, -0.0000220600000000 ] - [ 0.0000111300000000, -0.0000341300000000, 0.0000235300000000 ] - [ 0.0002657100000000, -0.0005042800000000, -0.0005253400000000 ] - [ -0.0000900000000000, -0.0003033500000000, -0.0002211300000000 ] - [ -0.0000345000000000, -0.0004119600000000, 0.0005557000000000 ] - [ 0.0000998600000000, -0.0002967500000000, 0.0002307000000000 ] - [ -0.0795127600000000, 0.0004041700000000, 0.0003647600000000 ] - [ 0.0003867800000000, 0.0002438800000000, 0.0003807800000000 ] - [ -0.0000135800000000, 0.0001719200000000, -0.0000371400000000 ] - [ 0.0000542900000000, 0.0005434300000000, -0.0001403800000000 ] - [ -0.0004267700000000, 0.0002672500000000, -0.0008201200000000 ] - [ -0.0002822600000000, 0.0001357100000000, -0.0005157700000000 ] - [ 0.0002485800000000, 0.0000636900000000, 0.0001402800000000 ] - [ 0.0001803000000000, 0.0004356000000000, 0.0000353600000000 ] - [ 0.0003162200000000, -0.0001466000000000, 0.0005353100000000 ] - [ 0.0012481600000000, -0.0004800200000000, 0.0005337600000000 ] - [ 0.0000684800000000, -0.0008295700000000, 0.0000022000000000 ] - [ 0.0013355600000000, 0.0008079500000000, -0.0005776500000000 ] - [ -0.0003085600000000, -0.0001610800000000, -0.0004932500000000 ] - [ -0.0009321900000000, 0.0014242600000000, 0.0009776500000000 ] - [ 0.0003476800000000, -0.0002545200000000, 0.0003641100000000 ] - [ 0.0003347500000000, -0.0002409100000000, 0.0003274500000000 ] - [ 0.0010584100000000, 0.0002442600000000, -0.0003797800000000 ] - [ -0.0003825100000000, 0.0002437400000000, -0.0003809100000000 ] - [ 0.0013419200000000, -0.0016301900000000, 0.0005692100000000 ] - [ 0.0000682600000000, 0.0000070200000000, -0.0000021500000000 ] - [ 0.0000474400000000, 0.0008994300000000, 0.0000334500000000 ] - [ 0.0000046000000000, 0.0008588600000000, -0.0000019300000000 ] - [ -0.0003650400000000, -0.0002185400000000, -0.0003838500000000 ] - [ -0.0003540000000000, -0.0002674000000000, -0.0002721000000000 ] - [ 0.0006473300000000, 0.0003498200000000, 0.0007965200000000 ] - [ 0.0002889900000000, 0.0001480900000000, 0.0005135600000000 ] - [ -0.0000370100000000, -0.0000806100000000, -0.0000122200000000 ] - [ -0.0000077900000000, -0.0000334100000000, -0.0000126200000000 ] - [ -0.0001464500000000, -0.0002955400000000, -0.0002303700000000 ] - [ -0.0002335100000000, -0.0002911400000000, -0.0002563900000000 ] - [ 0.0001099500000000, -0.0002711300000000, 0.0001832600000000 ] - [ 0.0001204900000000, -0.0003601200000000, 0.0001437900000000 ] - [ 0.0011521100000000, 0.0001360300000000, 0.0004725500000000 ] - [ 0.0011519600000000, 0.0003517900000000, 0.0002910200000000 ] - [ 0.0029050200000000, 0.0004374700000000, -0.0041984000000000 ] - [ -0.0000997800000000, 0.0003066600000000, -0.0002314100000000 ] - [ -0.0002273700000000, 0.0001841200000000, -0.0004227000000000 ] - [ -0.0002578700000000, 0.0001210400000000, -0.0004567900000000 ] - [ 0.0030579700000000, 0.0001708400000000, 0.0041957400000000 ] - [ 0.0000962900000000, 0.0003003300000000, 0.0002305200000000 ] - [ -0.0003814800000000, -0.0016962800000000, -0.0009933700000000 ] - [ 0.0002483600000000, -0.0001236500000000, 0.0004910500000000 ] - [ 0.0027680300000000, 0.0029539100000000, -0.0000461800000000 ] - [ 0.0000028400000000, -0.0008762500000000, -0.0000080500000000 ] - [ 0.0006951700000000, 0.0001935900000000, -0.0005317500000000 ] - [ -0.0002417500000000, -0.0001382900000000, -0.0005333900000000 ] - [ 0.0005706600000000, -0.0002152900000000, 0.0004124600000000 ] - [ 0.0003891400000000, -0.0002482400000000, 0.0003923100000000 ] - [ -0.0005943900000000, 0.0000331100000000, -0.0003371700000000 ] - [ -0.0005943000000000, 0.0004544700000000, -0.0004272100000000 ] - [ 0.0000027200000000, 0.0000535200000000, 0.0000071200000000 ] - [ 0.0027591800000000, -0.0037679300000000, 0.0000566000000000 ] - [ -0.0000270100000000, 0.0009536000000000, -0.0000357200000000 ] - [ -0.0000072700000000, 0.0008461900000000, -0.0000111400000000 ] - [ -0.0005162900000000, -0.0002383900000000, -0.0004185100000000 ] - [ -0.0003840200000000, -0.0002419700000000, -0.0003813400000000 ] - [ 0.0001178900000000, 0.0001090500000000, 0.0005282100000000 ] - [ 0.0002323500000000, 0.0001545900000000, 0.0004972100000000 ]- atom: 71 displacement: [ -0.0099999984203223, 0.0000000000000000, 0.0000056208141689 ] forces: - [ 0.0001794400000000, -0.0004438200000000, -0.0002881400000000 ] - [ 0.0002196300000000, -0.0004498800000000, -0.0002597000000000 ] - [ -0.0001126500000000, 0.0001298700000000, 0.0006158400000000 ] - [ -0.0002330900000000, 0.0002631200000000, 0.0002516000000000 ] - [ 0.0002111100000000, -0.0002873200000000, -0.0002524200000000 ] - [ -0.0006727300000000, 0.0003657900000000, -0.0008173100000000 ] - [ -0.0000696900000000, 0.0000647100000000, -0.0005088400000000 ] - [ 0.0002290200000000, 0.0002656600000000, -0.0002545000000000 ] - [ -0.0001541900000000, -0.0004364600000000, 0.0002841400000000 ] - [ -0.0001304400000000, -0.0004087300000000, 0.0004122800000000 ] - [ -0.0023214600000000, 0.0003651000000000, 0.0022716200000000 ] - [ -0.0001494600000000, 0.0004253200000000, 0.0002804700000000 ] - [ -0.0020550300000000, 0.0004768000000000, -0.0022784500000000 ] - [ 0.0001545100000000, 0.0004289900000000, -0.0002795500000000 ] - [ -0.0002166300000000, -0.0002539100000000, 0.0002535200000000 ] - [ 0.0005072700000000, -0.0003724600000000, 0.0000927500000000 ] - [ -0.0001552400000000, -0.0002195500000000, -0.0000387400000000 ] - [ 0.0001462600000000, -0.0004306000000000, -0.0002741100000000 ] - [ -0.0002310700000000, 0.0002393500000000, 0.0001256700000000 ] - [ -0.0002466300000000, 0.0002627800000000, 0.0002370000000000 ] - [ 0.0009752300000000, -0.0001517100000000, -0.0000894300000000 ] - [ 0.0002570100000000, -0.0002705000000000, -0.0002510500000000 ] - [ 0.0003187300000000, 0.0002813600000000, -0.0002602400000000 ] - [ 0.0002648500000000, 0.0002703200000000, -0.0002314100000000 ] - [ -0.0000351200000000, -0.0002922000000000, -0.0000841500000000 ] - [ -0.0001528800000000, -0.0004259700000000, 0.0002740800000000 ] - [ -0.0002759200000000, 0.0007107400000000, 0.0005557400000000 ] - [ -0.0002435700000000, 0.0001368700000000, 0.0005109700000000 ] - [ 0.0000566300000000, 0.0007147500000000, -0.0005111600000000 ] - [ 0.0000241100000000, 0.0001412200000000, -0.0005570500000000 ] - [ -0.0011382000000000, -0.0008880600000000, 0.0008132100000000 ] - [ -0.0002615200000000, -0.0002359700000000, 0.0002504300000000 ] - [ -0.0003640200000000, -0.0003631700000000, 0.0002682100000000 ] - [ -0.0005791200000000, -0.0002549100000000, 0.0001587900000000 ] - [ 0.0002663400000000, 0.0004975200000000, 0.0000324600000000 ] - [ 0.0011357900000000, 0.0009598500000000, -0.0012117900000000 ] - [ 0.0003613700000000, -0.0003330200000000, -0.0002814000000000 ] - [ 0.0005833200000000, -0.0002479600000000, -0.0002064700000000 ] - [ -0.0000865500000000, 0.0004450300000000, 0.0001674600000000 ] - [ -0.0002546300000000, 0.0015658700000000, 0.0004195600000000 ] - [ 0.0028722400000000, 0.0000692700000000, 0.0000046300000000 ] - [ 0.0003575100000000, 0.0003678100000000, -0.0002642000000000 ] - [ -0.0318558100000000, 0.0212190900000000, 0.0208365800000000 ] - [ -0.0003662000000000, 0.0003645300000000, 0.0002661700000000 ] - [ 0.0001968500000000, -0.0005535900000000, 0.0000326700000000 ] - [ 0.0001195100000000, -0.0005836200000000, -0.0001805800000000 ] - [ -0.0000682300000000, -0.0006339800000000, -0.0000005000000000 ] - [ -0.0001031500000000, -0.0005902400000000, 0.0001803200000000 ] - [ -0.0000635200000000, -0.0004402900000000, 0.0002678500000000 ] - [ -0.0003131700000000, -0.0003864700000000, 0.0002878900000000 ] - [ -0.0313088100000000, -0.0200987100000000, -0.0207787200000000 ] - [ 0.0000847000000000, 0.0005874000000000, -0.0001758500000000 ] - [ 0.0001295200000000, -0.0004721700000000, -0.0002298700000000 ] - [ 0.0003448900000000, -0.0003709100000000, -0.0002635900000000 ] - [ 0.0024303000000000, 0.0008866700000000, -0.0000914800000000 ] - [ -0.0000934700000000, 0.0005840900000000, 0.0001728700000000 ] - [ 0.0001965300000000, -0.0006099600000000, -0.0005137200000000 ] - [ 0.0003623600000000, 0.0005080600000000, -0.0002600100000000 ] - [ 0.0006829400000000, -0.0000036800000000, 0.0013030700000000 ] - [ -0.0001833600000000, 0.0004546500000000, 0.0000600700000000 ] - [ 0.0000327600000000, -0.0005843800000000, -0.0001844800000000 ] - [ 0.0000166600000000, -0.0006197800000000, -0.0002024100000000 ] - [ -0.0001290200000000, -0.0005418600000000, 0.0001582800000000 ] - [ -0.0001128700000000, -0.0005713600000000, 0.0001961300000000 ] - [ -0.0000440700000000, 0.0000437000000000, 0.0000219400000000 ] - [ -0.0000108900000000, -0.0000469500000000, -0.0000234100000000 ] - [ -0.0004620800000000, -0.0000999100000000, 0.0000800100000000 ] - [ -0.0001048800000000, -0.0003035200000000, -0.0002274800000000 ] - [ 0.0002314300000000, -0.0001936000000000, -0.0001074800000000 ] - [ 0.0000948900000000, -0.0003100100000000, 0.0002179000000000 ] - [ 0.0795564700000000, 0.0000862800000000, 0.0004069300000000 ] - [ 0.0003789400000000, 0.0002440800000000, 0.0003821000000000 ] - [ -0.0001794800000000, 0.0004363200000000, -0.0004130700000000 ] - [ -0.0002460700000000, 0.0000650400000000, -0.0003110400000000 ] - [ -0.0001273000000000, 0.0000151400000000, -0.0001979700000000 ] - [ -0.0002737500000000, 0.0001481600000000, -0.0005029100000000 ] - [ -0.0000508400000000, 0.0005417900000000, 0.0003109200000000 ] - [ 0.0000161900000000, 0.0001699200000000, 0.0004149200000000 ] - [ 0.0002400900000000, -0.0001374400000000, 0.0004837900000000 ] - [ -0.0006961800000000, 0.0001965200000000, 0.0004844100000000 ] - [ -0.0000679200000000, -0.0008963400000000, -0.0000022600000000 ] - [ -0.0013455300000000, -0.0025502500000000, 0.0005811300000000 ] - [ -0.0002475100000000, -0.0001230600000000, -0.0005247900000000 ] - [ 0.0003973000000000, -0.0016877200000000, -0.0019807700000000 ] - [ 0.0004180600000000, -0.0002336700000000, 0.0003981100000000 ] - [ 0.0004306600000000, -0.0002475300000000, 0.0004358900000000 ] - [ -0.0018292200000000, 0.0002437700000000, -0.0003829600000000 ] - [ -0.0003836700000000, 0.0002443400000000, -0.0003819800000000 ] - [ -0.0013521000000000, 0.0017281300000000, -0.0005726200000000 ] - [ -0.0000677100000000, 0.0000745800000000, 0.0000021600000000 ] - [ -0.0000469000000000, 0.0008256100000000, -0.0000328400000000 ] - [ -0.0000046400000000, 0.0008668300000000, 0.0000021800000000 ] - [ -0.0004009900000000, -0.0002692400000000, -0.0003791400000000 ] - [ -0.0004118300000000, -0.0002217700000000, -0.0004913100000000 ] - [ -0.0000931600000000, -0.0000689000000000, 0.0002188500000000 ] - [ 0.0002668100000000, 0.0001359800000000, 0.0005048500000000 ] - [ 0.0000360800000000, -0.0000012900000000, 0.0000112900000000 ] - [ 0.0000075300000000, -0.0000480000000000, 0.0000119300000000 ] - [ -0.0000490100000000, -0.0003114400000000, -0.0002188500000000 ] - [ 0.0000377600000000, -0.0003154100000000, -0.0001935900000000 ] - [ 0.0000844500000000, -0.0003357000000000, 0.0002651300000000 ] - [ 0.0000731900000000, -0.0002475500000000, 0.0003052500000000 ] - [ -0.0003907300000000, 0.0003561200000000, 0.0002921000000000 ] - [ -0.0003907800000000, 0.0001319400000000, 0.0004699600000000 ] - [ -0.0030844100000000, 0.0001754200000000, 0.0037076400000000 ] - [ -0.0000950500000000, 0.0003006400000000, -0.0002172900000000 ] - [ -0.0003298300000000, 0.0001006700000000, -0.0005964700000000 ] - [ -0.0002981400000000, 0.0001625100000000, -0.0005619500000000 ] - [ -0.0028482800000000, 0.0004303800000000, -0.0037054400000000 ] - [ 0.0000983400000000, 0.0003064100000000, 0.0002182900000000 ] - [ 0.0009584800000000, 0.0013920300000000, 0.0019964500000000 ] - [ 0.0003075700000000, -0.0001598000000000, 0.0005271500000000 ] - [ -0.0027549200000000, -0.0046388500000000, 0.0000400600000000 ] - [ -0.0000031800000000, -0.0008498900000000, 0.0000074900000000 ] - [ -0.0012550700000000, -0.0004777900000000, -0.0004861900000000 ] - [ -0.0003139900000000, -0.0001454200000000, -0.0004855800000000 ] - [ 0.0001944000000000, -0.0002721000000000, 0.0003503400000000 ] - [ 0.0003766400000000, -0.0002396400000000, 0.0003705400000000 ] - [ -0.0001699900000000, 0.0004528900000000, -0.0004240900000000 ] - [ -0.0001698600000000, 0.0000355200000000, -0.0003370500000000 ] - [ -0.0000031000000000, 0.0000282900000000, -0.0000068900000000 ] - [ -0.0027458400000000, 0.0038083200000000, -0.0000501800000000 ] - [ 0.0000263200000000, 0.0007721800000000, 0.0000356300000000 ] - [ 0.0000069900000000, 0.0008793000000000, 0.0000114400000000 ] - [ -0.0002485500000000, -0.0002493600000000, -0.0003444300000000 ] - [ -0.0003816700000000, -0.0002458500000000, -0.0003812400000000 ] - [ 0.0004376700000000, 0.0001745500000000, 0.0004915800000000 ] - [ 0.0003228500000000, 0.0001292700000000, 0.0005219100000000 ]- atom: 71 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001937800000000, -0.0005711500000000, -0.0004120300000000 ] - [ 0.0001381800000000, -0.0003583200000000, -0.0001360500000000 ] - [ -0.0002318000000000, 0.0005457600000000, 0.0002617600000000 ] - [ -0.0002598700000000, 0.0000808300000000, 0.0002138400000000 ] - [ 0.0001864100000000, -0.0005863300000000, -0.0003158000000000 ] - [ -0.0001578300000000, 0.0025128800000000, -0.0013327300000000 ] - [ 0.0003453800000000, 0.0006562200000000, -0.0007410600000000 ] - [ 0.0002533900000000, 0.0000803500000000, -0.0002266200000000 ] - [ -0.0001399700000000, -0.0005570400000000, 0.0003972800000000 ] - [ -0.0002998200000000, -0.0004696600000000, -0.0002296300000000 ] - [ -0.0002868800000000, 0.0012562500000000, 0.0006103900000000 ] - [ -0.0001710200000000, 0.0001178600000000, 0.0002767800000000 ] - [ 0.0003114600000000, 0.0012535800000000, 0.0000716900000000 ] - [ 0.0001717400000000, 0.0001180900000000, -0.0002703900000000 ] - [ -0.0001869300000000, -0.0005385400000000, 0.0003427100000000 ] - [ -0.0000339800000000, -0.0000082900000000, -0.0001352100000000 ] - [ 0.0000122500000000, -0.0000175100000000, -0.0007839300000000 ] - [ 0.0001579700000000, -0.0006178800000000, -0.0002435600000000 ] - [ -0.0000764500000000, 0.0002195500000000, -0.0002197900000000 ] - [ -0.0002538500000000, 0.0001371900000000, 0.0003607600000000 ] - [ 0.0000328000000000, -0.0000055800000000, -0.0006423000000000 ] - [ 0.0001863500000000, -0.0005369700000000, -0.0001608400000000 ] - [ 0.0002443300000000, 0.0003244200000000, -0.0001145100000000 ] - [ 0.0002134200000000, 0.0001181900000000, -0.0003747300000000 ] - [ -0.0001303300000000, -0.0001367000000000, 0.0002780700000000 ] - [ -0.0001507100000000, -0.0006223700000000, 0.0002340900000000 ] - [ -0.0003162600000000, -0.0001480900000000, -0.0000468500000000 ] - [ -0.0000514100000000, -0.0000460400000000, 0.0006551800000000 ] - [ 0.0000504000000000, -0.0000478700000000, 0.0001066100000000 ] - [ 0.0003163200000000, -0.0001529800000000, -0.0005944200000000 ] - [ 0.0001730500000000, 0.0026189500000000, -0.0009137100000000 ] - [ -0.0001854400000000, -0.0005870100000000, 0.0001864700000000 ] - [ -0.0002537400000000, -0.0007594500000000, 0.0002448800000000 ] - [ -0.0005037900000000, 0.0000647800000000, 0.0003474800000000 ] - [ 0.0001481200000000, -0.0001409900000000, -0.0003986300000000 ] - [ -0.0001492600000000, 0.0003477000000000, 0.0007122000000000 ] - [ 0.0002573300000000, -0.0006893800000000, -0.0002788700000000 ] - [ 0.0003667300000000, -0.0000643200000000, -0.0003657500000000 ] - [ 0.0000484900000000, -0.0001076500000000, 0.0005354400000000 ] - [ -0.0013332700000000, -0.0009172500000000, 0.0008375700000000 ] - [ 0.0015594900000000, 0.0033185100000000, 0.0015306800000000 ] - [ 0.0003850900000000, -0.0002542300000000, -0.0002096300000000 ] - [ -0.0198103900000000, 0.0215598000000000, 0.0170399200000000 ] - [ -0.0003890400000000, -0.0002557900000000, 0.0002435400000000 ] - [ 0.0002785400000000, 0.0000925800000000, -0.0003054600000000 ] - [ 0.0000453000000000, -0.0009795900000000, -0.0001557000000000 ] - [ -0.0002696800000000, 0.0000867300000000, 0.0001421400000000 ] - [ -0.0000481600000000, -0.0009902200000000, 0.0001239400000000 ] - [ -0.0003143300000000, -0.0000472600000000, 0.0001179400000000 ] - [ -0.0003245000000000, -0.0007148100000000, 0.0003154400000000 ] - [ 0.0200150000000000, 0.0218595000000000, 0.0171240500000000 ] - [ 0.0001485000000000, -0.0000340500000000, -0.0002062400000000 ] - [ 0.0004490000000000, 0.0000739800000000, -0.0001484800000000 ] - [ 0.0002598000000000, -0.0007454400000000, -0.0003736400000000 ] - [ -0.0013197600000000, 0.0035577600000000, 0.0019910700000000 ] - [ -0.0001455300000000, -0.0000334800000000, 0.0002423000000000 ] - [ 0.0015791200000000, -0.0011401500000000, 0.0003842400000000 ] - [ 0.0001910300000000, -0.0003285800000000, 0.0000864400000000 ] - [ -0.0000901300000000, 0.0001353100000000, 0.0011646500000000 ] - [ -0.0003891800000000, -0.0003654800000000, 0.0000548200000000 ] - [ -0.0000148100000000, -0.0008192900000000, -0.0001141800000000 ] - [ 0.0000924300000000, -0.0006721600000000, -0.0003032200000000 ] - [ -0.0001843600000000, -0.0007174100000000, 0.0000380400000000 ] - [ 0.0000668700000000, -0.0008256400000000, 0.0002792600000000 ] - [ -0.0000755900000000, -0.0002008900000000, 0.0000845500000000 ] - [ 0.0000219400000000, 0.0001955100000000, 0.0000555500000000 ] - [ -0.0000319500000000, -0.0006641600000000, 0.0000216600000000 ] - [ -0.0001965500000000, -0.0000119900000000, -0.0002439100000000 ] - [ -0.0001610500000000, -0.0008708000000000, 0.0000724600000000 ] - [ 0.0002040700000000, -0.0000075700000000, 0.0002674300000000 ] - [ -0.0000956900000000, -0.0606758000000000, -0.0397708900000000 ] - [ 0.0003831000000000, 0.0006917900000000, 0.0005134400000000 ] - [ -0.0002005300000000, 0.0006154000000000, -0.0005137700000000 ] - [ 0.0002736100000000, 0.0008106800000000, -0.0001381400000000 ] - [ 0.0000115800000000, -0.0004603300000000, -0.0006707300000000 ] - [ -0.0004153800000000, 0.0004789500000000, -0.0004676900000000 ] - [ -0.0002769400000000, 0.0008113100000000, 0.0003146200000000 ] - [ 0.0002002800000000, 0.0006102200000000, -0.0000653700000000 ] - [ 0.0000591800000000, 0.0003666500000000, 0.0005825300000000 ] - [ 0.0002253800000000, -0.0007296800000000, -0.0001653400000000 ] - [ 0.0000282100000000, -0.0003430200000000, -0.0000426200000000 ] - [ 0.0014978100000000, 0.0000243400000000, -0.0006695600000000 ] - [ -0.0000985500000000, 0.0003618300000000, -0.0006401800000000 ] - [ 0.0002506200000000, 0.0032773900000000, 0.0033446000000000 ] - [ 0.0003937300000000, -0.0000054000000000, 0.0003651300000000 ] - [ 0.0003799000000000, -0.0003366000000000, 0.0004814100000000 ] - [ -0.0003830500000000, -0.0011603400000000, -0.0002929600000000 ] - [ -0.0003829800000000, 0.0006864300000000, -0.0005320900000000 ] - [ -0.0015166600000000, 0.0009388100000000, -0.0006652800000000 ] - [ -0.0000287700000000, 0.0005612000000000, -0.0000440900000000 ] - [ 0.0000221600000000, 0.0004367700000000, 0.0000822100000000 ] - [ -0.0000041600000000, 0.0011360500000000, 0.0000108100000000 ] - [ -0.0003575600000000, -0.0000837800000000, -0.0003088500000000 ] - [ -0.0004056000000000, -0.0003199800000000, -0.0003703400000000 ] - [ 0.0001838200000000, -0.0002425100000000, 0.0007531600000000 ] - [ 0.0004053200000000, 0.0004516500000000, 0.0004788900000000 ] - [ -0.0000067700000000, -0.0003646800000000, 0.0000830100000000 ] - [ 0.0000149200000000, 0.0002286000000000, 0.0000305200000000 ] - [ -0.0001321500000000, -0.0000311900000000, -0.0000127200000000 ] - [ -0.0002571500000000, -0.0002400100000000, -0.0007105900000000 ] - [ 0.0002043800000000, -0.0000971000000000, 0.0001130400000000 ] - [ 0.0000057500000000, -0.0003723200000000, 0.0004739900000000 ] - [ 0.0004925000000000, 0.0009020400000000, 0.0005632500000000 ] - [ 0.0002724500000000, 0.0009014700000000, 0.0005642300000000 ] - [ -0.0008831600000000, -0.0015204100000000, -0.0002680200000000 ] - [ 0.0000612300000000, 0.0007290400000000, -0.0002333500000000 ] - [ -0.0001675400000000, 0.0000670900000000, -0.0002558400000000 ] - [ -0.0003900900000000, 0.0003577400000000, -0.0006367100000000 ] - [ 0.0008573600000000, -0.0015170700000000, 0.0001638400000000 ] - [ -0.0000598300000000, 0.0007279000000000, 0.0002175000000000 ] - [ -0.0002530700000000, 0.0032765100000000, 0.0044209800000000 ] - [ 0.0000957600000000, 0.0003642100000000, 0.0003778200000000 ] - [ 0.0051395900000000, 0.0014384400000000, -0.0007757400000000 ] - [ 0.0000044800000000, -0.0003944400000000, -0.0000163700000000 ] - [ -0.0002305500000000, -0.0007424600000000, -0.0011859400000000 ] - [ -0.0000564200000000, 0.0003695000000000, -0.0004364500000000 ] - [ 0.0003547400000000, -0.0005883500000000, 0.0005580000000000 ] - [ 0.0003874300000000, 0.0000232100000000, 0.0003114600000000 ] - [ -0.0005930300000000, 0.0009488700000000, -0.0006481900000000 ] - [ -0.0001735900000000, 0.0009489900000000, -0.0006522800000000 ] - [ -0.0000040400000000, 0.0005095200000000, -0.0000154200000000 ] - [ -0.0050831700000000, 0.0023222400000000, -0.0007720700000000 ] - [ 0.0000823500000000, 0.0008703400000000, 0.0000523800000000 ] - [ -0.0000055100000000, 0.0010187000000000, -0.0000163200000000 ] - [ -0.0003776500000000, -0.0006606900000000, -0.0003848700000000 ] - [ -0.0003809400000000, 0.0000426900000000, -0.0002762600000000 ] - [ 0.0004290000000000, 0.0001833700000000, 0.0000069500000000 ] - [ 0.0003374300000000, 0.0004303300000000, 0.0007358000000000 ]- atom: 71 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001096800000000, -0.0002831400000000, -0.0001376100000000 ] - [ 0.0001655500000000, -0.0004965100000000, -0.0004131300000000 ] - [ -0.0002412100000000, -0.0000227800000000, 0.0002442600000000 ] - [ -0.0002134400000000, 0.0004433900000000, 0.0002899700000000 ] - [ 0.0002870400000000, 0.0000621200000000, -0.0001881300000000 ] - [ 0.0006365300000000, -0.0031274300000000, 0.0009114200000000 ] - [ 0.0001267400000000, -0.0001339400000000, 0.0002358000000000 ] - [ 0.0002201000000000, 0.0004437400000000, -0.0002775900000000 ] - [ -0.0001629100000000, -0.0002970700000000, 0.0001527100000000 ] - [ -0.0000028500000000, -0.0003847700000000, 0.0007797200000000 ] - [ -0.0000028400000000, -0.0003999000000000, -0.0000704300000000 ] - [ -0.0001321000000000, 0.0007362200000000, 0.0002726200000000 ] - [ 0.0000056200000000, -0.0004018300000000, -0.0006113200000000 ] - [ 0.0001315500000000, 0.0007359500000000, -0.0002790300000000 ] - [ -0.0002863100000000, 0.0000140500000000, 0.0001614700000000 ] - [ -0.0004392600000000, -0.0005183500000000, 0.0006401100000000 ] - [ 0.0002897100000000, -0.0008348400000000, 0.0002353100000000 ] - [ 0.0001455100000000, -0.0002364200000000, -0.0003062900000000 ] - [ -0.0003962300000000, 0.0003048200000000, 0.0007231400000000 ] - [ -0.0002191600000000, 0.0003868800000000, 0.0001432100000000 ] - [ 0.0004405900000000, -0.0005164100000000, 0.0001375900000000 ] - [ 0.0002868600000000, 0.0000128400000000, -0.0003432300000000 ] - [ 0.0002293000000000, 0.0002004500000000, -0.0003895600000000 ] - [ 0.0002602400000000, 0.0004059200000000, -0.0001296300000000 ] - [ -0.0001724200000000, -0.0007163500000000, 0.0002696100000000 ] - [ -0.0001524400000000, -0.0002317300000000, 0.0003154000000000 ] - [ 0.0000123500000000, 0.0010017700000000, 0.0005962100000000 ] - [ -0.0002525200000000, 0.0009008600000000, -0.0001059000000000 ] - [ 0.0002520500000000, 0.0009009700000000, -0.0006556900000000 ] - [ -0.0000135600000000, 0.0010072600000000, 0.0000452600000000 ] - [ -0.0006409100000000, -0.0030518400000000, 0.0013351100000000 ] - [ -0.0002878400000000, 0.0000625000000000, 0.0003177500000000 ] - [ -0.0004361700000000, 0.0000261600000000, 0.0002996800000000 ] - [ -0.0001849600000000, -0.0007999700000000, 0.0001971400000000 ] - [ 0.0000615400000000, 0.0013154200000000, 0.0000391800000000 ] - [ 0.0003581900000000, 0.0008240800000000, -0.0010743000000000 ] - [ 0.0004320700000000, -0.0000435300000000, -0.0002655700000000 ] - [ 0.0003221700000000, -0.0006703700000000, -0.0001803800000000 ] - [ -0.0002580200000000, 0.0012819500000000, -0.0001767100000000 ] - [ 0.0011293000000000, 0.0020929600000000, -0.0004809100000000 ] - [ -0.0008645500000000, -0.0025981700000000, -0.0020810500000000 ] - [ 0.0003051200000000, 0.0009869900000000, -0.0003335600000000 ] - [ 0.0197037100000000, -0.0210656800000000, -0.0170532900000000 ] - [ -0.0003012400000000, 0.0009880400000000, 0.0002989300000000 ] - [ -0.0000667000000000, -0.0012657400000000, -0.0000583000000000 ] - [ 0.0001652300000000, -0.0001944600000000, -0.0002052800000000 ] - [ 0.0000597500000000, -0.0012601600000000, 0.0002216800000000 ] - [ -0.0001623500000000, -0.0001837900000000, 0.0002369200000000 ] - [ -0.0003751100000000, -0.0006841200000000, 0.0004286900000000 ] - [ -0.0003652300000000, -0.0000181900000000, 0.0002280900000000 ] - [ -0.0192262000000000, -0.0204510900000000, -0.0169296400000000 ] - [ 0.0000617100000000, 0.0012079500000000, -0.0001536600000000 ] - [ 0.0002412100000000, -0.0008052800000000, -0.0003972700000000 ] - [ 0.0004301400000000, 0.0000125100000000, -0.0001696400000000 ] - [ 0.0011146900000000, -0.0023707700000000, -0.0016236800000000 ] - [ -0.0000640900000000, 0.0012076300000000, 0.0001183500000000 ] - [ -0.0008822800000000, 0.0018710300000000, -0.0009219200000000 ] - [ 0.0004994200000000, 0.0010611000000000, -0.0006293900000000 ] - [ -0.0006019100000000, 0.0005991800000000, -0.0006215900000000 ] - [ -0.0003013500000000, 0.0010971200000000, 0.0004886600000000 ] - [ 0.0002245100000000, -0.0003547400000000, -0.0002476800000000 ] - [ 0.0001180000000000, -0.0005025200000000, -0.0000595500000000 ] - [ -0.0000269700000000, -0.0004555700000000, 0.0003239700000000 ] - [ -0.0002788000000000, -0.0003476400000000, 0.0000820200000000 ] - [ 0.0000751400000000, 0.0001178100000000, -0.0000851300000000 ] - [ -0.0000218300000000, -0.0002773800000000, -0.0000558900000000 ] - [ -0.0001628200000000, 0.0000559600000000, -0.0004745700000000 ] - [ 0.0000018800000000, -0.0005950200000000, -0.0002068700000000 ] - [ 0.0003550800000000, 0.0002622600000000, 0.0003794900000000 ] - [ -0.0000093800000000, -0.0005995000000000, 0.0001832700000000 ] - [ -0.0003668400000000, 0.0611769200000000, 0.0405343400000000 ] - [ 0.0003832400000000, -0.0002039100000000, 0.0002495400000000 ] - [ 0.0000049300000000, -0.0000089300000000, 0.0000632400000000 ] - [ -0.0004685500000000, -0.0002026000000000, -0.0003117600000000 ] - [ -0.0005682700000000, 0.0007455200000000, -0.0003494600000000 ] - [ -0.0001406100000000, -0.0001950700000000, -0.0005515300000000 ] - [ 0.0004713600000000, -0.0002053700000000, 0.0001352000000000 ] - [ -0.0000064800000000, -0.0000027500000000, 0.0005161300000000 ] - [ 0.0004971200000000, -0.0006508300000000, 0.0004369100000000 ] - [ 0.0003297900000000, 0.0004487100000000, 0.0011875200000000 ] - [ -0.0000280400000000, -0.0013832300000000, 0.0000423400000000 ] - [ -0.0015115300000000, -0.0017587900000000, 0.0006732000000000 ] - [ -0.0004575400000000, -0.0006457100000000, -0.0003789600000000 ] - [ -0.0008169600000000, -0.0035967900000000, -0.0044123600000000 ] - [ 0.0003727900000000, -0.0004822500000000, 0.0003975300000000 ] - [ 0.0003863800000000, -0.0001505000000000, 0.0002810800000000 ] - [ -0.0003828100000000, 0.0016482000000000, -0.0004696600000000 ] - [ -0.0003834100000000, -0.0001984100000000, -0.0002307300000000 ] - [ 0.0015029200000000, -0.0008488800000000, 0.0006618500000000 ] - [ 0.0000288100000000, -0.0004795100000000, 0.0000444100000000 ] - [ -0.0000224400000000, 0.0012895600000000, -0.0000823300000000 ] - [ 0.0000041400000000, 0.0005899700000000, -0.0000103800000000 ] - [ -0.0004083400000000, -0.0004045700000000, -0.0004540800000000 ] - [ -0.0003599800000000, -0.0001668100000000, -0.0003917000000000 ] - [ 0.0003722800000000, 0.0005275000000000, 0.0002682900000000 ] - [ 0.0001509100000000, -0.0001677900000000, 0.0005402500000000 ] - [ 0.0000072600000000, 0.0002837100000000, -0.0000830700000000 ] - [ -0.0000147200000000, -0.0003105700000000, -0.0000308800000000 ] - [ -0.0000622500000000, -0.0005758600000000, -0.0004378600000000 ] - [ 0.0000637100000000, -0.0003673200000000, 0.0002618800000000 ] - [ -0.0000095500000000, -0.0005101200000000, 0.0003376300000000 ] - [ 0.0001896000000000, -0.0002338000000000, -0.0000227300000000 ] - [ 0.0002725200000000, -0.0004136400000000, 0.0002002300000000 ] - [ 0.0004923500000000, -0.0004142500000000, 0.0001979800000000 ] - [ 0.0006731200000000, 0.0021206800000000, -0.0001709100000000 ] - [ -0.0002557600000000, -0.0001218300000000, -0.0002174400000000 ] - [ -0.0003877900000000, 0.0002156500000000, -0.0007638900000000 ] - [ -0.0001658100000000, -0.0000737700000000, -0.0003823900000000 ] - [ -0.0006781400000000, 0.0021308700000000, 0.0002747500000000 ] - [ 0.0002545500000000, -0.0001210400000000, 0.0002335700000000 ] - [ 0.0007990800000000, -0.0035258800000000, -0.0033530800000000 ] - [ 0.0004604400000000, -0.0006483300000000, 0.0006416000000000 ] - [ -0.0050956300000000, -0.0031450600000000, 0.0007623900000000 ] - [ -0.0000043600000000, -0.0013319600000000, 0.0000158500000000 ] - [ -0.0003263900000000, 0.0004552900000000, 0.0001640800000000 ] - [ -0.0004996100000000, -0.0006534300000000, -0.0005826800000000 ] - [ 0.0004113900000000, 0.0000997900000000, 0.0002045200000000 ] - [ 0.0003788800000000, -0.0005111500000000, 0.0004514400000000 ] - [ -0.0001738900000000, -0.0004611100000000, -0.0001146300000000 ] - [ -0.0005931400000000, -0.0004609500000000, -0.0001102800000000 ] - [ 0.0000041200000000, -0.0004276100000000, 0.0000158200000000 ] - [ 0.0051271400000000, -0.0022605500000000, 0.0007856900000000 ] - [ -0.0000815600000000, 0.0008548900000000, -0.0000521900000000 ] - [ 0.0000056100000000, 0.0007072900000000, 0.0000170700000000 ] - [ -0.0003885900000000, 0.0001719900000000, -0.0003779400000000 ] - [ -0.0003850200000000, -0.0005304000000000, -0.0004863000000000 ] - [ 0.0001284700000000, 0.0001005800000000, 0.0010103000000000 ] - [ 0.0002187500000000, -0.0001466500000000, 0.0002832500000000 ]- atom: 71 displacement: [ -0.0017155401279773, 0.0000000000000000, 0.0098517471582100 ] forces: - [ 0.0001820700000000, -0.0005276300000000, -0.0003914700000000 ] - [ 0.0001653100000000, -0.0003138900000000, -0.0003822000000000 ] - [ -0.0003506400000000, 0.0005186700000000, -0.0002439600000000 ] - [ -0.0002465400000000, 0.0001927700000000, 0.0002203300000000 ] - [ 0.0002056600000000, -0.0004306600000000, -0.0002343800000000 ] - [ 0.0005246100000000, -0.0015174100000000, 0.0017863400000000 ] - [ 0.0001656800000000, 0.0002301300000000, -0.0012783500000000 ] - [ 0.0002388700000000, 0.0002233700000000, -0.0002584200000000 ] - [ -0.0001710100000000, -0.0003936000000000, 0.0002426100000000 ] - [ -0.0003137200000000, -0.0005736600000000, -0.0002402100000000 ] - [ -0.0026057600000000, 0.0007780000000000, 0.0030060000000000 ] - [ -0.0001600600000000, 0.0003297900000000, 0.0002888400000000 ] - [ 0.0018041100000000, 0.0007995400000000, 0.0017235100000000 ] - [ 0.0001600500000000, 0.0003297400000000, -0.0002593200000000 ] - [ -0.0002220500000000, -0.0003055200000000, 0.0003146700000000 ] - [ 0.0000392200000000, -0.0005822900000000, 0.0003755900000000 ] - [ 0.0001193100000000, -0.0003880500000000, -0.0012466000000000 ] - [ 0.0001569800000000, -0.0004666300000000, -0.0002774600000000 ] - [ -0.0000706400000000, 0.0001071100000000, -0.0003020400000000 ] - [ -0.0002153900000000, 0.0003026200000000, 0.0002153200000000 ] - [ 0.0002199600000000, -0.0005446100000000, -0.0000730800000000 ] - [ 0.0002284400000000, -0.0003080700000000, -0.0001894600000000 ] - [ 0.0002433200000000, 0.0003851800000000, -0.0003529800000000 ] - [ 0.0002090700000000, 0.0001696000000000, -0.0003623000000000 ] - [ 0.0000061600000000, -0.0001242800000000, -0.0003701400000000 ] - [ -0.0001483600000000, -0.0004946200000000, 0.0002374800000000 ] - [ -0.0003829500000000, 0.0001127900000000, 0.0004020300000000 ] - [ -0.0003009200000000, 0.0005167400000000, 0.0005285600000000 ] - [ 0.0002689400000000, 0.0006166400000000, -0.0001047100000000 ] - [ 0.0003401900000000, 0.0000113700000000, -0.0002439800000000 ] - [ -0.0008363400000000, -0.0016782200000000, 0.0024352500000000 ] - [ -0.0002122600000000, -0.0004215100000000, 0.0002712100000000 ] - [ -0.0002219100000000, -0.0005229000000000, 0.0001418000000000 ] - [ -0.0005120700000000, -0.0001101900000000, -0.0003782600000000 ] - [ 0.0003179100000000, 0.0001840200000000, 0.0001129900000000 ] - [ -0.0000835800000000, 0.0006185200000000, 0.0006678400000000 ] - [ 0.0003792300000000, -0.0004140700000000, -0.0003809100000000 ] - [ 0.0002601100000000, -0.0004144200000000, -0.0008108800000000 ] - [ 0.0000806900000000, 0.0005109300000000, 0.0005243800000000 ] - [ -0.0014831200000000, -0.0007009600000000, 0.0019920400000000 ] - [ -0.0005785700000000, 0.0025767100000000, 0.0025076600000000 ] - [ 0.0003864100000000, 0.0001499800000000, -0.0001678700000000 ] - [ -0.0240997800000000, 0.0201039200000000, 0.0231557500000000 ] - [ -0.0003493700000000, 0.0001836000000000, 0.0003236600000000 ] - [ -0.0000068900000000, -0.0005323500000000, -0.0008591000000000 ] - [ 0.0000799200000000, -0.0007048800000000, -0.0002224300000000 ] - [ -0.0000170400000000, -0.0005048800000000, -0.0005726900000000 ] - [ -0.0000990900000000, -0.0007061500000000, 0.0001154800000000 ] - [ -0.0001416400000000, -0.0004764300000000, -0.0002716700000000 ] - [ -0.0003993200000000, -0.0004408700000000, 0.0001797500000000 ] - [ 0.0136022000000000, 0.0136288100000000, 0.0158933000000000 ] - [ 0.0001024000000000, 0.0004052200000000, -0.0001219700000000 ] - [ 0.0004784700000000, -0.0001152700000000, -0.0009091100000000 ] - [ 0.0002712600000000, -0.0005274000000000, -0.0003919300000000 ] - [ 0.0016838700000000, 0.0028931600000000, 0.0028539500000000 ] - [ -0.0001417200000000, 0.0003709200000000, 0.0002770600000000 ] - [ 0.0016800300000000, -0.0012683400000000, 0.0014645700000000 ] - [ 0.0001686000000000, 0.0003377100000000, 0.0000775500000000 ] - [ 0.0001976200000000, 0.0002693000000000, 0.0014742800000000 ] - [ -0.0005035100000000, -0.0000078800000000, 0.0004867800000000 ] - [ 0.0003201900000000, -0.0003936900000000, -0.0004868900000000 ] - [ 0.0000259100000000, -0.0007115700000000, -0.0005204500000000 ] - [ -0.0000465200000000, -0.0006580900000000, -0.0001323600000000 ] - [ -0.0003424100000000, -0.0003712300000000, -0.0001132000000000 ] - [ 0.0000259000000000, -0.0000960800000000, 0.0004463400000000 ] - [ 0.0000377100000000, 0.0000571300000000, 0.0001181400000000 ] - [ -0.0002247400000000, -0.0001834900000000, 0.0004796700000000 ] - [ -0.0001115400000000, -0.0002352900000000, -0.0001932800000000 ] - [ 0.0001960700000000, -0.0004763600000000, 0.0009311900000000 ] - [ 0.0001402500000000, -0.0001923800000000, 0.0002653000000000 ] - [ 0.0134725700000000, -0.0390891300000000, -0.0590391500000000 ] - [ 0.0003813400000000, 0.0003738200000000, 0.0003827500000000 ] - [ -0.0000467600000000, 0.0001895300000000, -0.0005837200000000 ] - [ 0.0003160300000000, 0.0007643300000000, -0.0004773400000000 ] - [ -0.0003313400000000, -0.0000765900000000, 0.0002974600000000 ] - [ -0.0003265200000000, 0.0002540400000000, -0.0004478700000000 ] - [ -0.0003686200000000, 0.0008479700000000, 0.0000019400000000 ] - [ 0.0000232700000000, 0.0001455200000000, -0.0000698400000000 ] - [ 0.0001429700000000, 0.0000953100000000, 0.0004568900000000 ] - [ 0.0005044800000000, -0.0008213900000000, -0.0001868400000000 ] - [ 0.0000142700000000, -0.0007118800000000, -0.0001500200000000 ] - [ 0.0004411100000000, -0.0007450100000000, -0.0012399900000000 ] - [ -0.0002347100000000, -0.0000155200000000, -0.0006461800000000 ] - [ 0.0006078600000000, 0.0043357800000000, 0.0019847000000000 ] - [ 0.0003721900000000, -0.0002260800000000, 0.0005742100000000 ] - [ 0.0003377900000000, -0.0003437000000000, 0.0007882000000000 ] - [ -0.0006318000000000, 0.0001570800000000, -0.0018208400000000 ] - [ -0.0003823800000000, 0.0003924300000000, -0.0004728400000000 ] - [ -0.0009090800000000, 0.0007410300000000, -0.0014418600000000 ] - [ -0.0000384400000000, 0.0002025100000000, -0.0001489700000000 ] - [ -0.0000738800000000, 0.0007695100000000, 0.0005937300000000 ] - [ -0.0000064900000000, 0.0009434600000000, 0.0000401700000000 ] - [ -0.0003879000000000, -0.0001767500000000, -0.0002423200000000 ] - [ -0.0002792400000000, -0.0002298000000000, 0.0000074200000000 ] - [ 0.0002749100000000, 0.0001946900000000, 0.0011052700000000 ] - [ 0.0003026000000000, 0.0002137500000000, 0.0005368800000000 ] - [ 0.0000915500000000, -0.0001007800000000, 0.0005585400000000 ] - [ 0.0000085400000000, 0.0000433300000000, 0.0000758000000000 ] - [ -0.0001060900000000, -0.0001165300000000, -0.0000189400000000 ] - [ 0.0001242900000000, -0.0006260000000000, 0.0002719700000000 ] - [ 0.0000573500000000, -0.0003410800000000, 0.0002927100000000 ] - [ 0.0000522700000000, -0.0001614500000000, 0.0005753100000000 ] - [ 0.0001602700000000, 0.0004422800000000, 0.0001287300000000 ] - [ 0.0003379100000000, 0.0004052000000000, 0.0001607600000000 ] - [ -0.0061632800000000, -0.0007189700000000, 0.0033329000000000 ] - [ -0.0000406300000000, 0.0004392900000000, -0.0002525800000000 ] - [ -0.0002476000000000, 0.0002683100000000, -0.0001849500000000 ] - [ -0.0002397900000000, 0.0001132000000000, -0.0004589100000000 ] - [ 0.0051612600000000, -0.0006918300000000, 0.0024563700000000 ] - [ 0.0000402000000000, 0.0004410500000000, 0.0001914200000000 ] - [ -0.0003882100000000, 0.0048914100000000, 0.0035605100000000 ] - [ 0.0002438600000000, -0.0000213400000000, 0.0003788600000000 ] - [ 0.0002769600000000, -0.0016043800000000, -0.0017137600000000 ] - [ 0.0000205100000000, -0.0007175500000000, -0.0000727100000000 ] - [ -0.0008373800000000, -0.0009404800000000, -0.0011987000000000 ] - [ -0.0001535000000000, 0.0000950200000000, -0.0005516300000000 ] - [ 0.0003810000000000, -0.0004228600000000, 0.0009491900000000 ] - [ 0.0003923800000000, -0.0001743200000000, 0.0004070600000000 ] - [ -0.0003904600000000, 0.0005469000000000, -0.0011490700000000 ] - [ -0.0003035000000000, 0.0004705600000000, -0.0011340800000000 ] - [ -0.0000214600000000, 0.0001809600000000, -0.0000742500000000 ] - [ -0.0012291800000000, 0.0006043200000000, -0.0017354700000000 ] - [ -0.0000921500000000, 0.0008146400000000, 0.0003679500000000 ] - [ -0.0000389000000000, 0.0008526000000000, 0.0002137100000000 ] - [ -0.0003956100000000, -0.0002481600000000, 0.0002168000000000 ] - [ -0.0003823100000000, -0.0001409300000000, -0.0002976100000000 ] - [ 0.0001046100000000, -0.0001702700000000, 0.0009837200000000 ] - [ 0.0002896500000000, 0.0003248000000000, 0.0007253400000000 ]- atom: 71 displacement: [ 0.0017155401279773, 0.0000000000000000, -0.0098517471582100 ] forces: - [ 0.0001212300000000, -0.0003268400000000, -0.0001575800000000 ] - [ 0.0001384800000000, -0.0005398100000000, -0.0001663300000000 ] - [ -0.0001219800000000, 0.0000054500000000, 0.0007496800000000 ] - [ -0.0002266000000000, 0.0003313400000000, 0.0002840300000000 ] - [ 0.0002674700000000, -0.0000933600000000, -0.0002690100000000 ] - [ -0.0000463800000000, 0.0009288900000000, -0.0022488200000000 ] - [ 0.0003077400000000, 0.0002944500000000, 0.0007746700000000 ] - [ 0.0002344400000000, 0.0003007100000000, -0.0002459700000000 ] - [ -0.0001319200000000, -0.0004605800000000, 0.0003070600000000 ] - [ 0.0000108800000000, -0.0002799100000000, 0.0007897600000000 ] - [ 0.0021945600000000, 0.0000824000000000, -0.0023829700000000 ] - [ -0.0001429800000000, 0.0005242600000000, 0.0002609400000000 ] - [ -0.0015457500000000, 0.0000490800000000, -0.0022931700000000 ] - [ 0.0001431400000000, 0.0005242900000000, -0.0002900700000000 ] - [ -0.0002508400000000, -0.0002185200000000, 0.0001893800000000 ] - [ -0.0005107700000000, 0.0000598400000000, 0.0001257400000000 ] - [ 0.0001826700000000, -0.0004657900000000, 0.0006981400000000 ] - [ 0.0001463800000000, -0.0003873500000000, -0.0002717800000000 ] - [ -0.0004022100000000, 0.0004165500000000, 0.0008060300000000 ] - [ -0.0002574100000000, 0.0002217200000000, 0.0002892600000000 ] - [ 0.0002572000000000, 0.0000190100000000, -0.0004280500000000 ] - [ 0.0002446200000000, -0.0002161300000000, -0.0003139800000000 ] - [ 0.0002301400000000, 0.0001387900000000, -0.0001514300000000 ] - [ 0.0002642500000000, 0.0003547900000000, -0.0001421300000000 ] - [ -0.0003091200000000, -0.0007304100000000, 0.0009200100000000 ] - [ -0.0001546900000000, -0.0003591500000000, 0.0003117700000000 ] - [ 0.0000787600000000, 0.0007433500000000, 0.0001507900000000 ] - [ -0.0000036300000000, 0.0003359600000000, 0.0000239200000000 ] - [ 0.0000330200000000, 0.0002388700000000, -0.0004466400000000 ] - [ -0.0000380200000000, 0.0008412600000000, -0.0003073200000000 ] - [ 0.0003643800000000, 0.0012219800000000, -0.0019744500000000 ] - [ -0.0002609500000000, -0.0001027300000000, 0.0002330100000000 ] - [ -0.0004676400000000, -0.0002106500000000, 0.0004012200000000 ] - [ -0.0001786000000000, -0.0006211800000000, 0.0009208600000000 ] - [ -0.0001066700000000, 0.0009906700000000, -0.0004677800000000 ] - [ 0.0002968000000000, 0.0005552900000000, -0.0010247800000000 ] - [ 0.0003103800000000, -0.0003190300000000, -0.0001619100000000 ] - [ 0.0004295700000000, -0.0003171600000000, 0.0002678600000000 ] - [ -0.0002908600000000, 0.0006628400000000, -0.0001682400000000 ] - [ 0.0012757100000000, 0.0018764200000000, -0.0016366600000000 ] - [ 0.0012829100000000, -0.0018369000000000, -0.0030390300000000 ] - [ 0.0003037900000000, 0.0005833100000000, -0.0003731900000000 ] - [ 0.0241853600000000, -0.0201812400000000, -0.0230321300000000 ] - [ -0.0003409800000000, 0.0005491300000000, 0.0002172400000000 ] - [ 0.0002182100000000, -0.0006410900000000, 0.0004980900000000 ] - [ 0.0001306600000000, -0.0004689400000000, -0.0001364000000000 ] - [ -0.0001936000000000, -0.0006685900000000, 0.0009330200000000 ] - [ -0.0001114600000000, -0.0004676300000000, 0.0002437700000000 ] - [ -0.0005459000000000, -0.0002581700000000, 0.0008157100000000 ] - [ -0.0002904200000000, -0.0002917400000000, 0.0003620600000000 ] - [ -0.0130599600000000, -0.0121492100000000, -0.0161816600000000 ] - [ 0.0001078200000000, 0.0007684300000000, -0.0002362000000000 ] - [ 0.0002101900000000, -0.0006188100000000, 0.0003647800000000 ] - [ 0.0004186000000000, -0.0002051600000000, -0.0001491000000000 ] - [ -0.0018841800000000, -0.0017331400000000, -0.0025137500000000 ] - [ -0.0000679800000000, 0.0008029100000000, 0.0000819500000000 ] - [ -0.0009875100000000, 0.0019994500000000, -0.0019990600000000 ] - [ 0.0005215100000000, 0.0003957000000000, -0.0006182900000000 ] - [ -0.0008850100000000, 0.0004628700000000, -0.0009348500000000 ] - [ -0.0001848900000000, 0.0007392500000000, 0.0000528100000000 ] - [ -0.0001095500000000, -0.0007803100000000, 0.0001263400000000 ] - [ 0.0001845700000000, -0.0004615500000000, 0.0001596500000000 ] - [ -0.0001646400000000, -0.0005157200000000, 0.0004925300000000 ] - [ 0.0001310400000000, -0.0008015000000000, 0.0004736000000000 ] - [ -0.0000260300000000, 0.0000161800000000, -0.0004461700000000 ] - [ -0.0000375600000000, -0.0001382400000000, -0.0001182600000000 ] - [ 0.0000282800000000, -0.0004219500000000, -0.0009275000000000 ] - [ -0.0000833400000000, -0.0003717400000000, -0.0002560100000000 ] - [ -0.0000008100000000, -0.0001301100000000, -0.0004814500000000 ] - [ 0.0000546000000000, -0.0004147200000000, 0.0001841800000000 ] - [ -0.0137165200000000, 0.0400726900000000, 0.0601069000000000 ] - [ 0.0003841100000000, 0.0001141100000000, 0.0003804400000000 ] - [ -0.0001485400000000, 0.0004184800000000, 0.0001349500000000 ] - [ -0.0005125500000000, -0.0001578600000000, 0.0000296600000000 ] - [ -0.0002239500000000, 0.0003593700000000, -0.0013151500000000 ] - [ -0.0002294800000000, 0.0000299700000000, -0.0005716000000000 ] - [ 0.0005621000000000, -0.0002403600000000, 0.0004459700000000 ] - [ 0.0001705900000000, 0.0004609900000000, 0.0005184800000000 ] - [ 0.0004130200000000, -0.0003793300000000, 0.0005623100000000 ] - [ 0.0000477600000000, 0.0005362100000000, 0.0012034900000000 ] - [ -0.0000146700000000, -0.0010142100000000, 0.0001500000000000 ] - [ -0.0004366100000000, -0.0009742800000000, 0.0012416200000000 ] - [ -0.0003210300000000, -0.0002680900000000, -0.0003725900000000 ] - [ -0.0011742300000000, -0.0046633800000000, -0.0030358300000000 ] - [ 0.0003934000000000, -0.0002613900000000, 0.0001887600000000 ] - [ 0.0004278500000000, -0.0001450200000000, -0.0000248300000000 ] - [ -0.0001383900000000, 0.0003312600000000, 0.0010593700000000 ] - [ -0.0003832300000000, 0.0000955900000000, -0.0002901400000000 ] - [ 0.0009123000000000, -0.0006627600000000, 0.0014370100000000 ] - [ 0.0000378900000000, -0.0001209400000000, 0.0001494000000000 ] - [ 0.0000734500000000, 0.0009557700000000, -0.0005931600000000 ] - [ 0.0000065100000000, 0.0007820300000000, -0.0000394900000000 ] - [ -0.0003773400000000, -0.0003108900000000, -0.0005201300000000 ] - [ -0.0004858400000000, -0.0002584500000000, -0.0007701700000000 ] - [ 0.0002809200000000, 0.0000883300000000, -0.0000853900000000 ] - [ 0.0002533300000000, 0.0000702500000000, 0.0004829000000000 ] - [ -0.0000910800000000, 0.0000195900000000, -0.0005586800000000 ] - [ -0.0000084600000000, -0.0001240600000000, -0.0000758800000000 ] - [ -0.0000886500000000, -0.0004898700000000, -0.0004304300000000 ] - [ -0.0003186000000000, 0.0000184800000000, -0.0007211700000000 ] - [ 0.0001374800000000, -0.0002657900000000, 0.0001574100000000 ] - [ 0.0001426400000000, -0.0004460000000000, -0.0001248800000000 ] - [ 0.0006016700000000, 0.0000439700000000, 0.0006333700000000 ] - [ 0.0004252500000000, 0.0000853400000000, 0.0006035700000000 ] - [ 0.0060288100000000, 0.0013423700000000, -0.0038165800000000 ] - [ -0.0001541000000000, 0.0001680700000000, -0.0001961100000000 ] - [ -0.0003087100000000, 0.0000158900000000, -0.0008352800000000 ] - [ -0.0003159800000000, 0.0001703200000000, -0.0005608700000000 ] - [ -0.0049410400000000, 0.0012895500000000, -0.0020063700000000 ] - [ 0.0001547300000000, 0.0001659200000000, 0.0002578800000000 ] - [ 0.0009357300000000, -0.0051302400000000, -0.0025110800000000 ] - [ 0.0003123900000000, -0.0002625200000000, 0.0006405800000000 ] - [ -0.0003066800000000, -0.0001446300000000, 0.0017270900000000 ] - [ -0.0000202700000000, -0.0010076100000000, 0.0000722900000000 ] - [ 0.0002785100000000, 0.0006585400000000, 0.0001835500000000 ] - [ -0.0004025400000000, -0.0003784900000000, -0.0004667200000000 ] - [ 0.0003839400000000, -0.0000648100000000, -0.0001864500000000 ] - [ 0.0003730900000000, -0.0003136200000000, 0.0003561700000000 ] - [ -0.0003738100000000, -0.0000588300000000, 0.0003864600000000 ] - [ -0.0004610700000000, 0.0000170400000000, 0.0003710700000000 ] - [ 0.0000216200000000, -0.0001003800000000, 0.0000748200000000 ] - [ 0.0012085900000000, -0.0005062600000000, 0.0017283500000000 ] - [ 0.0000923100000000, 0.0009111600000000, -0.0003673600000000 ] - [ 0.0000389800000000, 0.0008722900000000, -0.0002131100000000 ] - [ -0.0003693000000000, -0.0002394500000000, -0.0009791700000000 ] - [ -0.0003827000000000, -0.0003470200000000, -0.0004648700000000 ] - [ 0.0004516100000000, 0.0004542800000000, 0.0000369800000000 ] - [ 0.0002662100000000, -0.0000417000000000, 0.0002948500000000 ]- atom: 75 displacement: [ 0.0099999984203223, 0.0000000000000000, -0.0000056208141689 ] forces: - [ 0.0001775100000000, -0.0002259400000000, -0.0002994700000000 ] - [ 0.0000132600000000, -0.0014336400000000, -0.0000910000000000 ] - [ -0.0017753400000000, -0.0001766500000000, 0.0002493900000000 ] - [ -0.0002115100000000, 0.0004031300000000, 0.0002516400000000 ] - [ 0.0002468800000000, -0.0001720700000000, -0.0002742700000000 ] - [ 0.0015468000000000, -0.0014495200000000, -0.0016238400000000 ] - [ 0.0009113500000000, -0.0000905300000000, -0.0002513900000000 ] - [ 0.0002237700000000, 0.0003758200000000, -0.0002510500000000 ] - [ -0.0001620800000000, -0.0002780500000000, 0.0003194500000000 ] - [ -0.0000746900000000, -0.0008421800000000, 0.0004229000000000 ] - [ 0.0011987900000000, -0.0008007400000000, 0.0016507900000000 ] - [ -0.0001520000000000, 0.0005194900000000, 0.0003021100000000 ] - [ 0.0001520500000000, 0.0003038400000000, -0.0002543500000000 ] - [ 0.0001550500000000, 0.0005036200000000, -0.0002854500000000 ] - [ -0.0002507900000000, -0.0001841800000000, 0.0002562800000000 ] - [ -0.0002705300000000, -0.0003771100000000, 0.0001550800000000 ] - [ 0.0000835700000000, -0.0013792400000000, -0.0004503900000000 ] - [ 0.0001783400000000, -0.0002259200000000, -0.0002484800000000 ] - [ 0.0000997600000000, 0.0004602600000000, 0.0001943200000000 ] - [ 0.0000918600000000, 0.0004603600000000, 0.0003110300000000 ] - [ -0.0000323300000000, -0.0001410900000000, -0.0006914900000000 ] - [ 0.0001898600000000, -0.0002071800000000, -0.0001531100000000 ] - [ 0.0001370900000000, 0.0003394900000000, -0.0001416900000000 ] - [ 0.0001388600000000, 0.0003444500000000, -0.0003744100000000 ] - [ -0.0000758800000000, -0.0008473500000000, 0.0001210800000000 ] - [ -0.0001668500000000, -0.0002799900000000, 0.0002234100000000 ] - [ -0.0002002700000000, 0.0004833400000000, 0.0001744000000000 ] - [ -0.0004134800000000, 0.0005567300000000, 0.0007280700000000 ] - [ 0.0001618100000000, 0.0004701200000000, -0.0002281100000000 ] - [ 0.0001467800000000, 0.0004177800000000, -0.0003577400000000 ] - [ -0.0001948200000000, -0.0002947500000000, 0.0003675600000000 ] - [ -0.0002178800000000, -0.0002103300000000, 0.0002201000000000 ] - [ -0.0004004000000000, -0.0000684000000000, 0.0002857300000000 ] - [ 0.0193762000000000, -0.0173235100000000, 0.0177333100000000 ] - [ 0.0000510400000000, 0.0007767700000000, -0.0001987700000000 ] - [ 0.0002730200000000, 0.0001825400000000, -0.0004719500000000 ] - [ 0.0003152900000000, -0.0001098300000000, -0.0001925200000000 ] - [ -0.0016152600000000, 0.0012452400000000, -0.0019841400000000 ] - [ -0.0000467900000000, 0.0007329400000000, 0.0001825200000000 ] - [ 0.0000639500000000, 0.0003735500000000, 0.0002874800000000 ] - [ -0.0003293000000000, 0.0006135000000000, -0.0002571500000000 ] - [ 0.0003017300000000, 0.0005614500000000, -0.0002888200000000 ] - [ -0.0003448200000000, 0.0001254800000000, 0.0004236000000000 ] - [ -0.0003234700000000, 0.0005517700000000, 0.0002886300000000 ] - [ -0.0018517200000000, 0.0010176800000000, 0.0015245900000000 ] - [ 0.0000795600000000, -0.0003273100000000, -0.0002602900000000 ] - [ 0.0194515500000000, -0.0169533600000000, -0.0168712900000000 ] - [ -0.0001597900000000, -0.0002876300000000, 0.0001645200000000 ] - [ -0.0018908600000000, 0.0008855900000000, 0.0023412500000000 ] - [ -0.0006254900000000, -0.0000214600000000, -0.0001071600000000 ] - [ 0.0002388000000000, 0.0001183800000000, 0.0000923300000000 ] - [ 0.0000703700000000, 0.0007733000000000, -0.0001358200000000 ] - [ 0.0002854100000000, -0.0000566200000000, 0.0001651000000000 ] - [ 0.0005045000000000, -0.0001202800000000, -0.0002219800000000 ] - [ -0.0002251700000000, 0.0005462800000000, 0.0001419600000000 ] - [ -0.0001347800000000, 0.0007325300000000, 0.0001916400000000 ] - [ 0.0005860500000000, 0.0003734800000000, -0.0002191900000000 ] - [ 0.0005697400000000, 0.0003962400000000, -0.0003223000000000 ] - [ -0.0004724300000000, 0.0004124600000000, 0.0001797300000000 ] - [ -0.0003214200000000, 0.0003498700000000, 0.0002550200000000 ] - [ 0.0002647500000000, -0.0003479200000000, -0.0002287900000000 ] - [ 0.0000544600000000, -0.0002816800000000, -0.0006079000000000 ] - [ -0.0003859000000000, -0.0002522200000000, 0.0005543500000000 ] - [ -0.0016342700000000, 0.0006720700000000, -0.0018896000000000 ] - [ -0.0000517000000000, -0.0003790500000000, -0.0004685400000000 ] - [ -0.0000328600000000, -0.0000469800000000, -0.0000418700000000 ] - [ 0.0036638700000000, -0.0045250900000000, -0.0015668600000000 ] - [ 0.0000899000000000, -0.0005890600000000, -0.0001989800000000 ] - [ 0.0001293400000000, -0.0005642400000000, -0.0002551900000000 ] - [ 0.0000310000000000, -0.0004426000000000, 0.0002350400000000 ] - [ 0.0002330300000000, 0.0005343100000000, 0.0003003500000000 ] - [ 0.0003786600000000, 0.0001064700000000, 0.0003312600000000 ] - [ -0.0001224800000000, 0.0001885700000000, -0.0002300200000000 ] - [ -0.0000884700000000, 0.0003787400000000, -0.0002075600000000 ] - [ -0.0542428600000000, 0.0459430300000000, -0.0009773400000000 ] - [ -0.0001540700000000, -0.0001106900000000, -0.0005100100000000 ] - [ 0.0000631800000000, 0.0001716200000000, 0.0003266300000000 ] - [ -0.0002249800000000, 0.0004687400000000, 0.0003065200000000 ] - [ 0.0003381400000000, -0.0002987900000000, 0.0005358500000000 ] - [ 0.0008409400000000, 0.0000572200000000, 0.0009620600000000 ] - [ -0.0000081400000000, -0.0009879000000000, 0.0000182500000000 ] - [ -0.0002462200000000, -0.0006228200000000, 0.0000663600000000 ] - [ -0.0003398800000000, -0.0002769600000000, -0.0005384400000000 ] - [ -0.0002791300000000, -0.0000064400000000, -0.0005201400000000 ] - [ 0.0003524300000000, -0.0004236600000000, 0.0004200700000000 ] - [ -0.0002842200000000, -0.0007657600000000, 0.0011586000000000 ] - [ -0.0000128900000000, 0.0003385500000000, -0.0003207600000000 ] - [ -0.0003719400000000, 0.0001167600000000, -0.0003545100000000 ] - [ -0.0000083800000000, -0.0001445500000000, 0.0001659700000000 ] - [ -0.0000383300000000, 0.0000229900000000, -0.0000023700000000 ] - [ 0.0039028600000000, -0.0004672200000000, -0.0049395600000000 ] - [ 0.0000005000000000, 0.0006626000000000, 0.0000157000000000 ] - [ -0.0003451300000000, -0.0004629300000000, -0.0005115500000000 ] - [ 0.0005896600000000, -0.0002959600000000, 0.0000209600000000 ] - [ 0.0023838400000000, 0.0008700700000000, 0.0005158400000000 ] - [ 0.0002027800000000, -0.0000760600000000, 0.0005129700000000 ] - [ 0.0039381500000000, -0.0013781800000000, 0.0049992200000000 ] - [ 0.0000017200000000, -0.0002397300000000, -0.0000150300000000 ] - [ 0.0000882100000000, -0.0005857100000000, -0.0002524000000000 ] - [ 0.0036758500000000, -0.0045441000000000, 0.0011070300000000 ] - [ 0.0000376200000000, -0.0004381000000000, 0.0002148000000000 ] - [ 0.0001244500000000, -0.0005717800000000, 0.0007064100000000 ] - [ 0.0004031400000000, 0.0001321000000000, 0.0004234500000000 ] - [ 0.0004345300000000, 0.0003535600000000, 0.0004209500000000 ] - [ -0.0000314900000000, 0.0004624400000000, -0.0002085500000000 ] - [ -0.0001371600000000, 0.0001719700000000, -0.0002133000000000 ] - [ 0.0006637400000000, -0.0005253300000000, -0.0007196500000000 ] - [ 0.0006671500000000, -0.0005331500000000, -0.0002966200000000 ] - [ 0.0006626500000000, 0.0004987600000000, -0.0002437700000000 ] - [ 0.0001454000000000, 0.0001567400000000, 0.0002005400000000 ] - [ -0.0000557200000000, 0.0000384400000000, 0.0004416400000000 ] - [ 0.0002481700000000, -0.0002809000000000, 0.0003972200000000 ] - [ 0.0000895200000000, -0.0007173400000000, -0.0000562100000000 ] - [ 0.0000252900000000, -0.0009964600000000, -0.0000485300000000 ] - [ -0.0002027700000000, -0.0000845900000000, -0.0005067300000000 ] - [ -0.0002770400000000, -0.0001975200000000, -0.0004464800000000 ] - [ 0.0013575800000000, -0.0002920800000000, -0.0000140900000000 ] - [ 0.0004193400000000, -0.0004654700000000, 0.0005143100000000 ] - [ -0.0004279800000000, 0.0001846800000000, -0.0003772900000000 ] - [ -0.0005432500000000, 0.0000926800000000, -0.0005856700000000 ] - [ 0.0000046300000000, -0.0000908200000000, 0.0000073200000000 ] - [ 0.0003164100000000, 0.0001986000000000, -0.0001424100000000 ] - [ -0.0000335400000000, 0.0008637800000000, 0.0000452700000000 ] - [ -0.0000522100000000, 0.0005236600000000, 0.0004671200000000 ] - [ -0.0010503900000000, -0.0007821100000000, -0.0011815700000000 ] - [ -0.0004125300000000, -0.0004259900000000, -0.0004209400000000 ] - [ 0.0000961600000000, -0.0001081100000000, 0.0003168500000000 ] - [ 0.0000964300000000, -0.0001057100000000, 0.0006929200000000 ]- atom: 75 displacement: [ -0.0099999984203223, 0.0000000000000000, 0.0000056208141689 ] forces: - [ 0.0001254600000000, -0.0006287000000000, -0.0002488600000000 ] - [ 0.0002679100000000, 0.0005629600000000, -0.0004525100000000 ] - [ 0.0013021200000000, 0.0007009000000000, 0.0002552800000000 ] - [ -0.0002618100000000, 0.0001210800000000, 0.0002537900000000 ] - [ 0.0002266400000000, -0.0003519500000000, -0.0002313600000000 ] - [ -0.0010671000000000, 0.0009078500000000, 0.0010812400000000 ] - [ -0.0004377800000000, 0.0006147600000000, -0.0002523400000000 ] - [ 0.0002497900000000, 0.0001483600000000, -0.0002550800000000 ] - [ -0.0001412200000000, -0.0005758000000000, 0.0002286100000000 ] - [ -0.0002303200000000, -0.0000107100000000, 0.0001252100000000 ] - [ -0.0015081200000000, 0.0016725300000000, -0.0011395400000000 ] - [ -0.0001511400000000, 0.0003347100000000, 0.0002456500000000 ] - [ 0.0001510600000000, 0.0005500400000000, -0.0002930100000000 ] - [ 0.0001481700000000, 0.0003505600000000, -0.0002623200000000 ] - [ -0.0002223500000000, -0.0003402600000000, 0.0002497000000000 ] - [ -0.0002026900000000, -0.0001468600000000, 0.0003509200000000 ] - [ 0.0002434700000000, 0.0005427400000000, -0.0000930200000000 ] - [ 0.0001254000000000, -0.0006281400000000, -0.0003000100000000 ] - [ -0.0005733400000000, 0.0000654300000000, 0.0003103800000000 ] - [ -0.0005643800000000, 0.0000622300000000, 0.0001937500000000 ] - [ 0.0005061300000000, -0.0003839400000000, 0.0001871000000000 ] - [ 0.0002830400000000, -0.0003168300000000, -0.0003524800000000 ] - [ 0.0003363600000000, 0.0001847200000000, -0.0003643400000000 ] - [ 0.0003346300000000, 0.0001799700000000, -0.0001318100000000 ] - [ -0.0002251600000000, -0.0000080100000000, 0.0004271400000000 ] - [ -0.0001359700000000, -0.0005743100000000, 0.0003243400000000 ] - [ -0.0001025900000000, 0.0003707900000000, 0.0003738300000000 ] - [ 0.0001099600000000, 0.0002981400000000, -0.0001787200000000 ] - [ 0.0001416700000000, 0.0003839700000000, -0.0003191300000000 ] - [ 0.0001567600000000, 0.0004366100000000, -0.0001893100000000 ] - [ -0.0002785700000000, -0.0002296900000000, 0.0001391300000000 ] - [ -0.0002555800000000, -0.0003142300000000, 0.0002863900000000 ] - [ -0.0002891400000000, -0.0006645600000000, 0.0002550300000000 ] - [ -0.0198162700000000, 0.0160359700000000, -0.0166481800000000 ] - [ 0.0001595500000000, 0.0003963300000000, -0.0001609900000000 ] - [ -0.0000654300000000, 0.0009926300000000, 0.0001108400000000 ] - [ 0.0003752000000000, -0.0006224100000000, -0.0003491400000000 ] - [ 0.0023048100000000, -0.0019734500000000, 0.0014412300000000 ] - [ -0.0001645200000000, 0.0004407300000000, 0.0001768300000000 ] - [ -0.0002743400000000, 0.0008006700000000, 0.0000731500000000 ] - [ 0.0010188900000000, 0.0001196900000000, -0.0002844800000000 ] - [ 0.0003875600000000, 0.0001723700000000, -0.0002553300000000 ] - [ -0.0003442600000000, 0.0006064400000000, 0.0001196900000000 ] - [ -0.0003656200000000, 0.0001816200000000, 0.0002553300000000 ] - [ 0.0020617900000000, -0.0021966900000000, -0.0018833000000000 ] - [ 0.0001304400000000, -0.0008470500000000, -0.0000980700000000 ] - [ -0.0199139800000000, 0.0163343800000000, 0.0177772000000000 ] - [ -0.0000509500000000, -0.0008865300000000, 0.0001928000000000 ] - [ 0.0012015600000000, -0.0016208300000000, -0.0018084800000000 ] - [ -0.0000659500000000, -0.0007100600000000, 0.0006449600000000 ] - [ -0.0000242600000000, 0.0010536700000000, -0.0004526300000000 ] - [ 0.0001410800000000, 0.0003997600000000, -0.0002254800000000 ] - [ 0.0003919100000000, -0.0006695200000000, -0.0007005700000000 ] - [ 0.0001842000000000, -0.0006134900000000, -0.0003195000000000 ] - [ 0.0000151200000000, 0.0006269500000000, 0.0002191100000000 ] - [ -0.0000757900000000, 0.0004408600000000, 0.0001701000000000 ] - [ 0.0001013900000000, 0.0003596300000000, -0.0003238100000000 ] - [ 0.0001216800000000, 0.0003362800000000, -0.0002213500000000 ] - [ -0.0002171800000000, 0.0003201500000000, 0.0003630600000000 ] - [ -0.0003686600000000, 0.0003829600000000, 0.0002878400000000 ] - [ -0.0000525000000000, -0.0008245000000000, -0.0001315200000000 ] - [ 0.0001690500000000, -0.0008985300000000, 0.0002540200000000 ] - [ 0.0001769700000000, -0.0009227500000000, -0.0001985400000000 ] - [ 0.0014229600000000, -0.0018434500000000, 0.0022403200000000 ] - [ 0.0000549500000000, 0.0002974300000000, 0.0004706600000000 ] - [ 0.0000349400000000, -0.0000337800000000, 0.0000433900000000 ] - [ -0.0038907100000000, 0.0039618700000000, 0.0011168700000000 ] - [ -0.0002839100000000, -0.0000184500000000, -0.0002492500000000 ] - [ 0.0000691500000000, -0.0000403800000000, 0.0007032400000000 ] - [ 0.0001644000000000, -0.0001641000000000, 0.0002136100000000 ] - [ 0.0005319200000000, -0.0000455800000000, 0.0004624900000000 ] - [ 0.0003869300000000, 0.0003813700000000, 0.0004314600000000 ] - [ -0.0000719400000000, 0.0004187100000000, -0.0002189000000000 ] - [ -0.0001064000000000, 0.0002280700000000, -0.0002416100000000 ] - [ 0.0536747600000000, -0.0456578300000000, -0.0010997600000000 ] - [ -0.0004019000000000, 0.0003946500000000, -0.0005085400000000 ] - [ 0.0001325800000000, 0.0004352800000000, 0.0001221700000000 ] - [ 0.0004205600000000, 0.0001402000000000, 0.0001445100000000 ] - [ 0.0002180300000000, 0.0000149500000000, 0.0004829700000000 ] - [ -0.0002842300000000, -0.0003423500000000, 0.0000548500000000 ] - [ 0.0000084400000000, -0.0007376300000000, -0.0000187100000000 ] - [ 0.0002462900000000, -0.0011030900000000, -0.0000663100000000 ] - [ -0.0002159300000000, -0.0000069700000000, -0.0004804200000000 ] - [ -0.0002766000000000, -0.0002774000000000, -0.0004992600000000 ] - [ 0.0004131200000000, -0.0000646700000000, 0.0003429700000000 ] - [ 0.0010454800000000, 0.0002973600000000, -0.0004156700000000 ] - [ -0.0007525200000000, 0.0001498500000000, -0.0004429800000000 ] - [ -0.0003936200000000, 0.0003711300000000, -0.0004084100000000 ] - [ 0.0000085500000000, 0.0002267500000000, -0.0001660700000000 ] - [ 0.0000385500000000, 0.0000585700000000, 0.0000031500000000 ] - [ -0.0039240700000000, 0.0021880300000000, 0.0049779800000000 ] - [ -0.0000003500000000, 0.0010629200000000, -0.0000151600000000 ] - [ -0.0004204800000000, -0.0000249800000000, -0.0002508100000000 ] - [ -0.0013543700000000, -0.0001923300000000, -0.0007820900000000 ] - [ -0.0018277900000000, -0.0005863500000000, 0.0005081000000000 ] - [ 0.0003532400000000, 0.0003600000000000, 0.0005059100000000 ] - [ -0.0039165300000000, 0.0013018800000000, -0.0049612700000000 ] - [ -0.0000016800000000, 0.0001585500000000, 0.0000147600000000 ] - [ -0.0002838700000000, -0.0000206000000000, -0.0001958600000000 ] - [ -0.0038389200000000, 0.0038937000000000, -0.0015570300000000 ] - [ 0.0001567600000000, -0.0001692300000000, 0.0002340000000000 ] - [ 0.0000670900000000, -0.0000378800000000, -0.0002583500000000 ] - [ 0.0003625800000000, 0.0003561600000000, 0.0003392600000000 ] - [ 0.0003318200000000, 0.0001336400000000, 0.0003416100000000 ] - [ -0.0001634700000000, 0.0001447600000000, -0.0002410900000000 ] - [ -0.0000576800000000, 0.0004352000000000, -0.0002355800000000 ] - [ -0.0012227600000000, 0.0008136100000000, -0.0002984500000000 ] - [ -0.0012198300000000, 0.0008125200000000, -0.0007214300000000 ] - [ -0.0004682500000000, 0.0001093700000000, 0.0006904500000000 ] - [ 0.0000495500000000, 0.0004499800000000, 0.0002481700000000 ] - [ 0.0006113300000000, -0.0003245500000000, 0.0005798300000000 ] - [ 0.0003073800000000, -0.0000028900000000, 0.0006216700000000 ] - [ -0.0000901400000000, -0.0010073000000000, 0.0000556100000000 ] - [ -0.0000251600000000, -0.0007294000000000, 0.0000477300000000 ] - [ -0.0003527600000000, -0.0001987200000000, -0.0005124900000000 ] - [ -0.0002788000000000, -0.0000863700000000, -0.0005723700000000 ] - [ -0.0005924600000000, -0.0001957300000000, 0.0007784900000000 ] - [ 0.0003465600000000, -0.0000225400000000, 0.0002490500000000 ] - [ -0.0003369900000000, 0.0003031000000000, -0.0003852400000000 ] - [ -0.0002225800000000, 0.0003937400000000, -0.0001773500000000 ] - [ -0.0000045900000000, 0.0001720100000000, -0.0000071800000000 ] - [ -0.0003164900000000, -0.0001176600000000, 0.0001419300000000 ] - [ 0.0000316300000000, 0.0008613700000000, -0.0000431400000000 ] - [ 0.0000491700000000, 0.0012022400000000, -0.0004641900000000 ] - [ 0.0002893100000000, 0.0002742000000000, 0.0003986700000000 ] - [ -0.0003524900000000, -0.0000615800000000, -0.0003413700000000 ] - [ 0.0004597900000000, 0.0003880800000000, 0.0006989900000000 ] - [ 0.0004596300000000, 0.0003929300000000, 0.0003230500000000 ]- atom: 75 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001256100000000, -0.0008176900000000, -0.0002254400000000 ] - [ -0.0006284400000000, -0.0001557100000000, -0.0001626600000000 ] - [ 0.0002194200000000, 0.0012427200000000, 0.0002499100000000 ] - [ -0.0002965700000000, -0.0000531600000000, 0.0002521300000000 ] - [ 0.0002129900000000, -0.0004917700000000, -0.0002139900000000 ] - [ -0.0008172900000000, 0.0012829900000000, 0.0010613700000000 ] - [ -0.0000464600000000, 0.0012306500000000, -0.0002436600000000 ] - [ 0.0002866500000000, -0.0000363200000000, -0.0002513100000000 ] - [ -0.0000929000000000, -0.0007586300000000, 0.0001982200000000 ] - [ -0.0004803400000000, -0.0000360800000000, 0.0005475700000000 ] - [ -0.0013060300000000, 0.0020349200000000, -0.0011277100000000 ] - [ -0.0001514200000000, 0.0001842700000000, 0.0002297600000000 ] - [ 0.0001704300000000, 0.0007068700000000, -0.0002961300000000 ] - [ 0.0001410100000000, 0.0002144600000000, -0.0002491500000000 ] - [ -0.0002192200000000, -0.0004566800000000, 0.0002302400000000 ] - [ -0.0002311400000000, -0.0000008800000000, 0.0003279000000000 ] - [ -0.0005671000000000, -0.0000760100000000, -0.0003688100000000 ] - [ 0.0001245100000000, -0.0008172500000000, -0.0003271200000000 ] - [ -0.0003871500000000, -0.0004990000000000, 0.0004030400000000 ] - [ -0.0003836000000000, -0.0004917900000000, 0.0000970200000000 ] - [ 0.0004330000000000, -0.0003795300000000, 0.0002636900000000 ] - [ 0.0002175100000000, -0.0004606200000000, -0.0004272100000000 ] - [ 0.0003161500000000, 0.0001655700000000, -0.0004351700000000 ] - [ 0.0003141000000000, 0.0001585000000000, -0.0000634900000000 ] - [ -0.0004822100000000, -0.0000283800000000, 0.0000062300000000 ] - [ -0.0000909100000000, -0.0007586800000000, 0.0003586300000000 ] - [ -0.0001530400000000, 0.0002285500000000, 0.0004591900000000 ] - [ 0.0000347300000000, 0.0003140900000000, -0.0002641200000000 ] - [ 0.0001064500000000, 0.0002994600000000, -0.0004138700000000 ] - [ 0.0001800400000000, 0.0005072800000000, -0.0000858800000000 ] - [ -0.0002448100000000, -0.0001739700000000, 0.0000742600000000 ] - [ -0.0002580300000000, -0.0003930800000000, 0.0003693300000000 ] - [ -0.0002670200000000, -0.0010722300000000, 0.0003204200000000 ] - [ -0.0165208200000000, 0.0198677200000000, -0.0167904000000000 ] - [ 0.0002445100000000, 0.0001416500000000, -0.0001094800000000 ] - [ -0.0003105400000000, 0.0011126900000000, -0.0005591200000000 ] - [ 0.0003211600000000, -0.0010191000000000, -0.0003910900000000 ] - [ 0.0009290800000000, 0.0003796800000000, 0.0003314600000000 ] - [ -0.0001022300000000, 0.0002046300000000, 0.0002433800000000 ] - [ -0.0001636500000000, 0.0009565600000000, -0.0000397300000000 ] - [ 0.0002986500000000, 0.0013172100000000, -0.0003056500000000 ] - [ 0.0004295400000000, -0.0001074000000000, -0.0002311700000000 ] - [ -0.0003549000000000, 0.0010959600000000, 0.0002293800000000 ] - [ -0.0004039800000000, -0.0001028600000000, 0.0002155500000000 ] - [ 0.0006760400000000, 0.0001940100000000, -0.0007756700000000 ] - [ 0.0000793500000000, -0.0012419500000000, -0.0000578800000000 ] - [ -0.0168071100000000, 0.0197601800000000, 0.0177603200000000 ] - [ -0.0000273200000000, -0.0012930600000000, 0.0001289600000000 ] - [ 0.0010774000000000, -0.0013821100000000, -0.0017435100000000 ] - [ -0.0001648900000000, -0.0011711300000000, 0.0005779300000000 ] - [ -0.0002164600000000, 0.0011573800000000, 0.0002581200000000 ] - [ 0.0002075000000000, 0.0001420800000000, -0.0003083900000000 ] - [ 0.0024248400000000, -0.0015301100000000, -0.0018028900000000 ] - [ 0.0001243100000000, -0.0011923100000000, -0.0003598400000000 ] - [ -0.0000695100000000, 0.0008922200000000, 0.0002612800000000 ] - [ -0.0000849500000000, 0.0002232500000000, 0.0001939200000000 ] - [ 0.0005302200000000, 0.0000168400000000, 0.0000319800000000 ] - [ 0.0006006900000000, -0.0000029200000000, -0.0005679400000000 ] - [ -0.0002025700000000, 0.0002196500000000, 0.0003924400000000 ] - [ -0.0004059000000000, 0.0003183700000000, 0.0001643200000000 ] - [ -0.0001118000000000, -0.0014045900000000, -0.0000927800000000 ] - [ 0.0021970800000000, -0.0017533200000000, 0.0013678100000000 ] - [ 0.0000751700000000, -0.0013867700000000, -0.0001308400000000 ] - [ 0.0013020300000000, -0.0016033100000000, 0.0021703300000000 ] - [ -0.0003510100000000, 0.0005116100000000, 0.0003732900000000 ] - [ 0.0000859300000000, 0.0004183700000000, -0.0001010800000000 ] - [ -0.0043964700000000, 0.0031118500000000, 0.0010805600000000 ] - [ -0.0003499700000000, 0.0002651000000000, -0.0002107800000000 ] - [ -0.0005188600000000, -0.0007967500000000, 0.0007693200000000 ] - [ 0.0003119000000000, 0.0001553000000000, 0.0001426800000000 ] - [ 0.0005090000000000, -0.0003590200000000, 0.0001821900000000 ] - [ 0.0003768800000000, 0.0005809400000000, 0.0004941100000000 ] - [ -0.0000673300000000, 0.0005056400000000, -0.0002046500000000 ] - [ -0.0001032500000000, 0.0001974200000000, -0.0002849100000000 ] - [ 0.0455178700000000, -0.0542810900000000, -0.0009139800000000 ] - [ -0.0005307500000000, 0.0007079900000000, -0.0005088900000000 ] - [ -0.0000227500000000, 0.0006434400000000, 0.0000186900000000 ] - [ 0.0002635600000000, 0.0005803300000000, 0.0009174700000000 ] - [ 0.0001211500000000, 0.0002422600000000, 0.0004568000000000 ] - [ 0.0004791500000000, -0.0008840500000000, 0.0007444000000000 ] - [ -0.0000041000000000, -0.0005585500000000, -0.0000358100000000 ] - [ 0.0001448000000000, -0.0013191700000000, 0.0001540700000000 ] - [ -0.0001429800000000, 0.0002353300000000, -0.0004774200000000 ] - [ -0.0004133800000000, -0.0005821100000000, -0.0005463700000000 ] - [ 0.0004019100000000, 0.0002597800000000, 0.0002564900000000 ] - [ -0.0011780100000000, 0.0031823600000000, -0.0044380000000000 ] - [ -0.0005929900000000, -0.0001412800000000, -0.0004717600000000 ] - [ -0.0003892000000000, 0.0005537300000000, -0.0004553900000000 ] - [ -0.0000931600000000, 0.0002132900000000, -0.0002624400000000 ] - [ 0.0000605800000000, 0.0002564900000000, 0.0001746300000000 ] - [ -0.0006836600000000, -0.0003186500000000, 0.0008148000000000 ] - [ -0.0000007000000000, 0.0013401100000000, -0.0000135900000000 ] - [ -0.0003874300000000, 0.0002647600000000, -0.0001409800000000 ] - [ -0.0007215300000000, -0.0008307000000000, -0.0011273600000000 ] - [ -0.0004502000000000, -0.0007627700000000, 0.0005021000000000 ] - [ 0.0004959900000000, 0.0006657400000000, 0.0005091900000000 ] - [ -0.0007341300000000, -0.0012082000000000, -0.0008662100000000 ] - [ -0.0000003000000000, 0.0004347300000000, 0.0000130800000000 ] - [ -0.0003482200000000, 0.0002618500000000, -0.0002366300000000 ] - [ -0.0043271300000000, 0.0030560400000000, -0.0015140100000000 ] - [ 0.0003062700000000, 0.0001494000000000, 0.0003069200000000 ] - [ -0.0005110200000000, -0.0007868100000000, -0.0003259000000000 ] - [ 0.0003622600000000, 0.0004595500000000, 0.0003487100000000 ] - [ 0.0004245800000000, 0.0001699800000000, 0.0005167600000000 ] - [ -0.0002285000000000, -0.0001075800000000, -0.0002130400000000 ] - [ -0.0000022500000000, 0.0006313200000000, -0.0002589800000000 ] - [ -0.0009521100000000, 0.0010874000000000, -0.0003159500000000 ] - [ -0.0009462800000000, 0.0010841900000000, -0.0007014700000000 ] - [ 0.0002590100000000, -0.0004194000000000, -0.0000037900000000 ] - [ -0.0000318100000000, 0.0006628200000000, 0.0002741700000000 ] - [ 0.0004596400000000, 0.0001197500000000, -0.0001999600000000 ] - [ 0.0001390800000000, 0.0002158600000000, 0.0007349200000000 ] - [ 0.0000326300000000, -0.0010632000000000, -0.0001440700000000 ] - [ -0.0000391000000000, -0.0006017400000000, 0.0000654400000000 ] - [ -0.0003349500000000, -0.0002516100000000, -0.0004448900000000 ] - [ -0.0002222900000000, 0.0000418800000000, -0.0005791800000000 ] - [ 0.0000478500000000, -0.0008454700000000, 0.0011364000000000 ] - [ 0.0003792600000000, 0.0002675400000000, 0.0001406000000000 ] - [ -0.0003957900000000, 0.0005324900000000, -0.0005699300000000 ] - [ -0.0003499800000000, 0.0002852600000000, -0.0000589900000000 ] - [ -0.0000007000000000, 0.0003723600000000, -0.0000033100000000 ] - [ -0.0001980900000000, -0.0005001900000000, 0.0001934400000000 ] - [ 0.0000820700000000, 0.0013178700000000, 0.0001048900000000 ] - [ -0.0003571900000000, 0.0014205000000000, -0.0003672100000000 ] - [ -0.0019224200000000, 0.0031675900000000, 0.0044556700000000 ] - [ -0.0003647100000000, 0.0002623000000000, -0.0002556100000000 ] - [ 0.0005282200000000, 0.0011530800000000, 0.0013290600000000 ] - [ 0.0005252100000000, 0.0011507500000000, -0.0003122900000000 ]- atom: 75 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001774300000000, -0.0000368900000000, -0.0003229400000000 ] - [ 0.0009147000000000, -0.0007210200000000, -0.0003810300000000 ] - [ -0.0006927500000000, -0.0007186900000000, 0.0002534200000000 ] - [ -0.0001767200000000, 0.0005772300000000, 0.0002528300000000 ] - [ 0.0002603400000000, -0.0000323300000000, -0.0002908900000000 ] - [ 0.0013079200000000, -0.0018132200000000, -0.0016029300000000 ] - [ 0.0005199100000000, -0.0007066100000000, -0.0002593700000000 ] - [ 0.0001866900000000, 0.0005603600000000, -0.0002541500000000 ] - [ -0.0002100900000000, -0.0000953200000000, 0.0003501100000000 ] - [ 0.0001786900000000, -0.0008203600000000, 0.0000009600000000 ] - [ 0.0009846800000000, -0.0011750400000000, 0.0016389800000000 ] - [ -0.0001517600000000, 0.0006697800000000, 0.0003184800000000 ] - [ 0.0001328700000000, 0.0001475200000000, -0.0002503700000000 ] - [ 0.0001621500000000, 0.0006395000000000, -0.0002990000000000 ] - [ -0.0002540400000000, -0.0000676900000000, 0.0002749700000000 ] - [ -0.0002422900000000, -0.0005238000000000, 0.0001784300000000 ] - [ 0.0008889800000000, -0.0007546900000000, -0.0001748100000000 ] - [ 0.0001788700000000, -0.0000368100000000, -0.0002213600000000 ] - [ -0.0000862400000000, 0.0010197600000000, 0.0001014500000000 ] - [ -0.0000892000000000, 0.0010188100000000, 0.0004076200000000 ] - [ 0.0000410100000000, -0.0001446700000000, -0.0007674600000000 ] - [ 0.0002555700000000, -0.0000634900000000, -0.0000775900000000 ] - [ 0.0001571500000000, 0.0003594000000000, -0.0000701400000000 ] - [ 0.0001592800000000, 0.0003648700000000, -0.0004421400000000 ] - [ 0.0001777200000000, -0.0008234900000000, 0.0005425100000000 ] - [ -0.0002123300000000, -0.0000954900000000, 0.0001892800000000 ] - [ -0.0001502900000000, 0.0006256100000000, 0.0000895200000000 ] - [ -0.0003386100000000, 0.0005398300000000, 0.0008136700000000 ] - [ 0.0001965400000000, 0.0005547500000000, -0.0001343000000000 ] - [ 0.0001229500000000, 0.0003460900000000, -0.0004619800000000 ] - [ -0.0002283900000000, -0.0003497300000000, 0.0004313300000000 ] - [ -0.0002152500000000, -0.0001317000000000, 0.0001360400000000 ] - [ -0.0004227200000000, 0.0003388400000000, 0.0002230400000000 ] - [ 0.0163894500000000, -0.0208550800000000, 0.0178838600000000 ] - [ -0.0000341300000000, 0.0010320300000000, -0.0002506100000000 ] - [ 0.0005222200000000, 0.0000573900000000, 0.0001962400000000 ] - [ 0.0003687700000000, 0.0002864400000000, -0.0001530000000000 ] - [ -0.0002355200000000, -0.0011275900000000, -0.0008727100000000 ] - [ -0.0001080400000000, 0.0009696700000000, 0.0001164900000000 ] - [ -0.0000463900000000, 0.0002164600000000, 0.0004018200000000 ] - [ 0.0003912800000000, -0.0005845100000000, -0.0002404200000000 ] - [ 0.0002601900000000, 0.0008405000000000, -0.0003132800000000 ] - [ -0.0003352600000000, -0.0003638500000000, 0.0003144700000000 ] - [ -0.0002859300000000, 0.0008355500000000, 0.0003283800000000 ] - [ -0.0004702000000000, -0.0013533000000000, 0.0004185200000000 ] - [ 0.0001309100000000, 0.0000677900000000, -0.0003026900000000 ] - [ 0.0160454500000000, -0.0206875400000000, -0.0168567300000000 ] - [ -0.0001834100000000, 0.0001192300000000, 0.0002311900000000 ] - [ -0.0017645000000000, 0.0006496500000000, 0.0022784000000000 ] - [ -0.0005258200000000, 0.0004385900000000, -0.0000367800000000 ] - [ 0.0004261100000000, 0.0000199200000000, -0.0006198800000000 ] - [ 0.0000028900000000, 0.0010313700000000, -0.0000527600000000 ] - [ -0.0017305400000000, 0.0007977200000000, 0.0012583700000000 ] - [ 0.0005662900000000, 0.0004595600000000, -0.0001826800000000 ] - [ -0.0001406700000000, 0.0002823000000000, 0.0000995300000000 ] - [ -0.0001253100000000, 0.0009502200000000, 0.0001680700000000 ] - [ 0.0001598900000000, 0.0007158000000000, -0.0005742700000000 ] - [ 0.0000887000000000, 0.0007354900000000, 0.0000247700000000 ] - [ -0.0004873400000000, 0.0005134100000000, 0.0001511100000000 ] - [ -0.0002841100000000, 0.0004128800000000, 0.0003799700000000 ] - [ 0.0003219600000000, 0.0002309300000000, -0.0002683800000000 ] - [ -0.0019908100000000, 0.0005793900000000, -0.0017313700000000 ] - [ -0.0002851000000000, 0.0002128000000000, 0.0004901500000000 ] - [ -0.0015156700000000, 0.0004290700000000, -0.0018173400000000 ] - [ 0.0003505200000000, -0.0005940900000000, -0.0003720000000000 ] - [ -0.0000855700000000, -0.0004990300000000, 0.0001013300000000 ] - [ 0.0041581000000000, -0.0036870600000000, -0.0015307100000000 ] - [ 0.0001555900000000, -0.0008725400000000, -0.0002380900000000 ] - [ 0.0007108600000000, 0.0001854000000000, -0.0003207300000000 ] - [ -0.0001172400000000, -0.0007621700000000, 0.0003064700000000 ] - [ 0.0002571000000000, 0.0008467900000000, 0.0005807500000000 ] - [ 0.0003892300000000, -0.0000931800000000, 0.0002687000000000 ] - [ -0.0001275100000000, 0.0001008800000000, -0.0002444900000000 ] - [ -0.0000916000000000, 0.0004101800000000, -0.0001648400000000 ] - [ -0.0460817200000000, 0.0545844600000000, -0.0011673700000000 ] - [ -0.0000253300000000, -0.0004239700000000, -0.0005095000000000 ] - [ 0.0002175400000000, -0.0000366700000000, 0.0004300800000000 ] - [ -0.0000696600000000, 0.0000269400000000, -0.0004698400000000 ] - [ 0.0004349300000000, -0.0005263100000000, 0.0005615500000000 ] - [ 0.0000793500000000, 0.0006009900000000, 0.0002771000000000 ] - [ 0.0000042000000000, -0.0011675900000000, 0.0000353400000000 ] - [ -0.0001453600000000, -0.0004060400000000, -0.0001540800000000 ] - [ -0.0004130400000000, -0.0005193100000000, -0.0005408800000000 ] - [ -0.0001425000000000, 0.0002987300000000, -0.0004727100000000 ] - [ 0.0003641900000000, -0.0007477900000000, 0.0005064800000000 ] - [ 0.0019398500000000, -0.0036918400000000, 0.0052395600000000 ] - [ -0.0001741100000000, 0.0006287000000000, -0.0002906700000000 ] - [ -0.0003770800000000, -0.0000657400000000, -0.0003075700000000 ] - [ 0.0000927900000000, -0.0001318500000000, 0.0002622200000000 ] - [ -0.0000608200000000, -0.0001747400000000, -0.0001748500000000 ] - [ 0.0007030000000000, 0.0020394600000000, -0.0008343600000000 ] - [ 0.0000006800000000, 0.0003856700000000, 0.0000140700000000 ] - [ -0.0003785900000000, -0.0007527600000000, -0.0006213500000000 ] - [ -0.0000443500000000, 0.0003476900000000, 0.0003685300000000 ] - [ 0.0010060500000000, 0.0010463300000000, 0.0005107400000000 ] - [ 0.0000599500000000, -0.0003819100000000, 0.0005093900000000 ] - [ 0.0007151300000000, 0.0011317000000000, 0.0008462300000000 ] - [ 0.0000003600000000, -0.0005163700000000, -0.0000133100000000 ] - [ 0.0001529000000000, -0.0008683300000000, -0.0002123900000000 ] - [ 0.0041754900000000, -0.0036944700000000, 0.0010636600000000 ] - [ -0.0001115900000000, -0.0007566200000000, 0.0001423500000000 ] - [ 0.0007087100000000, 0.0001839300000000, 0.0007746000000000 ] - [ 0.0004038300000000, 0.0000280700000000, 0.0004137300000000 ] - [ 0.0003411300000000, 0.0003185400000000, 0.0002458400000000 ] - [ 0.0000336500000000, 0.0007140400000000, -0.0002371700000000 ] - [ -0.0001924000000000, -0.0000239700000000, -0.0001899500000000 ] - [ 0.0003934900000000, -0.0008003800000000, -0.0007017700000000 ] - [ 0.0003929800000000, -0.0008036100000000, -0.0003161800000000 ] - [ -0.0000666100000000, 0.0010253200000000, 0.0004558400000000 ] - [ 0.0002265900000000, -0.0000561900000000, 0.0001749400000000 ] - [ 0.0000975100000000, -0.0004044200000000, 0.0012170500000000 ] - [ 0.0004167800000000, -0.0004996800000000, 0.0002831800000000 ] - [ -0.0000326800000000, -0.0006636400000000, 0.0001438200000000 ] - [ 0.0000393200000000, -0.0011242800000000, -0.0000662600000000 ] - [ -0.0002209100000000, -0.0000326100000000, -0.0005739200000000 ] - [ -0.0003334500000000, -0.0003252000000000, -0.0004390900000000 ] - [ 0.0007182900000000, 0.0003523400000000, -0.0003698000000000 ] - [ 0.0003868700000000, -0.0007555400000000, 0.0006226700000000 ] - [ -0.0003702500000000, -0.0000444800000000, -0.0001932000000000 ] - [ -0.0004161000000000, 0.0002025100000000, -0.0007041400000000 ] - [ 0.0000007000000000, -0.0002907100000000, 0.0000035700000000 ] - [ 0.0001996100000000, 0.0005817900000000, -0.0001929000000000 ] - [ -0.0000823600000000, 0.0004069000000000, -0.0001040700000000 ] - [ 0.0003578100000000, 0.0003059600000000, 0.0003692400000000 ] - [ 0.0011605700000000, -0.0036349100000000, -0.0051799900000000 ] - [ -0.0004012400000000, -0.0007502400000000, -0.0005067600000000 ] - [ 0.0000285100000000, -0.0008671900000000, -0.0003081200000000 ] - [ 0.0000298100000000, -0.0008694800000000, 0.0013334600000000 ]- atom: 75 displacement: [ -0.0017155401279773, 0.0000000000000000, 0.0098517471582100 ] forces: - [ 0.0001507700000000, -0.0004766300000000, -0.0001275900000000 ] - [ -0.0001708500000000, -0.0005789200000000, 0.0009112200000000 ] - [ 0.0000305900000000, 0.0003355500000000, 0.0012007200000000 ] - [ -0.0002412800000000, 0.0002381600000000, 0.0003335700000000 ] - [ 0.0002447800000000, -0.0002371200000000, -0.0001887800000000 ] - [ -0.0012869600000000, 0.0011832200000000, 0.0023622900000000 ] - [ 0.0001191100000000, 0.0003243700000000, -0.0012643600000000 ] - [ 0.0002411300000000, 0.0002429600000000, -0.0003085300000000 ] - [ -0.0001017800000000, -0.0005480800000000, 0.0001807400000000 ] - [ -0.0000294200000000, -0.0000799600000000, -0.0002009100000000 ] - [ 0.0009884400000000, -0.0006883300000000, 0.0025241300000000 ] - [ -0.0001562500000000, 0.0003694000000000, 0.0003359300000000 ] - [ 0.0001050600000000, 0.0004563000000000, -0.0009442600000000 ] - [ 0.0001580000000000, 0.0003983400000000, -0.0003738800000000 ] - [ -0.0002520000000000, -0.0002649400000000, 0.0001611500000000 ] - [ -0.0002119000000000, -0.0002466100000000, -0.0002832400000000 ] - [ 0.0005178900000000, 0.0000738100000000, 0.0009842300000000 ] - [ 0.0001437200000000, -0.0004462800000000, -0.0001368300000000 ] - [ -0.0002941300000000, 0.0002448500000000, 0.0007776900000000 ] - [ -0.0002893100000000, 0.0002144000000000, 0.0007567200000000 ] - [ 0.0001282800000000, 0.0000545800000000, -0.0001455500000000 ] - [ 0.0001894100000000, -0.0003990900000000, -0.0002062800000000 ] - [ 0.0002974200000000, 0.0001190000000000, -0.0004083200000000 ] - [ 0.0002045300000000, 0.0003732000000000, -0.0003688800000000 ] - [ -0.0002961900000000, -0.0006277600000000, -0.0001421800000000 ] - [ -0.0001952200000000, -0.0003572700000000, 0.0002045900000000 ] - [ -0.0001021700000000, 0.0005488900000000, 0.0003581400000000 ] - [ 0.0000598900000000, 0.0000660100000000, 0.0002289600000000 ] - [ 0.0001175800000000, 0.0004443700000000, -0.0005057900000000 ] - [ 0.0001900800000000, 0.0003538400000000, -0.0006753900000000 ] - [ -0.0002525400000000, -0.0001882700000000, -0.0001807800000000 ] - [ -0.0001795400000000, -0.0003087600000000, 0.0000287800000000 ] - [ -0.0004079100000000, -0.0004536600000000, 0.0004215000000000 ] - [ 0.0153497400000000, -0.0165041100000000, 0.0261860600000000 ] - [ 0.0000735800000000, 0.0006986700000000, -0.0001998500000000 ] - [ -0.0003216600000000, 0.0001137400000000, -0.0006380200000000 ] - [ 0.0003192100000000, -0.0004860500000000, -0.0002689200000000 ] - [ -0.0000300100000000, 0.0013093000000000, -0.0006274300000000 ] - [ -0.0001746100000000, 0.0006854800000000, 0.0000244300000000 ] - [ 0.0000182000000000, 0.0003928500000000, -0.0006081400000000 ] - [ 0.0005255300000000, 0.0003411000000000, -0.0006151200000000 ] - [ 0.0003389900000000, 0.0003298800000000, -0.0002755500000000 ] - [ -0.0002212900000000, 0.0003488900000000, -0.0006120700000000 ] - [ -0.0003240800000000, 0.0003423300000000, 0.0001867200000000 ] - [ 0.0011549000000000, -0.0028174100000000, -0.0011146500000000 ] - [ 0.0001349500000000, -0.0005591600000000, -0.0001515400000000 ] - [ -0.0228012500000000, 0.0214377700000000, 0.0324003600000000 ] - [ -0.0000225800000000, -0.0006015600000000, 0.0003338500000000 ] - [ -0.0005621200000000, -0.0003368500000000, 0.0013647100000000 ] - [ -0.0001461100000000, -0.0003415000000000, 0.0007313000000000 ] - [ 0.0004203100000000, 0.0012340700000000, -0.0007066700000000 ] - [ 0.0001695100000000, 0.0004203500000000, -0.0002470700000000 ] - [ 0.0019813500000000, -0.0015819200000000, -0.0011724200000000 ] - [ 0.0005829600000000, 0.0000150300000000, -0.0000809000000000 ] - [ -0.0002184600000000, 0.0008435600000000, -0.0003795600000000 ] - [ -0.0000968100000000, 0.0004881500000000, 0.0000621300000000 ] - [ 0.0000995800000000, 0.0008702300000000, -0.0004775900000000 ] - [ 0.0004911200000000, -0.0001951800000000, -0.0004067200000000 ] - [ -0.0005727800000000, 0.0005920900000000, -0.0000529500000000 ] - [ -0.0003172200000000, 0.0002243300000000, -0.0000375700000000 ] - [ -0.0001845900000000, -0.0010482300000000, 0.0000325900000000 ] - [ -0.0014976800000000, 0.0005107000000000, -0.0009354300000000 ] - [ -0.0002094500000000, -0.0007284800000000, 0.0005117300000000 ] - [ 0.0006334000000000, -0.0010475000000000, 0.0019783400000000 ] - [ -0.0003926500000000, 0.0002684500000000, -0.0004049400000000 ] - [ -0.0001896900000000, -0.0002476300000000, -0.0002521000000000 ] - [ 0.0007389000000000, -0.0010332200000000, -0.0016336200000000 ] - [ -0.0001717300000000, -0.0002378000000000, -0.0004125400000000 ] - [ -0.0000522600000000, 0.0001035000000000, 0.0008268300000000 ] - [ 0.0000101900000000, -0.0004058100000000, 0.0002825400000000 ] - [ 0.0001041800000000, 0.0000369100000000, 0.0011458400000000 ] - [ 0.0003778800000000, 0.0003087200000000, 0.0004503200000000 ] - [ -0.0001227600000000, 0.0002155300000000, 0.0000356100000000 ] - [ -0.0000445100000000, 0.0004051500000000, 0.0002359200000000 ] - [ 0.0091808300000000, -0.0078285800000000, -0.0751997900000000 ] - [ -0.0003001500000000, 0.0001860200000000, -0.0006387700000000 ] - [ 0.0001992800000000, 0.0001194400000000, 0.0001296100000000 ] - [ 0.0002373500000000, 0.0009519200000000, 0.0004065800000000 ] - [ 0.0002937600000000, -0.0001666900000000, 0.0004500500000000 ] - [ 0.0006277000000000, 0.0000526500000000, 0.0006251000000000 ] - [ 0.0000024800000000, -0.0009027500000000, 0.0000396100000000 ] - [ 0.0001558500000000, -0.0005391800000000, 0.0007455700000000 ] - [ -0.0002958200000000, -0.0001500000000000, -0.0003649100000000 ] - [ -0.0002877100000000, -0.0001294900000000, 0.0001245200000000 ] - [ 0.0004041200000000, -0.0000844800000000, 0.0002401300000000 ] - [ 0.0019547500000000, -0.0039862100000000, 0.0030136600000000 ] - [ -0.0001628000000000, -0.0000102800000000, 0.0002517100000000 ] - [ -0.0003810800000000, 0.0002959400000000, -0.0003581200000000 ] - [ 0.0001528400000000, -0.0004193000000000, 0.0004259400000000 ] - [ 0.0000628600000000, 0.0002614600000000, 0.0002141800000000 ] - [ -0.0043912100000000, 0.0025875100000000, 0.0035398300000000 ] - [ 0.0000021500000000, 0.0008804100000000, -0.0000438900000000 ] - [ -0.0003642600000000, -0.0001348400000000, -0.0004076000000000 ] - [ -0.0005268400000000, -0.0009013400000000, -0.0011421600000000 ] - [ -0.0000813000000000, 0.0000207200000000, 0.0017108300000000 ] - [ 0.0002946600000000, 0.0001799400000000, 0.0005595900000000 ] - [ 0.0030440600000000, -0.0013092700000000, 0.0018344200000000 ] - [ -0.0000029300000000, 0.0000104500000000, -0.0000408000000000 ] - [ -0.0000847200000000, -0.0002737400000000, -0.0004033700000000 ] - [ -0.0022221000000000, 0.0018761100000000, -0.0020718100000000 ] - [ 0.0002077400000000, -0.0001525100000000, 0.0002778100000000 ] - [ 0.0002312700000000, -0.0006204200000000, 0.0006577500000000 ] - [ 0.0004315900000000, 0.0001382900000000, 0.0004340400000000 ] - [ 0.0004599200000000, 0.0004743700000000, 0.0007138300000000 ] - [ -0.0001420800000000, 0.0002299200000000, 0.0004577600000000 ] - [ -0.0000827300000000, 0.0003289100000000, -0.0001086600000000 ] - [ -0.0002296300000000, 0.0000657300000000, -0.0009284400000000 ] - [ -0.0006488300000000, 0.0004494500000000, -0.0010007600000000 ] - [ -0.0004525600000000, 0.0000453500000000, 0.0004776700000000 ] - [ 0.0000690900000000, 0.0003744300000000, 0.0001797500000000 ] - [ 0.0002675600000000, -0.0008691000000000, 0.0007384300000000 ] - [ 0.0001730100000000, 0.0001037300000000, 0.0004535900000000 ] - [ -0.0001156300000000, -0.0011089900000000, 0.0003233700000000 ] - [ -0.0000288400000000, -0.0007424200000000, 0.0000983100000000 ] - [ -0.0002876900000000, -0.0002148900000000, -0.0001032500000000 ] - [ -0.0002163500000000, -0.0000639500000000, -0.0003115100000000 ] - [ 0.0001933800000000, 0.0004298700000000, -0.0002472400000000 ] - [ 0.0003535500000000, -0.0002774300000000, 0.0003113800000000 ] - [ -0.0003875300000000, 0.0000319600000000, -0.0001692400000000 ] - [ -0.0003377300000000, 0.0007611700000000, 0.0001289400000000 ] - [ 0.0000069500000000, 0.0000453600000000, 0.0000398400000000 ] - [ -0.0003350900000000, 0.0000172900000000, 0.0006844400000000 ] - [ 0.0001998900000000, 0.0010674800000000, -0.0002687700000000 ] - [ 0.0004096400000000, 0.0006687300000000, -0.0005596900000000 ] - [ -0.0017376100000000, 0.0036945100000000, 0.0025438700000000 ] - [ -0.0003959700000000, -0.0003421400000000, -0.0005083000000000 ] - [ 0.0004921500000000, 0.0009959800000000, 0.0011616700000000 ] - [ 0.0001213000000000, -0.0006210500000000, 0.0010965500000000 ]- atom: 75 displacement: [ 0.0017155401279773, 0.0000000000000000, -0.0098517471582100 ] forces: - [ 0.0001526700000000, -0.0003772800000000, -0.0004231600000000 ] - [ 0.0004696200000000, -0.0002796200000000, -0.0014651500000000 ] - [ -0.0005036600000000, 0.0001891700000000, -0.0006987600000000 ] - [ -0.0002320300000000, 0.0002859800000000, 0.0001694000000000 ] - [ 0.0002285300000000, -0.0002871800000000, -0.0003158900000000 ] - [ 0.0018354900000000, -0.0017855700000000, -0.0029982700000000 ] - [ 0.0003530800000000, 0.0002007000000000, 0.0007568800000000 ] - [ 0.0002323500000000, 0.0002810700000000, -0.0001954100000000 ] - [ -0.0002012700000000, -0.0003058400000000, 0.0003697100000000 ] - [ -0.0002740200000000, -0.0007732600000000, 0.0007518700000000 ] - [ -0.0013473300000000, 0.0015948900000000, -0.0020554200000000 ] - [ -0.0001468600000000, 0.0004848700000000, 0.0002127700000000 ] - [ 0.0001983500000000, 0.0003973700000000, 0.0003974000000000 ] - [ 0.0001452300000000, 0.0004559300000000, -0.0001755400000000 ] - [ -0.0002211300000000, -0.0002596600000000, 0.0003430800000000 ] - [ -0.0002611800000000, -0.0002769900000000, 0.0007893200000000 ] - [ -0.0002136900000000, -0.0009266100000000, -0.0015405400000000 ] - [ 0.0001595800000000, -0.0004085300000000, -0.0004141600000000 ] - [ -0.0001780100000000, 0.0002803700000000, -0.0002749600000000 ] - [ -0.0001847000000000, 0.0003076800000000, -0.0002544700000000 ] - [ 0.0003459900000000, -0.0005808300000000, -0.0003620900000000 ] - [ 0.0002843000000000, -0.0001245500000000, -0.0002990600000000 ] - [ 0.0001759200000000, 0.0004056600000000, -0.0000948800000000 ] - [ 0.0002692100000000, 0.0001506400000000, -0.0001342700000000 ] - [ -0.0000072600000000, -0.0002253100000000, 0.0006937100000000 ] - [ -0.0001078100000000, -0.0004971000000000, 0.0003455000000000 ] - [ -0.0002016400000000, 0.0003046600000000, 0.0001903300000000 ] - [ -0.0003648900000000, 0.0007907300000000, 0.0003167500000000 ] - [ 0.0001855500000000, 0.0004091000000000, -0.0000434000000000 ] - [ 0.0001128600000000, 0.0005009400000000, 0.0001274300000000 ] - [ -0.0002206200000000, -0.0003366200000000, 0.0006861800000000 ] - [ -0.0002941100000000, -0.0002152200000000, 0.0004761700000000 ] - [ -0.0002823400000000, -0.0002789600000000, 0.0001206300000000 ] - [ -0.0155924700000000, 0.0153832900000000, -0.0254791200000000 ] - [ 0.0001361900000000, 0.0004749100000000, -0.0001594000000000 ] - [ 0.0005359100000000, 0.0010652400000000, 0.0002784900000000 ] - [ 0.0003705800000000, -0.0002463800000000, -0.0002731900000000 ] - [ 0.0007283100000000, -0.0020442100000000, 0.0000905400000000 ] - [ -0.0000350300000000, 0.0004881700000000, 0.0003336000000000 ] - [ -0.0002285400000000, 0.0007844600000000, 0.0009720600000000 ] - [ 0.0001635300000000, 0.0003918900000000, 0.0000730100000000 ] - [ 0.0003514800000000, 0.0004027100000000, -0.0002676300000000 ] - [ -0.0004708400000000, 0.0003833200000000, 0.0011583300000000 ] - [ -0.0003664400000000, 0.0003897400000000, 0.0003551300000000 ] - [ -0.0009461000000000, 0.0016373200000000, 0.0007547100000000 ] - [ 0.0000752800000000, -0.0006159800000000, -0.0002068500000000 ] - [ 0.0217933900000000, -0.0217380000000000, -0.0314643500000000 ] - [ -0.0001875200000000, -0.0005735400000000, 0.0000245100000000 ] - [ -0.0001339700000000, -0.0003894000000000, -0.0008134400000000 ] - [ -0.0005433800000000, -0.0003929700000000, -0.0001893200000000 ] - [ -0.0002141200000000, -0.0000647900000000, 0.0003503500000000 ] - [ 0.0000404600000000, 0.0007542300000000, -0.0001129600000000 ] - [ -0.0012888700000000, 0.0008533300000000, 0.0006319300000000 ] - [ 0.0001074100000000, -0.0007486800000000, -0.0004599600000000 ] - [ 0.0000095400000000, 0.0003288000000000, 0.0007393600000000 ] - [ -0.0001125600000000, 0.0006866100000000, 0.0002978400000000 ] - [ 0.0005918900000000, -0.0001415200000000, -0.0000634200000000 ] - [ 0.0001993500000000, 0.0009310600000000, -0.0001365100000000 ] - [ -0.0001162500000000, 0.0001378800000000, 0.0005951100000000 ] - [ -0.0003730900000000, 0.0005086700000000, 0.0005803800000000 ] - [ 0.0003940200000000, -0.0001258400000000, -0.0003918500000000 ] - [ 0.0017090300000000, -0.0016918900000000, 0.0005788100000000 ] - [ -0.0000016900000000, -0.0004441900000000, -0.0001512700000000 ] - [ -0.0008377800000000, -0.0001343600000000, -0.0016105200000000 ] - [ 0.0003917800000000, -0.0003521500000000, 0.0004021900000000 ] - [ 0.0001896700000000, 0.0001672900000000, 0.0002507800000000 ] - [ -0.0009141100000000, 0.0004058300000000, 0.0011911900000000 ] - [ -0.0000235800000000, -0.0003681200000000, -0.0000379200000000 ] - [ 0.0002471800000000, -0.0007107200000000, -0.0003786100000000 ] - [ 0.0001846700000000, -0.0002006700000000, 0.0001668600000000 ] - [ 0.0006644200000000, 0.0004529900000000, -0.0003872200000000 ] - [ 0.0003886100000000, 0.0001792000000000, 0.0003123900000000 ] - [ -0.0000715000000000, 0.0003927700000000, -0.0004878600000000 ] - [ -0.0001511500000000, 0.0002004500000000, -0.0006896500000000 ] - [ -0.0093741900000000, 0.0076451200000000, 0.0736119000000000 ] - [ -0.0002559900000000, 0.0000982500000000, -0.0003802600000000 ] - [ -0.0000055400000000, 0.0004886200000000, 0.0003221600000000 ] - [ -0.0000432800000000, -0.0003485600000000, 0.0000454700000000 ] - [ 0.0002622700000000, -0.0001170100000000, 0.0005694700000000 ] - [ -0.0000733000000000, -0.0003386700000000, 0.0003961600000000 ] - [ -0.0000024500000000, -0.0008232100000000, -0.0000400500000000 ] - [ -0.0001577000000000, -0.0011901500000000, -0.0007496900000000 ] - [ -0.0002599800000000, -0.0001333500000000, -0.0006549600000000 ] - [ -0.0002682300000000, -0.0001551900000000, -0.0011471400000000 ] - [ 0.0003624400000000, -0.0004036000000000, 0.0005222000000000 ] - [ -0.0011913100000000, 0.0034721500000000, -0.0022434900000000 ] - [ -0.0006052900000000, 0.0004998400000000, -0.0010175600000000 ] - [ -0.0003854900000000, 0.0001920900000000, -0.0004049200000000 ] - [ -0.0001539600000000, 0.0005050400000000, -0.0004279100000000 ] - [ -0.0000634200000000, -0.0001807500000000, -0.0002146200000000 ] - [ 0.0043403700000000, -0.0008622600000000, -0.0035070900000000 ] - [ -0.0000021700000000, 0.0008462800000000, 0.0000439300000000 ] - [ -0.0004017900000000, -0.0003535700000000, -0.0003560400000000 ] - [ -0.0002408100000000, 0.0004133200000000, 0.0003769900000000 ] - [ 0.0006322100000000, 0.0002615700000000, -0.0006906300000000 ] - [ 0.0002616700000000, 0.0001043700000000, 0.0004585900000000 ] - [ -0.0030272900000000, 0.0012328200000000, -0.0018358500000000 ] - [ 0.0000030500000000, -0.0000923100000000, 0.0000399600000000 ] - [ -0.0001094000000000, -0.0003337600000000, -0.0000472000000000 ] - [ 0.0020037000000000, -0.0024608000000000, 0.0016319200000000 ] - [ -0.0000131700000000, -0.0004547100000000, 0.0001718200000000 ] - [ -0.0000373000000000, 0.0000144000000000, -0.0002112500000000 ] - [ 0.0003345100000000, 0.0003506300000000, 0.0003291000000000 ] - [ 0.0003056100000000, 0.0000117600000000, 0.0000478700000000 ] - [ -0.0000521300000000, 0.0003778600000000, -0.0009125700000000 ] - [ -0.0001117300000000, 0.0002783500000000, -0.0003428200000000 ] - [ -0.0003239300000000, 0.0002150100000000, -0.0000917400000000 ] - [ 0.0000903500000000, -0.0001620000000000, -0.0000189200000000 ] - [ 0.0006513300000000, 0.0005630700000000, -0.0000264300000000 ] - [ 0.0001256600000000, 0.0002324900000000, 0.0002715200000000 ] - [ 0.0002889700000000, 0.0005894800000000, 0.0002809400000000 ] - [ 0.0003839400000000, -0.0003885100000000, 0.0005667900000000 ] - [ 0.0001164800000000, -0.0006153000000000, -0.0003246100000000 ] - [ 0.0000290400000000, -0.0009844600000000, -0.0000990300000000 ] - [ -0.0002679700000000, -0.0000677400000000, -0.0009179600000000 ] - [ -0.0003401400000000, -0.0002205100000000, -0.0007086100000000 ] - [ 0.0005730200000000, -0.0009167300000000, 0.0010075600000000 ] - [ 0.0004128300000000, -0.0002096300000000, 0.0004506400000000 ] - [ -0.0003785900000000, 0.0004576800000000, -0.0005946100000000 ] - [ -0.0004290400000000, -0.0002787000000000, -0.0008946700000000 ] - [ -0.0000068800000000, 0.0000371100000000, -0.0000396900000000 ] - [ 0.0003392300000000, 0.0000644400000000, -0.0006880200000000 ] - [ -0.0001993400000000, 0.0006581800000000, 0.0002679000000000 ] - [ -0.0004092700000000, 0.0010592800000000, 0.0005584700000000 ] - [ 0.0009752000000000, -0.0041447700000000, -0.0032863300000000 ] - [ -0.0003701200000000, -0.0001450300000000, -0.0002545300000000 ] - [ 0.0000646100000000, -0.0007109700000000, -0.0001421400000000 ] - [ 0.0004347900000000, 0.0009056500000000, -0.0000782600000000 ]- atom: 81 displacement: [ 0.0099999984203223, 0.0000000000000000, -0.0000056208141689 ] forces: - [ 0.0003604900000000, -0.0005661900000000, 0.0002160200000000 ] - [ 0.0001568700000000, -0.0004230400000000, -0.0002713100000000 ] - [ -0.0002416600000000, 0.0002590100000000, 0.0002560500000000 ] - [ -0.0003894400000000, 0.0004067500000000, 0.0006156700000000 ] - [ 0.0027903200000000, -0.0007136600000000, 0.0009796700000000 ] - [ 0.0002361200000000, -0.0002601000000000, -0.0002497700000000 ] - [ 0.0002317600000000, 0.0002649500000000, -0.0002484200000000 ] - [ 0.0000841800000000, 0.0001168000000000, 0.0001124900000000 ] - [ 0.0000592100000000, -0.0002863000000000, 0.0007643100000000 ] - [ -0.0001463600000000, -0.0004312600000000, 0.0002775500000000 ] - [ -0.0001159000000000, 0.0004222900000000, 0.0002739900000000 ] - [ 0.0003252400000000, 0.0002657800000000, -0.0000682900000000 ] - [ 0.0001873700000000, 0.0004312600000000, -0.0002754100000000 ] - [ 0.0006307300000000, 0.0005748600000000, -0.0006072600000000 ] - [ 0.0022260200000000, 0.0001846700000000, 0.0014017700000000 ] - [ -0.0002370700000000, -0.0002643000000000, 0.0002543200000000 ] - [ 0.0001271800000000, -0.0004263900000000, -0.0003029800000000 ] - [ 0.0000972800000000, -0.0004088800000000, -0.0002681400000000 ] - [ -0.0001654400000000, 0.0002253300000000, 0.0002697800000000 ] - [ -0.0002230400000000, 0.0002704200000000, 0.0002621500000000 ] - [ 0.0002367300000000, -0.0006633800000000, 0.0000069600000000 ] - [ 0.0002165500000000, -0.0001174100000000, -0.0002107400000000 ] - [ 0.0003067500000000, 0.0002987800000000, -0.0002363200000000 ] - [ 0.0002500400000000, 0.0002535100000000, -0.0002422600000000 ] - [ -0.0001761400000000, -0.0004277600000000, 0.0002459700000000 ] - [ -0.0002061600000000, -0.0004456700000000, 0.0002813700000000 ] - [ -0.0011928700000000, 0.0003536000000000, 0.0002194800000000 ] - [ -0.0001612200000000, 0.0004334400000000, 0.0002681700000000 ] - [ -0.0008893300000000, 0.0005022200000000, -0.0003291400000000 ] - [ 0.0001421100000000, 0.0004201000000000, -0.0002808700000000 ] - [ -0.0002351800000000, 0.0001389400000000, 0.0005118000000000 ] - [ -0.0002555600000000, -0.0004066500000000, 0.0002937600000000 ] - [ -0.0003208600000000, -0.0004176800000000, 0.0001971200000000 ] - [ -0.0003561500000000, -0.0003652700000000, 0.0002775000000000 ] - [ 0.0206126100000000, 0.0200423000000000, -0.0169014400000000 ] - [ 0.0001049000000000, 0.0005896100000000, -0.0001888500000000 ] - [ 0.0003674600000000, -0.0003160600000000, -0.0003455800000000 ] - [ 0.0003334400000000, -0.0003676500000000, -0.0002663200000000 ] - [ 0.0206416300000000, -0.0194494100000000, -0.0170988700000000 ] - [ -0.0001049000000000, 0.0005848300000000, 0.0001697300000000 ] - [ 0.0003415600000000, 0.0003660200000000, -0.0002816700000000 ] - [ -0.0018481500000000, 0.0014421000000000, -0.0012671000000000 ] - [ -0.0003494100000000, 0.0003652300000000, 0.0002578200000000 ] - [ -0.0025401100000000, -0.0007161100000000, -0.0007290600000000 ] - [ 0.0001494500000000, -0.0005533500000000, -0.0001540000000000 ] - [ 0.0003058100000000, -0.0005001500000000, -0.0000666900000000 ] - [ -0.0000608700000000, -0.0006205600000000, 0.0002080400000000 ] - [ 0.0000956200000000, -0.0006748700000000, 0.0002935100000000 ] - [ -0.0003077700000000, -0.0003862600000000, 0.0003554100000000 ] - [ -0.0003614100000000, -0.0002617100000000, 0.0003311600000000 ] - [ -0.0000943200000000, 0.0007645300000000, -0.0000019300000000 ] - [ -0.0006571900000000, 0.0001998500000000, -0.0010289400000000 ] - [ 0.0003823400000000, -0.0003460700000000, -0.0001890600000000 ] - [ 0.0003293600000000, -0.0004707700000000, -0.0002111700000000 ] - [ -0.0003042700000000, 0.0004108500000000, 0.0003561100000000 ] - [ -0.0008680100000000, 0.0009757500000000, -0.0006697500000000 ] - [ 0.0026543000000000, 0.0016508900000000, -0.0021437600000000 ] - [ 0.0003864100000000, 0.0003348300000000, -0.0002692900000000 ] - [ 0.0019527000000000, -0.0009236700000000, -0.0015947700000000 ] - [ -0.0003054700000000, 0.0003965900000000, 0.0002706400000000 ] - [ -0.0001355100000000, -0.0007226300000000, -0.0001939100000000 ] - [ 0.0000777700000000, -0.0006047100000000, -0.0001570700000000 ] - [ -0.0003473800000000, -0.0004492100000000, 0.0001659300000000 ] - [ -0.0001330600000000, -0.0005696600000000, 0.0002038900000000 ] - [ -0.0000337700000000, -0.0000408100000000, -0.0001083300000000 ] - [ -0.0000427100000000, -0.0000407200000000, -0.0000741800000000 ] - [ -0.0001347200000000, -0.0002596600000000, -0.0002990800000000 ] - [ -0.0001328600000000, -0.0003800400000000, -0.0003876200000000 ] - [ 0.0000599700000000, -0.0003471000000000, 0.0001509700000000 ] - [ 0.0000610800000000, -0.0002272600000000, 0.0000632700000000 ] - [ 0.0004510200000000, 0.0002721800000000, 0.0004081400000000 ] - [ 0.0017286500000000, 0.0017558400000000, 0.0010633600000000 ] - [ -0.0014765700000000, -0.0003137600000000, -0.0001708300000000 ] - [ -0.0001110700000000, 0.0003082500000000, -0.0002144000000000 ] - [ -0.0002862700000000, 0.0001378400000000, -0.0005084700000000 ] - [ -0.0005247100000000, 0.0002872700000000, -0.0003939200000000 ] - [ -0.0012885300000000, 0.0009363800000000, 0.0002661500000000 ] - [ 0.0000837300000000, 0.0002987900000000, 0.0002349000000000 ] - [ 0.0041750600000000, -0.0008310200000000, -0.0032179800000000 ] - [ 0.0002785300000000, -0.0001426300000000, 0.0005119500000000 ] - [ -0.0605306500000000, -0.0002495200000000, 0.0399719100000000 ] - [ 0.0000079000000000, -0.0008629600000000, 0.0000001900000000 ] - [ 0.0036534800000000, 0.0005566600000000, -0.0042855900000000 ] - [ -0.0002774100000000, -0.0001411000000000, -0.0005071500000000 ] - [ 0.0004297200000000, -0.0002664800000000, 0.0003141900000000 ] - [ 0.0003875300000000, -0.0002397400000000, 0.0003755500000000 ] - [ -0.0003146100000000, 0.0002158100000000, -0.0003546700000000 ] - [ 0.0009538300000000, -0.0012541800000000, 0.0002964900000000 ] - [ -0.0009072100000000, 0.0000414900000000, -0.0000007200000000 ] - [ -0.0000537200000000, 0.0000402200000000, 0.0000632500000000 ] - [ 0.0000000600000000, 0.0008630600000000, -0.0000255000000000 ] - [ -0.0001386800000000, 0.0008630900000000, -0.0001272000000000 ] - [ -0.0003353100000000, -0.0002220600000000, -0.0004479400000000 ] - [ -0.0003782200000000, -0.0002481400000000, -0.0003871500000000 ] - [ 0.0002698000000000, 0.0001460400000000, 0.0005107400000000 ] - [ 0.0000325100000000, -0.0000027100000000, 0.0006257900000000 ] - [ 0.0000052200000000, -0.0000407400000000, 0.0000048900000000 ] - [ 0.0001439500000000, -0.0000407600000000, -0.0000661400000000 ] - [ 0.0002262200000000, -0.0005084400000000, 0.0000670400000000 ] - [ -0.0000877600000000, -0.0003072100000000, -0.0002267600000000 ] - [ 0.0004206000000000, -0.0001005100000000, 0.0005142700000000 ] - [ 0.0001073800000000, -0.0002996900000000, 0.0002226900000000 ] - [ 0.0031350700000000, 0.0053399900000000, 0.0011530000000000 ] - [ 0.0003863000000000, 0.0002484400000000, 0.0004028200000000 ] - [ -0.0000543700000000, 0.0003008600000000, -0.0002327400000000 ] - [ 0.0006743400000000, 0.0005722100000000, -0.0000172600000000 ] - [ -0.0001875600000000, 0.0001741800000000, -0.0006119000000000 ] - [ -0.0002525800000000, 0.0001027400000000, -0.0005344700000000 ] - [ 0.0001402600000000, 0.0003064600000000, 0.0002169500000000 ] - [ 0.0008697600000000, 0.0000359200000000, 0.0004311400000000 ] - [ 0.0002263700000000, -0.0004991300000000, 0.0009177600000000 ] - [ 0.0002450200000000, -0.0000592500000000, 0.0007070800000000 ] - [ 0.0006559300000000, -0.0008627900000000, -0.0003111300000000 ] - [ 0.0006561300000000, -0.0008615400000000, -0.0000554500000000 ] - [ -0.0003274800000000, 0.0002155400000000, -0.0001033600000000 ] - [ -0.0003097700000000, -0.0002236300000000, -0.0003126400000000 ] - [ 0.0003760300000000, -0.0002383700000000, 0.0003406800000000 ] - [ 0.0003566500000000, -0.0003256100000000, 0.0002831300000000 ] - [ 0.0023889200000000, -0.0048960400000000, 0.0004036500000000 ] - [ -0.0003800000000000, 0.0002395800000000, -0.0003601000000000 ] - [ 0.0014124600000000, 0.0000411400000000, 0.0005348000000000 ] - [ -0.0000038600000000, 0.0000407500000000, 0.0000031000000000 ] - [ 0.0000076600000000, 0.0008620600000000, 0.0000670800000000 ] - [ 0.0000224900000000, 0.0008631000000000, -0.0000219100000000 ] - [ -0.0003901000000000, -0.0002495700000000, -0.0004223900000000 ] - [ -0.0004097800000000, -0.0001617600000000, -0.0004797300000000 ] - [ 0.0003674400000000, 0.0001086200000000, 0.0004072100000000 ] - [ 0.0003031200000000, 0.0001810600000000, 0.0004845700000000 ]- atom: 81 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000549000000000, 0.0000990700000000, -0.0000084500000000 ] - [ 0.0001569700000000, -0.0006278400000000, -0.0002906200000000 ] - [ -0.0002561500000000, 0.0000891800000000, 0.0002999700000000 ] - [ -0.0001991500000000, 0.0004315200000000, 0.0000749600000000 ] - [ -0.0003169500000000, 0.0009447000000000, -0.0008283700000000 ] - [ 0.0001859000000000, -0.0005368400000000, -0.0002390200000000 ] - [ 0.0002561500000000, 0.0000891800000000, -0.0002999700000000 ] - [ 0.0001991500000000, 0.0004315200000000, -0.0000749600000000 ] - [ 0.0000549000000000, 0.0000990700000000, 0.0000084500000000 ] - [ -0.0001569700000000, -0.0006278400000000, 0.0002906200000000 ] - [ -0.0001729200000000, 0.0000799000000000, 0.0003726500000000 ] - [ -0.0000670000000000, 0.0029430300000000, 0.0021737900000000 ] - [ 0.0001729200000000, 0.0000799000000000, -0.0003726500000000 ] - [ 0.0000670000000000, 0.0029430300000000, -0.0021737900000000 ] - [ 0.0003169500000000, 0.0009447000000000, 0.0008283700000000 ] - [ -0.0001859000000000, -0.0005368400000000, 0.0002390200000000 ] - [ 0.0001927500000000, -0.0005348200000000, -0.0001181500000000 ] - [ 0.0001398100000000, -0.0004347700000000, -0.0004380100000000 ] - [ -0.0000809400000000, 0.0002933500000000, 0.0007027700000000 ] - [ -0.0002666700000000, 0.0001038100000000, 0.0001557700000000 ] - [ 0.0000435900000000, -0.0006913500000000, 0.0000767900000000 ] - [ 0.0003257500000000, -0.0005959600000000, -0.0004242300000000 ] - [ 0.0000809400000000, 0.0002933500000000, -0.0007027700000000 ] - [ 0.0002666700000000, 0.0001038100000000, -0.0001557700000000 ] - [ -0.0001927500000000, -0.0005348200000000, 0.0001181500000000 ] - [ -0.0001398100000000, -0.0004347700000000, 0.0004380100000000 ] - [ -0.0001246400000000, 0.0009583400000000, 0.0008608200000000 ] - [ -0.0001732500000000, 0.0001167500000000, 0.0002021700000000 ] - [ 0.0001246400000000, 0.0009583400000000, -0.0008608200000000 ] - [ 0.0001732500000000, 0.0001167500000000, -0.0002021700000000 ] - [ -0.0000435900000000, -0.0006913500000000, -0.0000767900000000 ] - [ -0.0003257500000000, -0.0005959600000000, 0.0004242300000000 ] - [ -0.0005031000000000, 0.0003099500000000, 0.0001471300000000 ] - [ -0.0002875000000000, -0.0007552300000000, 0.0003171700000000 ] - [ 0.0208293900000000, 0.0327142200000000, -0.0206586000000000 ] - [ 0.0001522200000000, -0.0000295200000000, -0.0002662600000000 ] - [ 0.0005031000000000, 0.0003099500000000, -0.0001471300000000 ] - [ 0.0002875000000000, -0.0007552300000000, -0.0003171700000000 ] - [ -0.0208293900000000, 0.0327142200000000, 0.0206586000000000 ] - [ -0.0001522200000000, -0.0000295200000000, 0.0002662600000000 ] - [ 0.0003690000000000, -0.0002687500000000, -0.0001526500000000 ] - [ 0.0011566100000000, 0.0011319500000000, -0.0006149200000000 ] - [ -0.0003690000000000, -0.0002687500000000, 0.0001526500000000 ] - [ -0.0011566100000000, 0.0011319500000000, 0.0006149200000000 ] - [ -0.0000049200000000, -0.0009136800000000, -0.0002098600000000 ] - [ 0.0001740000000000, -0.0003472700000000, 0.0000056100000000 ] - [ 0.0000049200000000, -0.0009136800000000, 0.0002098600000000 ] - [ -0.0001740000000000, -0.0003472700000000, -0.0000056100000000 ] - [ -0.0004459800000000, -0.0003790400000000, 0.0003268700000000 ] - [ -0.0001324500000000, -0.0006753000000000, 0.0001783900000000 ] - [ 0.0001148500000000, -0.0001921600000000, -0.0000264800000000 ] - [ -0.0001880700000000, 0.0001781400000000, -0.0011459600000000 ] - [ 0.0004459800000000, -0.0003790400000000, -0.0003268700000000 ] - [ 0.0001324500000000, -0.0006753000000000, -0.0001783900000000 ] - [ -0.0001148500000000, -0.0001921600000000, 0.0000264800000000 ] - [ 0.0001880700000000, 0.0001781400000000, 0.0011459600000000 ] - [ 0.0007361800000000, -0.0014634200000000, 0.0001006000000000 ] - [ 0.0002530900000000, -0.0003493600000000, -0.0003562000000000 ] - [ -0.0007361800000000, -0.0014634200000000, -0.0001006000000000 ] - [ -0.0002530900000000, -0.0003493600000000, 0.0003562000000000 ] - [ 0.0001696400000000, -0.0000920400000000, -0.0002097500000000 ] - [ 0.0000482300000000, -0.0009432200000000, -0.0001076600000000 ] - [ -0.0001696400000000, -0.0000920400000000, 0.0002097500000000 ] - [ -0.0000482300000000, -0.0009432200000000, 0.0001076600000000 ] - [ 0.0000000000000000, -0.0000952300000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0002045200000000, 0.0000000000000000 ] - [ -0.0001190200000000, -0.0000837600000000, -0.0004256300000000 ] - [ -0.0002908100000000, -0.0001335400000000, 0.0002781400000000 ] - [ 0.0001190200000000, -0.0000837600000000, 0.0004256300000000 ] - [ 0.0002908100000000, -0.0001335400000000, -0.0002781400000000 ] - [ 0.0004160600000000, 0.0007647300000000, 0.0005408900000000 ] - [ 0.0020704500000000, 0.0011396000000000, 0.0007920200000000 ] - [ -0.0001337700000000, 0.0028090800000000, 0.0037898400000000 ] - [ 0.0000533500000000, 0.0007550100000000, -0.0003147000000000 ] - [ -0.0004030400000000, 0.0004468000000000, -0.0005717800000000 ] - [ -0.0000363600000000, -0.0003164100000000, -0.0001369100000000 ] - [ 0.0001337700000000, 0.0028090800000000, -0.0037898400000000 ] - [ -0.0000533500000000, 0.0007550100000000, 0.0003147000000000 ] - [ -0.0010388600000000, -0.0013320200000000, 0.0020212800000000 ] - [ 0.0000771200000000, 0.0003361900000000, 0.0004920100000000 ] - [ 0.0000000000000000, -0.0804992800000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0004209000000000, 0.0000000000000000 ] - [ 0.0010388600000000, -0.0013320200000000, -0.0020212800000000 ] - [ -0.0000771200000000, 0.0003361900000000, -0.0004920100000000 ] - [ 0.0003459100000000, -0.0006706400000000, 0.0004697400000000 ] - [ 0.0003866500000000, 0.0000294400000000, 0.0002999400000000 ] - [ -0.0004160600000000, 0.0007647300000000, -0.0005408900000000 ] - [ -0.0020704500000000, 0.0011396000000000, -0.0007920200000000 ] - [ 0.0000000000000000, 0.0007961500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0007326200000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011214500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005535800000000, 0.0000000000000000 ] - [ -0.0003459100000000, -0.0006706400000000, -0.0004697400000000 ] - [ -0.0003866500000000, 0.0000294400000000, -0.0002999400000000 ] - [ 0.0004030400000000, 0.0004468000000000, 0.0005717800000000 ] - [ 0.0000363600000000, -0.0003164100000000, 0.0001369100000000 ] - [ 0.0000000000000000, 0.0002238600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003867900000000, 0.0000000000000000 ] - [ 0.0000325600000000, -0.0008098000000000, -0.0002150600000000 ] - [ -0.0001986800000000, -0.0000129300000000, -0.0002014900000000 ] - [ -0.0000325600000000, -0.0008098000000000, 0.0002150600000000 ] - [ 0.0001986800000000, -0.0000129300000000, 0.0002014900000000 ] - [ 0.0041584600000000, 0.0025280900000000, 0.0002982900000000 ] - [ 0.0003695600000000, 0.0007135000000000, 0.0005266000000000 ] - [ 0.0000733800000000, 0.0007580600000000, -0.0000988000000000 ] - [ -0.0001610800000000, 0.0000805600000000, -0.0006236000000000 ] - [ -0.0001329900000000, -0.0000577300000000, -0.0007352400000000 ] - [ -0.0004115000000000, 0.0004033000000000, -0.0004096800000000 ] - [ -0.0000733800000000, 0.0007580600000000, 0.0000988000000000 ] - [ 0.0001610800000000, 0.0000805600000000, 0.0006236000000000 ] - [ -0.0000628300000000, 0.0004168700000000, 0.0002515700000000 ] - [ 0.0002797400000000, 0.0003140500000000, 0.0007179400000000 ] - [ 0.0000000000000000, -0.0000911900000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0000892800000000, 0.0000000000000000 ] - [ 0.0000628300000000, 0.0004168700000000, -0.0002515700000000 ] - [ -0.0002797400000000, 0.0003140500000000, -0.0007179400000000 ] - [ 0.0003992100000000, -0.0000880000000000, 0.0003939300000000 ] - [ 0.0002913500000000, -0.0002369200000000, 0.0004146500000000 ] - [ -0.0041584600000000, 0.0025280900000000, -0.0002982900000000 ] - [ -0.0003695600000000, 0.0007135000000000, -0.0005266000000000 ] - [ 0.0000000000000000, -0.0008239000000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0004787600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0005864400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0010753100000000, 0.0000000000000000 ] - [ -0.0003992100000000, -0.0000880000000000, -0.0003939300000000 ] - [ -0.0002913500000000, -0.0002369200000000, -0.0004146500000000 ] - [ 0.0001329900000000, -0.0000577300000000, 0.0007352400000000 ] - [ 0.0004115000000000, 0.0004033000000000, 0.0004096800000000 ]- atom: 81 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003593700000000, -0.0009540700000000, -0.0005364700000000 ] - [ 0.0001463600000000, -0.0002269200000000, -0.0002564600000000 ] - [ -0.0002174900000000, 0.0004346800000000, 0.0002076900000000 ] - [ -0.0002745400000000, 0.0000946700000000, 0.0004345900000000 ] - [ 0.0007788800000000, -0.0014603100000000, 0.0003127700000000 ] - [ 0.0002872800000000, 0.0000117200000000, -0.0002683300000000 ] - [ 0.0002174900000000, 0.0004346800000000, -0.0002076900000000 ] - [ 0.0002745400000000, 0.0000946700000000, -0.0004345900000000 ] - [ -0.0003593700000000, -0.0009540700000000, 0.0005364700000000 ] - [ -0.0001463600000000, -0.0002269200000000, 0.0002564600000000 ] - [ -0.0001306400000000, 0.0007733400000000, 0.0001747600000000 ] - [ -0.0002375500000000, -0.0020040800000000, -0.0015398300000000 ] - [ 0.0001306400000000, 0.0007733400000000, -0.0001747600000000 ] - [ 0.0002375500000000, -0.0020040800000000, 0.0015398300000000 ] - [ -0.0007788800000000, -0.0014603100000000, -0.0003127700000000 ] - [ -0.0002872800000000, 0.0000117200000000, 0.0002683300000000 ] - [ 0.0001104700000000, -0.0003199100000000, -0.0004284600000000 ] - [ 0.0001630300000000, -0.0004185900000000, -0.0001096100000000 ] - [ -0.0003925700000000, 0.0002308200000000, -0.0001946000000000 ] - [ -0.0002069100000000, 0.0004200500000000, 0.0003511100000000 ] - [ 0.0004295700000000, 0.0001663900000000, -0.0005837700000000 ] - [ 0.0001492700000000, 0.0000701500000000, -0.0000842500000000 ] - [ 0.0003925700000000, 0.0002308200000000, 0.0001946000000000 ] - [ 0.0002069100000000, 0.0004200500000000, -0.0003511100000000 ] - [ -0.0001104700000000, -0.0003199100000000, 0.0004284600000000 ] - [ -0.0001630300000000, -0.0004185900000000, 0.0001096100000000 ] - [ -0.0001791800000000, -0.0001054600000000, -0.0003143900000000 ] - [ -0.0001301700000000, 0.0007364000000000, 0.0003443700000000 ] - [ 0.0001791800000000, -0.0001054600000000, 0.0003143900000000 ] - [ 0.0001301700000000, 0.0007364000000000, -0.0003443700000000 ] - [ -0.0004295700000000, 0.0001663900000000, 0.0005837700000000 ] - [ -0.0001492700000000, 0.0000701500000000, 0.0000842500000000 ] - [ -0.0001881300000000, -0.0010401600000000, 0.0003933200000000 ] - [ -0.0004016300000000, 0.0000212100000000, 0.0002250200000000 ] - [ -0.0213106400000000, -0.0319670600000000, 0.0209882100000000 ] - [ 0.0000578900000000, 0.0012020400000000, -0.0000900700000000 ] - [ 0.0001881300000000, -0.0010401600000000, -0.0003933200000000 ] - [ 0.0004016300000000, 0.0000212100000000, -0.0002250200000000 ] - [ 0.0213106400000000, -0.0319670600000000, -0.0209882100000000 ] - [ -0.0000578900000000, 0.0012020400000000, 0.0000900700000000 ] - [ 0.0003216800000000, 0.0009990100000000, -0.0003853700000000 ] - [ -0.0004687000000000, -0.0003835200000000, 0.0000645600000000 ] - [ -0.0003216800000000, 0.0009990100000000, 0.0003853700000000 ] - [ 0.0004687000000000, -0.0003835200000000, -0.0000645600000000 ] - [ 0.0002155900000000, -0.0002605000000000, -0.0001503300000000 ] - [ 0.0000374400000000, -0.0008234200000000, -0.0003617500000000 ] - [ -0.0002155900000000, -0.0002605000000000, 0.0001503300000000 ] - [ -0.0000374400000000, -0.0008234200000000, 0.0003617500000000 ] - [ -0.0002428700000000, -0.0003546700000000, 0.0002163600000000 ] - [ -0.0005555300000000, -0.0000584400000000, 0.0003610400000000 ] - [ 0.0000957600000000, 0.0013645800000000, -0.0003299100000000 ] - [ 0.0003970200000000, 0.0009986800000000, 0.0007810000000000 ] - [ 0.0002428700000000, -0.0003546700000000, -0.0002163600000000 ] - [ 0.0005555300000000, -0.0000584400000000, -0.0003610400000000 ] - [ -0.0000957600000000, 0.0013645800000000, 0.0003299100000000 ] - [ -0.0003970200000000, 0.0009986800000000, -0.0007810000000000 ] - [ -0.0000475700000000, 0.0021959800000000, -0.0006402900000000 ] - [ 0.0004362000000000, 0.0010784100000000, -0.0001831100000000 ] - [ 0.0000475700000000, 0.0021959800000000, 0.0006402900000000 ] - [ -0.0004362000000000, 0.0010784100000000, 0.0001831100000000 ] - [ 0.0000402700000000, -0.0010817900000000, -0.0001492600000000 ] - [ 0.0001624900000000, -0.0002311900000000, -0.0002511300000000 ] - [ -0.0000402700000000, -0.0010817900000000, 0.0001492600000000 ] - [ -0.0001624900000000, -0.0002311900000000, 0.0002511300000000 ] - [ 0.0000000000000000, 0.0000158400000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0002834500000000, 0.0000000000000000 ] - [ -0.0000764100000000, -0.0005221100000000, -0.0000230700000000 ] - [ 0.0000939900000000, -0.0004727300000000, -0.0007227300000000 ] - [ 0.0000764100000000, -0.0005221100000000, 0.0000230700000000 ] - [ -0.0000939900000000, -0.0004727300000000, 0.0007227300000000 ] - [ 0.0003482100000000, -0.0002752600000000, 0.0002222400000000 ] - [ -0.0012891900000000, -0.0006434500000000, -0.0000260100000000 ] - [ -0.0000672400000000, -0.0022191300000000, -0.0042796300000000 ] - [ -0.0002479600000000, -0.0001463600000000, -0.0001341300000000 ] - [ -0.0001531800000000, -0.0001620700000000, -0.0004478200000000 ] - [ -0.0005176400000000, 0.0005970400000000, -0.0008817500000000 ] - [ 0.0000672400000000, -0.0022191300000000, 0.0042796300000000 ] - [ 0.0002479600000000, -0.0001463600000000, 0.0001341300000000 ] - [ 0.0016153200000000, 0.0010261000000000, -0.0010179900000000 ] - [ 0.0004780900000000, -0.0006181900000000, 0.0005273200000000 ] - [ 0.0000000000000000, 0.0794934600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0013017800000000, 0.0000000000000000 ] - [ -0.0016153200000000, 0.0010261000000000, 0.0010179900000000 ] - [ -0.0004780900000000, -0.0006181900000000, -0.0005273200000000 ] - [ 0.0004187900000000, 0.0001823700000000, 0.0002937500000000 ] - [ 0.0003779000000000, -0.0005164400000000, 0.0004625100000000 ] - [ -0.0003482100000000, -0.0002752600000000, -0.0002222400000000 ] - [ 0.0012891900000000, -0.0006434500000000, 0.0000260100000000 ] - [ 0.0000000000000000, -0.0007143700000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0006495700000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006038800000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011687700000000, 0.0000000000000000 ] - [ -0.0004187900000000, 0.0001823700000000, -0.0002937500000000 ] - [ -0.0003779000000000, -0.0005164400000000, -0.0004625100000000 ] - [ 0.0001531800000000, -0.0001620700000000, 0.0004478200000000 ] - [ 0.0005176400000000, 0.0005970400000000, 0.0008817500000000 ] - [ 0.0000000000000000, -0.0003028600000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0003056000000000, 0.0000000000000000 ] - [ -0.0002272900000000, 0.0002032400000000, -0.0002351300000000 ] - [ 0.0000032300000000, -0.0005929600000000, -0.0002466300000000 ] - [ 0.0002272900000000, 0.0002032400000000, 0.0002351300000000 ] - [ -0.0000032300000000, -0.0005929600000000, 0.0002466300000000 ] - [ -0.0034349100000000, -0.0020548900000000, 0.0004580900000000 ] - [ 0.0003948000000000, -0.0002238700000000, 0.0002366200000000 ] - [ -0.0002676400000000, -0.0001494800000000, -0.0003494800000000 ] - [ -0.0000370000000000, 0.0005203200000000, 0.0001713900000000 ] - [ -0.0004230400000000, 0.0003420700000000, -0.0002848600000000 ] - [ -0.0001448500000000, -0.0001190400000000, -0.0006092000000000 ] - [ 0.0002676400000000, -0.0001494800000000, 0.0003494800000000 ] - [ 0.0000370000000000, 0.0005203200000000, -0.0001713900000000 ] - [ 0.0006169200000000, -0.0006977900000000, 0.0007666200000000 ] - [ 0.0002776800000000, -0.0005968700000000, 0.0003022700000000 ] - [ 0.0000000000000000, -0.0016310600000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0016289400000000, 0.0000000000000000 ] - [ -0.0006169200000000, -0.0006977900000000, -0.0007666200000000 ] - [ -0.0002776800000000, -0.0005968700000000, -0.0003022700000000 ] - [ 0.0003652300000000, -0.0003991700000000, 0.0003684100000000 ] - [ 0.0004718600000000, -0.0002521800000000, 0.0003484700000000 ] - [ 0.0034349100000000, -0.0020548900000000, -0.0004580900000000 ] - [ -0.0003948000000000, -0.0002238700000000, -0.0002366200000000 ] - [ 0.0000000000000000, 0.0008992300000000, 0.0000000000000000 ] - [ 0.0000000000000000, -0.0003970400000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0011384500000000, 0.0000000000000000 ] - [ 0.0000000000000000, 0.0006494300000000, 0.0000000000000000 ] - [ -0.0003652300000000, -0.0003991700000000, -0.0003684100000000 ] - [ -0.0004718600000000, -0.0002521800000000, -0.0003484700000000 ] - [ 0.0004230400000000, 0.0003420700000000, 0.0002848600000000 ] - [ 0.0001448500000000, -0.0001190400000000, 0.0006092000000000 ]- atom: 81 displacement: [ -0.0017155401279773, 0.0000000000000000, 0.0098517471582100 ] forces: - [ 0.0001611600000000, -0.0004203000000000, -0.0013631100000000 ] - [ 0.0001493300000000, -0.0004340700000000, -0.0002892800000000 ] - [ -0.0002293400000000, 0.0002858600000000, 0.0002223100000000 ] - [ -0.0001074800000000, 0.0000341200000000, -0.0003541100000000 ] - [ 0.0013344000000000, -0.0006071600000000, 0.0016744500000000 ] - [ 0.0002401200000000, -0.0002521000000000, -0.0002389000000000 ] - [ 0.0002439600000000, 0.0002378300000000, -0.0002827100000000 ] - [ 0.0003655700000000, 0.0004901700000000, -0.0008575900000000 ] - [ -0.0001415100000000, -0.0004322800000000, -0.0008135900000000 ] - [ -0.0001539900000000, -0.0004206900000000, 0.0002592100000000 ] - [ -0.0001544900000000, 0.0005231300000000, 0.0003345500000000 ] - [ -0.0004970200000000, 0.0024347400000000, 0.0026584100000000 ] - [ 0.0001490300000000, 0.0003300700000000, -0.0002153200000000 ] - [ -0.0001911300000000, -0.0015028800000000, 0.0020623800000000 ] - [ 0.0008223000000000, 0.0000827700000000, 0.0021567100000000 ] - [ -0.0002328800000000, -0.0002730000000000, 0.0002651300000000 ] - [ 0.0001272300000000, -0.0003551400000000, -0.0003524100000000 ] - [ 0.0001612100000000, -0.0005347700000000, -0.0004048100000000 ] - [ -0.0004439400000000, 0.0004592000000000, -0.0002866900000000 ] - [ -0.0002553000000000, 0.0002075300000000, 0.0002015500000000 ] - [ 0.0004919700000000, 0.0001935400000000, -0.0001362800000000 ] - [ 0.0003338900000000, -0.0005159100000000, -0.0002033500000000 ] - [ 0.0000295300000000, 0.0000653600000000, -0.0007918100000000 ] - [ 0.0002180600000000, 0.0003159300000000, -0.0003027600000000 ] - [ -0.0001760700000000, -0.0004991500000000, 0.0001955200000000 ] - [ -0.0001420300000000, -0.0003195700000000, 0.0001444400000000 ] - [ 0.0002536700000000, 0.0008130000000000, 0.0005529600000000 ] - [ -0.0001510400000000, 0.0003994100000000, 0.0002987900000000 ] - [ 0.0005560700000000, 0.0000440100000000, -0.0000007900000000 ] - [ 0.0001523600000000, 0.0004537400000000, -0.0002501100000000 ] - [ 0.0000179000000000, -0.0007191000000000, 0.0003651300000000 ] - [ -0.0001402300000000, -0.0000093200000000, 0.0003010200000000 ] - [ -0.0004283100000000, -0.0003459300000000, -0.0004210200000000 ] - [ -0.0003472100000000, -0.0003585500000000, 0.0002174200000000 ] - [ -0.0201058600000000, -0.0219121600000000, 0.0224846300000000 ] - [ 0.0001211400000000, 0.0005791700000000, -0.0001208000000000 ] - [ 0.0002622000000000, -0.0003849100000000, -0.0009673000000000 ] - [ 0.0003416500000000, -0.0003757400000000, -0.0003302200000000 ] - [ -0.0195937600000000, 0.0222771100000000, 0.0224324200000000 ] - [ -0.0000897300000000, 0.0005925400000000, 0.0002417200000000 ] - [ 0.0002743400000000, 0.0004036600000000, -0.0001500000000000 ] - [ 0.0023065200000000, -0.0010335300000000, 0.0018963600000000 ] - [ -0.0004153300000000, 0.0003267300000000, 0.0003945400000000 ] - [ 0.0016144700000000, 0.0017641100000000, 0.0024355200000000 ] - [ -0.0000006000000000, -0.0007005000000000, -0.0003401700000000 ] - [ 0.0002376500000000, -0.0004444500000000, -0.0008044800000000 ] - [ -0.0002118100000000, -0.0004728800000000, 0.0000258600000000 ] - [ 0.0000265800000000, -0.0007290100000000, -0.0004423900000000 ] - [ -0.0003673100000000, -0.0002796000000000, -0.0001121000000000 ] - [ -0.0001330500000000, -0.0005859400000000, -0.0000174200000000 ] - [ -0.0000199300000000, 0.0007016200000000, 0.0001476700000000 ] - [ 0.0008159300000000, 0.0006859000000000, 0.0008876800000000 ] - [ 0.0003210500000000, -0.0004535900000000, -0.0006611800000000 ] - [ 0.0005560200000000, -0.0001484100000000, -0.0005622200000000 ] - [ -0.0002296500000000, 0.0004686500000000, 0.0005074200000000 ] - [ 0.0006055700000000, 0.0004877200000000, 0.0012501200000000 ] - [ -0.0021647700000000, 0.0015200000000000, 0.0027268700000000 ] - [ 0.0004041700000000, 0.0003056300000000, -0.0001215500000000 ] - [ -0.0028443900000000, -0.0007969300000000, 0.0032580100000000 ] - [ -0.0002851100000000, 0.0004242000000000, 0.0004231000000000 ] - [ -0.0000557700000000, -0.0007432500000000, -0.0007610000000000 ] - [ 0.0001419500000000, -0.0005596500000000, -0.0002602200000000 ] - [ -0.0002661900000000, -0.0004283000000000, -0.0003965500000000 ] - [ -0.0000690400000000, -0.0006149800000000, 0.0001039000000000 ] - [ 0.0000036400000000, -0.0000415200000000, 0.0004220000000000 ] - [ 0.0000394400000000, -0.0000407400000000, 0.0002082400000000 ] - [ -0.0000945200000000, -0.0004860900000000, -0.0000001600000000 ] - [ -0.0002539800000000, -0.0000341000000000, 0.0002604400000000 ] - [ 0.0001006200000000, -0.0001205300000000, 0.0004503400000000 ] - [ -0.0000588800000000, -0.0005721900000000, 0.0007090300000000 ] - [ 0.0003740000000000, 0.0001985800000000, 0.0002274800000000 ] - [ -0.0004198500000000, -0.0006775800000000, -0.0010730800000000 ] - [ 0.0009960800000000, 0.0059071300000000, 0.0026729500000000 ] - [ -0.0001051700000000, 0.0002774500000000, -0.0002843100000000 ] - [ -0.0002583800000000, 0.0001080400000000, -0.0004665700000000 ] - [ -0.0001692100000000, 0.0002681900000000, 0.0002302700000000 ] - [ 0.0012064800000000, -0.0053473500000000, 0.0031401900000000 ] - [ 0.0000892000000000, 0.0003310500000000, 0.0001652600000000 ] - [ -0.0053065600000000, 0.0007959000000000, 0.0038490600000000 ] - [ 0.0002928500000000, -0.0001546600000000, 0.0004675000000000 ] - [ 0.0497279500000000, -0.0001087200000000, -0.0662877500000000 ] - [ -0.0000010400000000, -0.0008626000000000, -0.0000362100000000 ] - [ -0.0058028100000000, -0.0010668800000000, 0.0027839800000000 ] - [ -0.0002623500000000, -0.0001276400000000, -0.0005507000000000 ] - [ 0.0004085700000000, -0.0003218600000000, 0.0009921300000000 ] - [ 0.0003805400000000, -0.0002546100000000, 0.0004217300000000 ] - [ -0.0003930400000000, 0.0002918100000000, -0.0005358100000000 ] - [ -0.0011832000000000, 0.0011615500000000, -0.0018405700000000 ] - [ 0.0001551200000000, 0.0000426200000000, -0.0011903100000000 ] - [ -0.0000541000000000, 0.0000423800000000, -0.0003520500000000 ] - [ -0.0000251600000000, 0.0008636400000000, 0.0001245500000000 ] - [ -0.0001014400000000, 0.0008631000000000, 0.0005735600000000 ] - [ -0.0003585100000000, -0.0001674200000000, 0.0002289400000000 ] - [ -0.0003859600000000, -0.0002324300000000, -0.0003407600000000 ] - [ 0.0002977300000000, 0.0001765800000000, 0.0005523800000000 ] - [ 0.0003853900000000, 0.0000142800000000, 0.0012480800000000 ] - [ 0.0000106000000000, -0.0000408500000000, 0.0000433700000000 ] - [ 0.0000726600000000, -0.0000419200000000, 0.0005547800000000 ] - [ -0.0000069900000000, -0.0004634200000000, 0.0003882200000000 ] - [ -0.0001068100000000, -0.0002942600000000, -0.0001977600000000 ] - [ 0.0001882700000000, -0.0001444000000000, 0.0008395100000000 ] - [ 0.0000884700000000, -0.0003116700000000, 0.0002518400000000 ] - [ -0.0001241200000000, -0.0013815400000000, -0.0014762400000000 ] - [ 0.0003750900000000, 0.0002280200000000, 0.0003041700000000 ] - [ -0.0000247600000000, 0.0004282100000000, -0.0003034000000000 ] - [ -0.0006713500000000, -0.0003667800000000, -0.0007423600000000 ] - [ -0.0003481200000000, -0.0000057700000000, -0.0001780400000000 ] - [ -0.0003298100000000, 0.0002140300000000, -0.0004144500000000 ] - [ 0.0001696400000000, 0.0001804900000000, 0.0001451100000000 ] - [ -0.0004768200000000, 0.0009744400000000, -0.0002940000000000 ] - [ 0.0007459200000000, -0.0004425800000000, -0.0000414900000000 ] - [ 0.0003273300000000, -0.0000520400000000, 0.0002148400000000 ] - [ -0.0001670800000000, -0.0008602800000000, -0.0001833200000000 ] - [ -0.0004189700000000, -0.0008632300000000, -0.0002274000000000 ] - [ 0.0001888200000000, 0.0001604500000000, -0.0010563000000000 ] - [ -0.0002291800000000, -0.0002297800000000, -0.0008036200000000 ] - [ 0.0003735500000000, -0.0002284200000000, 0.0005997700000000 ] - [ 0.0003529000000000, -0.0002811000000000, 0.0007598900000000 ] - [ -0.0009100100000000, 0.0018895500000000, -0.0022463200000000 ] - [ -0.0003913400000000, 0.0002612400000000, -0.0004589800000000 ] - [ -0.0007697600000000, 0.0000398000000000, -0.0015565200000000 ] - [ -0.0000015200000000, 0.0000420000000000, -0.0000549100000000 ] - [ 0.0000648500000000, 0.0008629800000000, 0.0005010500000000 ] - [ -0.0000255000000000, 0.0008637300000000, 0.0000692900000000 ] - [ -0.0003928800000000, -0.0002594800000000, -0.0001628900000000 ] - [ -0.0004133800000000, -0.0002061600000000, -0.0000029400000000 ] - [ 0.0002077400000000, 0.0002889500000000, 0.0008418100000000 ] - [ 0.0002264000000000, 0.0000707200000000, 0.0006039000000000 ]