# Fileset [phonopy_params.yaml.xz](https://mdr.nims.go.jp/filesets/a90b30c8-14bd-4f76-9238-5d8ef29d913c/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 Ba2B4Se13 / P2_1/c (14) / materials id 30105](https://mdr.nims.go.jp/datasets/13b24648-d5eb-4b3f-a7be-0b6d8fae3536) ## 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: "P2_1/c" number: 14 Hall_symbol: "-P 2ybc"supercell_matrix:- [ 1, 0, 0 ]- [ 0, 1, 0 ]- [ 0, 0, 1 ]primitive_cell: lattice: - [ 12.742785410000000, 0.000000000000000, 0.036042830000000 ] # a - [ 0.000000000000000, 11.579420590000000, 0.000000000000000 ] # b - [ -3.050037570000000, 0.000000000000000, 12.454588330000000 ] # c points: - symbol: B # 1 coordinates: [ 0.030265950000000, 0.779561030000000, 0.594291360000000 ] mass: 10.811000 - symbol: B # 2 coordinates: [ 0.969734050000000, 0.279561030000000, 0.905708640000000 ] mass: 10.811000 - symbol: B # 3 coordinates: [ 0.969734050000000, 0.220438970000000, 0.405708640000000 ] mass: 10.811000 - symbol: B # 4 coordinates: [ 0.030265950000000, 0.720438970000000, 0.094291360000000 ] mass: 10.811000 - symbol: B # 5 coordinates: [ 0.238114300000000, 0.774946480000000, 0.796951250000000 ] mass: 10.811000 - symbol: B # 6 coordinates: [ 0.761885700000000, 0.274946480000000, 0.703048750000000 ] mass: 10.811000 - symbol: B # 7 coordinates: [ 0.761885700000000, 0.225053520000000, 0.203048750000000 ] mass: 10.811000 - symbol: B # 8 coordinates: [ 0.238114300000000, 0.725053520000000, 0.296951250000000 ] mass: 10.811000 - symbol: B # 9 coordinates: [ 0.486714200000000, 0.776952300000000, 0.903503540000000 ] mass: 10.811000 - symbol: B # 10 coordinates: [ 0.513285800000000, 0.276952300000000, 0.596496460000000 ] mass: 10.811000 - symbol: B # 11 coordinates: [ 0.513285800000000, 0.223047700000000, 0.096496460000000 ] mass: 10.811000 - symbol: B # 12 coordinates: [ 0.486714200000000, 0.723047700000000, 0.403503540000000 ] mass: 10.811000 - symbol: B # 13 coordinates: [ 0.782860610000000, 0.718122980000000, 0.982925200000000 ] mass: 10.811000 - symbol: B # 14 coordinates: [ 0.217139390000000, 0.218122980000000, 0.517074800000000 ] mass: 10.811000 - symbol: B # 15 coordinates: [ 0.217139390000000, 0.281877020000000, 0.017074800000000 ] mass: 10.811000 - symbol: B # 16 coordinates: [ 0.782860610000000, 0.781877020000000, 0.482925200000000 ] mass: 10.811000 - symbol: Se # 17 coordinates: [ 0.962064350000000, 0.653468240000000, 0.671991000000000 ] mass: 78.960000 - symbol: Se # 18 coordinates: [ 0.037935650000000, 0.153468240000000, 0.828009000000000 ] mass: 78.960000 - symbol: Se # 19 coordinates: [ 0.037935650000000, 0.346531760000000, 0.328009000000000 ] mass: 78.960000 - symbol: Se # 20 coordinates: [ 0.962064350000000, 0.846531760000000, 0.171991000000000 ] mass: 78.960000 - symbol: Se # 21 coordinates: [ 0.105932440000000, 0.682173210000000, 0.500597840000000 ] mass: 78.960000 - symbol: Se # 22 coordinates: [ 0.894067560000000, 0.182173210000000, 0.999402160000000 ] mass: 78.960000 - symbol: Se # 23 coordinates: [ 0.894067560000000, 0.317826790000000, 0.499402160000000 ] mass: 78.960000 - symbol: Se # 24 coordinates: [ 0.105932440000000, 0.817826790000000, 0.000597840000000 ] mass: 78.960000 - symbol: Se # 25 coordinates: [ 0.132729850000000, 0.885596470000000, 0.699867490000000 ] mass: 78.960000 - symbol: Se # 26 coordinates: [ 0.867270150000000, 0.385596470000000, 0.800132510000000 ] mass: 78.960000 - symbol: Se # 27 coordinates: [ 0.867270150000000, 0.114403530000000, 0.300132510000000 ] mass: 78.960000 - symbol: Se # 28 coordinates: [ 0.132729850000000, 0.614403530000000, 0.199867490000000 ] mass: 78.960000 - symbol: Se # 29 coordinates: [ 0.165317970000000, 0.674429780000000, 0.891228790000000 ] mass: 78.960000 - symbol: Se # 30 coordinates: [ 0.834682030000000, 0.174429780000000, 0.608771210000000 ] mass: 78.960000 - symbol: Se # 31 coordinates: [ 0.834682030000000, 0.325570220000000, 0.108771210000000 ] mass: 78.960000 - symbol: Se # 32 coordinates: [ 0.165317970000000, 0.825570220000000, 0.391228790000000 ] mass: 78.960000 - symbol: Se # 33 coordinates: [ 0.295759660000000, 0.645907780000000, 0.711497800000000 ] mass: 78.960000 - symbol: Se # 34 coordinates: [ 0.704240340000000, 0.145907780000000, 0.788502200000000 ] mass: 78.960000 - symbol: Se # 35 coordinates: [ 0.704240340000000, 0.354092220000000, 0.288502200000000 ] mass: 78.960000 - symbol: Se # 36 coordinates: [ 0.295759660000000, 0.854092220000000, 0.211497800000000 ] mass: 78.960000 - symbol: Se # 37 coordinates: [ 0.356684940000000, 0.885873260000000, 0.875766820000000 ] mass: 78.960000 - symbol: Se # 38 coordinates: [ 0.643315060000000, 0.385873260000000, 0.624233180000000 ] mass: 78.960000 - symbol: Se # 39 coordinates: [ 0.643315060000000, 0.114126740000000, 0.124233180000000 ] mass: 78.960000 - symbol: Se # 40 coordinates: [ 0.356684940000000, 0.614126740000000, 0.375766820000000 ] mass: 78.960000 - symbol: Se # 41 coordinates: [ 0.442695530000000, 0.610811700000000, 0.866384370000000 ] mass: 78.960000 - symbol: Se # 42 coordinates: [ 0.557304470000000, 0.110811700000000, 0.633615630000000 ] mass: 78.960000 - symbol: Se # 43 coordinates: [ 0.557304470000000, 0.389188300000000, 0.133615630000000 ] mass: 78.960000 - symbol: Se # 44 coordinates: [ 0.442695530000000, 0.889188300000000, 0.366384370000000 ] mass: 78.960000 - symbol: Se # 45 coordinates: [ 0.545841650000000, 0.775849580000000, 0.065013410000000 ] mass: 78.960000 - symbol: Se # 46 coordinates: [ 0.454158350000000, 0.275849580000000, 0.434986590000000 ] mass: 78.960000 - symbol: Se # 47 coordinates: [ 0.454158350000000, 0.224150420000000, 0.934986590000000 ] mass: 78.960000 - symbol: Se # 48 coordinates: [ 0.545841650000000, 0.724150420000000, 0.565013410000000 ] mass: 78.960000 - symbol: Se # 49 coordinates: [ 0.584810430000000, 0.851589100000000, 0.817651790000000 ] mass: 78.960000 - symbol: Se # 50 coordinates: [ 0.415189570000000, 0.351589100000000, 0.682348210000000 ] mass: 78.960000 - symbol: Se # 51 coordinates: [ 0.415189570000000, 0.148410900000000, 0.182348210000000 ] mass: 78.960000 - symbol: Se # 52 coordinates: [ 0.584810430000000, 0.648410900000000, 0.317651790000000 ] mass: 78.960000 - symbol: Se # 53 coordinates: [ 0.718334370000000, 0.704101300000000, 0.821990550000000 ] mass: 78.960000 - symbol: Se # 54 coordinates: [ 0.281665630000000, 0.204101300000000, 0.678009450000000 ] mass: 78.960000 - symbol: Se # 55 coordinates: [ 0.281665630000000, 0.295898700000000, 0.178009450000000 ] mass: 78.960000 - symbol: Se # 56 coordinates: [ 0.718334370000000, 0.795898700000000, 0.321990550000000 ] mass: 78.960000 - symbol: Se # 57 coordinates: [ 0.689633750000000, 0.638792180000000, 0.072079870000000 ] mass: 78.960000 - symbol: Se # 58 coordinates: [ 0.310366250000000, 0.138792180000000, 0.427920130000000 ] mass: 78.960000 - symbol: Se # 59 coordinates: [ 0.310366250000000, 0.361207820000000, 0.927920130000000 ] mass: 78.960000 - symbol: Se # 60 coordinates: [ 0.689633750000000, 0.861207820000000, 0.572079870000000 ] mass: 78.960000 - symbol: Se # 61 coordinates: [ 0.913356690000000, 0.609672980000000, 0.014570310000000 ] mass: 78.960000 - symbol: Se # 62 coordinates: [ 0.086643310000000, 0.109672980000000, 0.485429690000000 ] mass: 78.960000 - symbol: Se # 63 coordinates: [ 0.086643310000000, 0.390327020000000, 0.985429690000000 ] mass: 78.960000 - symbol: Se # 64 coordinates: [ 0.913356690000000, 0.890327020000000, 0.514570310000000 ] mass: 78.960000 - symbol: Se # 65 coordinates: [ 0.813890760000000, 0.886960980000000, 0.020817300000000 ] mass: 78.960000 - symbol: Se # 66 coordinates: [ 0.186109240000000, 0.386960980000000, 0.479182700000000 ] mass: 78.960000 - symbol: Se # 67 coordinates: [ 0.186109240000000, 0.113039020000000, 0.979182700000000 ] mass: 78.960000 - symbol: Se # 68 coordinates: [ 0.813890760000000, 0.613039020000000, 0.520817300000000 ] mass: 78.960000 - symbol: Ba # 69 coordinates: [ 0.363344530000000, 0.912090700000000, 0.609416680000000 ] mass: 137.327000 - symbol: Ba # 70 coordinates: [ 0.636655470000000, 0.412090700000000, 0.890583320000000 ] mass: 137.327000 - symbol: Ba # 71 coordinates: [ 0.636655470000000, 0.087909300000000, 0.390583320000000 ] mass: 137.327000 - symbol: Ba # 72 coordinates: [ 0.363344530000000, 0.587909300000000, 0.109416680000000 ] mass: 137.327000 - symbol: Ba # 73 coordinates: [ 0.897223050000000, 0.901829100000000, 0.786786880000000 ] mass: 137.327000 - symbol: Ba # 74 coordinates: [ 0.102776950000000, 0.401829100000000, 0.713213120000000 ] mass: 137.327000 - symbol: Ba # 75 coordinates: [ 0.102776950000000, 0.098170900000000, 0.213213120000000 ] mass: 137.327000 - symbol: Ba # 76 coordinates: [ 0.897223050000000, 0.598170900000000, 0.286786880000000 ] mass: 137.327000 reciprocal_lattice: # without 2pi - [ 0.078421457398824, 0.000000000000000, 0.019204841221803 ] # a* - [ 0.000000000000000, 0.086360106900651, 0.000000000000000 ] # b* - [ -0.000226946983914, 0.000000000000000, 0.080236116738245 ] # c*unit_cell: lattice: - [ 12.742785410000000, 0.000000000000000, 0.036042830000000 ] # a - [ 0.000000000000000, 11.579420590000000, 0.000000000000000 ] # b - [ -3.050037570000000, 0.000000000000000, 12.454588330000000 ] # c points: - symbol: B # 1 coordinates: [ 0.030265950000000, 0.779561030000000, 0.594291360000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.969734050000000, 0.279561030000000, 0.905708640000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.969734050000000, 0.220438970000000, 0.405708640000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.030265950000000, 0.720438970000000, 0.094291360000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.238114300000000, 0.774946480000000, 0.796951250000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.761885700000000, 0.274946480000000, 0.703048750000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.761885700000000, 0.225053520000000, 0.203048750000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.238114300000000, 0.725053520000000, 0.296951250000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.486714200000000, 0.776952300000000, 0.903503540000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.513285800000000, 0.276952300000000, 0.596496460000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.513285800000000, 0.223047700000000, 0.096496460000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.486714200000000, 0.723047700000000, 0.403503540000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.782860610000000, 0.718122980000000, 0.982925200000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.217139390000000, 0.218122980000000, 0.517074800000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.217139390000000, 0.281877020000000, 0.017074800000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.782860610000000, 0.781877020000000, 0.482925200000000 ] mass: 10.811000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.962064350000000, 0.653468240000000, 0.671991000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.037935650000000, 0.153468240000000, 0.828009000000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.037935650000000, 0.346531760000000, 0.328009000000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.962064350000000, 0.846531760000000, 0.171991000000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.105932440000000, 0.682173210000000, 0.500597840000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.894067560000000, 0.182173210000000, 0.999402160000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.894067560000000, 0.317826790000000, 0.499402160000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.105932440000000, 0.817826790000000, 0.000597840000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.132729850000000, 0.885596470000000, 0.699867490000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.867270150000000, 0.385596470000000, 0.800132510000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.867270150000000, 0.114403530000000, 0.300132510000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.132729850000000, 0.614403530000000, 0.199867490000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.165317970000000, 0.674429780000000, 0.891228790000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.834682030000000, 0.174429780000000, 0.608771210000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.834682030000000, 0.325570220000000, 0.108771210000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.165317970000000, 0.825570220000000, 0.391228790000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.295759660000000, 0.645907780000000, 0.711497800000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.704240340000000, 0.145907780000000, 0.788502200000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.704240340000000, 0.354092220000000, 0.288502200000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.295759660000000, 0.854092220000000, 0.211497800000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.356684940000000, 0.885873260000000, 0.875766820000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.643315060000000, 0.385873260000000, 0.624233180000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.643315060000000, 0.114126740000000, 0.124233180000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.356684940000000, 0.614126740000000, 0.375766820000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.442695530000000, 0.610811700000000, 0.866384370000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.557304470000000, 0.110811700000000, 0.633615630000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.557304470000000, 0.389188300000000, 0.133615630000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.442695530000000, 0.889188300000000, 0.366384370000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.545841650000000, 0.775849580000000, 0.065013410000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.454158350000000, 0.275849580000000, 0.434986590000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.454158350000000, 0.224150420000000, 0.934986590000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.545841650000000, 0.724150420000000, 0.565013410000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.584810430000000, 0.851589100000000, 0.817651790000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.415189570000000, 0.351589100000000, 0.682348210000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.415189570000000, 0.148410900000000, 0.182348210000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.584810430000000, 0.648410900000000, 0.317651790000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.718334370000000, 0.704101300000000, 0.821990550000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.281665630000000, 0.204101300000000, 0.678009450000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.281665630000000, 0.295898700000000, 0.178009450000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.718334370000000, 0.795898700000000, 0.321990550000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.689633750000000, 0.638792180000000, 0.072079870000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.310366250000000, 0.138792180000000, 0.427920130000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.310366250000000, 0.361207820000000, 0.927920130000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.689633750000000, 0.861207820000000, 0.572079870000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.913356690000000, 0.609672980000000, 0.014570310000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.086643310000000, 0.109672980000000, 0.485429690000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.086643310000000, 0.390327020000000, 0.985429690000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.913356690000000, 0.890327020000000, 0.514570310000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.813890760000000, 0.886960980000000, 0.020817300000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.186109240000000, 0.386960980000000, 0.479182700000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.186109240000000, 0.113039020000000, 0.979182700000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.813890760000000, 0.613039020000000, 0.520817300000000 ] mass: 78.960000 reduced_to: 68 - symbol: Ba # 69 coordinates: [ 0.363344530000000, 0.912090700000000, 0.609416680000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.636655470000000, 0.412090700000000, 0.890583320000000 ] mass: 137.327000 reduced_to: 70 - symbol: Ba # 71 coordinates: [ 0.636655470000000, 0.087909300000000, 0.390583320000000 ] mass: 137.327000 reduced_to: 71 - symbol: Ba # 72 coordinates: [ 0.363344530000000, 0.587909300000000, 0.109416680000000 ] mass: 137.327000 reduced_to: 72 - symbol: Ba # 73 coordinates: [ 0.897223050000000, 0.901829100000000, 0.786786880000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.102776950000000, 0.401829100000000, 0.713213120000000 ] mass: 137.327000 reduced_to: 74 - symbol: Ba # 75 coordinates: [ 0.102776950000000, 0.098170900000000, 0.213213120000000 ] mass: 137.327000 reduced_to: 75 - symbol: Ba # 76 coordinates: [ 0.897223050000000, 0.598170900000000, 0.286786880000000 ] mass: 137.327000 reduced_to: 76supercell: lattice: - [ 12.742785410000000, 0.000000000000000, 0.036042830000000 ] # a - [ 0.000000000000000, 11.579420590000000, 0.000000000000000 ] # b - [ -3.050037570000000, 0.000000000000000, 12.454588330000000 ] # c points: - symbol: B # 1 coordinates: [ 0.030265950000000, 0.779561030000000, 0.594291360000000 ] mass: 10.811000 reduced_to: 1 - symbol: B # 2 coordinates: [ 0.969734050000000, 0.279561030000000, 0.905708640000000 ] mass: 10.811000 reduced_to: 2 - symbol: B # 3 coordinates: [ 0.969734050000000, 0.220438970000000, 0.405708640000000 ] mass: 10.811000 reduced_to: 3 - symbol: B # 4 coordinates: [ 0.030265950000000, 0.720438970000000, 0.094291360000000 ] mass: 10.811000 reduced_to: 4 - symbol: B # 5 coordinates: [ 0.238114300000000, 0.774946480000000, 0.796951250000000 ] mass: 10.811000 reduced_to: 5 - symbol: B # 6 coordinates: [ 0.761885700000000, 0.274946480000000, 0.703048750000000 ] mass: 10.811000 reduced_to: 6 - symbol: B # 7 coordinates: [ 0.761885700000000, 0.225053520000000, 0.203048750000000 ] mass: 10.811000 reduced_to: 7 - symbol: B # 8 coordinates: [ 0.238114300000000, 0.725053520000000, 0.296951250000000 ] mass: 10.811000 reduced_to: 8 - symbol: B # 9 coordinates: [ 0.486714200000000, 0.776952300000000, 0.903503540000000 ] mass: 10.811000 reduced_to: 9 - symbol: B # 10 coordinates: [ 0.513285800000000, 0.276952300000000, 0.596496460000000 ] mass: 10.811000 reduced_to: 10 - symbol: B # 11 coordinates: [ 0.513285800000000, 0.223047700000000, 0.096496460000000 ] mass: 10.811000 reduced_to: 11 - symbol: B # 12 coordinates: [ 0.486714200000000, 0.723047700000000, 0.403503540000000 ] mass: 10.811000 reduced_to: 12 - symbol: B # 13 coordinates: [ 0.782860610000000, 0.718122980000000, 0.982925200000000 ] mass: 10.811000 reduced_to: 13 - symbol: B # 14 coordinates: [ 0.217139390000000, 0.218122980000000, 0.517074800000000 ] mass: 10.811000 reduced_to: 14 - symbol: B # 15 coordinates: [ 0.217139390000000, 0.281877020000000, 0.017074800000000 ] mass: 10.811000 reduced_to: 15 - symbol: B # 16 coordinates: [ 0.782860610000000, 0.781877020000000, 0.482925200000000 ] mass: 10.811000 reduced_to: 16 - symbol: Se # 17 coordinates: [ 0.962064350000000, 0.653468240000000, 0.671991000000000 ] mass: 78.960000 reduced_to: 17 - symbol: Se # 18 coordinates: [ 0.037935650000000, 0.153468240000000, 0.828009000000000 ] mass: 78.960000 reduced_to: 18 - symbol: Se # 19 coordinates: [ 0.037935650000000, 0.346531760000000, 0.328009000000000 ] mass: 78.960000 reduced_to: 19 - symbol: Se # 20 coordinates: [ 0.962064350000000, 0.846531760000000, 0.171991000000000 ] mass: 78.960000 reduced_to: 20 - symbol: Se # 21 coordinates: [ 0.105932440000000, 0.682173210000000, 0.500597840000000 ] mass: 78.960000 reduced_to: 21 - symbol: Se # 22 coordinates: [ 0.894067560000000, 0.182173210000000, 0.999402160000000 ] mass: 78.960000 reduced_to: 22 - symbol: Se # 23 coordinates: [ 0.894067560000000, 0.317826790000000, 0.499402160000000 ] mass: 78.960000 reduced_to: 23 - symbol: Se # 24 coordinates: [ 0.105932440000000, 0.817826790000000, 0.000597840000000 ] mass: 78.960000 reduced_to: 24 - symbol: Se # 25 coordinates: [ 0.132729850000000, 0.885596470000000, 0.699867490000000 ] mass: 78.960000 reduced_to: 25 - symbol: Se # 26 coordinates: [ 0.867270150000000, 0.385596470000000, 0.800132510000000 ] mass: 78.960000 reduced_to: 26 - symbol: Se # 27 coordinates: [ 0.867270150000000, 0.114403530000000, 0.300132510000000 ] mass: 78.960000 reduced_to: 27 - symbol: Se # 28 coordinates: [ 0.132729850000000, 0.614403530000000, 0.199867490000000 ] mass: 78.960000 reduced_to: 28 - symbol: Se # 29 coordinates: [ 0.165317970000000, 0.674429780000000, 0.891228790000000 ] mass: 78.960000 reduced_to: 29 - symbol: Se # 30 coordinates: [ 0.834682030000000, 0.174429780000000, 0.608771210000000 ] mass: 78.960000 reduced_to: 30 - symbol: Se # 31 coordinates: [ 0.834682030000000, 0.325570220000000, 0.108771210000000 ] mass: 78.960000 reduced_to: 31 - symbol: Se # 32 coordinates: [ 0.165317970000000, 0.825570220000000, 0.391228790000000 ] mass: 78.960000 reduced_to: 32 - symbol: Se # 33 coordinates: [ 0.295759660000000, 0.645907780000000, 0.711497800000000 ] mass: 78.960000 reduced_to: 33 - symbol: Se # 34 coordinates: [ 0.704240340000000, 0.145907780000000, 0.788502200000000 ] mass: 78.960000 reduced_to: 34 - symbol: Se # 35 coordinates: [ 0.704240340000000, 0.354092220000000, 0.288502200000000 ] mass: 78.960000 reduced_to: 35 - symbol: Se # 36 coordinates: [ 0.295759660000000, 0.854092220000000, 0.211497800000000 ] mass: 78.960000 reduced_to: 36 - symbol: Se # 37 coordinates: [ 0.356684940000000, 0.885873260000000, 0.875766820000000 ] mass: 78.960000 reduced_to: 37 - symbol: Se # 38 coordinates: [ 0.643315060000000, 0.385873260000000, 0.624233180000000 ] mass: 78.960000 reduced_to: 38 - symbol: Se # 39 coordinates: [ 0.643315060000000, 0.114126740000000, 0.124233180000000 ] mass: 78.960000 reduced_to: 39 - symbol: Se # 40 coordinates: [ 0.356684940000000, 0.614126740000000, 0.375766820000000 ] mass: 78.960000 reduced_to: 40 - symbol: Se # 41 coordinates: [ 0.442695530000000, 0.610811700000000, 0.866384370000000 ] mass: 78.960000 reduced_to: 41 - symbol: Se # 42 coordinates: [ 0.557304470000000, 0.110811700000000, 0.633615630000000 ] mass: 78.960000 reduced_to: 42 - symbol: Se # 43 coordinates: [ 0.557304470000000, 0.389188300000000, 0.133615630000000 ] mass: 78.960000 reduced_to: 43 - symbol: Se # 44 coordinates: [ 0.442695530000000, 0.889188300000000, 0.366384370000000 ] mass: 78.960000 reduced_to: 44 - symbol: Se # 45 coordinates: [ 0.545841650000000, 0.775849580000000, 0.065013410000000 ] mass: 78.960000 reduced_to: 45 - symbol: Se # 46 coordinates: [ 0.454158350000000, 0.275849580000000, 0.434986590000000 ] mass: 78.960000 reduced_to: 46 - symbol: Se # 47 coordinates: [ 0.454158350000000, 0.224150420000000, 0.934986590000000 ] mass: 78.960000 reduced_to: 47 - symbol: Se # 48 coordinates: [ 0.545841650000000, 0.724150420000000, 0.565013410000000 ] mass: 78.960000 reduced_to: 48 - symbol: Se # 49 coordinates: [ 0.584810430000000, 0.851589100000000, 0.817651790000000 ] mass: 78.960000 reduced_to: 49 - symbol: Se # 50 coordinates: [ 0.415189570000000, 0.351589100000000, 0.682348210000000 ] mass: 78.960000 reduced_to: 50 - symbol: Se # 51 coordinates: [ 0.415189570000000, 0.148410900000000, 0.182348210000000 ] mass: 78.960000 reduced_to: 51 - symbol: Se # 52 coordinates: [ 0.584810430000000, 0.648410900000000, 0.317651790000000 ] mass: 78.960000 reduced_to: 52 - symbol: Se # 53 coordinates: [ 0.718334370000000, 0.704101300000000, 0.821990550000000 ] mass: 78.960000 reduced_to: 53 - symbol: Se # 54 coordinates: [ 0.281665630000000, 0.204101300000000, 0.678009450000000 ] mass: 78.960000 reduced_to: 54 - symbol: Se # 55 coordinates: [ 0.281665630000000, 0.295898700000000, 0.178009450000000 ] mass: 78.960000 reduced_to: 55 - symbol: Se # 56 coordinates: [ 0.718334370000000, 0.795898700000000, 0.321990550000000 ] mass: 78.960000 reduced_to: 56 - symbol: Se # 57 coordinates: [ 0.689633750000000, 0.638792180000000, 0.072079870000000 ] mass: 78.960000 reduced_to: 57 - symbol: Se # 58 coordinates: [ 0.310366250000000, 0.138792180000000, 0.427920130000000 ] mass: 78.960000 reduced_to: 58 - symbol: Se # 59 coordinates: [ 0.310366250000000, 0.361207820000000, 0.927920130000000 ] mass: 78.960000 reduced_to: 59 - symbol: Se # 60 coordinates: [ 0.689633750000000, 0.861207820000000, 0.572079870000000 ] mass: 78.960000 reduced_to: 60 - symbol: Se # 61 coordinates: [ 0.913356690000000, 0.609672980000000, 0.014570310000000 ] mass: 78.960000 reduced_to: 61 - symbol: Se # 62 coordinates: [ 0.086643310000000, 0.109672980000000, 0.485429690000000 ] mass: 78.960000 reduced_to: 62 - symbol: Se # 63 coordinates: [ 0.086643310000000, 0.390327020000000, 0.985429690000000 ] mass: 78.960000 reduced_to: 63 - symbol: Se # 64 coordinates: [ 0.913356690000000, 0.890327020000000, 0.514570310000000 ] mass: 78.960000 reduced_to: 64 - symbol: Se # 65 coordinates: [ 0.813890760000000, 0.886960980000000, 0.020817300000000 ] mass: 78.960000 reduced_to: 65 - symbol: Se # 66 coordinates: [ 0.186109240000000, 0.386960980000000, 0.479182700000000 ] mass: 78.960000 reduced_to: 66 - symbol: Se # 67 coordinates: [ 0.186109240000000, 0.113039020000000, 0.979182700000000 ] mass: 78.960000 reduced_to: 67 - symbol: Se # 68 coordinates: [ 0.813890760000000, 0.613039020000000, 0.520817300000000 ] mass: 78.960000 reduced_to: 68 - symbol: Ba # 69 coordinates: [ 0.363344530000000, 0.912090700000000, 0.609416680000000 ] mass: 137.327000 reduced_to: 69 - symbol: Ba # 70 coordinates: [ 0.636655470000000, 0.412090700000000, 0.890583320000000 ] mass: 137.327000 reduced_to: 70 - symbol: Ba # 71 coordinates: [ 0.636655470000000, 0.087909300000000, 0.390583320000000 ] mass: 137.327000 reduced_to: 71 - symbol: Ba # 72 coordinates: [ 0.363344530000000, 0.587909300000000, 0.109416680000000 ] mass: 137.327000 reduced_to: 72 - symbol: Ba # 73 coordinates: [ 0.897223050000000, 0.901829100000000, 0.786786880000000 ] mass: 137.327000 reduced_to: 73 - symbol: Ba # 74 coordinates: [ 0.102776950000000, 0.401829100000000, 0.713213120000000 ] mass: 137.327000 reduced_to: 74 - symbol: Ba # 75 coordinates: [ 0.102776950000000, 0.098170900000000, 0.213213120000000 ] mass: 137.327000 reduced_to: 75 - symbol: Ba # 76 coordinates: [ 0.897223050000000, 0.598170900000000, 0.286786880000000 ] mass: 137.327000 reduced_to: 76displacements:- atom: 1 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ -0.1299470900000000, 0.0042179300000000, -0.0060410100000000 ] - [ -0.0008816300000000, 0.0003990200000000, -0.0001235200000000 ] - [ -0.0008682400000000, -0.0003776800000000, -0.0000668600000000 ] - [ -0.0005968600000000, -0.0000167300000000, -0.0003218800000000 ] - [ 0.0051119000000000, -0.0005155500000000, 0.0044094900000000 ] - [ 0.0005620200000000, 0.0001037900000000, -0.0007201500000000 ] - [ 0.0008162400000000, -0.0001052100000000, -0.0005365900000000 ] - [ 0.0008915400000000, -0.0005791900000000, 0.0013580900000000 ] - [ 0.0000643500000000, -0.0000638900000000, 0.0005649300000000 ] - [ 0.0000459000000000, -0.0004814100000000, -0.0000152000000000 ] - [ 0.0000492000000000, 0.0005007500000000, -0.0000801300000000 ] - [ 0.0003580300000000, 0.0001742000000000, 0.0000157400000000 ] - [ -0.0000601500000000, 0.0003298600000000, 0.0003948600000000 ] - [ -0.0000014700000000, 0.0002320700000000, -0.0002010800000000 ] - [ 0.0001532700000000, -0.0001137500000000, -0.0002850100000000 ] - [ 0.0077485800000000, -0.0003337000000000, 0.0034924400000000 ] - [ 0.0252433300000000, 0.0159734800000000, -0.0157864000000000 ] - [ 0.0006348000000000, -0.0000961000000000, -0.0003633700000000 ] - [ 0.0005665300000000, 0.0001640000000000, -0.0002370400000000 ] - [ -0.0008305000000000, 0.0000488500000000, -0.0003499700000000 ] - [ 0.0293294900000000, -0.0227916900000000, -0.0178556200000000 ] - [ 0.0003334300000000, -0.0008588800000000, -0.0002924400000000 ] - [ 0.0002617400000000, 0.0006558000000000, -0.0005894200000000 ] - [ 0.0000571800000000, 0.0006625000000000, 0.0009672000000000 ] - [ 0.0229111000000000, 0.0179707900000000, 0.0166920900000000 ] - [ -0.0001084700000000, -0.0001122700000000, -0.0001294700000000 ] - [ -0.0004579900000000, 0.0000583800000000, -0.0007097200000000 ] - [ 0.0000453100000000, -0.0000451000000000, 0.0006631900000000 ] - [ -0.0002081000000000, 0.0002133700000000, -0.0017607600000000 ] - [ -0.0004263600000000, -0.0005549700000000, 0.0006947100000000 ] - [ -0.0004635200000000, 0.0007441300000000, 0.0002002000000000 ] - [ 0.0036380200000000, 0.0024839600000000, -0.0037233500000000 ] - [ 0.0015685100000000, 0.0002454400000000, 0.0018991200000000 ] - [ -0.0002074000000000, 0.0000326000000000, 0.0000548200000000 ] - [ 0.0002162500000000, 0.0000509300000000, 0.0000600400000000 ] - [ -0.0003291300000000, 0.0002075200000000, 0.0003879400000000 ] - [ 0.0011862700000000, -0.0003907900000000, 0.0006318900000000 ] - [ -0.0001044900000000, 0.0005210600000000, -0.0000259000000000 ] - [ 0.0000290700000000, -0.0003595200000000, -0.0000801300000000 ] - [ -0.0008827500000000, -0.0004080400000000, -0.0004275600000000 ] - [ -0.0001754200000000, 0.0013678900000000, -0.0000781000000000 ] - [ -0.0004437500000000, 0.0007021800000000, -0.0004248000000000 ] - [ -0.0005267600000000, -0.0006208900000000, -0.0005019600000000 ] - [ 0.0001589500000000, -0.0005651400000000, 0.0004281100000000 ] - [ 0.0000128700000000, -0.0006492400000000, 0.0000497700000000 ] - [ -0.0000392300000000, -0.0003222300000000, -0.0002726600000000 ] - [ -0.0000542900000000, 0.0003186300000000, -0.0003156400000000 ] - [ -0.0004593500000000, 0.0002274200000000, 0.0002133100000000 ] - [ -0.0001454700000000, 0.0004695000000000, 0.0001458900000000 ] - [ 0.0001838300000000, 0.0003663500000000, -0.0001210600000000 ] - [ 0.0001520900000000, -0.0003355000000000, -0.0002163800000000 ] - [ -0.0005068600000000, -0.0006904800000000, -0.0002521900000000 ] - [ 0.0002310800000000, -0.0002698900000000, 0.0001284600000000 ] - [ -0.0001538300000000, -0.0002507400000000, -0.0003248200000000 ] - [ -0.0003630900000000, 0.0000457100000000, -0.0002078200000000 ] - [ 0.0008849200000000, 0.0008112100000000, 0.0006447000000000 ] - [ 0.0001036700000000, -0.0001585700000000, 0.0004085800000000 ] - [ -0.0002094300000000, 0.0002939900000000, -0.0002951400000000 ] - [ 0.0000240000000000, -0.0001024500000000, -0.0002564300000000 ] - [ 0.0009416300000000, 0.0006492700000000, 0.0002393700000000 ] - [ -0.0000213800000000, -0.0002218500000000, 0.0001615300000000 ] - [ 0.0002811400000000, -0.0006053900000000, 0.0000625300000000 ] - [ 0.0002469800000000, 0.0000526900000000, -0.0001259800000000 ] - [ 0.0289441100000000, -0.0202442200000000, 0.0169674900000000 ] - [ 0.0001328700000000, -0.0003326300000000, 0.0011098200000000 ] - [ 0.0002959500000000, -0.0003499300000000, -0.0007607700000000 ] - [ 0.0000153900000000, 0.0001884700000000, -0.0003771900000000 ] - [ 0.0056873700000000, 0.0025735000000000, 0.0047864200000000 ] - [ 0.0016756000000000, 0.0010242200000000, 0.0004476000000000 ] - [ 0.0006995900000000, -0.0002911300000000, -0.0000728500000000 ] - [ 0.0016381300000000, -0.0009722500000000, 0.0004939200000000 ] - [ 0.0000410700000000, -0.0002566100000000, 0.0006073900000000 ] - [ -0.0003407500000000, -0.0011804200000000, -0.0028755900000000 ] - [ -0.0016305300000000, 0.0011268500000000, -0.0004053800000000 ] - [ 0.0000980100000000, 0.0000549600000000, -0.0004639400000000 ] - [ -0.0028270000000000, 0.0003607600000000, -0.0003103100000000 ]- atom: 1 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ 0.1303568700000000, -0.0037062400000000, 0.0066211700000000 ] - [ 0.0006574900000000, -0.0000394300000000, 0.0003510400000000 ] - [ 0.0006491300000000, 0.0000208800000000, 0.0002931100000000 ] - [ 0.0008162000000000, -0.0003458400000000, 0.0000954000000000 ] - [ -0.0055761400000000, 0.0007704000000000, -0.0027350000000000 ] - [ -0.0000515900000000, 0.0001389600000000, -0.0008935800000000 ] - [ -0.0003064100000000, -0.0001367900000000, -0.0010827700000000 ] - [ -0.0013900200000000, 0.0003599200000000, 0.0002480900000000 ] - [ 0.0000968300000000, -0.0008814000000000, -0.0004815000000000 ] - [ -0.0002008900000000, -0.0004694400000000, -0.0000589800000000 ] - [ -0.0002043000000000, 0.0004501800000000, 0.0000080900000000 ] - [ -0.0002050700000000, 0.0007762900000000, 0.0000561200000000 ] - [ -0.0000389500000000, 0.0003413000000000, 0.0003683200000000 ] - [ 0.0001013700000000, 0.0004409300000000, -0.0005635600000000 ] - [ -0.0000539300000000, -0.0005583000000000, -0.0004760200000000 ] - [ -0.0079471200000000, -0.0003055800000000, -0.0028082300000000 ] - [ -0.0267741600000000, -0.0171361300000000, 0.0163701400000000 ] - [ 0.0005621800000000, -0.0003438200000000, 0.0002230900000000 ] - [ 0.0006262400000000, 0.0002740800000000, 0.0001020500000000 ] - [ -0.0003622600000000, 0.0003894200000000, 0.0004893200000000 ] - [ -0.0291624400000000, 0.0206125500000000, 0.0181929700000000 ] - [ 0.0002332600000000, -0.0004682200000000, -0.0009649600000000 ] - [ 0.0003055500000000, 0.0006710500000000, -0.0006682100000000 ] - [ -0.0006238800000000, 0.0006683800000000, 0.0002900500000000 ] - [ -0.0224922400000000, -0.0170909700000000, -0.0153996000000000 ] - [ -0.0001483900000000, 0.0005120800000000, -0.0006402600000000 ] - [ 0.0002019100000000, -0.0004572000000000, -0.0000600500000000 ] - [ 0.0002120400000000, -0.0003512300000000, 0.0001099000000000 ] - [ 0.0010274800000000, -0.0010576500000000, 0.0006411000000000 ] - [ -0.0003958000000000, -0.0002964600000000, 0.0004153700000000 ] - [ -0.0003576600000000, 0.0001068300000000, 0.0009106000000000 ] - [ -0.0027618900000000, -0.0017065200000000, 0.0025649900000000 ] - [ -0.0014703300000000, -0.0001718000000000, -0.0020633600000000 ] - [ 0.0001164400000000, 0.0000481300000000, 0.0001231700000000 ] - [ -0.0003066700000000, -0.0001309100000000, 0.0001172700000000 ] - [ 0.0004398700000000, -0.0002856300000000, -0.0005815800000000 ] - [ -0.0013800200000000, 0.0012188800000000, -0.0006493500000000 ] - [ 0.0003144600000000, 0.0003116500000000, 0.0000474700000000 ] - [ 0.0001795500000000, -0.0004737900000000, 0.0001007500000000 ] - [ 0.0006781900000000, -0.0004181500000000, 0.0004072000000000 ] - [ 0.0008700600000000, -0.0000338300000000, 0.0009287000000000 ] - [ -0.0002510400000000, 0.0006312300000000, -0.0004283100000000 ] - [ -0.0001669700000000, -0.0007142100000000, -0.0003512600000000 ] - [ 0.0005303100000000, -0.0007700500000000, 0.0004198600000000 ] - [ 0.0001243900000000, -0.0000047000000000, 0.0005961000000000 ] - [ -0.0001022900000000, -0.0003317800000000, -0.0003772900000000 ] - [ -0.0000850100000000, 0.0003360500000000, -0.0003352800000000 ] - [ 0.0005899100000000, 0.0004114500000000, 0.0004448300000000 ] - [ -0.0001773300000000, 0.0002836200000000, 0.0002762400000000 ] - [ 0.0001367700000000, 0.0003878800000000, -0.0002997200000000 ] - [ 0.0001673700000000, -0.0004166200000000, -0.0002050600000000 ] - [ 0.0001865600000000, -0.0000724900000000, 0.0006714700000000 ] - [ 0.0003860700000000, 0.0000205300000000, 0.0001256200000000 ] - [ -0.0004614100000000, 0.0000006100000000, 0.0000700900000000 ] - [ -0.0002494300000000, 0.0002024700000000, -0.0000495400000000 ] - [ -0.0002688800000000, -0.0005582600000000, -0.0003720700000000 ] - [ -0.0000796600000000, 0.0002236200000000, 0.0001624400000000 ] - [ 0.0001926400000000, -0.0002274300000000, -0.0002736800000000 ] - [ -0.0000439100000000, 0.0000322400000000, -0.0003136300000000 ] - [ -0.0009003600000000, -0.0007048000000000, 0.0003127000000000 ] - [ -0.0002122000000000, -0.0003011600000000, 0.0001039600000000 ] - [ -0.0000515300000000, 0.0000792000000000, -0.0003277600000000 ] - [ -0.0000130500000000, 0.0004714500000000, -0.0001405500000000 ] - [ -0.0299322200000000, 0.0218018800000000, -0.0174690200000000 ] - [ 0.0000682900000000, -0.0002223100000000, 0.0002129700000000 ] - [ -0.0004967900000000, -0.0002039700000000, -0.0005596400000000 ] - [ -0.0002160600000000, 0.0003668900000000, -0.0009463200000000 ] - [ -0.0055671200000000, -0.0021036800000000, -0.0034930100000000 ] - [ -0.0023011900000000, -0.0008837900000000, -0.0004648000000000 ] - [ -0.0000656200000000, 0.0004295600000000, 0.0000871200000000 ] - [ -0.0009923400000000, 0.0008224500000000, -0.0004733400000000 ] - [ -0.0006750500000000, 0.0001201800000000, -0.0006182300000000 ] - [ -0.0003701400000000, 0.0016265200000000, 0.0036789300000000 ] - [ 0.0023307700000000, -0.0006948500000000, -0.0003781300000000 ] - [ 0.0006005700000000, -0.0004889500000000, -0.0003181100000000 ] - [ 0.0021309800000000, -0.0007953900000000, 0.0010839800000000 ]- atom: 1 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0044299000000000, -0.1489633000000000, -0.0043597000000000 ] - [ -0.0003342500000000, 0.0000921500000000, -0.0000938000000000 ] - [ -0.0003108800000000, -0.0000986700000000, 0.0001852100000000 ] - [ -0.0000559100000000, -0.0004990800000000, 0.0001292700000000 ] - [ 0.0006140000000000, -0.0075422800000000, 0.0000171000000000 ] - [ 0.0003590400000000, 0.0001381400000000, -0.0004694200000000 ] - [ 0.0001901600000000, -0.0001716300000000, -0.0009314600000000 ] - [ -0.0007077100000000, 0.0038476700000000, 0.0005808700000000 ] - [ -0.0002388500000000, -0.0011382400000000, -0.0006021100000000 ] - [ -0.0000454700000000, -0.0004076600000000, -0.0001481500000000 ] - [ -0.0001674000000000, 0.0004379500000000, 0.0000371100000000 ] - [ -0.0000881700000000, 0.0009599500000000, -0.0002969000000000 ] - [ 0.0000606100000000, 0.0004601300000000, 0.0002409900000000 ] - [ 0.0003378900000000, 0.0003083600000000, -0.0003055500000000 ] - [ 0.0000895100000000, -0.0002716700000000, -0.0003990700000000 ] - [ -0.0000716700000000, -0.0092306500000000, 0.0017698200000000 ] - [ 0.0183053500000000, 0.0318126700000000, -0.0189218000000000 ] - [ 0.0005266600000000, -0.0001634100000000, 0.0000944300000000 ] - [ 0.0006416800000000, 0.0000234600000000, 0.0000413300000000 ] - [ -0.0000123300000000, 0.0004725900000000, 0.0006136100000000 ] - [ -0.0260252000000000, 0.0368759800000000, 0.0247510800000000 ] - [ 0.0002843100000000, -0.0007783000000000, -0.0005454700000000 ] - [ 0.0003372200000000, 0.0005816000000000, -0.0007053900000000 ] - [ -0.0002830300000000, 0.0010859100000000, 0.0010496200000000 ] - [ 0.0203824500000000, 0.0453178000000000, 0.0265724300000000 ] - [ -0.0001103500000000, 0.0002169000000000, -0.0004509400000000 ] - [ -0.0001584900000000, -0.0001916800000000, -0.0004974400000000 ] - [ 0.0001950300000000, -0.0002686200000000, 0.0002096500000000 ] - [ -0.0003862800000000, 0.0003972500000000, -0.0023110900000000 ] - [ -0.0006515300000000, -0.0003380700000000, 0.0005447500000000 ] - [ -0.0003726100000000, 0.0003495600000000, 0.0006074800000000 ] - [ 0.0033801600000000, -0.0066948700000000, -0.0024473400000000 ] - [ -0.0012966000000000, 0.0002795400000000, -0.0027934400000000 ] - [ -0.0000009500000000, -0.0000240600000000, 0.0000896300000000 ] - [ -0.0001097800000000, -0.0001301100000000, 0.0001755500000000 ] - [ 0.0025524200000000, -0.0004881500000000, -0.0023622000000000 ] - [ -0.0018776600000000, 0.0019913300000000, -0.0007979600000000 ] - [ 0.0001146500000000, 0.0003790800000000, -0.0000129300000000 ] - [ 0.0001243300000000, -0.0004336300000000, 0.0000440000000000 ] - [ 0.0006471300000000, -0.0006290400000000, 0.0004898200000000 ] - [ 0.0007047200000000, 0.0003457900000000, 0.0011447300000000 ] - [ -0.0004301900000000, 0.0005149700000000, -0.0004784300000000 ] - [ -0.0002667200000000, -0.0006204800000000, -0.0003798900000000 ] - [ -0.0000855900000000, -0.0006284500000000, 0.0001658400000000 ] - [ 0.0001048000000000, -0.0001802200000000, 0.0010368800000000 ] - [ -0.0001475200000000, -0.0003464900000000, -0.0003083900000000 ] - [ -0.0000494400000000, 0.0003572200000000, -0.0003173400000000 ] - [ 0.0014821600000000, 0.0000872500000000, -0.0001754600000000 ] - [ -0.0001128900000000, 0.0003494200000000, 0.0000714700000000 ] - [ 0.0001287500000000, 0.0002873900000000, -0.0002166300000000 ] - [ 0.0001927900000000, -0.0003983000000000, -0.0002203000000000 ] - [ 0.0002467200000000, 0.0004527900000000, 0.0015843800000000 ] - [ 0.0003503700000000, 0.0003010400000000, -0.0000500500000000 ] - [ -0.0001440700000000, -0.0001202000000000, -0.0001267800000000 ] - [ -0.0002851200000000, 0.0001308700000000, -0.0001306600000000 ] - [ 0.0000560700000000, 0.0012378800000000, -0.0023430500000000 ] - [ -0.0002792000000000, 0.0004548400000000, -0.0001322800000000 ] - [ 0.0001383300000000, -0.0001622700000000, -0.0002441600000000 ] - [ 0.0000055600000000, -0.0000978400000000, -0.0002510100000000 ] - [ -0.0012506300000000, 0.0015826600000000, 0.0015217000000000 ] - [ -0.0002655900000000, -0.0003140100000000, 0.0003067800000000 ] - [ 0.0000003500000000, -0.0001239800000000, -0.0002250000000000 ] - [ 0.0001839600000000, 0.0002295900000000, -0.0000632200000000 ] - [ -0.0237161500000000, 0.0435935200000000, -0.0223466900000000 ] - [ 0.0000039600000000, -0.0003310600000000, 0.0001629400000000 ] - [ -0.0002981800000000, -0.0001263400000000, -0.0007198400000000 ] - [ -0.0001114100000000, 0.0002070600000000, -0.0005900700000000 ] - [ 0.0050525300000000, 0.0047349900000000, 0.0041016600000000 ] - [ 0.0002820100000000, 0.0000300900000000, -0.0010492800000000 ] - [ 0.0003610000000000, 0.0001944600000000, 0.0000240800000000 ] - [ -0.0004051900000000, 0.0004948500000000, -0.0003232100000000 ] - [ -0.0004864300000000, 0.0003572000000000, -0.0001143100000000 ] - [ -0.0020517400000000, -0.0011978700000000, 0.0020160500000000 ] - [ -0.0003121100000000, 0.0021943400000000, -0.0011589800000000 ] - [ 0.0005240700000000, -0.0007400300000000, -0.0002742900000000 ] - [ 0.0006126300000000, -0.0003155700000000, 0.0013112000000000 ]- atom: 1 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0035015800000000, 0.1496045200000000, 0.0036999100000000 ] - [ 0.0001029500000000, 0.0002685000000000, 0.0003160600000000 ] - [ 0.0000879800000000, -0.0002588100000000, 0.0000405200000000 ] - [ 0.0002746400000000, 0.0001373400000000, -0.0003553500000000 ] - [ -0.0011116400000000, 0.0077185000000000, 0.0015988000000000 ] - [ 0.0001559900000000, 0.0001066800000000, -0.0011386100000000 ] - [ 0.0003251700000000, -0.0000700100000000, -0.0006865200000000 ] - [ 0.0001982200000000, -0.0041104100000000, 0.0010319400000000 ] - [ 0.0003957800000000, 0.0001868000000000, 0.0006754900000000 ] - [ -0.0001095100000000, -0.0005411300000000, 0.0000739700000000 ] - [ 0.0000127300000000, 0.0005122100000000, -0.0001108000000000 ] - [ 0.0002433400000000, -0.0000100600000000, 0.0003652900000000 ] - [ -0.0001583900000000, 0.0002118200000000, 0.0005227100000000 ] - [ -0.0002411400000000, 0.0003632100000000, -0.0004551400000000 ] - [ 0.0000075800000000, -0.0004014100000000, -0.0003615100000000 ] - [ -0.0000080100000000, 0.0084910600000000, -0.0009897700000000 ] - [ -0.0206665400000000, -0.0335530300000000, 0.0200973800000000 ] - [ 0.0006694000000000, -0.0002790800000000, -0.0002342300000000 ] - [ 0.0005511400000000, 0.0004128500000000, -0.0001762800000000 ] - [ -0.0011806900000000, -0.0000345800000000, -0.0004793600000000 ] - [ 0.0262502100000000, -0.0387582600000000, -0.0242152300000000 ] - [ 0.0002836900000000, -0.0005511900000000, -0.0007078500000000 ] - [ 0.0002308900000000, 0.0007420100000000, -0.0005543900000000 ] - [ -0.0002844500000000, 0.0002465600000000, 0.0002111700000000 ] - [ -0.0194234000000000, -0.0441644600000000, -0.0248101600000000 ] - [ -0.0001474900000000, 0.0001710600000000, -0.0003156100000000 ] - [ -0.0001016000000000, -0.0002048500000000, -0.0002768900000000 ] - [ 0.0000656500000000, -0.0001275000000000, 0.0005610000000000 ] - [ 0.0012069500000000, -0.0012265200000000, 0.0011802700000000 ] - [ -0.0001714600000000, -0.0005130900000000, 0.0005664900000000 ] - [ -0.0004494100000000, 0.0005023100000000, 0.0005002600000000 ] - [ -0.0025645200000000, 0.0075919800000000, 0.0013279700000000 ] - [ 0.0013918500000000, -0.0002055400000000, 0.0026078400000000 ] - [ -0.0000907000000000, 0.0001027400000000, 0.0000881000000000 ] - [ 0.0000202000000000, 0.0000492900000000, 0.0000044900000000 ] - [ -0.0024731100000000, 0.0004133700000000, 0.0021985000000000 ] - [ 0.0016571700000000, -0.0011450700000000, 0.0007650300000000 ] - [ 0.0000932400000000, 0.0004525000000000, 0.0000341100000000 ] - [ 0.0000828800000000, -0.0003983300000000, -0.0000234800000000 ] - [ -0.0008523500000000, -0.0002001800000000, -0.0005075900000000 ] - [ -0.0000106200000000, 0.0009889400000000, -0.0002948400000000 ] - [ -0.0002665200000000, 0.0008165100000000, -0.0003753400000000 ] - [ -0.0004287700000000, -0.0007135600000000, -0.0004734700000000 ] - [ 0.0007818500000000, -0.0007059800000000, 0.0006870900000000 ] - [ 0.0000302600000000, -0.0004693000000000, -0.0003897200000000 ] - [ 0.0000076200000000, -0.0003084900000000, -0.0003407800000000 ] - [ -0.0000892500000000, 0.0002978800000000, -0.0003324700000000 ] - [ -0.0013398200000000, 0.0005521100000000, 0.0008255100000000 ] - [ -0.0002089000000000, 0.0004049700000000, 0.0003508300000000 ] - [ 0.0001922400000000, 0.0004655500000000, -0.0002047000000000 ] - [ 0.0001278700000000, -0.0003530200000000, -0.0001997600000000 ] - [ -0.0005697800000000, -0.0012111400000000, -0.0011547900000000 ] - [ 0.0002680900000000, -0.0005510000000000, 0.0003046900000000 ] - [ -0.0004694200000000, -0.0001341300000000, -0.0001287500000000 ] - [ -0.0003278200000000, 0.0001172200000000, -0.0001269900000000 ] - [ 0.0005711200000000, -0.0009582900000000, 0.0025942200000000 ] - [ 0.0003018600000000, -0.0003894900000000, 0.0007002900000000 ] - [ -0.0001557600000000, 0.0002306300000000, -0.0003260300000000 ] - [ -0.0000252800000000, 0.0000271700000000, -0.0003178000000000 ] - [ 0.0012909400000000, -0.0016161300000000, -0.0009570000000000 ] - [ 0.0000310100000000, -0.0002090700000000, -0.0000406500000000 ] - [ 0.0002316700000000, -0.0003968400000000, -0.0000400100000000 ] - [ 0.0000523600000000, 0.0002950400000000, -0.0002001100000000 ] - [ 0.0224190300000000, -0.0421630700000000, 0.0217559300000000 ] - [ 0.0001981400000000, -0.0002239900000000, 0.0011622200000000 ] - [ 0.0000964700000000, -0.0004247800000000, -0.0006037500000000 ] - [ -0.0000893300000000, 0.0003494700000000, -0.0007343000000000 ] - [ -0.0048818700000000, -0.0042189200000000, -0.0027864100000000 ] - [ -0.0009129200000000, 0.0001179300000000, 0.0010364100000000 ] - [ 0.0002767200000000, -0.0000599100000000, -0.0000110900000000 ] - [ 0.0010597700000000, -0.0006407500000000, 0.0003448000000000 ] - [ -0.0001465000000000, -0.0005018200000000, 0.0000993300000000 ] - [ 0.0013600700000000, 0.0016186300000000, -0.0012365100000000 ] - [ 0.0009858500000000, -0.0017523300000000, 0.0003759400000000 ] - [ 0.0001703700000000, 0.0003123200000000, -0.0005081800000000 ] - [ -0.0013023600000000, -0.0001241900000000, -0.0005223100000000 ]- atom: 1 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0246339000000000, -0.0039012200000000, -0.1224385100000000 ] - [ -0.0001588500000000, 0.0003265200000000, 0.0000966800000000 ] - [ -0.0001042400000000, -0.0000609000000000, 0.0003918600000000 ] - [ 0.0000752300000000, -0.0004566500000000, 0.0002615400000000 ] - [ 0.0019632300000000, 0.0000703300000000, 0.0056901000000000 ] - [ 0.0006492500000000, 0.0000362700000000, -0.0010871600000000 ] - [ 0.0000569600000000, -0.0002103400000000, -0.0008939500000000 ] - [ -0.0000555300000000, -0.0001578900000000, 0.0012468200000000 ] - [ 0.0001875500000000, -0.0005001400000000, -0.0002106000000000 ] - [ -0.0000567900000000, -0.0005541300000000, -0.0002142100000000 ] - [ -0.0001514300000000, 0.0004437400000000, 0.0000831600000000 ] - [ -0.0006559400000000, 0.0004461900000000, 0.0006982400000000 ] - [ -0.0000835500000000, 0.0004555800000000, 0.0003221800000000 ] - [ -0.0000125100000000, 0.0005005700000000, -0.0010182700000000 ] - [ 0.0001130400000000, -0.0003197900000000, -0.0003221900000000 ] - [ 0.0017326200000000, 0.0037469800000000, 0.0029059500000000 ] - [ -0.0251941100000000, -0.0268575700000000, 0.0342700100000000 ] - [ 0.0004842300000000, -0.0001961200000000, -0.0002159400000000 ] - [ 0.0008485300000000, 0.0000341300000000, 0.0002458500000000 ] - [ -0.0000819500000000, 0.0003927200000000, 0.0004787200000000 ] - [ -0.0249270800000000, 0.0246147100000000, 0.0302481000000000 ] - [ 0.0002606200000000, -0.0006419200000000, -0.0007345100000000 ] - [ 0.0003019000000000, 0.0008479900000000, -0.0004656000000000 ] - [ -0.0006413000000000, 0.0009361400000000, 0.0006501600000000 ] - [ 0.0113783700000000, 0.0167479300000000, 0.0320553800000000 ] - [ -0.0000954500000000, 0.0003951000000000, -0.0002779300000000 ] - [ 0.0001214400000000, -0.0005934400000000, -0.0001825900000000 ] - [ 0.0000953800000000, -0.0001117900000000, -0.0000094100000000 ] - [ 0.0002456300000000, 0.0003933300000000, -0.0019821000000000 ] - [ -0.0008238100000000, 0.0000772600000000, 0.0006256700000000 ] - [ -0.0003590100000000, 0.0003324500000000, 0.0006540500000000 ] - [ -0.0032783100000000, -0.0012470500000000, 0.0035417200000000 ] - [ -0.0017629600000000, 0.0002137500000000, -0.0042204800000000 ] - [ -0.0000765900000000, -0.0000536400000000, 0.0002577800000000 ] - [ -0.0000810300000000, -0.0000802700000000, 0.0000703700000000 ] - [ 0.0003475700000000, -0.0001252400000000, -0.0001583600000000 ] - [ -0.0002518700000000, 0.0006762000000000, -0.0000232900000000 ] - [ -0.0000779300000000, 0.0004926400000000, 0.0000405300000000 ] - [ 0.0001114900000000, -0.0004107500000000, -0.0000270000000000 ] - [ 0.0003789100000000, -0.0004416100000000, -0.0004686500000000 ] - [ 0.0009058900000000, 0.0001473800000000, 0.0018308200000000 ] - [ -0.0003246600000000, 0.0006703000000000, -0.0004313200000000 ] - [ -0.0003013600000000, -0.0006341200000000, -0.0004280200000000 ] - [ 0.0002991900000000, -0.0008823100000000, 0.0003116800000000 ] - [ 0.0004397700000000, -0.0000914700000000, 0.0011171800000000 ] - [ -0.0001188200000000, -0.0002419000000000, -0.0002865000000000 ] - [ -0.0000448100000000, 0.0003546600000000, -0.0003503500000000 ] - [ -0.0018453600000000, -0.0000418300000000, 0.0008534400000000 ] - [ -0.0000832300000000, 0.0003357100000000, 0.0001339300000000 ] - [ 0.0002263300000000, 0.0002696200000000, -0.0000308400000000 ] - [ 0.0001311800000000, -0.0003676300000000, -0.0002908300000000 ] - [ 0.0006649400000000, -0.0001680900000000, 0.0011781400000000 ] - [ 0.0001650100000000, 0.0000974200000000, 0.0000840100000000 ] - [ -0.0005633300000000, 0.0002295100000000, -0.0002291800000000 ] - [ -0.0002689500000000, 0.0001358800000000, -0.0001498500000000 ] - [ 0.0006379500000000, 0.0002830100000000, -0.0002669400000000 ] - [ -0.0002925000000000, 0.0003561800000000, -0.0000283500000000 ] - [ 0.0001795700000000, -0.0002438300000000, -0.0001020100000000 ] - [ -0.0001070200000000, -0.0000810600000000, -0.0003839300000000 ] - [ 0.0024084500000000, -0.0002291300000000, -0.0007151100000000 ] - [ -0.0002427100000000, -0.0002150400000000, 0.0000876300000000 ] - [ 0.0003142000000000, -0.0003728100000000, -0.0000191900000000 ] - [ 0.0000929800000000, 0.0002648900000000, -0.0002177300000000 ] - [ 0.0094511500000000, -0.0154823400000000, 0.0185002200000000 ] - [ -0.0000236800000000, -0.0002824200000000, 0.0002373500000000 ] - [ -0.0002485200000000, -0.0000935900000000, -0.0004826800000000 ] - [ 0.0000096100000000, 0.0002122500000000, -0.0005561400000000 ] - [ 0.0020261600000000, 0.0012046600000000, -0.0015542000000000 ] - [ 0.0013600500000000, -0.0012956400000000, -0.0018002200000000 ] - [ 0.0001691800000000, 0.0002733100000000, 0.0000395100000000 ] - [ 0.0006910400000000, -0.0004695900000000, 0.0005732500000000 ] - [ -0.0003011300000000, -0.0000502000000000, 0.0002213400000000 ] - [ -0.0033897600000000, 0.0017192600000000, 0.0020238900000000 ] - [ 0.0014815300000000, -0.0005123100000000, -0.0006239800000000 ] - [ 0.0003693600000000, -0.0005659700000000, -0.0001164600000000 ] - [ 0.0010767000000000, 0.0005071900000000, 0.0019872900000000 ]- atom: 1 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ -0.0256902900000000, 0.0058332000000000, 0.1222983600000000 ] - [ -0.0000640500000000, 0.0000323400000000, 0.0001300000000000 ] - [ -0.0001139000000000, -0.0002962100000000, -0.0001652000000000 ] - [ 0.0001465400000000, 0.0000928000000000, -0.0004870000000000 ] - [ -0.0024503400000000, 0.0002151200000000, -0.0040141600000000 ] - [ -0.0001403400000000, 0.0002067900000000, -0.0005241100000000 ] - [ 0.0004534600000000, -0.0000317700000000, -0.0007256600000000 ] - [ -0.0004445200000000, -0.0000574100000000, 0.0003538700000000 ] - [ -0.0000275600000000, -0.0004458600000000, 0.0002898200000000 ] - [ -0.0000986000000000, -0.0003955700000000, 0.0001399200000000 ] - [ -0.0000038900000000, 0.0005066600000000, -0.0001553000000000 ] - [ 0.0008083800000000, 0.0005044900000000, -0.0006288200000000 ] - [ -0.0000144300000000, 0.0002148200000000, 0.0004423100000000 ] - [ 0.0001113600000000, 0.0001734700000000, 0.0002534900000000 ] - [ -0.0000159100000000, -0.0003539600000000, -0.0004387400000000 ] - [ -0.0018329100000000, -0.0043995600000000, -0.0021677800000000 ] - [ 0.0234326300000000, 0.0254231100000000, -0.0336844700000000 ] - [ 0.0007132000000000, -0.0002449900000000, 0.0000775600000000 ] - [ 0.0003438200000000, 0.0004046600000000, -0.0003803600000000 ] - [ -0.0011080000000000, 0.0000464800000000, -0.0003388300000000 ] - [ 0.0256729000000000, -0.0272078500000000, -0.0300289100000000 ] - [ 0.0003057700000000, -0.0006847900000000, -0.0005229500000000 ] - [ 0.0002655400000000, 0.0004772100000000, -0.0007934400000000 ] - [ 0.0000747900000000, 0.0003950400000000, 0.0006040400000000 ] - [ -0.0105895100000000, -0.0157761100000000, -0.0308121100000000 ] - [ -0.0001635400000000, 0.0000001400000000, -0.0004939700000000 ] - [ -0.0003796300000000, 0.0001938200000000, -0.0005873900000000 ] - [ 0.0001655900000000, -0.0002830700000000, 0.0007806100000000 ] - [ 0.0005766400000000, -0.0012407900000000, 0.0008699000000000 ] - [ 0.0000031000000000, -0.0009310800000000, 0.0004841200000000 ] - [ -0.0004620000000000, 0.0005179000000000, 0.0004567700000000 ] - [ 0.0041761600000000, 0.0020266300000000, -0.0047317000000000 ] - [ 0.0018512800000000, -0.0001403800000000, 0.0040259700000000 ] - [ -0.0000139000000000, 0.0001332000000000, -0.0000792700000000 ] - [ -0.0000105900000000, -0.0000004000000000, 0.0001070500000000 ] - [ -0.0002340000000000, 0.0000456400000000, -0.0000371600000000 ] - [ 0.0000554900000000, 0.0001448000000000, -0.0000002600000000 ] - [ 0.0002872900000000, 0.0003387300000000, -0.0000191100000000 ] - [ 0.0000968300000000, -0.0004218300000000, 0.0000479900000000 ] - [ -0.0005861700000000, -0.0003861000000000, 0.0004545100000000 ] - [ -0.0002132600000000, 0.0011987400000000, -0.0009771100000000 ] - [ -0.0003708700000000, 0.0006620800000000, -0.0004225900000000 ] - [ -0.0003925200000000, -0.0007006000000000, -0.0004251200000000 ] - [ 0.0003917900000000, -0.0004531000000000, 0.0005368300000000 ] - [ -0.0003034200000000, -0.0005627000000000, -0.0004742000000000 ] - [ -0.0000216800000000, -0.0004128100000000, -0.0003632500000000 ] - [ -0.0000942000000000, 0.0003003500000000, -0.0003003900000000 ] - [ 0.0019869800000000, 0.0006834300000000, -0.0002016000000000 ] - [ -0.0002397600000000, 0.0004163000000000, 0.0002889700000000 ] - [ 0.0000950400000000, 0.0004847000000000, -0.0003902600000000 ] - [ 0.0001888000000000, -0.0003844600000000, -0.0001302700000000 ] - [ -0.0009825100000000, -0.0005963700000000, -0.0007550200000000 ] - [ 0.0004546500000000, -0.0003470900000000, 0.0001688900000000 ] - [ -0.0000518800000000, -0.0004832300000000, -0.0000254300000000 ] - [ -0.0003433600000000, 0.0001128200000000, -0.0001072800000000 ] - [ -0.0000181800000000, -0.0000198900000000, 0.0005299900000000 ] - [ 0.0003173700000000, -0.0002921700000000, 0.0006008300000000 ] - [ -0.0001970400000000, 0.0003101600000000, -0.0004668300000000 ] - [ 0.0000874700000000, 0.0000110600000000, -0.0001858800000000 ] - [ -0.0023790600000000, 0.0001794500000000, 0.0012786500000000 ] - [ 0.0000092100000000, -0.0003075200000000, 0.0001763800000000 ] - [ -0.0000800900000000, -0.0001520900000000, -0.0002449000000000 ] - [ 0.0001411900000000, 0.0002601600000000, -0.0000479800000000 ] - [ -0.0098350000000000, 0.0160812100000000, -0.0181303900000000 ] - [ 0.0002261900000000, -0.0002729400000000, 0.0010848100000000 ] - [ 0.0000459700000000, -0.0004619100000000, -0.0008393300000000 ] - [ -0.0002108200000000, 0.0003445000000000, -0.0007695200000000 ] - [ -0.0018433000000000, -0.0006333800000000, 0.0028632300000000 ] - [ -0.0019866500000000, 0.0014362400000000, 0.0017835900000000 ] - [ 0.0004659300000000, -0.0001369000000000, -0.0000254200000000 ] - [ -0.0000492900000000, 0.0003248500000000, -0.0005577200000000 ] - [ -0.0003355300000000, -0.0000867900000000, -0.0002332900000000 ] - [ 0.0026603400000000, -0.0012603900000000, -0.0012090300000000 ] - [ -0.0007871100000000, 0.0009420300000000, -0.0001531400000000 ] - [ 0.0003290100000000, 0.0001310400000000, -0.0006659000000000 ] - [ -0.0017610800000000, -0.0009440600000000, -0.0012098900000000 ]- atom: 5 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0054287600000000, 0.0010491100000000, 0.0034540600000000 ] - [ 0.0001962500000000, 0.0000769700000000, 0.0005971500000000 ] - [ 0.0004511400000000, -0.0002463200000000, 0.0000462100000000 ] - [ 0.0012452700000000, 0.0002866900000000, 0.0003733400000000 ] - [ -0.1285441200000000, -0.0026600500000000, -0.0071667300000000 ] - [ 0.0003670700000000, 0.0001062400000000, -0.0007975500000000 ] - [ 0.0003924800000000, -0.0001080000000000, -0.0006958400000000 ] - [ -0.0006997900000000, -0.0003252700000000, 0.0006095800000000 ] - [ 0.0084582900000000, -0.0005924300000000, 0.0032675200000000 ] - [ 0.0002379200000000, -0.0003503400000000, -0.0004733200000000 ] - [ 0.0000286100000000, 0.0005457100000000, 0.0000526500000000 ] - [ 0.0000628800000000, 0.0005214900000000, 0.0000078600000000 ] - [ 0.0001872600000000, 0.0006974900000000, 0.0004438200000000 ] - [ -0.0001714000000000, 0.0001627800000000, -0.0005459100000000 ] - [ -0.0001832300000000, -0.0002476400000000, -0.0004049700000000 ] - [ 0.0000186100000000, -0.0006122000000000, 0.0008129200000000 ] - [ 0.0002008000000000, -0.0009197300000000, 0.0011231000000000 ] - [ 0.0006600100000000, -0.0003199400000000, -0.0002996500000000 ] - [ 0.0004088200000000, 0.0005958400000000, -0.0001965400000000 ] - [ -0.0009752100000000, 0.0000679300000000, 0.0002827300000000 ] - [ -0.0008938300000000, -0.0010751600000000, -0.0008099200000000 ] - [ 0.0000312800000000, -0.0008187100000000, -0.0007127600000000 ] - [ 0.0001938100000000, 0.0007353900000000, -0.0006577000000000 ] - [ 0.0025693300000000, -0.0014170000000000, -0.0024704100000000 ] - [ 0.0254254200000000, -0.0198882300000000, 0.0168343900000000 ] - [ -0.0001027800000000, 0.0001266400000000, -0.0004188800000000 ] - [ -0.0001443800000000, -0.0001497100000000, -0.0004446600000000 ] - [ -0.0000188900000000, -0.0003367900000000, 0.0006562300000000 ] - [ 0.0287233700000000, 0.0209382700000000, -0.0166175100000000 ] - [ -0.0003771600000000, -0.0004181900000000, 0.0005588100000000 ] - [ -0.0004002700000000, 0.0003525200000000, 0.0005397900000000 ] - [ 0.0006010300000000, 0.0003461200000000, -0.0001758100000000 ] - [ 0.0229400300000000, -0.0133179600000000, -0.0143417000000000 ] - [ -0.0000465100000000, 0.0001211000000000, 0.0003412200000000 ] - [ -0.0000392600000000, -0.0000912000000000, 0.0000749800000000 ] - [ -0.0003688400000000, 0.0000975400000000, -0.0007093300000000 ] - [ 0.0300434300000000, 0.0209777900000000, 0.0154770300000000 ] - [ -0.0000150100000000, 0.0003962800000000, 0.0000625600000000 ] - [ 0.0000635600000000, -0.0004050700000000, -0.0000403700000000 ] - [ -0.0000904200000000, -0.0004309400000000, -0.0000281000000000 ] - [ 0.0058881300000000, -0.0025067300000000, 0.0046827700000000 ] - [ -0.0006051900000000, 0.0007556500000000, -0.0004468300000000 ] - [ -0.0004024800000000, -0.0006732500000000, -0.0004132800000000 ] - [ 0.0005759200000000, -0.0004976100000000, 0.0008982700000000 ] - [ 0.0009076100000000, -0.0014976300000000, 0.0007644600000000 ] - [ -0.0000123600000000, -0.0002578500000000, -0.0002382900000000 ] - [ 0.0000923100000000, 0.0001969200000000, -0.0004322600000000 ] - [ 0.0000345400000000, 0.0003069900000000, 0.0003977500000000 ] - [ 0.0003979500000000, -0.0003063300000000, 0.0001010800000000 ] - [ -0.0001259100000000, 0.0005801700000000, 0.0002707100000000 ] - [ 0.0002982300000000, -0.0003329100000000, -0.0001048100000000 ] - [ -0.0002672300000000, -0.0001987400000000, 0.0001223400000000 ] - [ -0.0002605100000000, 0.0001218000000000, 0.0000187700000000 ] - [ -0.0004835600000000, -0.0002984700000000, 0.0000227800000000 ] - [ -0.0003189100000000, 0.0000328100000000, -0.0002666000000000 ] - [ 0.0002668000000000, 0.0002915700000000, 0.0000908700000000 ] - [ -0.0001071100000000, 0.0005506100000000, -0.0000904700000000 ] - [ -0.0001896900000000, -0.0000242100000000, -0.0001399200000000 ] - [ 0.0003019100000000, 0.0000710900000000, -0.0002812200000000 ] - [ -0.0000682900000000, -0.0000572500000000, 0.0001881400000000 ] - [ -0.0009414500000000, -0.0003380300000000, -0.0002339700000000 ] - [ -0.0004610000000000, -0.0000737800000000, -0.0002900900000000 ] - [ -0.0002698600000000, 0.0000425400000000, -0.0006346400000000 ] - [ 0.0008336400000000, 0.0008691600000000, 0.0009120600000000 ] - [ 0.0001665300000000, -0.0005501200000000, 0.0008577400000000 ] - [ 0.0000434600000000, -0.0002815800000000, -0.0007600700000000 ] - [ -0.0003675400000000, 0.0005338200000000, -0.0006850100000000 ] - [ 0.0001140800000000, 0.0000741900000000, 0.0004176400000000 ] - [ -0.0001609000000000, 0.0016700700000000, -0.0034642300000000 ] - [ 0.0006656600000000, -0.0002227400000000, 0.0000529400000000 ] - [ 0.0003723100000000, -0.0002069600000000, 0.0000871800000000 ] - [ -0.0025399000000000, -0.0004000200000000, -0.0006125900000000 ] - [ 0.0016636900000000, -0.0004506800000000, 0.0008368000000000 ] - [ -0.0011103100000000, 0.0000994400000000, 0.0001520600000000 ] - [ 0.0002500400000000, -0.0003442500000000, -0.0003528400000000 ] - [ -0.0000449400000000, -0.0001487400000000, 0.0009644800000000 ]- atom: 5 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ -0.0052591900000000, -0.0006718100000000, -0.0037355700000000 ] - [ -0.0004151300000000, 0.0002820700000000, -0.0003639200000000 ] - [ -0.0006734300000000, -0.0001107900000000, 0.0001795200000000 ] - [ -0.0010367200000000, -0.0006208100000000, -0.0005886500000000 ] - [ 0.1279681000000000, 0.0026397200000000, 0.0080339200000000 ] - [ 0.0001434700000000, 0.0001361400000000, -0.0008197100000000 ] - [ 0.0001171500000000, -0.0001344700000000, -0.0009214900000000 ] - [ 0.0001897100000000, 0.0000785600000000, 0.0010070300000000 ] - [ -0.0081971900000000, -0.0003198900000000, -0.0031202600000000 ] - [ -0.0003914700000000, -0.0006013200000000, 0.0003997100000000 ] - [ -0.0001827800000000, 0.0004044000000000, -0.0001256200000000 ] - [ 0.0000914400000000, 0.0004283400000000, 0.0000643000000000 ] - [ -0.0002862800000000, -0.0000253000000000, 0.0003196600000000 ] - [ 0.0002714700000000, 0.0005084800000000, -0.0002170300000000 ] - [ 0.0002807800000000, -0.0004248400000000, -0.0003567800000000 ] - [ -0.0001213900000000, -0.0000515900000000, -0.0000611300000000 ] - [ -0.0013970000000000, 0.0004801800000000, -0.0009946900000000 ] - [ 0.0005340800000000, -0.0001196100000000, 0.0001577100000000 ] - [ 0.0007828600000000, -0.0001589800000000, 0.0000584200000000 ] - [ -0.0002368100000000, 0.0003711500000000, -0.0001296100000000 ] - [ 0.0003287200000000, -0.0002446500000000, 0.0020739800000000 ] - [ 0.0005322400000000, -0.0005095900000000, -0.0005466800000000 ] - [ 0.0003732600000000, 0.0005909700000000, -0.0005999600000000 ] - [ -0.0031878900000000, 0.0026690700000000, 0.0037781300000000 ] - [ -0.0254284400000000, 0.0209014000000000, -0.0166477600000000 ] - [ -0.0001550600000000, 0.0002728300000000, -0.0003524600000000 ] - [ -0.0001139300000000, -0.0002505800000000, -0.0003255600000000 ] - [ 0.0002792500000000, -0.0000608500000000, 0.0001129500000000 ] - [ -0.0285438700000000, -0.0225744300000000, 0.0163322000000000 ] - [ -0.0004434600000000, -0.0004323500000000, 0.0005532500000000 ] - [ -0.0004197600000000, 0.0004978400000000, 0.0005715000000000 ] - [ 0.0002207100000000, 0.0005070600000000, -0.0009350600000000 ] - [ -0.0226656500000000, 0.0128931000000000, 0.0138121100000000 ] - [ -0.0000440900000000, -0.0000409400000000, -0.0001620500000000 ] - [ -0.0000516000000000, 0.0000104800000000, 0.0001035100000000 ] - [ 0.0004606500000000, -0.0001780600000000, 0.0005297900000000 ] - [ -0.0294666500000000, -0.0191150400000000, -0.0147436400000000 ] - [ 0.0002224300000000, 0.0004367400000000, -0.0000414500000000 ] - [ 0.0001446000000000, -0.0004277700000000, 0.0000610300000000 ] - [ -0.0001182000000000, -0.0004008500000000, 0.0000057700000000 ] - [ -0.0051212900000000, 0.0037494100000000, -0.0037889800000000 ] - [ -0.0000899100000000, 0.0005790600000000, -0.0004074000000000 ] - [ -0.0002926800000000, -0.0006609600000000, -0.0004407700000000 ] - [ 0.0001185200000000, -0.0008368300000000, -0.0000431900000000 ] - [ -0.0007731200000000, 0.0008515600000000, -0.0001289400000000 ] - [ -0.0001270900000000, -0.0003969500000000, -0.0004117300000000 ] - [ -0.0002313900000000, 0.0004546300000000, -0.0002196200000000 ] - [ 0.0001014000000000, 0.0003467200000000, 0.0002550100000000 ] - [ -0.0007434400000000, 0.0010729700000000, 0.0003343700000000 ] - [ 0.0004450300000000, 0.0001733100000000, -0.0006907700000000 ] - [ 0.0000228600000000, -0.0004203000000000, -0.0003153700000000 ] - [ -0.0000564500000000, -0.0005576200000000, 0.0002969100000000 ] - [ 0.0008804400000000, -0.0003855500000000, 0.0002326900000000 ] - [ -0.0001306000000000, 0.0000476400000000, -0.0002789100000000 ] - [ -0.0002946900000000, 0.0002154400000000, 0.0000076900000000 ] - [ 0.0003477900000000, -0.0000430900000000, 0.0001707300000000 ] - [ 0.0001318200000000, -0.0004923600000000, 0.0006616100000000 ] - [ 0.0001698100000000, 0.0000944400000000, -0.0004289900000000 ] - [ -0.0003233200000000, -0.0001356800000000, -0.0002866300000000 ] - [ 0.0000900600000000, -0.0000114800000000, 0.0003803400000000 ] - [ 0.0007046900000000, -0.0001800800000000, 0.0004979400000000 ] - [ 0.0006979800000000, -0.0004535400000000, 0.0000281700000000 ] - [ 0.0005035200000000, 0.0004748200000000, 0.0003667000000000 ] - [ -0.0010877800000000, -0.0003512000000000, -0.0006577000000000 ] - [ 0.0000395600000000, -0.0000056600000000, 0.0004700700000000 ] - [ -0.0002438300000000, -0.0002722700000000, -0.0005624900000000 ] - [ 0.0001674500000000, 0.0000191600000000, -0.0006383100000000 ] - [ 0.0000863000000000, 0.0004786400000000, 0.0009078000000000 ] - [ -0.0004600200000000, -0.0015169900000000, 0.0034269500000000 ] - [ -0.0000286500000000, 0.0003600900000000, -0.0000368200000000 ] - [ 0.0002622400000000, 0.0000676500000000, -0.0000734600000000 ] - [ 0.0019055700000000, 0.0002571500000000, 0.0006069900000000 ] - [ -0.0023672900000000, 0.0008853600000000, -0.0000529900000000 ] - [ 0.0017993300000000, 0.0003283100000000, -0.0009296600000000 ] - [ 0.0004447700000000, -0.0000896800000000, -0.0004319400000000 ] - [ -0.0006525100000000, -0.0002801000000000, -0.0001847100000000 ]- atom: 5 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005352500000000, -0.0074876500000000, -0.0003501000000000 ] - [ -0.0000918000000000, 0.0001952000000000, 0.0002096300000000 ] - [ -0.0000924300000000, -0.0002297900000000, 0.0000248600000000 ] - [ 0.0005788000000000, 0.0037911800000000, 0.0000549700000000 ] - [ -0.0030748600000000, -0.1510367500000000, 0.0075606800000000 ] - [ 0.0002698300000000, 0.0002048500000000, -0.0008176900000000 ] - [ 0.0002673600000000, -0.0001507100000000, -0.0007475900000000 ] - [ -0.0000520300000000, -0.0004580100000000, 0.0005524800000000 ] - [ -0.0000894700000000, -0.0095936200000000, -0.0006684000000000 ] - [ -0.0002198200000000, -0.0003641500000000, -0.0000247600000000 ] - [ -0.0000238300000000, 0.0004754300000000, -0.0001157200000000 ] - [ -0.0001303500000000, 0.0006793800000000, 0.0001546900000000 ] - [ 0.0002359300000000, 0.0008471900000000, 0.0006454300000000 ] - [ 0.0000985300000000, 0.0003238200000000, -0.0004315600000000 ] - [ 0.0003806400000000, -0.0001311800000000, -0.0005537600000000 ] - [ 0.0000959000000000, -0.0009909300000000, 0.0012483500000000 ] - [ 0.0001098000000000, -0.0005852200000000, 0.0021200800000000 ] - [ 0.0004719000000000, -0.0002175600000000, -0.0000521200000000 ] - [ 0.0006068700000000, 0.0001643300000000, 0.0000317600000000 ] - [ -0.0028950700000000, -0.0003098600000000, 0.0021626600000000 ] - [ 0.0006979800000000, 0.0000849300000000, 0.0028045100000000 ] - [ 0.0002292000000000, -0.0007008900000000, -0.0007163200000000 ] - [ 0.0002740300000000, 0.0006341100000000, -0.0006688200000000 ] - [ -0.0033776600000000, -0.0062083300000000, 0.0031549000000000 ] - [ -0.0226505600000000, 0.0481120200000000, -0.0243383700000000 ] - [ -0.0002332100000000, 0.0001579600000000, -0.0004412200000000 ] - [ -0.0001105200000000, -0.0002237600000000, -0.0003872200000000 ] - [ 0.0000158900000000, -0.0003113600000000, 0.0006300400000000 ] - [ 0.0261214400000000, 0.0373946300000000, -0.0254006400000000 ] - [ -0.0003767400000000, -0.0004416500000000, 0.0005263300000000 ] - [ -0.0004430900000000, 0.0004047600000000, 0.0005565700000000 ] - [ 0.0004547900000000, 0.0008991000000000, -0.0009320200000000 ] - [ -0.0152501600000000, 0.0305504900000000, 0.0188093000000000 ] - [ -0.0000075100000000, -0.0000015100000000, 0.0002309100000000 ] - [ -0.0000704100000000, -0.0000406900000000, 0.0000258000000000 ] - [ -0.0008519200000000, 0.0000931600000000, -0.0009988400000000 ] - [ 0.0229276800000000, 0.0438348400000000, 0.0205122100000000 ] - [ 0.0001652200000000, 0.0003272800000000, 0.0000628700000000 ] - [ 0.0001285400000000, -0.0004060700000000, 0.0000614700000000 ] - [ 0.0000390200000000, -0.0004280400000000, -0.0001865700000000 ] - [ -0.0054147400000000, 0.0053122700000000, -0.0036619700000000 ] - [ -0.0003694000000000, 0.0004914700000000, -0.0004487500000000 ] - [ -0.0003276500000000, -0.0007009000000000, -0.0003559900000000 ] - [ 0.0007703900000000, -0.0005581000000000, 0.0010571000000000 ] - [ 0.0003379700000000, 0.0007041100000000, 0.0032080200000000 ] - [ -0.0000577200000000, -0.0003871800000000, -0.0003281600000000 ] - [ -0.0000792000000000, 0.0005783600000000, -0.0002624900000000 ] - [ -0.0000417700000000, 0.0005121700000000, 0.0006046500000000 ] - [ 0.0010741600000000, 0.0019063100000000, -0.0010241000000000 ] - [ -0.0001219300000000, 0.0005251100000000, -0.0002610900000000 ] - [ 0.0001912800000000, -0.0003543500000000, -0.0001738600000000 ] - [ 0.0001180500000000, -0.0000138400000000, 0.0006063600000000 ] - [ -0.0011898900000000, -0.0000530900000000, 0.0005325700000000 ] - [ -0.0001882800000000, -0.0002476800000000, -0.0000735700000000 ] - [ -0.0003652800000000, 0.0000185600000000, -0.0001525100000000 ] - [ 0.0002733700000000, 0.0002453000000000, -0.0004478400000000 ] - [ -0.0005712800000000, 0.0010087000000000, -0.0013589800000000 ] - [ -0.0000056900000000, -0.0000006500000000, -0.0002811300000000 ] - [ 0.0000746400000000, -0.0000039400000000, -0.0003004600000000 ] - [ -0.0000923400000000, 0.0000108200000000, 0.0003862300000000 ] - [ -0.0009381200000000, -0.0005058000000000, -0.0002722300000000 ] - [ 0.0000652200000000, 0.0000380500000000, -0.0003665000000000 ] - [ 0.0000981400000000, 0.0004032700000000, -0.0001289600000000 ] - [ 0.0021150600000000, 0.0016062900000000, 0.0011099600000000 ] - [ 0.0005840400000000, -0.0004709900000000, 0.0008583000000000 ] - [ -0.0000459900000000, -0.0002391300000000, -0.0006363900000000 ] - [ -0.0003185600000000, 0.0002415100000000, -0.0005191900000000 ] - [ 0.0000526400000000, 0.0003350100000000, 0.0001321800000000 ] - [ 0.0014770300000000, -0.0008005500000000, -0.0021371700000000 ] - [ 0.0001035100000000, 0.0000795400000000, -0.0000808900000000 ] - [ 0.0001382700000000, -0.0000388000000000, -0.0000675500000000 ] - [ -0.0012198400000000, 0.0000182300000000, -0.0009512800000000 ] - [ -0.0009421900000000, 0.0001370900000000, 0.0015166000000000 ] - [ 0.0011035900000000, 0.0018134500000000, 0.0000758900000000 ] - [ 0.0002880800000000, -0.0006134000000000, -0.0005628300000000 ] - [ -0.0001682500000000, 0.0001458800000000, 0.0004572200000000 ]- atom: 5 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007495800000000, 0.0077730200000000, 0.0001138100000000 ] - [ -0.0001265500000000, 0.0001636500000000, 0.0000254500000000 ] - [ -0.0001245100000000, -0.0001280900000000, 0.0002007600000000 ] - [ -0.0003591400000000, -0.0041668100000000, -0.0002784500000000 ] - [ 0.0022459700000000, 0.1515374600000000, -0.0054068900000000 ] - [ 0.0002399300000000, 0.0000389000000000, -0.0008009800000000 ] - [ 0.0002412900000000, -0.0000926200000000, -0.0008705100000000 ] - [ -0.0004574000000000, 0.0002130600000000, 0.0010637400000000 ] - [ 0.0002147000000000, 0.0085807200000000, 0.0007181700000000 ] - [ 0.0000570400000000, -0.0005873800000000, -0.0000390900000000 ] - [ -0.0001309400000000, 0.0004745000000000, 0.0000397000000000 ] - [ 0.0002828100000000, 0.0002716000000000, -0.0000833500000000 ] - [ -0.0003368000000000, -0.0001756900000000, 0.0001201900000000 ] - [ -0.0000010400000000, 0.0003469100000000, -0.0003298800000000 ] - [ -0.0002827300000000, -0.0005384500000000, -0.0002087100000000 ] - [ -0.0001961300000000, 0.0003206500000000, -0.0004862500000000 ] - [ -0.0013030300000000, 0.0001422700000000, -0.0019720100000000 ] - [ 0.0007218000000000, -0.0002237100000000, -0.0000897300000000 ] - [ 0.0005855400000000, 0.0002747300000000, -0.0001700200000000 ] - [ 0.0017106400000000, 0.0007544200000000, -0.0020360000000000 ] - [ -0.0012661000000000, -0.0013908100000000, -0.0015293900000000 ] - [ 0.0003344000000000, -0.0006270100000000, -0.0005428000000000 ] - [ 0.0002928800000000, 0.0006913800000000, -0.0005897800000000 ] - [ 0.0028209100000000, 0.0075807000000000, -0.0018968000000000 ] - [ 0.0220552100000000, -0.0468264000000000, 0.0240981400000000 ] - [ -0.0000252300000000, 0.0002412700000000, -0.0003294700000000 ] - [ -0.0001483500000000, -0.0001764300000000, -0.0003831200000000 ] - [ 0.0002411100000000, -0.0000860500000000, 0.0001409300000000 ] - [ -0.0261310600000000, -0.0388663100000000, 0.0250719000000000 ] - [ -0.0004432700000000, -0.0004089400000000, 0.0005863600000000 ] - [ -0.0003777100000000, 0.0004449000000000, 0.0005553300000000 ] - [ 0.0003662800000000, -0.0000435500000000, -0.0001824000000000 ] - [ 0.0163494500000000, -0.0317607400000000, -0.0200937100000000 ] - [ -0.0000837000000000, 0.0000805100000000, -0.0000523200000000 ] - [ -0.0000199200000000, -0.0000392800000000, 0.0001534500000000 ] - [ 0.0009437900000000, -0.0001730900000000, 0.0008239200000000 ] - [ -0.0221266400000000, -0.0421350500000000, -0.0197404300000000 ] - [ 0.0000450500000000, 0.0005049500000000, -0.0000412200000000 ] - [ 0.0000801300000000, -0.0004261000000000, -0.0000398200000000 ] - [ -0.0002464600000000, -0.0004043600000000, 0.0001643000000000 ] - [ 0.0061535300000000, -0.0040176100000000, 0.0045272400000000 ] - [ -0.0003216200000000, 0.0008382700000000, -0.0004072800000000 ] - [ -0.0003670600000000, -0.0006343100000000, -0.0004986600000000 ] - [ -0.0000768900000000, -0.0007772700000000, -0.0002039400000000 ] - [ -0.0002110000000000, -0.0013325400000000, -0.0025450500000000 ] - [ -0.0000801200000000, -0.0002689200000000, -0.0003232800000000 ] - [ -0.0000628600000000, 0.0000759400000000, -0.0003879900000000 ] - [ 0.0001777900000000, 0.0001400200000000, 0.0000470600000000 ] - [ -0.0014165300000000, -0.0011147800000000, 0.0014497000000000 ] - [ 0.0004475300000000, 0.0002191000000000, -0.0001708500000000 ] - [ 0.0001290200000000, -0.0003984100000000, -0.0002465100000000 ] - [ -0.0004387500000000, -0.0007421900000000, -0.0001843500000000 ] - [ 0.0018007700000000, -0.0002088700000000, -0.0002768100000000 ] - [ -0.0004234700000000, -0.0000062300000000, -0.0001824200000000 ] - [ -0.0002486600000000, 0.0002281500000000, -0.0001045100000000 ] - [ 0.0003439200000000, 0.0000078600000000, 0.0007085600000000 ] - [ 0.0005965100000000, -0.0009417200000000, 0.0019211700000000 ] - [ -0.0000132800000000, 0.0000698300000000, -0.0002874500000000 ] - [ -0.0000947800000000, -0.0000578200000000, -0.0002695200000000 ] - [ 0.0001132800000000, -0.0000783100000000, 0.0001823200000000 ] - [ 0.0007013000000000, -0.0000162400000000, 0.0005336800000000 ] - [ 0.0001690800000000, -0.0005620600000000, 0.0000998400000000 ] - [ 0.0001328300000000, 0.0001109500000000, -0.0001412000000000 ] - [ -0.0023406500000000, -0.0010696300000000, -0.0008350300000000 ] - [ -0.0003849100000000, -0.0000827200000000, 0.0004660200000000 ] - [ -0.0001556000000000, -0.0003142100000000, -0.0006857500000000 ] - [ 0.0001183600000000, 0.0003122600000000, -0.0008045800000000 ] - [ 0.0001475100000000, 0.0002170500000000, 0.0011931900000000 ] - [ -0.0021111900000000, 0.0009303600000000, 0.0021233300000000 ] - [ 0.0005267400000000, 0.0000536300000000, 0.0000936600000000 ] - [ 0.0004945000000000, -0.0000966800000000, 0.0000811500000000 ] - [ 0.0005775800000000, -0.0001640000000000, 0.0009304700000000 ] - [ 0.0002416600000000, 0.0003034300000000, -0.0007344600000000 ] - [ -0.0003970300000000, -0.0013826600000000, -0.0008563500000000 ] - [ 0.0004096300000000, 0.0001845300000000, -0.0002208100000000 ] - [ -0.0005289300000000, -0.0005829200000000, 0.0003264100000000 ]- atom: 5 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0022810100000000, -0.0007723100000000, 0.0047087100000000 ] - [ -0.0000972200000000, -0.0001211700000000, -0.0002566700000000 ] - [ 0.0000230500000000, -0.0002820400000000, 0.0001091300000000 ] - [ 0.0003709900000000, -0.0000532500000000, 0.0003597300000000 ] - [ 0.0237928900000000, 0.0079847700000000, -0.1184209000000000 ] - [ 0.0002401500000000, 0.0001331700000000, -0.0009973500000000 ] - [ 0.0003320700000000, -0.0000648500000000, -0.0008098200000000 ] - [ -0.0003438200000000, 0.0001725400000000, 0.0011456400000000 ] - [ 0.0015504200000000, -0.0045599000000000, 0.0026533600000000 ] - [ -0.0003905300000000, -0.0004305400000000, 0.0003148500000000 ] - [ -0.0001681600000000, 0.0004095900000000, 0.0000119800000000 ] - [ 0.0000232000000000, 0.0003141000000000, -0.0000050900000000 ] - [ -0.0005671000000000, 0.0004262500000000, 0.0008957900000000 ] - [ 0.0000072800000000, 0.0002816900000000, -0.0004447800000000 ] - [ 0.0003817800000000, -0.0002829000000000, -0.0002756000000000 ] - [ 0.0000359500000000, -0.0003868800000000, 0.0002122900000000 ] - [ -0.0017765100000000, 0.0001627700000000, -0.0028526700000000 ] - [ 0.0002308300000000, -0.0002222500000000, -0.0000962100000000 ] - [ 0.0006908700000000, 0.0001523400000000, -0.0000181700000000 ] - [ -0.0004311400000000, 0.0002673400000000, -0.0000263900000000 ] - [ -0.0003293700000000, -0.0015624300000000, -0.0006498000000000 ] - [ 0.0005560100000000, -0.0003897600000000, -0.0006264800000000 ] - [ 0.0001981600000000, 0.0006688000000000, -0.0006785500000000 ] - [ -0.0041473700000000, 0.0027024900000000, 0.0050228700000000 ] - [ 0.0093200900000000, -0.0136097400000000, 0.0285145600000000 ] - [ -0.0002118500000000, 0.0002568300000000, -0.0003278500000000 ] - [ -0.0001835900000000, -0.0001999100000000, -0.0004312400000000 ] - [ 0.0001842100000000, -0.0002767600000000, 0.0000294300000000 ] - [ -0.0243217200000000, -0.0272285800000000, 0.0292594400000000 ] - [ -0.0003345700000000, -0.0004174900000000, 0.0006222000000000 ] - [ -0.0005131200000000, 0.0004201700000000, 0.0005441300000000 ] - [ 0.0001019800000000, 0.0002603100000000, -0.0005362300000000 ] - [ -0.0207848300000000, 0.0235422400000000, 0.0342421100000000 ] - [ -0.0000237600000000, 0.0000683400000000, 0.0000043600000000 ] - [ -0.0000767500000000, -0.0000863700000000, 0.0001583600000000 ] - [ 0.0007591500000000, -0.0001370600000000, 0.0005337800000000 ] - [ 0.0082746000000000, 0.0150772400000000, 0.0198126000000000 ] - [ 0.0001965100000000, 0.0004107600000000, 0.0000410800000000 ] - [ 0.0000476400000000, -0.0004210000000000, -0.0000028000000000 ] - [ -0.0001863800000000, -0.0004895400000000, -0.0000652700000000 ] - [ 0.0026210500000000, -0.0008524400000000, -0.0020675100000000 ] - [ -0.0002158100000000, 0.0005326900000000, -0.0003075300000000 ] - [ -0.0003842200000000, -0.0005624600000000, -0.0004401300000000 ] - [ 0.0000076500000000, -0.0008220400000000, -0.0000440000000000 ] - [ 0.0001955600000000, 0.0002311800000000, -0.0001346400000000 ] - [ 0.0000303400000000, -0.0003556100000000, -0.0003917000000000 ] - [ 0.0000556100000000, 0.0004935000000000, -0.0002031800000000 ] - [ -0.0000334300000000, 0.0002535100000000, 0.0002592800000000 ] - [ 0.0023914500000000, 0.0003872000000000, -0.0004654300000000 ] - [ 0.0003983200000000, 0.0003979700000000, -0.0005181900000000 ] - [ 0.0000591300000000, -0.0003267600000000, -0.0002919600000000 ] - [ -0.0003569700000000, -0.0006307100000000, 0.0000563300000000 ] - [ -0.0015037900000000, 0.0005096800000000, 0.0004191100000000 ] - [ -0.0002443100000000, -0.0000888300000000, -0.0001289400000000 ] - [ -0.0002674700000000, 0.0002098300000000, 0.0000240500000000 ] - [ 0.0005765000000000, 0.0000574900000000, 0.0005321500000000 ] - [ 0.0003278100000000, -0.0004287600000000, 0.0008449300000000 ] - [ -0.0000085500000000, 0.0000740400000000, -0.0003464400000000 ] - [ -0.0001541400000000, -0.0002594800000000, -0.0004840600000000 ] - [ 0.0001739600000000, 0.0000031500000000, 0.0001962000000000 ] - [ 0.0003317100000000, -0.0002400200000000, -0.0003121200000000 ] - [ 0.0001892100000000, -0.0003679500000000, -0.0001881500000000 ] - [ 0.0003076000000000, 0.0007048300000000, 0.0002206200000000 ] - [ -0.0000969600000000, 0.0001552600000000, 0.0000941400000000 ] - [ 0.0001401400000000, -0.0001750000000000, 0.0005970800000000 ] - [ -0.0002193600000000, -0.0002360600000000, -0.0005942700000000 ] - [ -0.0002087400000000, 0.0003095300000000, -0.0008629700000000 ] - [ 0.0002215200000000, 0.0002654500000000, 0.0016982300000000 ] - [ -0.0033881800000000, -0.0020107800000000, 0.0013092900000000 ] - [ -0.0001212500000000, 0.0003575200000000, 0.0000504000000000 ] - [ 0.0004150800000000, 0.0000234000000000, 0.0000946900000000 ] - [ 0.0009341800000000, -0.0008856200000000, 0.0015384400000000 ] - [ 0.0013527000000000, 0.0016979300000000, -0.0011615800000000 ] - [ 0.0017005400000000, 0.0001968800000000, -0.0013452600000000 ] - [ 0.0002885100000000, -0.0000727800000000, -0.0000498300000000 ] - [ -0.0002264300000000, -0.0002627100000000, 0.0007284100000000 ]- atom: 5 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ -0.0020887900000000, 0.0011744300000000, -0.0049847400000000 ] - [ -0.0001218800000000, 0.0004802600000000, 0.0004937000000000 ] - [ -0.0002405000000000, -0.0000760400000000, 0.0001157700000000 ] - [ -0.0001618000000000, -0.0002753400000000, -0.0005684100000000 ] - [ -0.0231516500000000, -0.0058920000000000, 0.1198657700000000 ] - [ 0.0002707200000000, 0.0001096800000000, -0.0006206200000000 ] - [ 0.0001783600000000, -0.0001778900000000, -0.0008073900000000 ] - [ -0.0001674300000000, -0.0004203100000000, 0.0004694900000000 ] - [ -0.0014011600000000, 0.0036285200000000, -0.0025565100000000 ] - [ 0.0002360300000000, -0.0005205300000000, -0.0003871800000000 ] - [ 0.0000139400000000, 0.0005405700000000, -0.0000847600000000 ] - [ 0.0001299000000000, 0.0006351200000000, 0.0000759600000000 ] - [ 0.0004673900000000, 0.0002460700000000, -0.0001286400000000 ] - [ 0.0000907600000000, 0.0003894700000000, -0.0003195900000000 ] - [ -0.0002855600000000, -0.0003888400000000, -0.0004855600000000 ] - [ -0.0001390300000000, -0.0002791500000000, 0.0005411500000000 ] - [ 0.0005866100000000, -0.0006055900000000, 0.0030082100000000 ] - [ 0.0009656700000000, -0.0002189600000000, -0.0000474400000000 ] - [ 0.0005011300000000, 0.0002863800000000, -0.0001197800000000 ] - [ -0.0007847800000000, 0.0001712700000000, 0.0001813700000000 ] - [ -0.0002398800000000, 0.0002357900000000, 0.0019015400000000 ] - [ 0.0000065800000000, -0.0009392100000000, -0.0006332700000000 ] - [ 0.0003689400000000, 0.0006574200000000, -0.0005788500000000 ] - [ 0.0035029100000000, -0.0014489900000000, -0.0036818400000000 ] - [ -0.0094559900000000, 0.0144074600000000, -0.0280068800000000 ] - [ -0.0000458100000000, 0.0001428300000000, -0.0004432900000000 ] - [ -0.0000753000000000, -0.0002004300000000, -0.0003393100000000 ] - [ 0.0000725600000000, -0.0001200600000000, 0.0007405400000000 ] - [ 0.0238968700000000, 0.0250962900000000, -0.0293384700000000 ] - [ -0.0004862300000000, -0.0004330600000000, 0.0004898600000000 ] - [ -0.0003070900000000, 0.0004301100000000, 0.0005667700000000 ] - [ 0.0007189100000000, 0.0005923700000000, -0.0005711200000000 ] - [ 0.0214097600000000, -0.0245126700000000, -0.0349948500000000 ] - [ -0.0000669000000000, 0.0000118800000000, 0.0001760200000000 ] - [ -0.0000140800000000, 0.0000055800000000, 0.0000194500000000 ] - [ -0.0006723600000000, 0.0000580800000000, -0.0007148300000000 ] - [ -0.0083634700000000, -0.0142076600000000, -0.0199414000000000 ] - [ 0.0000117500000000, 0.0004218300000000, -0.0000194200000000 ] - [ 0.0001601500000000, -0.0004120500000000, 0.0000231600000000 ] - [ -0.0000230100000000, -0.0003420100000000, 0.0000450700000000 ] - [ -0.0019159400000000, 0.0022086700000000, 0.0029390700000000 ] - [ -0.0004785400000000, 0.0008000600000000, -0.0005467100000000 ] - [ -0.0003107600000000, -0.0007723800000000, -0.0004139900000000 ] - [ 0.0006867200000000, -0.0005126800000000, 0.0009001800000000 ] - [ -0.0000542600000000, -0.0008753400000000, 0.0007893900000000 ] - [ -0.0001695300000000, -0.0002995300000000, -0.0002584700000000 ] - [ -0.0001939700000000, 0.0001585000000000, -0.0004488400000000 ] - [ 0.0001681400000000, 0.0003981400000000, 0.0003949300000000 ] - [ -0.0027275000000000, 0.0003871200000000, 0.0008912100000000 ] - [ -0.0000774800000000, 0.0003529900000000, 0.0000968100000000 ] - [ 0.0002617500000000, -0.0004261100000000, -0.0001281200000000 ] - [ 0.0000332900000000, -0.0001248600000000, 0.0003614200000000 ] - [ 0.0021154300000000, -0.0007707900000000, -0.0001646000000000 ] - [ -0.0003698600000000, -0.0001620600000000, -0.0001269600000000 ] - [ -0.0003454500000000, 0.0000376400000000, -0.0002830100000000 ] - [ 0.0000398700000000, 0.0001907700000000, -0.0002676100000000 ] - [ -0.0003053800000000, 0.0004873800000000, -0.0002754400000000 ] - [ -0.0000114800000000, -0.0000043100000000, -0.0002219600000000 ] - [ 0.0001354600000000, 0.0001945000000000, -0.0000835400000000 ] - [ -0.0001534100000000, -0.0000718800000000, 0.0003727500000000 ] - [ -0.0005652500000000, -0.0002799100000000, 0.0005697000000000 ] - [ 0.0000442100000000, -0.0001566500000000, -0.0000764000000000 ] - [ -0.0000786700000000, -0.0001876200000000, -0.0004942400000000 ] - [ -0.0001532900000000, 0.0003587400000000, 0.0001693600000000 ] - [ 0.0000661300000000, -0.0003808800000000, 0.0007311600000000 ] - [ 0.0000171800000000, -0.0003167500000000, -0.0007288800000000 ] - [ 0.0000076200000000, 0.0002456000000000, -0.0004607200000000 ] - [ -0.0000195100000000, 0.0002947200000000, -0.0003754100000000 ] - [ 0.0027926000000000, 0.0021834300000000, -0.0013583900000000 ] - [ 0.0007570600000000, -0.0002219900000000, -0.0000358100000000 ] - [ 0.0002195700000000, -0.0001624200000000, -0.0000808400000000 ] - [ -0.0015806100000000, 0.0007437400000000, -0.0015504900000000 ] - [ -0.0020586000000000, -0.0012641300000000, 0.0019468800000000 ] - [ -0.0010094300000000, 0.0002261500000000, 0.0005605700000000 ] - [ 0.0004063700000000, -0.0003614400000000, -0.0007345100000000 ] - [ -0.0004687700000000, -0.0001670200000000, 0.0000518100000000 ]- atom: 9 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0000931500000000, -0.0001411800000000, -0.0000118600000000 ] - [ 0.0000126400000000, 0.0001469500000000, 0.0001641100000000 ] - [ 0.0000166000000000, -0.0002684500000000, 0.0000689800000000 ] - [ 0.0003911200000000, -0.0000145700000000, -0.0007941500000000 ] - [ 0.0080067100000000, -0.0000326100000000, 0.0043313600000000 ] - [ 0.0005667000000000, 0.0002599800000000, -0.0010511900000000 ] - [ 0.0003615600000000, -0.0000674300000000, -0.0008761900000000 ] - [ -0.0002689300000000, 0.0000835800000000, 0.0007504200000000 ] - [ -0.1311999700000000, -0.0001957100000000, -0.0008845200000000 ] - [ -0.0010152300000000, 0.0000019500000000, 0.0000955400000000 ] - [ -0.0001665500000000, 0.0005292800000000, -0.0002204500000000 ] - [ -0.0005509300000000, 0.0009255400000000, -0.0003805000000000 ] - [ 0.0001999100000000, 0.0002650600000000, 0.0017048400000000 ] - [ -0.0000732600000000, 0.0004071100000000, -0.0000189000000000 ] - [ -0.0001220800000000, -0.0003235600000000, -0.0002335500000000 ] - [ 0.0005668800000000, -0.0009162000000000, 0.0002664600000000 ] - [ -0.0005724500000000, -0.0003006800000000, 0.0002277400000000 ] - [ 0.0006440600000000, -0.0002721500000000, 0.0000754700000000 ] - [ 0.0005300200000000, 0.0002405700000000, -0.0001031900000000 ] - [ -0.0010763300000000, 0.0005665500000000, 0.0003534100000000 ] - [ -0.0005892200000000, -0.0007370900000000, 0.0005275300000000 ] - [ 0.0001967600000000, -0.0006168100000000, -0.0006714000000000 ] - [ 0.0002843000000000, 0.0006477200000000, -0.0006105700000000 ] - [ -0.0000295300000000, 0.0005735900000000, 0.0005973500000000 ] - [ 0.0005971100000000, 0.0011723300000000, 0.0009683200000000 ] - [ -0.0001688200000000, 0.0001560500000000, -0.0004815300000000 ] - [ -0.0001921900000000, -0.0001951000000000, -0.0003681300000000 ] - [ -0.0000472700000000, -0.0002379200000000, 0.0004475900000000 ] - [ -0.0005650100000000, -0.0009327900000000, -0.0007084000000000 ] - [ -0.0003610300000000, -0.0004717900000000, 0.0004973900000000 ] - [ -0.0004211500000000, 0.0003469400000000, 0.0005986400000000 ] - [ 0.0002490900000000, 0.0004076400000000, -0.0006416100000000 ] - [ 0.0033001700000000, 0.0009037300000000, 0.0016597500000000 ] - [ 0.0000809100000000, 0.0000467900000000, 0.0004812900000000 ] - [ -0.0001367400000000, -0.0001224200000000, 0.0000914700000000 ] - [ -0.0000102900000000, -0.0001654800000000, -0.0003442000000000 ] - [ 0.0501760100000000, -0.0277142200000000, 0.0086643600000000 ] - [ 0.0002518900000000, 0.0000447600000000, 0.0000937800000000 ] - [ 0.0000435500000000, -0.0003737800000000, 0.0001096100000000 ] - [ -0.0000838400000000, -0.0005190800000000, 0.0000931000000000 ] - [ 0.0124810000000000, 0.0115590200000000, 0.0055325700000000 ] - [ -0.0000052100000000, 0.0004751100000000, -0.0007355300000000 ] - [ -0.0002458500000000, -0.0006843800000000, -0.0003779400000000 ] - [ 0.0004717100000000, -0.0006068400000000, 0.0004541500000000 ] - [ 0.0095705600000000, -0.0009565800000000, 0.0032144100000000 ] - [ 0.0001259400000000, -0.0005533500000000, -0.0004397000000000 ] - [ -0.0002233500000000, 0.0002748600000000, -0.0002451500000000 ] - [ 0.0005359900000000, -0.0003922700000000, 0.0004931800000000 ] - [ 0.0359774500000000, 0.0205607000000000, -0.0253680500000000 ] - [ 0.0001957800000000, 0.0001112400000000, -0.0001944400000000 ] - [ 0.0000932100000000, -0.0003952000000000, -0.0001852300000000 ] - [ -0.0005343900000000, 0.0002043800000000, -0.0008092200000000 ] - [ 0.0088441700000000, -0.0019545200000000, -0.0005294900000000 ] - [ -0.0000643400000000, -0.0003297600000000, -0.0004582100000000 ] - [ -0.0002901700000000, 0.0001164600000000, -0.0000491300000000 ] - [ 0.0004599900000000, 0.0004983500000000, 0.0006724400000000 ] - [ 0.0040477900000000, -0.0033763300000000, 0.0070553200000000 ] - [ 0.0000577500000000, 0.0001278200000000, -0.0003429800000000 ] - [ 0.0006121700000000, 0.0004355500000000, -0.0006477400000000 ] - [ -0.0001426000000000, 0.0004713800000000, 0.0002253900000000 ] - [ -0.0001542200000000, -0.0000327000000000, -0.0006305500000000 ] - [ 0.0000317400000000, -0.0002300500000000, -0.0002544400000000 ] - [ 0.0000398200000000, 0.0002575800000000, -0.0001581100000000 ] - [ -0.0002973500000000, 0.0003211700000000, 0.0000910000000000 ] - [ 0.0016604500000000, -0.0007241300000000, 0.0014521100000000 ] - [ -0.0000851600000000, -0.0003020700000000, -0.0006764000000000 ] - [ 0.0000891300000000, 0.0003310900000000, -0.0007528300000000 ] - [ 0.0002399500000000, 0.0004488900000000, 0.0007964200000000 ] - [ -0.0031478300000000, 0.0004303800000000, 0.0008468600000000 ] - [ -0.0010311300000000, 0.0003959400000000, -0.0003326700000000 ] - [ 0.0003247800000000, 0.0001627500000000, -0.0002027900000000 ] - [ -0.0005843000000000, 0.0002580500000000, -0.0015935800000000 ] - [ 0.0015159400000000, 0.0002759800000000, 0.0004304400000000 ] - [ 0.0006285800000000, 0.0002016300000000, -0.0003145900000000 ] - [ 0.0004450400000000, -0.0000491300000000, -0.0004126500000000 ] - [ -0.0005613700000000, -0.0004381400000000, -0.0000210400000000 ]- atom: 9 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ 0.0001233200000000, 0.0004972200000000, -0.0002245300000000 ] - [ -0.0002340100000000, 0.0002106000000000, 0.0000616500000000 ] - [ -0.0002369300000000, -0.0000889600000000, 0.0001580900000000 ] - [ -0.0001757600000000, -0.0003482700000000, 0.0005707700000000 ] - [ -0.0086466800000000, 0.0002755100000000, -0.0028015500000000 ] - [ -0.0000615500000000, -0.0000166500000000, -0.0005620500000000 ] - [ 0.0001493900000000, -0.0001742100000000, -0.0007410100000000 ] - [ -0.0002406000000000, -0.0003290700000000, 0.0008674700000000 ] - [ 0.1314112200000000, -0.0039155500000000, 0.0033635300000000 ] - [ 0.0008649700000000, -0.0009531400000000, -0.0001700600000000 ] - [ 0.0000130300000000, 0.0004214200000000, 0.0001488400000000 ] - [ 0.0007022400000000, 0.0000249900000000, 0.0004514700000000 ] - [ -0.0002972300000000, 0.0004147400000000, -0.0009543500000000 ] - [ 0.0001727300000000, 0.0002639100000000, -0.0007457100000000 ] - [ 0.0002213300000000, -0.0003480200000000, -0.0005271300000000 ] - [ -0.0006732600000000, 0.0002450400000000, 0.0004951200000000 ] - [ -0.0006148200000000, -0.0001352300000000, -0.0000953700000000 ] - [ 0.0005493600000000, -0.0001654800000000, -0.0002156800000000 ] - [ 0.0006628700000000, 0.0001959800000000, -0.0000347300000000 ] - [ -0.0001130900000000, -0.0001296300000000, -0.0002125400000000 ] - [ 0.0000200000000000, -0.0005880500000000, 0.0007274200000000 ] - [ 0.0003706100000000, -0.0007106200000000, -0.0005862400000000 ] - [ 0.0002816700000000, 0.0006791400000000, -0.0006488500000000 ] - [ -0.0005386800000000, 0.0007594200000000, 0.0006631100000000 ] - [ -0.0003414900000000, -0.0007786100000000, -0.0002043900000000 ] - [ -0.0000886400000000, 0.0002446400000000, -0.0002889600000000 ] - [ -0.0000666200000000, -0.0002049800000000, -0.0004030400000000 ] - [ 0.0003088900000000, -0.0001604000000000, 0.0003231100000000 ] - [ 0.0014109100000000, 0.0000948500000000, -0.0004024000000000 ] - [ -0.0004597300000000, -0.0003786800000000, 0.0006156700000000 ] - [ -0.0003997000000000, 0.0005044500000000, 0.0005121600000000 ] - [ 0.0005735400000000, 0.0004455500000000, -0.0004669900000000 ] - [ -0.0032326300000000, -0.0008598400000000, -0.0018878500000000 ] - [ -0.0001700300000000, 0.0000353600000000, -0.0003081700000000 ] - [ 0.0000457300000000, 0.0000411500000000, 0.0000872300000000 ] - [ 0.0001062500000000, 0.0000855700000000, 0.0001653200000000 ] - [ -0.0522120400000000, 0.0303143800000000, -0.0091521500000000 ] - [ -0.0000449100000000, 0.0007920000000000, -0.0000751400000000 ] - [ 0.0001635500000000, -0.0004593500000000, -0.0000889900000000 ] - [ -0.0001250300000000, -0.0003132800000000, -0.0001166400000000 ] - [ -0.0116693100000000, -0.0099793700000000, -0.0046504200000000 ] - [ -0.0006919500000000, 0.0008564400000000, -0.0001126300000000 ] - [ -0.0004493900000000, -0.0006499500000000, -0.0004759100000000 ] - [ 0.0002208500000000, -0.0007278400000000, 0.0004029700000000 ] - [ -0.0095216900000000, 0.0003714400000000, -0.0029038000000000 ] - [ -0.0002654400000000, -0.0001003200000000, -0.0002107400000000 ] - [ 0.0000858000000000, 0.0003810000000000, -0.0004059800000000 ] - [ -0.0003919800000000, 0.0010518900000000, 0.0001700800000000 ] - [ -0.0346119000000000, -0.0186088800000000, 0.0243572800000000 ] - [ 0.0001282300000000, 0.0006435700000000, -0.0002233300000000 ] - [ 0.0002273600000000, -0.0003565400000000, -0.0002350600000000 ] - [ 0.0002169700000000, -0.0009519500000000, 0.0012298500000000 ] - [ -0.0080598300000000, 0.0016692600000000, 0.0007216700000000 ] - [ -0.0005504700000000, 0.0000784300000000, 0.0002029100000000 ] - [ -0.0003230200000000, 0.0001312900000000, -0.0002081200000000 ] - [ 0.0001517700000000, -0.0002513900000000, -0.0004253800000000 ] - [ -0.0040001600000000, 0.0033878400000000, -0.0064463300000000 ] - [ -0.0000781400000000, -0.0000598100000000, -0.0002253500000000 ] - [ -0.0006325700000000, -0.0005039500000000, 0.0000787000000000 ] - [ 0.0001726200000000, -0.0005462700000000, 0.0003449300000000 ] - [ -0.0000826500000000, -0.0004886000000000, 0.0009014200000000 ] - [ 0.0002031500000000, -0.0002946200000000, -0.0000100500000000 ] - [ 0.0001957500000000, 0.0002668100000000, -0.0001056600000000 ] - [ 0.0000615100000000, 0.0002013400000000, 0.0001719600000000 ] - [ -0.0014553600000000, 0.0001700300000000, -0.0001365100000000 ] - [ -0.0001162500000000, -0.0002532300000000, -0.0006469900000000 ] - [ -0.0002915900000000, 0.0002229000000000, -0.0005704800000000 ] - [ -0.0000386000000000, 0.0001082900000000, 0.0005294500000000 ] - [ 0.0025274600000000, -0.0002891300000000, -0.0008852300000000 ] - [ 0.0016671100000000, -0.0002595900000000, 0.0003481700000000 ] - [ 0.0003099800000000, -0.0003030000000000, 0.0002191000000000 ] - [ -0.0000463800000000, -0.0004034300000000, 0.0015867700000000 ] - [ -0.0022497300000000, 0.0001461800000000, 0.0003518500000000 ] - [ 0.0000671800000000, 0.0002307000000000, -0.0004709300000000 ] - [ 0.0002494600000000, -0.0003835200000000, -0.0003694300000000 ] - [ -0.0001369700000000, 0.0000060400000000, 0.0008047600000000 ]- atom: 9 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0005180100000000, -0.0004897400000000, -0.0000449900000000 ] - [ -0.0001044600000000, 0.0002460500000000, 0.0001962100000000 ] - [ -0.0000845300000000, -0.0002162400000000, 0.0000874700000000 ] - [ 0.0004094100000000, 0.0003038200000000, -0.0000108500000000 ] - [ -0.0003754300000000, -0.0089991000000000, -0.0034560500000000 ] - [ 0.0001282700000000, 0.0002340300000000, -0.0008845500000000 ] - [ 0.0003264000000000, -0.0001204800000000, -0.0008583900000000 ] - [ -0.0003009400000000, 0.0000813200000000, 0.0009613800000000 ] - [ 0.0029506900000000, -0.1575878100000000, 0.0069977900000000 ] - [ -0.0005581600000000, -0.0002125100000000, 0.0000319300000000 ] - [ -0.0000235700000000, 0.0005537400000000, -0.0002102700000000 ] - [ -0.0003720800000000, 0.0007177200000000, -0.0003814700000000 ] - [ 0.0001450100000000, 0.0002023400000000, 0.0016546600000000 ] - [ 0.0000076400000000, 0.0003052600000000, -0.0002131800000000 ] - [ 0.0005338900000000, -0.0004419000000000, -0.0006346400000000 ] - [ 0.0003491200000000, -0.0008430800000000, 0.0001311600000000 ] - [ -0.0010164100000000, -0.0003786900000000, 0.0002849000000000 ] - [ 0.0005581800000000, -0.0003289300000000, -0.0000908900000000 ] - [ 0.0005737900000000, 0.0002124200000000, -0.0000595900000000 ] - [ -0.0007069900000000, 0.0000626800000000, 0.0004536300000000 ] - [ -0.0013509700000000, -0.0006647700000000, -0.0015491100000000 ] - [ 0.0002497100000000, -0.0005802500000000, -0.0006674200000000 ] - [ 0.0003237000000000, 0.0006397900000000, -0.0006104000000000 ] - [ -0.0007256200000000, 0.0008951500000000, 0.0009004700000000 ] - [ 0.0001621900000000, 0.0018506100000000, 0.0013017100000000 ] - [ 0.0000051200000000, 0.0001701400000000, -0.0005161200000000 ] - [ -0.0001468300000000, -0.0002090100000000, -0.0003888500000000 ] - [ -0.0001368600000000, -0.0003272600000000, 0.0002707600000000 ] - [ 0.0010644200000000, 0.0006283200000000, -0.0007957400000000 ] - [ -0.0004041600000000, -0.0004297800000000, 0.0006243700000000 ] - [ -0.0003574900000000, 0.0003691600000000, 0.0007127500000000 ] - [ 0.0002098800000000, 0.0007025200000000, -0.0008053200000000 ] - [ 0.0025958800000000, -0.0011319800000000, 0.0077347800000000 ] - [ 0.0002019800000000, -0.0000066900000000, 0.0000555800000000 ] - [ -0.0001054300000000, -0.0000109700000000, -0.0000477000000000 ] - [ 0.0000863800000000, -0.0000146500000000, -0.0000593400000000 ] - [ -0.0354674000000000, 0.0461694800000000, -0.0058334400000000 ] - [ 0.0002671900000000, 0.0002890700000000, -0.0000782300000000 ] - [ 0.0000805000000000, -0.0004157600000000, 0.0001953200000000 ] - [ -0.0001355300000000, -0.0004598100000000, 0.0002009900000000 ] - [ 0.0137965800000000, 0.0778440300000000, 0.0124781800000000 ] - [ -0.0002620500000000, 0.0005290500000000, -0.0003864100000000 ] - [ -0.0003092400000000, -0.0007207800000000, -0.0003841900000000 ] - [ 0.0003151400000000, -0.0006519500000000, 0.0005945900000000 ] - [ -0.0007192400000000, 0.0097114200000000, 0.0102634900000000 ] - [ 0.0000474900000000, -0.0004549600000000, -0.0004197700000000 ] - [ -0.0002416400000000, 0.0004163700000000, -0.0002086400000000 ] - [ 0.0001820900000000, -0.0000852900000000, 0.0005559100000000 ] - [ 0.0253015300000000, 0.0286743500000000, -0.0212437600000000 ] - [ 0.0002173000000000, 0.0005011400000000, 0.0000237700000000 ] - [ 0.0000863900000000, -0.0003979500000000, -0.0001669200000000 ] - [ 0.0000166100000000, 0.0000183400000000, -0.0001984400000000 ] - [ -0.0046916000000000, -0.0019641800000000, 0.0045467600000000 ] - [ -0.0001984400000000, -0.0003951800000000, -0.0003786300000000 ] - [ -0.0003576100000000, -0.0000001300000000, 0.0000026200000000 ] - [ 0.0001416300000000, 0.0004547300000000, 0.0005079800000000 ] - [ -0.0023913300000000, 0.0021826900000000, -0.0062795400000000 ] - [ 0.0000273500000000, 0.0000072800000000, -0.0002578900000000 ] - [ -0.0000611400000000, 0.0001947800000000, -0.0000925700000000 ] - [ 0.0001228700000000, 0.0003639500000000, 0.0003565100000000 ] - [ -0.0001858400000000, -0.0004066900000000, -0.0003360100000000 ] - [ 0.0000784000000000, -0.0002445900000000, -0.0002168900000000 ] - [ 0.0000357300000000, 0.0003155400000000, -0.0002088500000000 ] - [ -0.0002149200000000, 0.0004932100000000, 0.0002811300000000 ] - [ 0.0006780000000000, -0.0001414200000000, 0.0005227700000000 ] - [ -0.0000255600000000, -0.0002392200000000, -0.0005972300000000 ] - [ -0.0005491800000000, 0.0002569200000000, -0.0004423100000000 ] - [ 0.0003377500000000, 0.0004269900000000, 0.0008980000000000 ] - [ -0.0013291500000000, 0.0002973400000000, -0.0017898400000000 ] - [ -0.0017277600000000, 0.0013378100000000, -0.0005449800000000 ] - [ 0.0003322300000000, -0.0000462800000000, -0.0001887000000000 ] - [ 0.0003747600000000, -0.0002264900000000, -0.0022656500000000 ] - [ 0.0005264200000000, 0.0011946800000000, 0.0003414000000000 ] - [ 0.0007970800000000, 0.0003408400000000, -0.0003513400000000 ] - [ 0.0004157000000000, -0.0001590300000000, -0.0003262100000000 ] - [ 0.0000591300000000, -0.0001915000000000, 0.0013123600000000 ]- atom: 9 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002990700000000, 0.0008351000000000, -0.0001893000000000 ] - [ -0.0001159600000000, 0.0001125000000000, 0.0000300600000000 ] - [ -0.0001352100000000, -0.0001419700000000, 0.0001397300000000 ] - [ -0.0001920800000000, -0.0006661400000000, -0.0002180500000000 ] - [ -0.0001264000000000, 0.0091748100000000, 0.0050359200000000 ] - [ 0.0003787900000000, 0.0000107600000000, -0.0007306500000000 ] - [ 0.0001848200000000, -0.0001215200000000, -0.0007583800000000 ] - [ -0.0002069700000000, -0.0003265700000000, 0.0006540100000000 ] - [ -0.0007179200000000, 0.1602153900000000, -0.0045778400000000 ] - [ 0.0003975300000000, -0.0007376900000000, -0.0001030900000000 ] - [ -0.0001322800000000, 0.0003971800000000, 0.0001344600000000 ] - [ 0.0005259900000000, 0.0002321900000000, 0.0004533500000000 ] - [ -0.0002443000000000, 0.0004540100000000, -0.0008911600000000 ] - [ 0.0000919300000000, 0.0003658500000000, -0.0005457800000000 ] - [ -0.0004303000000000, -0.0002350300000000, -0.0001318100000000 ] - [ -0.0004545100000000, 0.0001715900000000, 0.0006358800000000 ] - [ -0.0001770700000000, -0.0000582200000000, -0.0001521900000000 ] - [ 0.0006361200000000, -0.0001083800000000, -0.0000449000000000 ] - [ 0.0006180800000000, 0.0002246500000000, -0.0000790200000000 ] - [ -0.0004830600000000, 0.0003740600000000, -0.0003131900000000 ] - [ 0.0007948700000000, -0.0006572500000000, 0.0028292600000000 ] - [ 0.0003180400000000, -0.0007461600000000, -0.0005902800000000 ] - [ 0.0002430300000000, 0.0006862000000000, -0.0006485500000000 ] - [ 0.0001581400000000, 0.0004379100000000, 0.0003623600000000 ] - [ 0.0001095200000000, -0.0014336200000000, -0.0005178200000000 ] - [ -0.0002619000000000, 0.0002315500000000, -0.0002568500000000 ] - [ -0.0001121600000000, -0.0001911000000000, -0.0003820200000000 ] - [ 0.0003979100000000, -0.0000721100000000, 0.0005004400000000 ] - [ -0.0002093200000000, -0.0014598000000000, -0.0003129300000000 ] - [ -0.0004168100000000, -0.0004208600000000, 0.0004878300000000 ] - [ -0.0004646600000000, 0.0004813000000000, 0.0003984700000000 ] - [ 0.0006091400000000, 0.0001462000000000, -0.0003036600000000 ] - [ -0.0025607600000000, 0.0012107300000000, -0.0079955300000000 ] - [ -0.0002924100000000, 0.0000865300000000, 0.0001183300000000 ] - [ 0.0000137500000000, -0.0000708500000000, 0.0002272100000000 ] - [ 0.0000055700000000, -0.0000660100000000, -0.0001166600000000 ] - [ 0.0338676900000000, -0.0445278200000000, 0.0055400400000000 ] - [ -0.0000582400000000, 0.0005450000000000, 0.0000979800000000 ] - [ 0.0001267900000000, -0.0004172900000000, -0.0001747600000000 ] - [ -0.0000733100000000, -0.0003737100000000, -0.0002255000000000 ] - [ -0.0141652500000000, -0.0808175600000000, -0.0127553900000000 ] - [ -0.0004331000000000, 0.0008017900000000, -0.0004617100000000 ] - [ -0.0003843100000000, -0.0006126800000000, -0.0004708600000000 ] - [ 0.0003770900000000, -0.0006839000000000, 0.0002583600000000 ] - [ 0.0007576500000000, -0.0104291400000000, -0.0101410400000000 ] - [ -0.0001851300000000, -0.0002015600000000, -0.0002332400000000 ] - [ 0.0001008400000000, 0.0002424300000000, -0.0004411400000000 ] - [ -0.0000371400000000, 0.0007429800000000, 0.0001012900000000 ] - [ -0.0252223100000000, -0.0278335900000000, 0.0212392400000000 ] - [ 0.0001085800000000, 0.0002478200000000, -0.0004463700000000 ] - [ 0.0002335500000000, -0.0003537600000000, -0.0002529400000000 ] - [ -0.0003342700000000, -0.0007711100000000, 0.0006229900000000 ] - [ 0.0053342800000000, 0.0016889300000000, -0.0042465600000000 ] - [ -0.0004148100000000, 0.0001428900000000, 0.0001197600000000 ] - [ -0.0002555300000000, 0.0002486500000000, -0.0002573900000000 ] - [ 0.0004685900000000, -0.0002070100000000, -0.0002657900000000 ] - [ 0.0024716900000000, -0.0021231400000000, 0.0068975700000000 ] - [ -0.0000459200000000, 0.0000633000000000, -0.0003115700000000 ] - [ 0.0000317400000000, -0.0002637000000000, -0.0004684900000000 ] - [ -0.0000991400000000, -0.0004383100000000, 0.0002150700000000 ] - [ -0.0000414100000000, -0.0001169200000000, 0.0005998400000000 ] - [ 0.0001555500000000, -0.0002797800000000, -0.0000487500000000 ] - [ 0.0001982200000000, 0.0002127200000000, -0.0000564600000000 ] - [ -0.0000128800000000, 0.0000328400000000, -0.0000148000000000 ] - [ -0.0004780400000000, -0.0004166100000000, 0.0007892300000000 ] - [ -0.0001751200000000, -0.0003154900000000, -0.0007263700000000 ] - [ 0.0003463800000000, 0.0002986200000000, -0.0008809400000000 ] - [ -0.0001369200000000, 0.0001283600000000, 0.0004264700000000 ] - [ 0.0007027600000000, -0.0001540800000000, 0.0017803200000000 ] - [ 0.0023446400000000, -0.0012057100000000, 0.0005611800000000 ] - [ 0.0003006900000000, -0.0000899200000000, 0.0002041000000000 ] - [ -0.0010048700000000, 0.0000870000000000, 0.0022660900000000 ] - [ -0.0012424500000000, -0.0007592500000000, 0.0004413300000000 ] - [ -0.0000964200000000, 0.0000870800000000, -0.0004312700000000 ] - [ 0.0002814200000000, -0.0002702700000000, -0.0004586700000000 ] - [ -0.0007616300000000, -0.0002433200000000, -0.0005385100000000 ]- atom: 9 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0006209000000000, -0.0003705600000000, -0.0002674500000000 ] - [ -0.0001179000000000, 0.0002942500000000, -0.0000711600000000 ] - [ -0.0001827800000000, -0.0000857300000000, 0.0002331400000000 ] - [ 0.0000221800000000, 0.0001086500000000, 0.0007098100000000 ] - [ 0.0008552700000000, -0.0005218200000000, 0.0033379800000000 ] - [ -0.0002466800000000, 0.0000829200000000, -0.0005025700000000 ] - [ 0.0003172300000000, -0.0002089100000000, -0.0007225700000000 ] - [ -0.0002785100000000, -0.0002848500000000, 0.0007768000000000 ] - [ 0.0282066200000000, 0.0042588100000000, -0.1419343100000000 ] - [ 0.0002763500000000, -0.0006551200000000, -0.0000747900000000 ] - [ -0.0002353500000000, 0.0002949600000000, -0.0002539000000000 ] - [ -0.0001787300000000, 0.0007729100000000, 0.0005410900000000 ] - [ 0.0009642200000000, 0.0015645900000000, -0.0027521000000000 ] - [ 0.0001501400000000, 0.0002152200000000, -0.0004381300000000 ] - [ 0.0001797900000000, -0.0006361500000000, -0.0010219800000000 ] - [ -0.0003405800000000, 0.0000742200000000, 0.0009558500000000 ] - [ -0.0006964000000000, -0.0002749400000000, -0.0000800300000000 ] - [ 0.0006657600000000, -0.0000988100000000, 0.0002312800000000 ] - [ 0.0006164800000000, 0.0002698300000000, -0.0001222100000000 ] - [ -0.0004044500000000, -0.0004381400000000, 0.0002809500000000 ] - [ 0.0001667400000000, -0.0010232500000000, 0.0011199200000000 ] - [ 0.0002912800000000, -0.0006448300000000, -0.0005944500000000 ] - [ 0.0003057700000000, 0.0005863800000000, -0.0006712400000000 ] - [ -0.0004504000000000, 0.0004683800000000, 0.0008164000000000 ] - [ 0.0005894000000000, 0.0017477000000000, 0.0016571000000000 ] - [ 0.0000644900000000, 0.0002757400000000, -0.0003354000000000 ] - [ -0.0001140400000000, -0.0001821700000000, -0.0004356900000000 ] - [ 0.0005661100000000, -0.0002913300000000, 0.0004300200000000 ] - [ 0.0003046900000000, -0.0007267900000000, -0.0005367400000000 ] - [ -0.0005037400000000, -0.0003599800000000, 0.0005565900000000 ] - [ -0.0003883400000000, 0.0003283300000000, 0.0006826200000000 ] - [ 0.0006950000000000, 0.0003802000000000, -0.0002188800000000 ] - [ 0.0040523100000000, 0.0029801700000000, 0.0042664200000000 ] - [ 0.0001989900000000, 0.0000185200000000, -0.0004785300000000 ] - [ 0.0000296500000000, 0.0000291100000000, 0.0002788200000000 ] - [ 0.0000230400000000, -0.0000957100000000, -0.0003671100000000 ] - [ -0.0062281100000000, 0.0044254000000000, 0.0072935500000000 ] - [ -0.0000363100000000, 0.0006527500000000, -0.0002582500000000 ] - [ 0.0001140900000000, -0.0002049400000000, 0.0000117100000000 ] - [ 0.0000680900000000, -0.0004221500000000, -0.0001085100000000 ] - [ 0.0020555100000000, 0.0050840000000000, 0.0078312300000000 ] - [ -0.0001904200000000, 0.0006362400000000, -0.0000440400000000 ] - [ -0.0004210200000000, -0.0006202100000000, -0.0005187400000000 ] - [ 0.0004478000000000, -0.0007688600000000, 0.0004397300000000 ] - [ 0.0043613700000000, 0.0080174800000000, 0.0863415500000000 ] - [ -0.0000949200000000, -0.0002420400000000, -0.0003280200000000 ] - [ -0.0002187300000000, 0.0005055900000000, -0.0003605800000000 ] - [ 0.0001313800000000, 0.0004798600000000, 0.0002002000000000 ] - [ -0.0314206900000000, -0.0202123800000000, 0.0347750400000000 ] - [ 0.0002629200000000, 0.0004120800000000, -0.0002366400000000 ] - [ 0.0002282300000000, -0.0002397400000000, -0.0001322900000000 ] - [ -0.0001224800000000, -0.0008245900000000, 0.0000146300000000 ] - [ -0.0014224800000000, 0.0004171500000000, -0.0001958300000000 ] - [ -0.0004534800000000, 0.0000178000000000, 0.0000189000000000 ] - [ -0.0002768200000000, 0.0002593600000000, -0.0000611900000000 ] - [ 0.0008202600000000, -0.0000454700000000, 0.0003355300000000 ] - [ 0.0026468900000000, -0.0022126700000000, -0.0022532500000000 ] - [ -0.0000125000000000, 0.0001000900000000, -0.0003953200000000 ] - [ -0.0008283600000000, -0.0003763300000000, 0.0006986000000000 ] - [ 0.0001094000000000, -0.0002078300000000, 0.0000771500000000 ] - [ -0.0017457200000000, -0.0007232600000000, 0.0010106000000000 ] - [ 0.0001078100000000, -0.0002508700000000, -0.0001448100000000 ] - [ 0.0000083400000000, 0.0003457400000000, -0.0001127400000000 ] - [ 0.0003600700000000, 0.0004009100000000, 0.0001166600000000 ] - [ -0.0016227700000000, 0.0004473800000000, -0.0005812900000000 ] - [ -0.0000515300000000, -0.0002566800000000, -0.0006291400000000 ] - [ -0.0003308400000000, 0.0002773500000000, -0.0006344300000000 ] - [ 0.0005155600000000, 0.0002106000000000, 0.0007960100000000 ] - [ 0.0013241600000000, -0.0007704100000000, 0.0011506500000000 ] - [ -0.0000481800000000, 0.0005289300000000, -0.0006883500000000 ] - [ 0.0001670800000000, 0.0001824200000000, 0.0003789700000000 ] - [ -0.0022314400000000, -0.0021808000000000, 0.0000284000000000 ] - [ -0.0030141500000000, -0.0001419800000000, 0.0008004000000000 ] - [ 0.0002568700000000, -0.0000598300000000, -0.0000868700000000 ] - [ 0.0003753300000000, -0.0001547600000000, -0.0005950200000000 ] - [ 0.0003852800000000, -0.0003370900000000, 0.0010502600000000 ]- atom: 9 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ -0.0004041900000000, 0.0007194600000000, 0.0000346900000000 ] - [ -0.0001028000000000, 0.0000633300000000, 0.0002968800000000 ] - [ -0.0000361900000000, -0.0002723400000000, -0.0000055800000000 ] - [ 0.0002000000000000, -0.0004557600000000, -0.0009325200000000 ] - [ -0.0013732800000000, 0.0007527200000000, -0.0016945500000000 ] - [ 0.0007528400000000, 0.0001626800000000, -0.0011133500000000 ] - [ 0.0001949100000000, -0.0000325500000000, -0.0008939700000000 ] - [ -0.0002307700000000, 0.0000445500000000, 0.0008434400000000 ] - [ -0.0309041600000000, -0.0061407900000000, 0.1382282800000000 ] - [ -0.0004290700000000, -0.0002966200000000, 0.0000039300000000 ] - [ 0.0000794900000000, 0.0006556800000000, 0.0001789000000000 ] - [ 0.0003341200000000, 0.0001755600000000, -0.0004757500000000 ] - [ -0.0011045300000000, -0.0008943400000000, 0.0034976600000000 ] - [ -0.0000510900000000, 0.0004566700000000, -0.0003241100000000 ] - [ -0.0000821700000000, -0.0000356000000000, 0.0002644400000000 ] - [ 0.0002333200000000, -0.0007517500000000, -0.0001972600000000 ] - [ -0.0004864700000000, -0.0001616100000000, 0.0002219000000000 ] - [ 0.0005269500000000, -0.0003383200000000, -0.0003698000000000 ] - [ 0.0005764500000000, 0.0001667600000000, -0.0000152700000000 ] - [ -0.0007829900000000, 0.0008737100000000, -0.0001272400000000 ] - [ -0.0007311800000000, -0.0003047900000000, 0.0001363600000000 ] - [ 0.0002757800000000, -0.0006811900000000, -0.0006625800000000 ] - [ 0.0002597700000000, 0.0007403100000000, -0.0005887100000000 ] - [ -0.0001185500000000, 0.0008572000000000, 0.0004418300000000 ] - [ -0.0003149200000000, -0.0013373900000000, -0.0008703600000000 ] - [ -0.0003213100000000, 0.0001244100000000, -0.0004358900000000 ] - [ -0.0001451800000000, -0.0002180600000000, -0.0003359400000000 ] - [ -0.0003063900000000, -0.0001110700000000, 0.0003388700000000 ] - [ 0.0005202400000000, -0.0001246300000000, -0.0005729700000000 ] - [ -0.0003164500000000, -0.0004909700000000, 0.0005568500000000 ] - [ -0.0004329200000000, 0.0005220800000000, 0.0004287100000000 ] - [ 0.0001228000000000, 0.0004719200000000, -0.0008974500000000 ] - [ -0.0040218300000000, -0.0029376100000000, -0.0044801300000000 ] - [ -0.0002914700000000, 0.0000611500000000, 0.0006511000000000 ] - [ -0.0001196900000000, -0.0001106200000000, -0.0000986500000000 ] - [ 0.0000732700000000, 0.0000148200000000, 0.0001895200000000 ] - [ 0.0064008900000000, -0.0038248000000000, -0.0072190400000000 ] - [ 0.0002457900000000, 0.0001831800000000, 0.0002777300000000 ] - [ 0.0000921300000000, -0.0006261900000000, 0.0000081200000000 ] - [ -0.0002794400000000, -0.0004120000000000, 0.0000836800000000 ] - [ -0.0012246700000000, -0.0034731800000000, -0.0068025100000000 ] - [ -0.0005060400000000, 0.0006962400000000, -0.0008047400000000 ] - [ -0.0002748100000000, -0.0007147500000000, -0.0003355300000000 ] - [ 0.0002439400000000, -0.0005663600000000, 0.0004150800000000 ] - [ -0.0035020000000000, -0.0086082900000000, -0.0813430200000000 ] - [ -0.0000440900000000, -0.0004127000000000, -0.0003227000000000 ] - [ 0.0000789200000000, 0.0001497800000000, -0.0002897000000000 ] - [ 0.0000153000000000, 0.0001802300000000, 0.0004671300000000 ] - [ 0.0326904400000000, 0.0219019300000000, -0.0351783200000000 ] - [ 0.0000589100000000, 0.0003421000000000, -0.0001842400000000 ] - [ 0.0000918800000000, -0.0005121400000000, -0.0002875500000000 ] - [ -0.0001883200000000, 0.0000680900000000, 0.0004314400000000 ] - [ 0.0021098800000000, -0.0006768900000000, 0.0004223800000000 ] - [ -0.0001598300000000, -0.0002701000000000, -0.0002764800000000 ] - [ -0.0003358400000000, -0.0000095700000000, -0.0001960400000000 ] - [ -0.0002237300000000, 0.0002871600000000, -0.0000964600000000 ] - [ -0.0025466000000000, 0.0022163100000000, 0.0028618300000000 ] - [ -0.0000080600000000, -0.0000312200000000, -0.0001739200000000 ] - [ 0.0008156900000000, 0.0003134500000000, -0.0012714600000000 ] - [ -0.0000785800000000, 0.0001321300000000, 0.0004925800000000 ] - [ 0.0014839500000000, 0.0002038500000000, -0.0007603200000000 ] - [ 0.0001262900000000, -0.0002735200000000, -0.0001206200000000 ] - [ 0.0002256400000000, 0.0001783200000000, -0.0001517000000000 ] - [ -0.0005930600000000, 0.0001231900000000, 0.0001478100000000 ] - [ 0.0018309400000000, -0.0009998800000000, 0.0018946700000000 ] - [ -0.0001499400000000, -0.0002982300000000, -0.0006944300000000 ] - [ 0.0001299600000000, 0.0002783500000000, -0.0006899700000000 ] - [ -0.0003198100000000, 0.0003494800000000, 0.0005206400000000 ] - [ -0.0019560900000000, 0.0009199700000000, -0.0011772900000000 ] - [ 0.0006764200000000, -0.0003884400000000, 0.0006984700000000 ] - [ 0.0004666800000000, -0.0003248400000000, -0.0003629200000000 ] - [ 0.0015948400000000, 0.0020408200000000, -0.0000387400000000 ] - [ 0.0022983300000000, 0.0005690500000000, -0.0000250200000000 ] - [ 0.0004403300000000, 0.0004947600000000, -0.0006992800000000 ] - [ 0.0003212300000000, -0.0002766000000000, -0.0001859300000000 ] - [ -0.0010898400000000, -0.0000956800000000, -0.0002549100000000 ]- atom: 13 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0000988500000000, 0.0002897300000000, -0.0001518000000000 ] - [ -0.0001599200000000, -0.0001114400000000, 0.0000359000000000 ] - [ -0.0000059200000000, -0.0001382700000000, 0.0002062000000000 ] - [ 0.0080168300000000, -0.0001559300000000, 0.0036926800000000 ] - [ -0.0000148700000000, 0.0004111100000000, 0.0003345100000000 ] - [ 0.0000307900000000, 0.0000714700000000, -0.0009075500000000 ] - [ 0.0000194200000000, 0.0002098100000000, -0.0005201200000000 ] - [ -0.0001829500000000, -0.0002698000000000, 0.0009188200000000 ] - [ 0.0003218300000000, -0.0002837900000000, 0.0011616500000000 ] - [ -0.0001994100000000, -0.0004338800000000, 0.0000367300000000 ] - [ -0.0002509500000000, 0.0009594500000000, 0.0000574700000000 ] - [ 0.0006999900000000, 0.0000750200000000, -0.0001045300000000 ] - [ -0.1262133600000000, 0.0063730000000000, -0.0074391400000000 ] - [ 0.0000453700000000, 0.0003316600000000, -0.0003850600000000 ] - [ 0.0000751800000000, -0.0002747200000000, -0.0001395700000000 ] - [ -0.0004725900000000, 0.0000124700000000, 0.0001021000000000 ] - [ -0.0006132100000000, -0.0002680000000000, -0.0001393000000000 ] - [ 0.0006912000000000, -0.0001072600000000, -0.0002132700000000 ] - [ 0.0006864500000000, 0.0001414500000000, -0.0000563300000000 ] - [ 0.0027473200000000, 0.0022314400000000, 0.0034074800000000 ] - [ -0.0003469500000000, -0.0006642900000000, 0.0007015500000000 ] - [ 0.0003102600000000, -0.0006379200000000, -0.0004070900000000 ] - [ 0.0003299400000000, 0.0006473300000000, -0.0006398200000000 ] - [ -0.0012818500000000, 0.0002550700000000, 0.0003774100000000 ] - [ 0.0000089900000000, 0.0001204300000000, 0.0004257600000000 ] - [ 0.0001200000000000, 0.0001841800000000, -0.0004636500000000 ] - [ -0.0001997500000000, -0.0002892200000000, -0.0004956100000000 ] - [ 0.0005277400000000, 0.0006907200000000, 0.0008024700000000 ] - [ 0.0006333200000000, -0.0005959200000000, -0.0005648700000000 ] - [ -0.0003594300000000, -0.0003962500000000, 0.0007386300000000 ] - [ -0.0003756500000000, 0.0007304400000000, 0.0004002800000000 ] - [ 0.0001745300000000, 0.0004126900000000, -0.0005830500000000 ] - [ -0.0001136000000000, 0.0000836000000000, 0.0004987700000000 ] - [ 0.0000231300000000, -0.0000586600000000, -0.0000204600000000 ] - [ -0.0003490800000000, -0.0003910700000000, -0.0002821900000000 ] - [ 0.0002471600000000, -0.0000163100000000, 0.0002977700000000 ] - [ -0.0002072400000000, 0.0005189800000000, -0.0007725700000000 ] - [ 0.0001871400000000, 0.0004656200000000, -0.0000365800000000 ] - [ 0.0005572200000000, -0.0004233700000000, 0.0002626000000000 ] - [ -0.0002598600000000, -0.0003854200000000, -0.0000813800000000 ] - [ 0.0008871700000000, 0.0004522500000000, 0.0002390300000000 ] - [ -0.0002374400000000, 0.0006392100000000, -0.0003655200000000 ] - [ 0.0002194300000000, -0.0010175400000000, -0.0004882500000000 ] - [ 0.0001678200000000, -0.0006992700000000, 0.0002969100000000 ] - [ 0.0079270900000000, -0.0022404900000000, -0.0003554000000000 ] - [ -0.0000526100000000, -0.0003542900000000, -0.0003563200000000 ] - [ -0.0004310200000000, 0.0002600700000000, -0.0003491000000000 ] - [ 0.0002699400000000, 0.0008059000000000, 0.0008403800000000 ] - [ 0.0046086400000000, -0.0033199800000000, 0.0069085600000000 ] - [ 0.0000871100000000, 0.0003901900000000, -0.0002422500000000 ] - [ -0.0002747800000000, -0.0007469400000000, -0.0002235800000000 ] - [ -0.0003635400000000, 0.0000142800000000, 0.0000951800000000 ] - [ 0.0104917100000000, 0.0009358900000000, 0.0054354000000000 ] - [ -0.0002843900000000, -0.0001402500000000, -0.0001678600000000 ] - [ -0.0001208600000000, 0.0000322000000000, -0.0000571400000000 ] - [ 0.0004831000000000, -0.0002874700000000, 0.0003279900000000 ] - [ 0.0320589400000000, 0.0179828500000000, -0.0216847700000000 ] - [ -0.0000401600000000, 0.0000476500000000, -0.0002684900000000 ] - [ 0.0001566100000000, -0.0000031400000000, -0.0003332600000000 ] - [ -0.0002602900000000, 0.0003975900000000, -0.0002368100000000 ] - [ 0.0512078400000000, -0.0285984100000000, 0.0104376700000000 ] - [ 0.0001110300000000, -0.0002881400000000, -0.0001713200000000 ] - [ 0.0002574600000000, -0.0001835000000000, -0.0003372400000000 ] - [ -0.0001232500000000, 0.0002125100000000, 0.0002268600000000 ] - [ 0.0106826600000000, 0.0037467200000000, 0.0019267400000000 ] - [ -0.0000773700000000, -0.0002603900000000, -0.0006304300000000 ] - [ -0.0001756200000000, 0.0003070900000000, -0.0006253000000000 ] - [ 0.0001921100000000, 0.0002487400000000, 0.0006543900000000 ] - [ -0.0006481100000000, -0.0000153300000000, -0.0004007200000000 ] - [ -0.0002555900000000, 0.0017246300000000, 0.0011007800000000 ] - [ 0.0003467200000000, -0.0002407300000000, 0.0000474300000000 ] - [ 0.0009837200000000, -0.0000321600000000, 0.0000460000000000 ] - [ -0.0005159900000000, 0.0007886600000000, -0.0012981700000000 ] - [ 0.0004656900000000, 0.0002190300000000, -0.0006046600000000 ] - [ 0.0005548700000000, -0.0002346600000000, -0.0003224400000000 ] - [ -0.0032447000000000, 0.0001430900000000, 0.0008809000000000 ]- atom: 13 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ 0.0001197200000000, 0.0000714300000000, -0.0000751900000000 ] - [ -0.0000585800000000, 0.0004679000000000, 0.0001919000000000 ] - [ -0.0002131300000000, -0.0002200000000000, 0.0000223300000000 ] - [ -0.0076754000000000, -0.0002118200000000, -0.0038366500000000 ] - [ -0.0004913600000000, -0.0001632100000000, 0.0012798800000000 ] - [ 0.0004740300000000, 0.0001706700000000, -0.0007126900000000 ] - [ 0.0004851600000000, -0.0004525100000000, -0.0010937400000000 ] - [ -0.0003246600000000, 0.0000270600000000, 0.0007048800000000 ] - [ -0.0001766600000000, -0.0006805100000000, -0.0010723800000000 ] - [ 0.0000450200000000, -0.0005172900000000, -0.0001101600000000 ] - [ 0.0000923100000000, -0.0000031800000000, -0.0001243400000000 ] - [ -0.0005404000000000, 0.0008772700000000, 0.0001789900000000 ] - [ 0.1257614200000000, -0.0024448400000000, 0.0059526400000000 ] - [ 0.0000546400000000, 0.0003401400000000, -0.0003773000000000 ] - [ 0.0000299600000000, -0.0004002600000000, -0.0006228600000000 ] - [ 0.0003741900000000, -0.0006835800000000, 0.0006604300000000 ] - [ -0.0005825500000000, -0.0001704700000000, 0.0002783400000000 ] - [ 0.0005013300000000, -0.0003302400000000, 0.0000737100000000 ] - [ 0.0005057800000000, 0.0002971800000000, -0.0000809600000000 ] - [ -0.0039325900000000, -0.0017666500000000, -0.0032152300000000 ] - [ -0.0002217500000000, -0.0006647500000000, 0.0005549400000000 ] - [ 0.0002590800000000, -0.0006933700000000, -0.0008546800000000 ] - [ 0.0002370100000000, 0.0006794500000000, -0.0006181200000000 ] - [ 0.0006953400000000, 0.0010610300000000, 0.0008802800000000 ] - [ 0.0002486500000000, 0.0002776300000000, 0.0003453000000000 ] - [ -0.0003742300000000, 0.0002178100000000, -0.0003044600000000 ] - [ -0.0000588400000000, -0.0001102300000000, -0.0002784900000000 ] - [ -0.0002605700000000, -0.0010853100000000, -0.0000235900000000 ] - [ 0.0001885300000000, -0.0002609000000000, -0.0005484800000000 ] - [ -0.0004602800000000, -0.0004526500000000, 0.0003760100000000 ] - [ -0.0004412700000000, 0.0001321900000000, 0.0007099700000000 ] - [ 0.0006473100000000, 0.0004383700000000, -0.0005281800000000 ] - [ 0.0002020700000000, -0.0000037300000000, -0.0006767200000000 ] - [ -0.0001139000000000, 0.0001398500000000, 0.0001992300000000 ] - [ 0.0002547500000000, 0.0003094500000000, 0.0004542100000000 ] - [ -0.0001596700000000, -0.0000638700000000, -0.0004680400000000 ] - [ 0.0000010300000000, 0.0003126700000000, 0.0007418900000000 ] - [ 0.0000210700000000, 0.0003674800000000, 0.0000580700000000 ] - [ -0.0003406600000000, -0.0004113900000000, -0.0002400700000000 ] - [ 0.0000524800000000, -0.0004458300000000, 0.0000617600000000 ] - [ -0.0001918600000000, 0.0008857500000000, 0.0006201000000000 ] - [ -0.0004570000000000, 0.0006956700000000, -0.0004878200000000 ] - [ -0.0009090200000000, -0.0003284500000000, -0.0003695300000000 ] - [ 0.0005248200000000, -0.0006388100000000, 0.0005532900000000 ] - [ -0.0079613500000000, 0.0015958900000000, 0.0010790400000000 ] - [ -0.0000866600000000, -0.0003006300000000, -0.0002938600000000 ] - [ 0.0002914200000000, 0.0003941200000000, -0.0003018500000000 ] - [ -0.0001288800000000, -0.0001525300000000, -0.0001853400000000 ] - [ -0.0049314400000000, 0.0041250000000000, -0.0065099900000000 ] - [ 0.0002328300000000, 0.0003621700000000, -0.0001785600000000 ] - [ 0.0005892500000000, -0.0000121400000000, -0.0001982900000000 ] - [ 0.0000363400000000, -0.0007628600000000, 0.0003237700000000 ] - [ -0.0097556100000000, -0.0012436600000000, -0.0049315200000000 ] - [ -0.0003284500000000, -0.0001071700000000, -0.0000895400000000 ] - [ -0.0004916100000000, 0.0002157000000000, -0.0001996500000000 ] - [ 0.0001280600000000, 0.0005314900000000, -0.0000773500000000 ] - [ -0.0334632400000000, -0.0190217100000000, 0.0235823000000000 ] - [ 0.0000205500000000, 0.0000221600000000, -0.0003004200000000 ] - [ -0.0001770300000000, -0.0000678700000000, -0.0002359000000000 ] - [ 0.0002777700000000, -0.0004716000000000, 0.0008072800000000 ] - [ -0.0496295400000000, 0.0263168000000000, -0.0096409800000000 ] - [ 0.0001230600000000, -0.0002353400000000, -0.0000941000000000 ] - [ -0.0000261500000000, 0.0007106400000000, 0.0000734500000000 ] - [ -0.0001104300000000, 0.0003108800000000, 0.0000394100000000 ] - [ -0.0105692700000000, -0.0047050200000000, -0.0006777000000000 ] - [ -0.0001242000000000, -0.0002945800000000, -0.0006935200000000 ] - [ -0.0000252400000000, 0.0002466700000000, -0.0006982500000000 ] - [ 0.0000100400000000, 0.0003052300000000, 0.0006642400000000 ] - [ 0.0000131000000000, 0.0001560200000000, 0.0003851700000000 ] - [ 0.0008852700000000, -0.0015814500000000, -0.0010835400000000 ] - [ 0.0002852900000000, 0.0001031200000000, -0.0000342900000000 ] - [ -0.0015980200000000, -0.0000964100000000, -0.0000594000000000 ] - [ -0.0001823500000000, -0.0003486000000000, 0.0020727300000000 ] - [ 0.0002340200000000, 0.0002113300000000, -0.0001792800000000 ] - [ 0.0001424900000000, -0.0001987300000000, -0.0004614300000000 ] - [ 0.0025286600000000, -0.0005720600000000, -0.0000811100000000 ]- atom: 13 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001026200000000, 0.0003042800000000, 0.0000100000000000 ] - [ -0.0000069600000000, 0.0001529600000000, -0.0000243600000000 ] - [ 0.0001106900000000, -0.0001143300000000, 0.0001853700000000 ] - [ 0.0001253200000000, -0.0090108100000000, -0.0042887000000000 ] - [ 0.0001066000000000, 0.0006350900000000, 0.0009912500000000 ] - [ 0.0004282800000000, 0.0001101500000000, -0.0007108200000000 ] - [ 0.0003431700000000, 0.0000827500000000, -0.0007326100000000 ] - [ 0.0000257600000000, -0.0007719100000000, 0.0009347000000000 ] - [ -0.0000011300000000, -0.0005908700000000, 0.0012848600000000 ] - [ -0.0001494100000000, -0.0005058100000000, 0.0000699200000000 ] - [ -0.0000658600000000, 0.0003717100000000, -0.0003401500000000 ] - [ 0.0006612700000000, -0.0000315200000000, -0.0002485200000000 ] - [ 0.0035450000000000, -0.1656340900000000, -0.0007605400000000 ] - [ 0.0000540600000000, 0.0003594700000000, -0.0003511600000000 ] - [ 0.0001113700000000, -0.0006188800000000, -0.0002485700000000 ] - [ -0.0003967300000000, -0.0001574000000000, 0.0000872700000000 ] - [ -0.0005778800000000, -0.0001275400000000, 0.0001278200000000 ] - [ 0.0005356800000000, -0.0002958000000000, 0.0000189800000000 ] - [ 0.0006318200000000, 0.0001243500000000, -0.0000722700000000 ] - [ 0.0027258800000000, -0.0000615500000000, 0.0086334600000000 ] - [ -0.0004335900000000, -0.0005356500000000, 0.0005032000000000 ] - [ 0.0005932100000000, 0.0000849900000000, -0.0004561100000000 ] - [ 0.0002764500000000, 0.0005750000000000, -0.0007110700000000 ] - [ 0.0003895000000000, 0.0016967700000000, 0.0004235200000000 ] - [ -0.0001296300000000, 0.0000431700000000, 0.0002886700000000 ] - [ -0.0001075800000000, 0.0001078500000000, -0.0002983300000000 ] - [ -0.0002677100000000, -0.0002461000000000, -0.0003585800000000 ] - [ 0.0000833100000000, 0.0017400300000000, 0.0012832200000000 ] - [ -0.0001017000000000, -0.0003239000000000, -0.0003678200000000 ] - [ -0.0004651400000000, -0.0005141400000000, 0.0004917500000000 ] - [ -0.0004817000000000, 0.0000781500000000, 0.0004393600000000 ] - [ -0.0005033900000000, 0.0003183300000000, -0.0023996900000000 ] - [ -0.0000132700000000, -0.0001898200000000, 0.0003174900000000 ] - [ -0.0001353500000000, -0.0000164400000000, -0.0001919700000000 ] - [ 0.0000022700000000, -0.0001701200000000, 0.0000482000000000 ] - [ -0.0003666700000000, -0.0000790500000000, 0.0001181700000000 ] - [ -0.0002119800000000, 0.0003170600000000, -0.0006415800000000 ] - [ 0.0002532800000000, 0.0004700900000000, 0.0000112600000000 ] - [ 0.0000816300000000, -0.0001795900000000, 0.0002101100000000 ] - [ -0.0001969900000000, -0.0002060800000000, 0.0001093100000000 ] - [ 0.0005496500000000, 0.0010615300000000, 0.0001123800000000 ] - [ -0.0003069900000000, 0.0007174700000000, -0.0004494900000000 ] - [ 0.0000032200000000, -0.0000691500000000, -0.0002609100000000 ] - [ 0.0005031200000000, -0.0005390700000000, 0.0006114500000000 ] - [ -0.0044648500000000, -0.0031202600000000, 0.0046290500000000 ] - [ -0.0000916800000000, -0.0003298000000000, -0.0003535900000000 ] - [ -0.0002609400000000, 0.0002828500000000, -0.0003747800000000 ] - [ 0.0002213500000000, 0.0008206000000000, 0.0012683800000000 ] - [ -0.0038459600000000, 0.0024993200000000, -0.0068904200000000 ] - [ 0.0000734100000000, 0.0003760800000000, -0.0002577700000000 ] - [ 0.0001484800000000, -0.0003875400000000, -0.0001931400000000 ] - [ -0.0002331800000000, 0.0000431700000000, 0.0002353300000000 ] - [ 0.0021766000000000, 0.0133147600000000, 0.0159430600000000 ] - [ -0.0002770200000000, -0.0001343000000000, -0.0001550200000000 ] - [ -0.0002381100000000, 0.0000300800000000, -0.0001313300000000 ] - [ 0.0001497700000000, -0.0000779700000000, 0.0003030900000000 ] - [ 0.0244210100000000, 0.0276737800000000, -0.0207972100000000 ] - [ -0.0000197800000000, 0.0000569000000000, -0.0002926100000000 ] - [ 0.0000332200000000, -0.0000511500000000, -0.0002804700000000 ] - [ 0.0000342000000000, 0.0004724400000000, -0.0001296800000000 ] - [ -0.0337025100000000, 0.0431110700000000, -0.0061679400000000 ] - [ 0.0000855300000000, -0.0002870500000000, -0.0001401900000000 ] - [ -0.0004011700000000, 0.0009196400000000, -0.0002580300000000 ] - [ -0.0001723600000000, 0.0002603700000000, 0.0004231500000000 ] - [ 0.0071135400000000, 0.0837975500000000, 0.0127821700000000 ] - [ -0.0001233500000000, -0.0002811000000000, -0.0007061300000000 ] - [ -0.0000495500000000, 0.0002605900000000, -0.0005827400000000 ] - [ -0.0000346400000000, 0.0002841400000000, 0.0008244900000000 ] - [ 0.0001376100000000, 0.0000997800000000, 0.0009427700000000 ] - [ 0.0007990300000000, 0.0010770900000000, 0.0007935900000000 ] - [ 0.0002519000000000, -0.0003105700000000, 0.0001068500000000 ] - [ 0.0005280800000000, 0.0008397100000000, -0.0000963000000000 ] - [ 0.0004013400000000, -0.0000605000000000, -0.0022649500000000 ] - [ 0.0003690800000000, 0.0003365900000000, -0.0003827500000000 ] - [ 0.0009687500000000, 0.0003834100000000, -0.0000020300000000 ] - [ -0.0013213300000000, -0.0002612900000000, -0.0011933100000000 ]- atom: 13 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001147900000000, 0.0000559900000000, -0.0002349900000000 ] - [ -0.0002166600000000, 0.0002078800000000, 0.0002612000000000 ] - [ -0.0003334600000000, -0.0002441200000000, 0.0000415700000000 ] - [ 0.0000740400000000, 0.0087103700000000, 0.0040865100000000 ] - [ -0.0006151300000000, -0.0003878100000000, 0.0006289700000000 ] - [ 0.0000830700000000, 0.0001331700000000, -0.0009062000000000 ] - [ 0.0001663800000000, -0.0003245500000000, -0.0008848700000000 ] - [ -0.0005341400000000, 0.0005395600000000, 0.0006865300000000 ] - [ 0.0001557600000000, -0.0003392000000000, -0.0012082200000000 ] - [ -0.0000057000000000, -0.0004452500000000, -0.0001434700000000 ] - [ -0.0000921200000000, 0.0005785200000000, 0.0002717200000000 ] - [ -0.0005015100000000, 0.0009831800000000, 0.0003170000000000 ] - [ -0.0052585800000000, 0.1625277800000000, -0.0008873000000000 ] - [ 0.0000457400000000, 0.0003121100000000, -0.0004099300000000 ] - [ -0.0000133900000000, -0.0000558200000000, -0.0005185000000000 ] - [ 0.0002976500000000, -0.0005154700000000, 0.0006774300000000 ] - [ -0.0006144000000000, -0.0003091900000000, 0.0000078800000000 ] - [ 0.0006577500000000, -0.0001441000000000, -0.0001586200000000 ] - [ 0.0005593000000000, 0.0003134700000000, -0.0000675100000000 ] - [ -0.0038737000000000, 0.0004901800000000, -0.0084086900000000 ] - [ -0.0001314800000000, -0.0007904000000000, 0.0007534600000000 ] - [ -0.0000223100000000, -0.0014075800000000, -0.0008116000000000 ] - [ 0.0002912200000000, 0.0007515300000000, -0.0005458200000000 ] - [ -0.0009881600000000, -0.0003838200000000, 0.0008308200000000 ] - [ 0.0003863200000000, 0.0003564900000000, 0.0004819100000000 ] - [ -0.0001520100000000, 0.0002981300000000, -0.0004739900000000 ] - [ 0.0000112900000000, -0.0001526600000000, -0.0004119900000000 ] - [ 0.0001637900000000, -0.0021549800000000, -0.0005228300000000 ] - [ 0.0009229500000000, -0.0005317100000000, -0.0007463300000000 ] - [ -0.0003560400000000, -0.0003364700000000, 0.0006198500000000 ] - [ -0.0003370400000000, 0.0007932400000000, 0.0006721700000000 ] - [ 0.0013132400000000, 0.0005261700000000, 0.0012642000000000 ] - [ 0.0001040600000000, 0.0002711100000000, -0.0004915700000000 ] - [ 0.0000476500000000, 0.0000962500000000, 0.0003764700000000 ] - [ -0.0000962400000000, 0.0000864800000000, 0.0001274700000000 ] - [ 0.0004606700000000, -0.0000009600000000, -0.0002887200000000 ] - [ -0.0000031500000000, 0.0005156600000000, 0.0006189100000000 ] - [ -0.0000452200000000, 0.0003633400000000, 0.0000102300000000 ] - [ 0.0001299200000000, -0.0006567300000000, -0.0001904800000000 ] - [ -0.0000178500000000, -0.0006299400000000, -0.0001317300000000 ] - [ 0.0001473500000000, 0.0002755300000000, 0.0007464600000000 ] - [ -0.0003899600000000, 0.0006139700000000, -0.0004053300000000 ] - [ -0.0006908100000000, -0.0012706100000000, -0.0005978700000000 ] - [ 0.0001868400000000, -0.0007980600000000, 0.0002407400000000 ] - [ 0.0045731800000000, 0.0024798000000000, -0.0040216700000000 ] - [ -0.0000475400000000, -0.0003255800000000, -0.0002967500000000 ] - [ 0.0001256200000000, 0.0003709300000000, -0.0002761200000000 ] - [ -0.0000779300000000, -0.0001655100000000, -0.0006043500000000 ] - [ 0.0034499000000000, -0.0017310900000000, 0.0072756100000000 ] - [ 0.0002465200000000, 0.0003754700000000, -0.0001627300000000 ] - [ 0.0001699100000000, -0.0003677600000000, -0.0002266300000000 ] - [ -0.0000903400000000, -0.0007934900000000, 0.0001832100000000 ] - [ -0.0014350100000000, -0.0134341800000000, -0.0152786300000000 ] - [ -0.0003356900000000, -0.0001129300000000, -0.0001020100000000 ] - [ -0.0003771000000000, 0.0002175400000000, -0.0001271800000000 ] - [ 0.0004577700000000, 0.0003236000000000, -0.0000514500000000 ] - [ -0.0248564400000000, -0.0277320200000000, 0.0218675600000000 ] - [ 0.0000007800000000, 0.0000139900000000, -0.0002769000000000 ] - [ -0.0000557400000000, -0.0000205600000000, -0.0002871000000000 ] - [ -0.0000170800000000, -0.0005420600000000, 0.0006968700000000 ] - [ 0.0348220000000000, -0.0444340800000000, 0.0067369000000000 ] - [ 0.0001494200000000, -0.0002372800000000, -0.0001242700000000 ] - [ 0.0006466000000000, -0.0003879100000000, -0.0000003500000000 ] - [ -0.0000609000000000, 0.0002646600000000, -0.0001544900000000 ] - [ -0.0061882600000000, -0.0798555500000000, -0.0102681600000000 ] - [ -0.0000782400000000, -0.0002745000000000, -0.0006180300000000 ] - [ -0.0001498700000000, 0.0002914100000000, -0.0007427400000000 ] - [ 0.0002370000000000, 0.0002713200000000, 0.0004998200000000 ] - [ -0.0007653600000000, 0.0000424100000000, -0.0009478500000000 ] - [ -0.0001653800000000, -0.0009395800000000, -0.0007748900000000 ] - [ 0.0003828500000000, 0.0001771200000000, -0.0000947100000000 ] - [ -0.0011505800000000, -0.0009822500000000, 0.0000805900000000 ] - [ -0.0011046400000000, 0.0004866100000000, 0.0030391800000000 ] - [ 0.0003270500000000, 0.0000919800000000, -0.0003975100000000 ] - [ -0.0002775900000000, -0.0008118600000000, -0.0007868300000000 ] - [ 0.0006143600000000, -0.0001793700000000, 0.0019666800000000 ]- atom: 13 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0001248100000000, 0.0000156900000000, -0.0001623400000000 ] - [ 0.0000805000000000, 0.0001752300000000, -0.0004605700000000 ] - [ -0.0000424400000000, -0.0002072800000000, 0.0001729700000000 ] - [ 0.0013035900000000, -0.0015257300000000, 0.0022618100000000 ] - [ -0.0002541400000000, 0.0003041100000000, 0.0014454300000000 ] - [ 0.0001473100000000, 0.0001823400000000, -0.0008886900000000 ] - [ 0.0002848800000000, -0.0003674500000000, -0.0007766600000000 ] - [ 0.0001553600000000, -0.0009250500000000, 0.0007251900000000 ] - [ 0.0013382400000000, 0.0007191200000000, -0.0030291200000000 ] - [ 0.0003055900000000, -0.0006471200000000, -0.0000251200000000 ] - [ 0.0001070600000000, 0.0001180100000000, -0.0006628300000000 ] - [ -0.0001801600000000, 0.0008208000000000, 0.0006228700000000 ] - [ 0.0252416100000000, 0.0000531100000000, -0.1362519400000000 ] - [ 0.0000476100000000, 0.0003082400000000, -0.0004316900000000 ] - [ 0.0002807900000000, -0.0002207600000000, -0.0003020700000000 ] - [ -0.0002216800000000, -0.0001322200000000, 0.0009806700000000 ] - [ -0.0005957600000000, -0.0002059600000000, -0.0002003000000000 ] - [ 0.0004628200000000, -0.0001336200000000, 0.0001437100000000 ] - [ 0.0006106000000000, 0.0003031800000000, 0.0000457000000000 ] - [ 0.0030960300000000, 0.0035476700000000, 0.0045844200000000 ] - [ -0.0001717000000000, -0.0006299400000000, 0.0006844500000000 ] - [ 0.0004723700000000, -0.0006114400000000, -0.0006195500000000 ] - [ 0.0001337900000000, 0.0006745300000000, -0.0007389800000000 ] - [ -0.0003217400000000, 0.0003432100000000, 0.0005871000000000 ] - [ 0.0003787800000000, 0.0002310800000000, 0.0004450700000000 ] - [ -0.0000360700000000, -0.0000062200000000, -0.0001352300000000 ] - [ -0.0000971700000000, -0.0001895000000000, -0.0004815400000000 ] - [ 0.0007371700000000, 0.0015748600000000, 0.0016226700000000 ] - [ 0.0002678900000000, -0.0005410700000000, -0.0004456600000000 ] - [ -0.0003128000000000, -0.0003969800000000, 0.0005290000000000 ] - [ -0.0005488400000000, -0.0002869100000000, 0.0007927100000000 ] - [ 0.0005989200000000, 0.0001660700000000, -0.0003888000000000 ] - [ -0.0000638600000000, -0.0001104700000000, -0.0001705200000000 ] - [ -0.0004770100000000, 0.0001020300000000, -0.0002096400000000 ] - [ 0.0004235300000000, 0.0001720500000000, 0.0004944300000000 ] - [ -0.0000129100000000, -0.0000276300000000, -0.0002589900000000 ] - [ -0.0016456000000000, 0.0000014600000000, 0.0008739500000000 ] - [ 0.0000352100000000, 0.0004634000000000, 0.0000477000000000 ] - [ -0.0001317100000000, -0.0002602700000000, -0.0001722400000000 ] - [ 0.0003135200000000, -0.0001670400000000, -0.0000117900000000 ] - [ -0.0007146900000000, 0.0006902700000000, 0.0006779200000000 ] - [ -0.0002853600000000, 0.0008246600000000, -0.0003939100000000 ] - [ -0.0007164500000000, 0.0003955200000000, -0.0001210500000000 ] - [ 0.0005781300000000, -0.0007872000000000, 0.0005299000000000 ] - [ -0.0005417500000000, 0.0009322700000000, -0.0005509400000000 ] - [ -0.0000691400000000, -0.0002545800000000, -0.0002542100000000 ] - [ -0.0002049400000000, 0.0003299000000000, -0.0003142300000000 ] - [ 0.0006567700000000, 0.0001733400000000, 0.0004765500000000 ] - [ 0.0017542500000000, -0.0022631600000000, -0.0012786800000000 ] - [ 0.0001849600000000, 0.0004232400000000, -0.0002128600000000 ] - [ 0.0005456200000000, 0.0001820000000000, -0.0002310800000000 ] - [ -0.0000821200000000, -0.0005701600000000, 0.0000899700000000 ] - [ 0.0059341600000000, 0.0103049200000000, 0.0759835000000000 ] - [ -0.0003539000000000, -0.0001130100000000, -0.0001225400000000 ] - [ -0.0003497400000000, 0.0002082100000000, -0.0000838300000000 ] - [ 0.0003416300000000, 0.0001596300000000, -0.0001763300000000 ] - [ -0.0338773800000000, -0.0221609600000000, 0.0363609000000000 ] - [ -0.0000427900000000, -0.0000073800000000, -0.0003358000000000 ] - [ 0.0000119400000000, -0.0000435200000000, -0.0002465600000000 ] - [ 0.0000203000000000, -0.0001742300000000, -0.0002185600000000 ] - [ -0.0038153100000000, 0.0036407000000000, 0.0078293400000000 ] - [ 0.0000462400000000, -0.0002453800000000, -0.0001671200000000 ] - [ -0.0005593000000000, 0.0001191600000000, -0.0003160500000000 ] - [ 0.0000310400000000, 0.0002564800000000, 0.0000584400000000 ] - [ -0.0002102900000000, 0.0083289500000000, 0.0125358800000000 ] - [ -0.0001332800000000, -0.0002467000000000, -0.0007118200000000 ] - [ -0.0001833300000000, 0.0004647900000000, -0.0006603200000000 ] - [ 0.0002585000000000, 0.0002380000000000, 0.0006742600000000 ] - [ 0.0004976200000000, -0.0001659100000000, 0.0007554900000000 ] - [ 0.0014237100000000, 0.0007694100000000, -0.0022213700000000 ] - [ 0.0001984300000000, -0.0002982900000000, 0.0004058200000000 ] - [ -0.0018401300000000, -0.0004418900000000, 0.0002772500000000 ] - [ -0.0024276600000000, -0.0024085000000000, 0.0002902500000000 ] - [ 0.0003496000000000, 0.0003337900000000, -0.0005101300000000 ] - [ 0.0004177400000000, -0.0003737400000000, -0.0000103500000000 ] - [ 0.0013225500000000, -0.0009041200000000, 0.0019567100000000 ]- atom: 13 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ 0.0000936800000000, 0.0003415900000000, -0.0000668300000000 ] - [ -0.0002993300000000, 0.0001829700000000, 0.0006878300000000 ] - [ -0.0001783700000000, -0.0001514100000000, 0.0000546800000000 ] - [ -0.0010692200000000, 0.0011698300000000, -0.0025197700000000 ] - [ -0.0002584700000000, -0.0000697900000000, 0.0001663800000000 ] - [ 0.0003609800000000, 0.0000599900000000, -0.0007316900000000 ] - [ 0.0002215300000000, 0.0001254700000000, -0.0008387400000000 ] - [ -0.0006609200000000, 0.0006902800000000, 0.0008970100000000 ] - [ -0.0011435000000000, -0.0016610200000000, 0.0031194900000000 ] - [ -0.0004588800000000, -0.0003039500000000, -0.0000490800000000 ] - [ -0.0002634400000000, 0.0008356900000000, 0.0005969700000000 ] - [ 0.0003404200000000, 0.0001392300000000, -0.0005432400000000 ] - [ -0.0224508600000000, 0.0019992100000000, 0.1404270800000000 ] - [ 0.0000526500000000, 0.0003633400000000, -0.0003316800000000 ] - [ -0.0001774200000000, -0.0004532500000000, -0.0004606100000000 ] - [ 0.0001226400000000, -0.0005401700000000, -0.0002132900000000 ] - [ -0.0006015800000000, -0.0002316500000000, 0.0003375800000000 ] - [ 0.0007291300000000, -0.0003045300000000, -0.0002842700000000 ] - [ 0.0005814400000000, 0.0001352300000000, -0.0001828800000000 ] - [ -0.0042449800000000, -0.0030818300000000, -0.0044210800000000 ] - [ -0.0003940900000000, -0.0006975200000000, 0.0005770300000000 ] - [ 0.0000961700000000, -0.0007251500000000, -0.0006415600000000 ] - [ 0.0004329200000000, 0.0006524900000000, -0.0005184500000000 ] - [ -0.0002469800000000, 0.0009854300000000, 0.0006680300000000 ] - [ -0.0001199800000000, 0.0001714400000000, 0.0003276400000000 ] - [ -0.0002224900000000, 0.0004097700000000, -0.0006326600000000 ] - [ -0.0001598400000000, -0.0002100400000000, -0.0002898400000000 ] - [ -0.0004914800000000, -0.0019852000000000, -0.0008648200000000 ] - [ 0.0005541200000000, -0.0003093400000000, -0.0006648800000000 ] - [ -0.0005070500000000, -0.0004525200000000, 0.0005840000000000 ] - [ -0.0002739500000000, 0.0011495500000000, 0.0003196500000000 ] - [ 0.0002185600000000, 0.0006855300000000, -0.0007264400000000 ] - [ 0.0001490000000000, 0.0001937600000000, -0.0000195500000000 ] - [ 0.0003846700000000, -0.0000184000000000, 0.0003917900000000 ] - [ -0.0005169500000000, -0.0002537600000000, -0.0003223600000000 ] - [ 0.0000979000000000, -0.0000508700000000, 0.0000801900000000 ] - [ 0.0014620100000000, 0.0008268400000000, -0.0008833700000000 ] - [ 0.0001717300000000, 0.0003712000000000, -0.0000244500000000 ] - [ 0.0003428300000000, -0.0005759700000000, 0.0001916300000000 ] - [ -0.0005251000000000, -0.0006660600000000, -0.0000100500000000 ] - [ 0.0014167100000000, 0.0006388600000000, 0.0001865400000000 ] - [ -0.0004105300000000, 0.0005070200000000, -0.0004598700000000 ] - [ 0.0000273200000000, -0.0017341500000000, -0.0007373700000000 ] - [ 0.0001154300000000, -0.0005535700000000, 0.0003260800000000 ] - [ 0.0006165200000000, -0.0015864400000000, 0.0012319700000000 ] - [ -0.0000702700000000, -0.0004002400000000, -0.0003953400000000 ] - [ 0.0000693500000000, 0.0003249900000000, -0.0003378100000000 ] - [ -0.0005053600000000, 0.0004803100000000, 0.0001745300000000 ] - [ -0.0021388500000000, 0.0030786000000000, 0.0016691800000000 ] - [ 0.0001363800000000, 0.0003295200000000, -0.0002063400000000 ] - [ -0.0002289400000000, -0.0009388500000000, -0.0001911800000000 ] - [ -0.0002468100000000, -0.0001780400000000, 0.0003299000000000 ] - [ -0.0061373500000000, -0.0109729900000000, -0.0797905700000000 ] - [ -0.0002595700000000, -0.0001345300000000, -0.0001339300000000 ] - [ -0.0002637300000000, 0.0000398800000000, -0.0001735700000000 ] - [ 0.0002675600000000, 0.0000836400000000, 0.0004231400000000 ] - [ 0.0323136700000000, 0.0212249600000000, -0.0348191300000000 ] - [ 0.0000231300000000, 0.0000767500000000, -0.0002324100000000 ] - [ -0.0000324200000000, -0.0000262000000000, -0.0003233700000000 ] - [ -0.0000116500000000, 0.0000988700000000, 0.0007831700000000 ] - [ 0.0032048800000000, -0.0039445700000000, -0.0077008600000000 ] - [ 0.0001885000000000, -0.0002786400000000, -0.0000975200000000 ] - [ 0.0007905600000000, 0.0004087100000000, 0.0000528800000000 ] - [ -0.0002615300000000, 0.0002683700000000, 0.0002090600000000 ] - [ 0.0003176000000000, -0.0091311800000000, -0.0114010600000000 ] - [ -0.0000687900000000, -0.0003087600000000, -0.0006123200000000 ] - [ -0.0000171600000000, 0.0000886000000000, -0.0006624900000000 ] - [ -0.0000559800000000, 0.0003176000000000, 0.0006470100000000 ] - [ -0.0011251500000000, 0.0003063100000000, -0.0007801700000000 ] - [ -0.0007838400000000, -0.0006459700000000, 0.0022394600000000 ] - [ 0.0004346800000000, 0.0001594900000000, -0.0003927100000000 ] - [ 0.0012174500000000, 0.0003071400000000, -0.0002858400000000 ] - [ 0.0017348700000000, 0.0028469400000000, 0.0004914100000000 ] - [ 0.0003481000000000, 0.0000972300000000, -0.0002737900000000 ] - [ 0.0002796000000000, -0.0000589800000000, -0.0007730800000000 ] - [ -0.0020318600000000, 0.0004629000000000, -0.0011689500000000 ]- atom: 17 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0263129900000000, 0.0200318900000000, -0.0189206000000000 ] - [ -0.0000802600000000, 0.0002489900000000, 0.0000022300000000 ] - [ -0.0001414100000000, -0.0001327900000000, 0.0003680500000000 ] - [ -0.0001299200000000, -0.0007691400000000, 0.0003617400000000 ] - [ 0.0005624700000000, 0.0008364200000000, -0.0002161000000000 ] - [ 0.0003188800000000, 0.0002463300000000, -0.0011667100000000 ] - [ 0.0000660800000000, -0.0001095400000000, -0.0007567400000000 ] - [ -0.0006268600000000, 0.0021866400000000, 0.0009009800000000 ] - [ 0.0000999300000000, -0.0008945800000000, -0.0000678700000000 ] - [ -0.0000292100000000, -0.0004362900000000, 0.0000465200000000 ] - [ -0.0001435800000000, 0.0004536500000000, -0.0000317300000000 ] - [ -0.0004002600000000, 0.0005821400000000, 0.0001097100000000 ] - [ -0.0000673400000000, 0.0003540500000000, 0.0003799400000000 ] - [ 0.0001446000000000, 0.0003961600000000, -0.0004954400000000 ] - [ 0.0001399800000000, -0.0002996800000000, -0.0003428600000000 ] - [ 0.0032691200000000, -0.0036970500000000, 0.0049624800000000 ] - [ -0.0778353400000000, -0.0256634300000000, -0.0094054400000000 ] - [ 0.0002787700000000, -0.0007085700000000, -0.0000332500000000 ] - [ 0.0006820800000000, 0.0001763100000000, 0.0000285700000000 ] - [ -0.0000861400000000, 0.0005037800000000, 0.0002545200000000 ] - [ 0.0054282600000000, 0.0062059800000000, -0.0053600200000000 ] - [ 0.0003648100000000, -0.0005303800000000, -0.0008052300000000 ] - [ 0.0001502600000000, 0.0006982300000000, -0.0007502800000000 ] - [ -0.0004475300000000, 0.0003431300000000, -0.0002679500000000 ] - [ 0.0048427100000000, 0.0065667200000000, 0.0016062900000000 ] - [ 0.0003665300000000, 0.0012436400000000, -0.0005618300000000 ] - [ -0.0000869400000000, -0.0003240100000000, -0.0004428200000000 ] - [ 0.0002361500000000, -0.0001861700000000, 0.0000303800000000 ] - [ 0.0018185100000000, 0.0001979500000000, -0.0001293500000000 ] - [ -0.0003443600000000, -0.0004772200000000, 0.0005162400000000 ] - [ -0.0004648100000000, 0.0003791600000000, 0.0006249500000000 ] - [ 0.0017608700000000, -0.0020535600000000, -0.0015590700000000 ] - [ 0.0002260100000000, -0.0000323500000000, -0.0001601900000000 ] - [ -0.0000396100000000, 0.0000580500000000, 0.0002196100000000 ] - [ 0.0001300200000000, -0.0000957400000000, 0.0001292800000000 ] - [ 0.0023038000000000, -0.0005383400000000, -0.0011236000000000 ] - [ -0.0004286300000000, 0.0003841500000000, 0.0000279100000000 ] - [ 0.0001226900000000, 0.0005215600000000, -0.0000205000000000 ] - [ 0.0000689000000000, -0.0004464800000000, -0.0000605200000000 ] - [ 0.0001982400000000, -0.0005909800000000, 0.0000214200000000 ] - [ 0.0005243600000000, 0.0007334500000000, 0.0008010600000000 ] - [ -0.0003227600000000, 0.0007175600000000, -0.0004730500000000 ] - [ -0.0003626300000000, -0.0006566200000000, -0.0004269200000000 ] - [ -0.0002382000000000, -0.0007502100000000, -0.0000815000000000 ] - [ 0.0002683600000000, -0.0003438100000000, 0.0008122700000000 ] - [ -0.0000858200000000, -0.0003244100000000, -0.0002856200000000 ] - [ -0.0000742800000000, 0.0003783700000000, -0.0003179500000000 ] - [ 0.0005186100000000, 0.0000513300000000, 0.0001959700000000 ] - [ 0.0000312400000000, 0.0006406800000000, 0.0000217900000000 ] - [ 0.0002029600000000, 0.0003505600000000, -0.0002391500000000 ] - [ 0.0001416000000000, -0.0003639100000000, -0.0002638200000000 ] - [ 0.0005146000000000, -0.0006868400000000, 0.0018505000000000 ] - [ 0.0007528700000000, -0.0006401100000000, -0.0000109900000000 ] - [ -0.0002465900000000, -0.0001049500000000, -0.0001721900000000 ] - [ -0.0002799900000000, 0.0001449400000000, -0.0001050800000000 ] - [ 0.0005251300000000, 0.0012485600000000, -0.0001973200000000 ] - [ 0.0000256000000000, 0.0001162700000000, 0.0001370800000000 ] - [ 0.0000650700000000, -0.0000804900000000, -0.0002753500000000 ] - [ 0.0000353300000000, -0.0001088500000000, -0.0003084900000000 ] - [ -0.0008692300000000, 0.0008848500000000, -0.0003372600000000 ] - [ -0.0000210500000000, -0.0001095400000000, -0.0001183700000000 ] - [ 0.0001584300000000, -0.0002642900000000, -0.0001363200000000 ] - [ 0.0000411400000000, 0.0002196200000000, -0.0000915500000000 ] - [ 0.0001697800000000, -0.0004431700000000, 0.0029934500000000 ] - [ 0.0001681800000000, -0.0002833100000000, 0.0004202200000000 ] - [ -0.0001546400000000, -0.0004743100000000, -0.0006522600000000 ] - [ -0.0000470300000000, 0.0002005300000000, -0.0006151200000000 ] - [ 0.0263552700000000, 0.0035865100000000, 0.0286252500000000 ] - [ -0.0005926800000000, 0.0001112300000000, -0.0003860700000000 ] - [ 0.0002621300000000, 0.0000307500000000, -0.0000592400000000 ] - [ 0.0001411000000000, 0.0000565200000000, 0.0000657100000000 ] - [ -0.0002687300000000, -0.0001402800000000, 0.0005795800000000 ] - [ 0.0006759900000000, -0.0018717200000000, -0.0004781100000000 ] - [ 0.0041758000000000, -0.0057002200000000, -0.0002945200000000 ] - [ 0.0004528400000000, -0.0004761000000000, 0.0000251100000000 ] - [ -0.0011832400000000, -0.0002771800000000, 0.0018855600000000 ]- atom: 17 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ -0.0257199800000000, -0.0188214900000000, 0.0182032600000000 ] - [ -0.0001520200000000, 0.0001069900000000, 0.0002211600000000 ] - [ -0.0000793500000000, -0.0002238900000000, -0.0001380900000000 ] - [ 0.0003432100000000, 0.0004024400000000, -0.0005811200000000 ] - [ -0.0010470700000000, -0.0005880100000000, 0.0018394400000000 ] - [ 0.0001921500000000, -0.0000035600000000, -0.0004412100000000 ] - [ 0.0004409600000000, -0.0001315700000000, -0.0008605300000000 ] - [ 0.0001112400000000, -0.0024069100000000, 0.0007181500000000 ] - [ 0.0000560700000000, -0.0000567600000000, 0.0001381200000000 ] - [ -0.0001241900000000, -0.0005145600000000, -0.0001214600000000 ] - [ -0.0000103900000000, 0.0004979300000000, -0.0000402200000000 ] - [ 0.0005619500000000, 0.0003603700000000, -0.0000457200000000 ] - [ -0.0000359200000000, 0.0003173400000000, 0.0003833700000000 ] - [ -0.0000449100000000, 0.0002748000000000, -0.0002690700000000 ] - [ -0.0000403700000000, -0.0003724100000000, -0.0004179400000000 ] - [ -0.0034032100000000, 0.0029487600000000, -0.0042561400000000 ] - [ 0.0765622000000000, 0.0246156300000000, 0.0110591900000000 ] - [ 0.0009131700000000, 0.0002703800000000, -0.0001044900000000 ] - [ 0.0005105100000000, 0.0002609100000000, -0.0001659200000000 ] - [ -0.0010988100000000, -0.0000630200000000, -0.0001138600000000 ] - [ -0.0059608100000000, -0.0074990200000000, 0.0065890200000000 ] - [ 0.0002038600000000, -0.0008009100000000, -0.0004471900000000 ] - [ 0.0004159600000000, 0.0006317600000000, -0.0005068100000000 ] - [ -0.0001136100000000, 0.0009707700000000, 0.0015099500000000 ] - [ -0.0045357700000000, -0.0060873800000000, -0.0008373100000000 ] - [ -0.0006238400000000, -0.0008688200000000, -0.0001994700000000 ] - [ -0.0001699200000000, -0.0000787400000000, -0.0003267500000000 ] - [ 0.0000232000000000, -0.0002129100000000, 0.0007355800000000 ] - [ -0.0009420600000000, -0.0010311700000000, -0.0009275400000000 ] - [ -0.0004751900000000, -0.0003746200000000, 0.0005948200000000 ] - [ -0.0003548800000000, 0.0004698200000000, 0.0004874600000000 ] - [ -0.0009117500000000, 0.0029287200000000, 0.0003781100000000 ] - [ -0.0001176400000000, 0.0001131800000000, -0.0000103800000000 ] - [ -0.0000507600000000, 0.0000203900000000, -0.0000429700000000 ] - [ -0.0002201600000000, 0.0000154400000000, 0.0000489400000000 ] - [ -0.0021864500000000, 0.0004522300000000, 0.0009399200000000 ] - [ 0.0002103800000000, 0.0004471200000000, -0.0000518300000000 ] - [ 0.0000869500000000, 0.0003121400000000, 0.0000422600000000 ] - [ 0.0001388900000000, -0.0003869200000000, 0.0000806400000000 ] - [ -0.0004041200000000, -0.0002431100000000, -0.0000412600000000 ] - [ 0.0001735500000000, 0.0006022900000000, 0.0000557900000000 ] - [ -0.0003723500000000, 0.0006148500000000, -0.0003796800000000 ] - [ -0.0003310600000000, -0.0006789000000000, -0.0004257900000000 ] - [ 0.0009257200000000, -0.0005831900000000, 0.0009283100000000 ] - [ -0.0001267800000000, -0.0003118000000000, -0.0001578000000000 ] - [ -0.0000549900000000, -0.0003302300000000, -0.0003637400000000 ] - [ -0.0000647500000000, 0.0002761700000000, -0.0003331700000000 ] - [ -0.0003782100000000, 0.0006036400000000, 0.0004551900000000 ] - [ -0.0003558600000000, 0.0001074200000000, 0.0004043900000000 ] - [ 0.0001185600000000, 0.0004027300000000, -0.0001812300000000 ] - [ 0.0001783800000000, -0.0003883900000000, -0.0001570200000000 ] - [ -0.0008521800000000, -0.0000580300000000, -0.0014394900000000 ] - [ -0.0001534500000000, 0.0004071200000000, 0.0002705400000000 ] - [ -0.0003741800000000, -0.0001373000000000, -0.0000829900000000 ] - [ -0.0003320400000000, 0.0001031900000000, -0.0001524200000000 ] - [ 0.0000880500000000, -0.0009789700000000, 0.0004252600000000 ] - [ -0.0000071100000000, -0.0000455900000000, 0.0004316900000000 ] - [ -0.0000831400000000, 0.0001496200000000, -0.0002929700000000 ] - [ -0.0000562600000000, 0.0000384200000000, -0.0002627400000000 ] - [ 0.0009011900000000, -0.0009573800000000, 0.0009121100000000 ] - [ -0.0002079300000000, -0.0004136100000000, 0.0003825600000000 ] - [ 0.0000773300000000, -0.0002609000000000, -0.0001273200000000 ] - [ 0.0001938100000000, 0.0003052400000000, -0.0001747700000000 ] - [ -0.0003706000000000, 0.0009096500000000, -0.0026614900000000 ] - [ 0.0000348000000000, -0.0002733700000000, 0.0009000000000000 ] - [ -0.0000482100000000, -0.0000818300000000, -0.0006691600000000 ] - [ -0.0001536200000000, 0.0003546500000000, -0.0007092400000000 ] - [ -0.0266454300000000, -0.0032354400000000, -0.0282849600000000 ] - [ -0.0000431800000000, 0.0000255700000000, 0.0003675100000000 ] - [ 0.0003736800000000, 0.0001072500000000, 0.0000731500000000 ] - [ 0.0004922200000000, -0.0001961400000000, -0.0000537700000000 ] - [ -0.0003593800000000, 0.0000034900000000, -0.0005843300000000 ] - [ -0.0013891000000000, 0.0023267300000000, 0.0012492400000000 ] - [ -0.0034692100000000, 0.0060583800000000, -0.0004836600000000 ] - [ 0.0002444100000000, 0.0000376200000000, -0.0008036600000000 ] - [ 0.0004797800000000, -0.0001543400000000, -0.0010964100000000 ]- atom: 17 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0173072000000000, 0.0334713700000000, -0.0235074200000000 ] - [ -0.0002346600000000, 0.0002343000000000, 0.0000580200000000 ] - [ -0.0001683900000000, -0.0003723600000000, -0.0000896400000000 ] - [ 0.0002804100000000, 0.0000764500000000, -0.0002502600000000 ] - [ -0.0009544400000000, -0.0002696400000000, 0.0010514200000000 ] - [ 0.0003543600000000, 0.0001223300000000, -0.0007803700000000 ] - [ 0.0006322400000000, -0.0001753800000000, -0.0007853300000000 ] - [ -0.0001025200000000, -0.0006595900000000, 0.0007956500000000 ] - [ -0.0000041300000000, -0.0006399700000000, -0.0000448900000000 ] - [ -0.0000231800000000, -0.0005854800000000, -0.0001471600000000 ] - [ -0.0000545900000000, 0.0004693400000000, 0.0000215800000000 ] - [ -0.0002718100000000, 0.0003190500000000, 0.0006255300000000 ] - [ -0.0000973600000000, 0.0004279900000000, 0.0003843800000000 ] - [ -0.0000604300000000, 0.0002610500000000, -0.0004955900000000 ] - [ -0.0000274600000000, -0.0004299000000000, -0.0003143400000000 ] - [ -0.0020251900000000, -0.0006217100000000, -0.0035064000000000 ] - [ -0.0263783000000000, -0.0834724900000000, 0.0193934900000000 ] - [ 0.0010853300000000, 0.0003406500000000, -0.0002265000000000 ] - [ 0.0005548000000000, 0.0002456500000000, -0.0001083100000000 ] - [ -0.0008806700000000, 0.0000819500000000, -0.0000808300000000 ] - [ 0.0037916000000000, 0.0005908200000000, -0.0042198400000000 ] - [ 0.0002026100000000, -0.0006578500000000, -0.0005141000000000 ] - [ 0.0003630800000000, 0.0007666300000000, -0.0003889900000000 ] - [ 0.0002437800000000, 0.0005761900000000, 0.0012503000000000 ] - [ 0.0047798200000000, 0.0058743000000000, 0.0016023400000000 ] - [ 0.0005110700000000, 0.0010173000000000, -0.0007238800000000 ] - [ -0.0004265300000000, -0.0000229000000000, -0.0004662100000000 ] - [ 0.0000458700000000, -0.0001682000000000, 0.0005423300000000 ] - [ 0.0011578200000000, 0.0008106300000000, 0.0024435600000000 ] - [ -0.0004180900000000, -0.0005033800000000, 0.0006042600000000 ] - [ -0.0003812300000000, 0.0005649200000000, 0.0003625200000000 ] - [ -0.0000139000000000, -0.0012193700000000, 0.0004835700000000 ] - [ 0.0000337900000000, -0.0001486300000000, -0.0002715700000000 ] - [ -0.0002122100000000, 0.0002415500000000, -0.0000122800000000 ] - [ -0.0001532300000000, -0.0000209000000000, -0.0000772100000000 ] - [ -0.0007226700000000, 0.0003041300000000, 0.0000651500000000 ] - [ 0.0001376900000000, 0.0008107000000000, -0.0002435900000000 ] - [ -0.0000102200000000, 0.0005064100000000, -0.0000459800000000 ] - [ 0.0000469000000000, -0.0003289600000000, -0.0000042300000000 ] - [ -0.0003680900000000, -0.0002717500000000, -0.0002244500000000 ] - [ 0.0001169800000000, 0.0006224600000000, 0.0004061700000000 ] - [ -0.0003208300000000, 0.0007867800000000, -0.0003312800000000 ] - [ -0.0003580000000000, -0.0006469500000000, -0.0004542000000000 ] - [ 0.0007069900000000, -0.0008282600000000, 0.0005416400000000 ] - [ 0.0001616700000000, -0.0002169700000000, 0.0004210900000000 ] - [ -0.0000512000000000, -0.0002772000000000, -0.0003150900000000 ] - [ -0.0000206000000000, 0.0002928700000000, -0.0003636800000000 ] - [ -0.0001913000000000, 0.0004094000000000, 0.0001743400000000 ] - [ -0.0001941200000000, 0.0004811300000000, 0.0001696400000000 ] - [ 0.0001387800000000, 0.0005755700000000, -0.0001146600000000 ] - [ 0.0001669800000000, -0.0003751900000000, -0.0002192600000000 ] - [ 0.0015960600000000, -0.0002247500000000, 0.0007461400000000 ] - [ 0.0001791200000000, -0.0003845300000000, 0.0003332900000000 ] - [ -0.0008501600000000, 0.0002853600000000, 0.0000491200000000 ] - [ -0.0002830400000000, 0.0001536600000000, -0.0001599200000000 ] - [ 0.0001151300000000, 0.0020094800000000, -0.0014999800000000 ] - [ -0.0000564900000000, -0.0000215400000000, 0.0002664500000000 ] - [ -0.0000824200000000, 0.0001356400000000, -0.0002231800000000 ] - [ -0.0002187200000000, 0.0000315900000000, -0.0004848100000000 ] - [ 0.0007723000000000, -0.0007287500000000, 0.0004125400000000 ] - [ -0.0001388400000000, -0.0002779700000000, -0.0000135200000000 ] - [ 0.0001321300000000, -0.0005456100000000, 0.0000374500000000 ] - [ 0.0001875900000000, 0.0002939600000000, -0.0002927700000000 ] - [ -0.0006122200000000, 0.0117344500000000, -0.0105722300000000 ] - [ 0.0001347200000000, -0.0003422300000000, 0.0009002500000000 ] - [ -0.0000534500000000, -0.0001468100000000, -0.0004734700000000 ] - [ -0.0001031600000000, 0.0003506500000000, -0.0007186400000000 ] - [ 0.0095932700000000, 0.0133982500000000, 0.0175105500000000 ] - [ -0.0002471500000000, -0.0000505500000000, 0.0001800300000000 ] - [ 0.0004221500000000, 0.0000635600000000, 0.0000218600000000 ] - [ 0.0008034300000000, -0.0005132700000000, 0.0000371300000000 ] - [ -0.0005188800000000, -0.0001249400000000, -0.0001062800000000 ] - [ -0.0040801400000000, 0.0079658700000000, 0.0037970700000000 ] - [ -0.0044130500000000, 0.0085012500000000, -0.0014094000000000 ] - [ 0.0002066800000000, -0.0001188200000000, -0.0005912000000000 ] - [ -0.0001792500000000, 0.0001872200000000, 0.0001840900000000 ]- atom: 17 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0159427200000000, -0.0318959400000000, 0.0221850600000000 ] - [ 0.0000129500000000, 0.0001181800000000, 0.0001690300000000 ] - [ -0.0000595400000000, 0.0000169300000000, 0.0003185800000000 ] - [ -0.0000607200000000, -0.0004307200000000, 0.0000226800000000 ] - [ 0.0004467200000000, 0.0004581700000000, 0.0006037100000000 ] - [ 0.0001541900000000, 0.0001161300000000, -0.0008330000000000 ] - [ -0.0001224300000000, -0.0000652300000000, -0.0008321500000000 ] - [ -0.0004058400000000, 0.0004043700000000, 0.0008204100000000 ] - [ 0.0001606700000000, -0.0003195400000000, 0.0001122200000000 ] - [ -0.0001305100000000, -0.0003654100000000, 0.0000735000000000 ] - [ -0.0000988500000000, 0.0004815700000000, -0.0000953700000000 ] - [ 0.0004275200000000, 0.0006305700000000, -0.0005538300000000 ] - [ 0.0000003500000000, 0.0002461900000000, 0.0003820100000000 ] - [ 0.0001617400000000, 0.0004125700000000, -0.0002649800000000 ] - [ 0.0001284000000000, -0.0002407700000000, -0.0004490700000000 ] - [ 0.0019509500000000, -0.0000687800000000, 0.0042931300000000 ] - [ 0.0240086900000000, 0.0817902000000000, -0.0184416200000000 ] - [ 0.0001056600000000, -0.0007791700000000, 0.0000889900000000 ] - [ 0.0006392400000000, 0.0001887600000000, -0.0000283500000000 ] - [ -0.0003148800000000, 0.0003558200000000, 0.0002180900000000 ] - [ -0.0044234900000000, -0.0020095100000000, 0.0055564800000000 ] - [ 0.0003637300000000, -0.0006712100000000, -0.0007438800000000 ] - [ 0.0002036800000000, 0.0005562000000000, -0.0008705800000000 ] - [ -0.0008075000000000, 0.0007434400000000, 0.0000051300000000 ] - [ -0.0045588200000000, -0.0054616400000000, -0.0008206100000000 ] - [ -0.0007826800000000, -0.0006453200000000, -0.0000350600000000 ] - [ 0.0001675500000000, -0.0003799300000000, -0.0003052500000000 ] - [ 0.0002140700000000, -0.0002319300000000, 0.0002297500000000 ] - [ -0.0002731200000000, -0.0016779000000000, -0.0034754000000000 ] - [ -0.0004024600000000, -0.0003509500000000, 0.0005054800000000 ] - [ -0.0004394900000000, 0.0002857400000000, 0.0007488400000000 ] - [ 0.0008315800000000, 0.0021157100000000, -0.0015987200000000 ] - [ 0.0000525300000000, 0.0002286700000000, 0.0000894800000000 ] - [ 0.0001196500000000, -0.0001590000000000, 0.0001889100000000 ] - [ 0.0000647600000000, -0.0000605500000000, 0.0002565100000000 ] - [ 0.0008022400000000, -0.0003841900000000, -0.0002381100000000 ] - [ -0.0003563700000000, 0.0000378500000000, 0.0002145100000000 ] - [ 0.0002185500000000, 0.0003282200000000, 0.0000657000000000 ] - [ 0.0001612800000000, -0.0005045800000000, 0.0000251800000000 ] - [ 0.0001595400000000, -0.0005610600000000, 0.0002042700000000 ] - [ 0.0005750100000000, 0.0007159400000000, 0.0004418800000000 ] - [ -0.0003745700000000, 0.0005464500000000, -0.0005215700000000 ] - [ -0.0003368100000000, -0.0006888100000000, -0.0003993400000000 ] - [ -0.0000083600000000, -0.0005055700000000, 0.0003138700000000 ] - [ -0.0000212300000000, -0.0004349800000000, 0.0002361000000000 ] - [ -0.0000889400000000, -0.0003780400000000, -0.0003348200000000 ] - [ -0.0001190600000000, 0.0003618300000000, -0.0002863800000000 ] - [ 0.0003340200000000, 0.0002458300000000, 0.0004754400000000 ] - [ -0.0001246700000000, 0.0002792500000000, 0.0002466300000000 ] - [ 0.0001819600000000, 0.0001745900000000, -0.0003050000000000 ] - [ 0.0001532600000000, -0.0003769000000000, -0.0002011200000000 ] - [ -0.0019202600000000, -0.0005288500000000, -0.0003215500000000 ] - [ 0.0004412600000000, 0.0001236100000000, -0.0000790400000000 ] - [ 0.0002394800000000, -0.0005373800000000, -0.0003099000000000 ] - [ -0.0003305300000000, 0.0000929300000000, -0.0000973700000000 ] - [ 0.0005073600000000, -0.0017547600000000, 0.0017621100000000 ] - [ 0.0000745200000000, 0.0000919600000000, 0.0002976900000000 ] - [ 0.0000645900000000, -0.0000670500000000, -0.0003467300000000 ] - [ 0.0002027500000000, -0.0001009500000000, -0.0000817300000000 ] - [ -0.0007604700000000, 0.0006731100000000, 0.0001524200000000 ] - [ -0.0000977600000000, -0.0002464500000000, 0.0002755600000000 ] - [ 0.0001041500000000, 0.0000158800000000, -0.0003006200000000 ] - [ 0.0000469500000000, 0.0002300600000000, 0.0000275300000000 ] - [ 0.0004016400000000, -0.0110269200000000, 0.0106852200000000 ] - [ 0.0000687400000000, -0.0002155400000000, 0.0004251400000000 ] - [ -0.0001487300000000, -0.0004093100000000, -0.0008525600000000 ] - [ -0.0000991500000000, 0.0002051900000000, -0.0006057700000000 ] - [ -0.0094025800000000, -0.0128260400000000, -0.0161663700000000 ] - [ -0.0003649300000000, 0.0001893000000000, -0.0002050400000000 ] - [ 0.0002118400000000, 0.0000713100000000, -0.0000080900000000 ] - [ -0.0001670000000000, 0.0003755900000000, -0.0000228800000000 ] - [ -0.0001202200000000, -0.0000144300000000, 0.0000838400000000 ] - [ 0.0032580700000000, -0.0072641500000000, -0.0028724300000000 ] - [ 0.0052795700000000, -0.0083329500000000, 0.0006837200000000 ] - [ 0.0004897200000000, -0.0003138900000000, -0.0001933500000000 ] - [ -0.0005264400000000, -0.0006217800000000, 0.0006128400000000 ]- atom: 17 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ -0.0214620900000000, -0.0228333300000000, 0.0341940700000000 ] - [ -0.0004075400000000, 0.0000022200000000, -0.0000801300000000 ] - [ -0.0002680200000000, -0.0000840300000000, 0.0003266800000000 ] - [ -0.0002446700000000, -0.0005754800000000, 0.0000864000000000 ] - [ 0.0005984500000000, 0.0019499400000000, -0.0016370200000000 ] - [ 0.0000174200000000, 0.0000728500000000, -0.0007958400000000 ] - [ 0.0001744500000000, -0.0000252800000000, -0.0008010300000000 ] - [ 0.0000329500000000, -0.0026903600000000, 0.0007353200000000 ] - [ 0.0002328000000000, -0.0001617100000000, -0.0000522500000000 ] - [ 0.0000527600000000, -0.0004626600000000, 0.0002769400000000 ] - [ -0.0000947000000000, 0.0004901300000000, -0.0000987300000000 ] - [ 0.0004675800000000, 0.0000760300000000, 0.0002840500000000 ] - [ -0.0002479200000000, 0.0003908500000000, 0.0000619300000000 ] - [ -0.0001115100000000, 0.0002350500000000, -0.0001758800000000 ] - [ 0.0000394100000000, -0.0003468600000000, -0.0002717200000000 ] - [ 0.0023333400000000, -0.0078220200000000, 0.0045495600000000 ] - [ 0.0082689000000000, 0.0235376500000000, -0.0885821000000000 ] - [ 0.0007068800000000, 0.0000518100000000, -0.0001195500000000 ] - [ 0.0006707300000000, 0.0001900400000000, -0.0002367700000000 ] - [ -0.0005328900000000, 0.0002971000000000, -0.0004169800000000 ] - [ -0.0067370200000000, -0.0080420500000000, 0.0062974800000000 ] - [ 0.0004089600000000, -0.0007292100000000, -0.0004206000000000 ] - [ 0.0002289700000000, 0.0007299800000000, -0.0006706000000000 ] - [ -0.0000889000000000, 0.0008398000000000, 0.0011511100000000 ] - [ 0.0041781500000000, 0.0039206800000000, -0.0008916600000000 ] - [ -0.0003690400000000, -0.0005948800000000, 0.0000718000000000 ] - [ 0.0000126000000000, -0.0003769900000000, -0.0004629400000000 ] - [ 0.0002464700000000, -0.0000496800000000, 0.0003022600000000 ] - [ -0.0023543400000000, 0.0013269300000000, -0.0024677800000000 ] - [ -0.0003094700000000, -0.0005972800000000, 0.0005182600000000 ] - [ -0.0004008800000000, 0.0003279200000000, 0.0006133600000000 ] - [ -0.0017378500000000, 0.0032299600000000, 0.0010110700000000 ] - [ 0.0000266900000000, 0.0001837500000000, 0.0000419400000000 ] - [ -0.0003246800000000, 0.0002386500000000, -0.0000626900000000 ] - [ 0.0000524600000000, -0.0000212000000000, 0.0004021900000000 ] - [ -0.0014533200000000, 0.0002993200000000, 0.0020023900000000 ] - [ -0.0006621300000000, -0.0003780100000000, 0.0004259500000000 ] - [ 0.0000472400000000, 0.0005681600000000, -0.0001632800000000 ] - [ 0.0000524100000000, -0.0004360000000000, -0.0000417900000000 ] - [ -0.0003853300000000, -0.0002967000000000, -0.0002450600000000 ] - [ -0.0002013400000000, 0.0007557900000000, 0.0005486000000000 ] - [ -0.0003545100000000, 0.0006741000000000, -0.0003411800000000 ] - [ -0.0004634200000000, -0.0005980000000000, -0.0004903300000000 ] - [ 0.0007082700000000, -0.0006620200000000, 0.0003163700000000 ] - [ 0.0000862900000000, -0.0003951600000000, 0.0004070100000000 ] - [ 0.0000475500000000, -0.0003329600000000, -0.0002948500000000 ] - [ -0.0000527500000000, 0.0003716000000000, -0.0003309900000000 ] - [ 0.0001444100000000, 0.0004980500000000, 0.0003081400000000 ] - [ -0.0001211000000000, -0.0000027300000000, 0.0005758400000000 ] - [ 0.0001668100000000, 0.0003750400000000, -0.0003192700000000 ] - [ 0.0001695900000000, -0.0003278400000000, -0.0001585200000000 ] - [ -0.0011121900000000, -0.0009744800000000, -0.0003750900000000 ] - [ -0.0000692600000000, 0.0003863400000000, 0.0000882900000000 ] - [ -0.0000946400000000, -0.0004560300000000, -0.0001160900000000 ] - [ -0.0003078500000000, 0.0001294000000000, -0.0001147300000000 ] - [ 0.0010454200000000, -0.0000431700000000, 0.0004674200000000 ] - [ -0.0000612300000000, -0.0001240500000000, 0.0005023500000000 ] - [ -0.0000971300000000, 0.0001226200000000, -0.0004106000000000 ] - [ -0.0000372100000000, -0.0002016600000000, -0.0002704000000000 ] - [ -0.0001811800000000, 0.0005140800000000, -0.0003821900000000 ] - [ 0.0001519400000000, -0.0002278200000000, 0.0001393500000000 ] - [ 0.0002804200000000, -0.0002253900000000, -0.0001317700000000 ] - [ 0.0001899100000000, 0.0003456600000000, 0.0000258500000000 ] - [ 0.0023729400000000, -0.0044285700000000, 0.0051862900000000 ] - [ 0.0000927500000000, -0.0002625100000000, 0.0009163400000000 ] - [ -0.0000245400000000, -0.0001528100000000, -0.0008535200000000 ] - [ -0.0001127200000000, 0.0003740700000000, -0.0007390200000000 ] - [ 0.0192290100000000, 0.0088951500000000, 0.0387773200000000 ] - [ -0.0004209600000000, 0.0004351400000000, 0.0005532100000000 ] - [ 0.0004981400000000, -0.0001063800000000, -0.0002392000000000 ] - [ 0.0002750000000000, 0.0001176300000000, 0.0003119800000000 ] - [ 0.0004376400000000, -0.0007563400000000, 0.0009010000000000 ] - [ -0.0017726000000000, 0.0033084000000000, 0.0006348600000000 ] - [ -0.0007530600000000, 0.0004840500000000, -0.0013083800000000 ] - [ 0.0001396700000000, 0.0003874600000000, -0.0004367900000000 ] - [ -0.0004554000000000, -0.0003317600000000, 0.0019943400000000 ]- atom: 17 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ 0.0223421100000000, 0.0243299200000000, -0.0349424200000000 ] - [ 0.0001783300000000, 0.0003556700000000, 0.0003008400000000 ] - [ 0.0000484500000000, -0.0002737700000000, -0.0000980900000000 ] - [ 0.0004601800000000, 0.0002081600000000, -0.0003070300000000 ] - [ -0.0010920800000000, -0.0016881300000000, 0.0032314500000000 ] - [ 0.0004915200000000, 0.0001687200000000, -0.0008106300000000 ] - [ 0.0003330100000000, -0.0002161700000000, -0.0008169800000000 ] - [ -0.0005437200000000, 0.0024833700000000, 0.0008886100000000 ] - [ -0.0000716200000000, -0.0007857800000000, 0.0001241800000000 ] - [ -0.0002056500000000, -0.0004883800000000, -0.0003533300000000 ] - [ -0.0000603000000000, 0.0004606900000000, 0.0000269600000000 ] - [ -0.0003099400000000, 0.0008739500000000, -0.0002217000000000 ] - [ 0.0001486300000000, 0.0002829500000000, 0.0006982300000000 ] - [ 0.0002134900000000, 0.0004367300000000, -0.0005891800000000 ] - [ 0.0000589200000000, -0.0003249400000000, -0.0004878700000000 ] - [ -0.0024866300000000, 0.0071598900000000, -0.0038386200000000 ] - [ -0.0090862800000000, -0.0251866800000000, 0.0903630400000000 ] - [ 0.0004864400000000, -0.0004876400000000, -0.0000178400000000 ] - [ 0.0005216000000000, 0.0002476700000000, 0.0001000200000000 ] - [ -0.0006526000000000, 0.0001415800000000, 0.0005557800000000 ] - [ 0.0062147400000000, 0.0067407100000000, -0.0050628100000000 ] - [ 0.0001593400000000, -0.0006003100000000, -0.0008330000000000 ] - [ 0.0003372400000000, 0.0005971900000000, -0.0005895700000000 ] - [ -0.0004659400000000, 0.0004960200000000, 0.0001270500000000 ] - [ -0.0039521000000000, -0.0035938600000000, 0.0016486700000000 ] - [ 0.0001061000000000, 0.0009756200000000, -0.0008417800000000 ] - [ -0.0002702100000000, -0.0000240200000000, -0.0003071000000000 ] - [ 0.0000133100000000, -0.0003515900000000, 0.0004617500000000 ] - [ 0.0031055800000000, -0.0021294900000000, 0.0013366700000000 ] - [ -0.0005115500000000, -0.0002536100000000, 0.0005927300000000 ] - [ -0.0004195800000000, 0.0005217400000000, 0.0004980300000000 ] - [ 0.0026396200000000, -0.0023419100000000, -0.0021811500000000 ] - [ 0.0000512300000000, -0.0001071900000000, -0.0002192000000000 ] - [ 0.0002308000000000, -0.0001552700000000, 0.0002372000000000 ] - [ -0.0001420800000000, -0.0000585000000000, -0.0002247900000000 ] - [ 0.0015805500000000, -0.0003869700000000, -0.0021985300000000 ] - [ 0.0004335100000000, 0.0011977000000000, -0.0004418300000000 ] - [ 0.0001623700000000, 0.0002661700000000, 0.0001850900000000 ] - [ 0.0001549100000000, -0.0003975900000000, 0.0000610900000000 ] - [ 0.0001806600000000, -0.0005391900000000, 0.0002251800000000 ] - [ 0.0008861700000000, 0.0005864300000000, 0.0003028500000000 ] - [ -0.0003408400000000, 0.0006605300000000, -0.0005117300000000 ] - [ -0.0002314400000000, -0.0007366200000000, -0.0003624600000000 ] - [ -0.0000233800000000, -0.0006719200000000, 0.0005299500000000 ] - [ 0.0000520000000000, -0.0002613800000000, 0.0002452000000000 ] - [ -0.0001889100000000, -0.0003208700000000, -0.0003549800000000 ] - [ -0.0000856200000000, 0.0002837200000000, -0.0003206100000000 ] - [ 0.0000046900000000, 0.0001527800000000, 0.0003410500000000 ] - [ -0.0001982100000000, 0.0007503700000000, -0.0001537600000000 ] - [ 0.0001536100000000, 0.0003775800000000, -0.0001005400000000 ] - [ 0.0001506200000000, -0.0004242200000000, -0.0002626300000000 ] - [ 0.0007837300000000, 0.0002353200000000, 0.0007890900000000 ] - [ 0.0006758000000000, -0.0006274500000000, 0.0001641800000000 ] - [ -0.0005208300000000, 0.0002091400000000, -0.0001400600000000 ] - [ -0.0003040900000000, 0.0001194600000000, -0.0001432300000000 ] - [ -0.0004490900000000, 0.0003062900000000, -0.0002355600000000 ] - [ 0.0000793600000000, 0.0001945100000000, 0.0000647100000000 ] - [ 0.0000797100000000, -0.0000548400000000, -0.0001578400000000 ] - [ 0.0000178600000000, 0.0001296100000000, -0.0002995900000000 ] - [ 0.0001863000000000, -0.0005771600000000, 0.0009509200000000 ] - [ -0.0003848200000000, -0.0002965700000000, 0.0001274900000000 ] - [ -0.0000473900000000, -0.0002971000000000, -0.0001337600000000 ] - [ 0.0000457400000000, 0.0001791900000000, -0.0002902100000000 ] - [ -0.0026084500000000, 0.0049897300000000, -0.0049159400000000 ] - [ 0.0001085600000000, -0.0002931200000000, 0.0004059400000000 ] - [ -0.0001789800000000, -0.0004054000000000, -0.0004681400000000 ] - [ -0.0000881400000000, 0.0001814700000000, -0.0005862400000000 ] - [ -0.0199414800000000, -0.0085135200000000, -0.0383523200000000 ] - [ -0.0002097700000000, -0.0002922600000000, -0.0005829800000000 ] - [ 0.0001408600000000, 0.0002414100000000, 0.0002519900000000 ] - [ 0.0003574500000000, -0.0002589600000000, -0.0002986700000000 ] - [ -0.0010629300000000, 0.0006163200000000, -0.0008902100000000 ] - [ 0.0010572700000000, -0.0028147900000000, 0.0001623400000000 ] - [ 0.0014015200000000, 0.0000091800000000, 0.0005039300000000 ] - [ 0.0005589500000000, -0.0008267800000000, -0.0003402800000000 ] - [ -0.0002581800000000, -0.0001035600000000, -0.0012170500000000 ]- atom: 21 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0290030100000000, -0.0253978300000000, -0.0184021900000000 ] - [ -0.0000582400000000, 0.0001792400000000, 0.0001035300000000 ] - [ -0.0001305000000000, -0.0001267900000000, 0.0001299000000000 ] - [ 0.0004549300000000, -0.0001814600000000, -0.0003963100000000 ] - [ -0.0008661800000000, 0.0011076500000000, 0.0006133800000000 ] - [ 0.0000026800000000, 0.0001743400000000, -0.0005880800000000 ] - [ 0.0001654700000000, -0.0001312800000000, -0.0009189500000000 ] - [ 0.0026251600000000, 0.0030122700000000, -0.0024332700000000 ] - [ -0.0002303200000000, -0.0015567600000000, 0.0004217700000000 ] - [ -0.0001639700000000, -0.0004412400000000, -0.0000516200000000 ] - [ -0.0000765300000000, 0.0005159800000000, -0.0000116400000000 ] - [ 0.0003300800000000, 0.0009190600000000, -0.0000703300000000 ] - [ -0.0001103900000000, 0.0001868500000000, 0.0004815800000000 ] - [ 0.0000751600000000, 0.0000277800000000, -0.0001838200000000 ] - [ 0.0000973000000000, -0.0003433800000000, -0.0005237500000000 ] - [ -0.0010382400000000, -0.0010242100000000, 0.0001009600000000 ] - [ 0.0050606500000000, 0.0038637500000000, -0.0051487100000000 ] - [ 0.0006767700000000, -0.0001392400000000, 0.0000785600000000 ] - [ 0.0004632700000000, 0.0003031500000000, -0.0001550600000000 ] - [ -0.0007607200000000, -0.0003116000000000, 0.0002332900000000 ] - [ -0.0681150500000000, 0.0054248600000000, 0.0408759800000000 ] - [ 0.0003154100000000, -0.0006897100000000, -0.0005565900000000 ] - [ 0.0003704200000000, 0.0005288200000000, -0.0006122600000000 ] - [ -0.0002862500000000, 0.0008602700000000, 0.0005759000000000 ] - [ -0.0016892200000000, 0.0008156700000000, 0.0011334400000000 ] - [ -0.0000580700000000, 0.0000914300000000, -0.0005318800000000 ] - [ -0.0001211400000000, -0.0001889500000000, -0.0003480900000000 ] - [ -0.0002162300000000, -0.0001759000000000, 0.0008601300000000 ] - [ 0.0004160400000000, -0.0004762600000000, -0.0006532900000000 ] - [ -0.0002778700000000, -0.0006346900000000, 0.0004664100000000 ] - [ -0.0004011800000000, 0.0004116000000000, 0.0006606800000000 ] - [ 0.0161547400000000, 0.0199276200000000, -0.0155101100000000 ] - [ 0.0019702200000000, 0.0006457500000000, -0.0038914600000000 ] - [ 0.0000109800000000, -0.0000060600000000, -0.0000184000000000 ] - [ -0.0000888600000000, 0.0000034700000000, 0.0000007000000000 ] - [ 0.0015563500000000, -0.0003133800000000, -0.0021050100000000 ] - [ -0.0000889400000000, 0.0006667600000000, -0.0000939300000000 ] - [ 0.0001958400000000, 0.0003161000000000, -0.0000363200000000 ] - [ 0.0001697200000000, -0.0004349400000000, 0.0000942200000000 ] - [ -0.0008581100000000, -0.0001006700000000, 0.0005421100000000 ] - [ 0.0018207100000000, -0.0013393600000000, 0.0046728100000000 ] - [ -0.0003838400000000, 0.0005962500000000, -0.0004087200000000 ] - [ -0.0002063000000000, -0.0006830300000000, -0.0004007600000000 ] - [ -0.0002734000000000, -0.0007334600000000, -0.0000902300000000 ] - [ 0.0004959000000000, 0.0003026500000000, 0.0009824800000000 ] - [ 0.0000289100000000, -0.0002221500000000, -0.0003945300000000 ] - [ -0.0001357200000000, 0.0003370200000000, -0.0003059700000000 ] - [ 0.0008572400000000, 0.0006060900000000, 0.0003188700000000 ] - [ -0.0000403000000000, 0.0005042800000000, 0.0002550900000000 ] - [ 0.0000285600000000, 0.0003863900000000, -0.0002252900000000 ] - [ 0.0001018600000000, -0.0004501600000000, -0.0001980900000000 ] - [ 0.0002362900000000, -0.0003305200000000, 0.0001988100000000 ] - [ 0.0003611700000000, 0.0000610900000000, 0.0001903100000000 ] - [ -0.0001920700000000, -0.0002124600000000, -0.0001449200000000 ] - [ -0.0003512100000000, 0.0000868200000000, -0.0000782800000000 ] - [ -0.0000610100000000, 0.0000395300000000, -0.0001227600000000 ] - [ 0.0001007300000000, 0.0002036700000000, 0.0005803600000000 ] - [ 0.0000044200000000, -0.0000071500000000, -0.0002807900000000 ] - [ -0.0000516000000000, -0.0000258500000000, -0.0002380000000000 ] - [ -0.0015607100000000, -0.0002826300000000, 0.0005628500000000 ] - [ -0.0000670800000000, -0.0003135800000000, 0.0004656800000000 ] - [ 0.0000237800000000, -0.0003999600000000, -0.0003319400000000 ] - [ 0.0001099900000000, 0.0002789500000000, -0.0001227900000000 ] - [ 0.0094900500000000, -0.0087119200000000, -0.0015753100000000 ] - [ -0.0000885300000000, 0.0000705700000000, 0.0004185200000000 ] - [ 0.0000264900000000, -0.0003541000000000, -0.0008175200000000 ] - [ -0.0001722500000000, 0.0002066700000000, -0.0006596700000000 ] - [ 0.0029750900000000, 0.0009421600000000, 0.0011333100000000 ] - [ -0.0006380200000000, -0.0001751900000000, 0.0001006200000000 ] - [ -0.0001996500000000, 0.0006381100000000, 0.0001170400000000 ] - [ -0.0001271400000000, 0.0001399200000000, -0.0003141400000000 ] - [ 0.0001763500000000, 0.0003945700000000, -0.0008940900000000 ] - [ -0.0003155600000000, -0.0003248800000000, 0.0009827000000000 ] - [ -0.0001909400000000, -0.0001647500000000, 0.0003309900000000 ] - [ 0.0006112900000000, 0.0007344800000000, -0.0010761600000000 ] - [ 0.0031283100000000, 0.0008938300000000, 0.0032381100000000 ]- atom: 21 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ -0.0294956400000000, 0.0267432500000000, 0.0191884000000000 ] - [ -0.0001603000000000, 0.0001805400000000, 0.0001258500000000 ] - [ -0.0000870300000000, -0.0002329900000000, 0.0001021000000000 ] - [ -0.0002295800000000, -0.0001780000000000, 0.0001731300000000 ] - [ 0.0003635400000000, -0.0008685300000000, 0.0010144000000000 ] - [ 0.0005051100000000, 0.0000684700000000, -0.0010307000000000 ] - [ 0.0003440300000000, -0.0001122400000000, -0.0006987400000000 ] - [ -0.0031322700000000, -0.0031720200000000, 0.0040071700000000 ] - [ 0.0003813900000000, 0.0006013600000000, -0.0003557600000000 ] - [ 0.0000099300000000, -0.0005097300000000, -0.0000249800000000 ] - [ -0.0000794400000000, 0.0004349500000000, -0.0000593100000000 ] - [ -0.0001797700000000, 0.0000367300000000, 0.0001454300000000 ] - [ 0.0000145800000000, 0.0004893300000000, 0.0002829600000000 ] - [ 0.0000239700000000, 0.0006440300000000, -0.0005838700000000 ] - [ 0.0000036600000000, -0.0003282700000000, -0.0002380600000000 ] - [ 0.0009386500000000, 0.0003522400000000, 0.0006623900000000 ] - [ -0.0063249400000000, -0.0043240200000000, 0.0053662700000000 ] - [ 0.0005177500000000, -0.0002995700000000, -0.0002185200000000 ] - [ 0.0007292200000000, 0.0001423200000000, 0.0000219400000000 ] - [ -0.0004207000000000, 0.0007432500000000, -0.0000745000000000 ] - [ 0.0683341900000000, -0.0081133000000000, -0.0401320800000000 ] - [ 0.0002499600000000, -0.0006359900000000, -0.0007043700000000 ] - [ 0.0001942400000000, 0.0008007700000000, -0.0006462800000000 ] - [ -0.0002835400000000, 0.0004743900000000, 0.0006847100000000 ] - [ 0.0019519800000000, -0.0004986900000000, -0.0004310600000000 ] - [ -0.0002007400000000, 0.0003100200000000, -0.0002388200000000 ] - [ -0.0001373300000000, -0.0002097800000000, -0.0004228200000000 ] - [ 0.0004732000000000, -0.0002229700000000, -0.0000937000000000 ] - [ 0.0004042400000000, -0.0003741900000000, -0.0004672000000000 ] - [ -0.0005416800000000, -0.0002169800000000, 0.0006459000000000 ] - [ -0.0004189100000000, 0.0004391100000000, 0.0004513700000000 ] - [ -0.0153067600000000, -0.0187216600000000, 0.0140177800000000 ] - [ -0.0018157200000000, -0.0005079300000000, 0.0037137000000000 ] - [ -0.0001008300000000, 0.0000864700000000, 0.0001978100000000 ] - [ -0.0000018500000000, -0.0000833000000000, 0.0001770300000000 ] - [ -0.0014077600000000, 0.0002254600000000, 0.0018781800000000 ] - [ -0.0001212700000000, 0.0001698900000000, 0.0000751400000000 ] - [ 0.0000135600000000, 0.0005161800000000, 0.0000593100000000 ] - [ 0.0000390700000000, -0.0003976100000000, -0.0000731800000000 ] - [ 0.0006603700000000, -0.0007349400000000, -0.0005627500000000 ] - [ -0.0011236300000000, 0.0026294900000000, -0.0037543100000000 ] - [ -0.0003100500000000, 0.0007389100000000, -0.0004437600000000 ] - [ -0.0004863200000000, -0.0006506600000000, -0.0004527800000000 ] - [ 0.0009589800000000, -0.0006034700000000, 0.0009327500000000 ] - [ -0.0003571100000000, -0.0009556600000000, -0.0003290600000000 ] - [ -0.0001701500000000, -0.0004306000000000, -0.0002560700000000 ] - [ -0.0000039400000000, 0.0003184600000000, -0.0003448100000000 ] - [ -0.0007230100000000, 0.0000358300000000, 0.0003324500000000 ] - [ -0.0002790000000000, 0.0002515400000000, 0.0001623200000000 ] - [ 0.0002905500000000, 0.0003670300000000, -0.0001939600000000 ] - [ 0.0002175800000000, -0.0003023900000000, -0.0002240500000000 ] - [ -0.0005509400000000, -0.0004252200000000, 0.0002283800000000 ] - [ 0.0002510000000000, -0.0003142600000000, 0.0000672700000000 ] - [ -0.0004218500000000, -0.0000340600000000, -0.0001113500000000 ] - [ -0.0002606400000000, 0.0001617400000000, -0.0001787700000000 ] - [ 0.0006791900000000, 0.0002063900000000, 0.0003778700000000 ] - [ -0.0000774700000000, -0.0001352300000000, -0.0000115400000000 ] - [ -0.0000176400000000, 0.0000712700000000, -0.0002861800000000 ] - [ 0.0000322900000000, -0.0000443900000000, -0.0003326800000000 ] - [ 0.0015993000000000, 0.0002252700000000, 0.0000068000000000 ] - [ -0.0001683800000000, -0.0002107200000000, -0.0002023500000000 ] - [ 0.0002055000000000, -0.0001204800000000, 0.0000648200000000 ] - [ 0.0001232000000000, 0.0002443400000000, -0.0001435100000000 ] - [ -0.0097699600000000, 0.0093315300000000, 0.0018667500000000 ] - [ 0.0002866900000000, -0.0006236500000000, 0.0008935900000000 ] - [ -0.0002224500000000, -0.0002060000000000, -0.0005009100000000 ] - [ -0.0000287100000000, 0.0003478700000000, -0.0006637500000000 ] - [ -0.0028652800000000, -0.0004118300000000, 0.0001624600000000 ] - [ -0.0000110500000000, 0.0002979800000000, -0.0001366000000000 ] - [ 0.0008287800000000, -0.0004983900000000, -0.0001018100000000 ] - [ 0.0007580200000000, -0.0002783500000000, 0.0003287100000000 ] - [ -0.0008107800000000, -0.0005268800000000, 0.0008802500000000 ] - [ -0.0003889900000000, 0.0007661100000000, -0.0001942200000000 ] - [ 0.0008952000000000, 0.0005962800000000, -0.0011260000000000 ] - [ 0.0000919100000000, -0.0011821000000000, 0.0003048500000000 ] - [ -0.0038774200000000, -0.0013517200000000, -0.0025550600000000 ]- atom: 21 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0221108000000000, 0.0382999300000000, 0.0216487700000000 ] - [ 0.0000859000000000, 0.0000661100000000, 0.0001401000000000 ] - [ -0.0001189300000000, -0.0002594100000000, 0.0003016200000000 ] - [ 0.0001141500000000, 0.0002402000000000, -0.0003913000000000 ] - [ -0.0006660800000000, 0.0008572500000000, -0.0002165200000000 ] - [ 0.0004097100000000, 0.0000847400000000, -0.0010528500000000 ] - [ 0.0003267500000000, -0.0001497600000000, -0.0007850600000000 ] - [ 0.0017996300000000, -0.0070825100000000, -0.0008343600000000 ] - [ 0.0000043700000000, -0.0004808700000000, -0.0003514800000000 ] - [ -0.0001239300000000, -0.0003923300000000, -0.0000665800000000 ] - [ -0.0000922000000000, 0.0004522900000000, -0.0001194500000000 ] - [ 0.0001693700000000, 0.0007013700000000, 0.0002590600000000 ] - [ -0.0000500900000000, 0.0004656200000000, 0.0004156200000000 ] - [ 0.0000224000000000, 0.0010673000000000, -0.0004447400000000 ] - [ 0.0000337600000000, -0.0004245900000000, -0.0003741400000000 ] - [ 0.0003481200000000, 0.0007050500000000, 0.0008119200000000 ] - [ 0.0062867000000000, 0.0011104300000000, -0.0058903500000000 ] - [ 0.0004619500000000, -0.0002141000000000, -0.0000353300000000 ] - [ 0.0006298700000000, 0.0003202200000000, 0.0000045600000000 ] - [ -0.0002735700000000, 0.0001372300000000, -0.0000221200000000 ] - [ 0.0065578700000000, -0.1138292300000000, 0.0009911700000000 ] - [ 0.0003095600000000, -0.0005426500000000, -0.0007019400000000 ] - [ 0.0001482200000000, 0.0007017300000000, -0.0005955800000000 ] - [ -0.0004764900000000, 0.0005842400000000, 0.0006383000000000 ] - [ -0.0018818500000000, 0.0082448600000000, 0.0112545900000000 ] - [ -0.0002234700000000, 0.0003879100000000, -0.0002602000000000 ] - [ -0.0001522300000000, -0.0002104300000000, -0.0004515000000000 ] - [ -0.0002752900000000, -0.0004500800000000, 0.0010386800000000 ] - [ 0.0004115800000000, -0.0005254400000000, -0.0003808200000000 ] - [ -0.0005272000000000, -0.0002384200000000, 0.0005298500000000 ] - [ -0.0005251400000000, 0.0004281000000000, 0.0005139100000000 ] - [ 0.0210459400000000, 0.0628418800000000, -0.0280832400000000 ] - [ -0.0005224000000000, 0.0023305700000000, -0.0015617100000000 ] - [ -0.0000923500000000, 0.0000633000000000, 0.0001714400000000 ] - [ 0.0000426400000000, 0.0000430000000000, 0.0002253200000000 ] - [ -0.0020603500000000, -0.0019197800000000, 0.0020448600000000 ] - [ -0.0002540400000000, 0.0004961900000000, 0.0001280300000000 ] - [ 0.0000709600000000, 0.0004046000000000, 0.0000631300000000 ] - [ 0.0000984300000000, -0.0003762300000000, 0.0000134200000000 ] - [ -0.0009161300000000, -0.0004172000000000, 0.0000687200000000 ] - [ 0.0002378700000000, -0.0002379000000000, 0.0008128500000000 ] - [ -0.0003839900000000, 0.0005750500000000, -0.0003932700000000 ] - [ -0.0004176300000000, -0.0006188800000000, -0.0004871200000000 ] - [ 0.0002276500000000, -0.0008472300000000, 0.0005153400000000 ] - [ -0.0000094600000000, -0.0003588800000000, 0.0001217200000000 ] - [ -0.0000924800000000, -0.0002780700000000, -0.0003623400000000 ] - [ -0.0000683100000000, 0.0003462300000000, -0.0003121200000000 ] - [ -0.0005012400000000, 0.0000961100000000, 0.0005690500000000 ] - [ -0.0001167000000000, 0.0004260800000000, 0.0002296800000000 ] - [ 0.0001974700000000, 0.0003412400000000, -0.0001697700000000 ] - [ 0.0001885500000000, -0.0003329000000000, -0.0001616200000000 ] - [ 0.0000289900000000, -0.0004669900000000, 0.0000875200000000 ] - [ 0.0002354400000000, -0.0003491900000000, 0.0002037300000000 ] - [ -0.0003042700000000, -0.0002796100000000, -0.0000872700000000 ] - [ -0.0003168400000000, 0.0001137100000000, -0.0000970200000000 ] - [ 0.0004438100000000, -0.0001234900000000, 0.0003204300000000 ] - [ 0.0002953300000000, -0.0001524600000000, 0.0005768900000000 ] - [ 0.0002866400000000, 0.0001043600000000, -0.0000557600000000 ] - [ 0.0000160400000000, -0.0000242000000000, -0.0002900600000000 ] - [ 0.0009357900000000, -0.0000160700000000, -0.0002053500000000 ] - [ -0.0000977700000000, -0.0003698200000000, 0.0001772200000000 ] - [ -0.0002586700000000, 0.0000305800000000, -0.0000022500000000 ] - [ 0.0001570000000000, 0.0003525800000000, -0.0000591300000000 ] - [ -0.0097048300000000, 0.0071290100000000, 0.0005637800000000 ] - [ -0.0002505500000000, -0.0003706100000000, 0.0006254800000000 ] - [ -0.0005949200000000, 0.0015267300000000, -0.0005199000000000 ] - [ -0.0001432000000000, 0.0003608600000000, -0.0007384100000000 ] - [ 0.0002458500000000, -0.0004594300000000, 0.0001096700000000 ] - [ 0.0000482300000000, 0.0006020700000000, 0.0003281200000000 ] - [ 0.0002700400000000, -0.0001023000000000, -0.0000978300000000 ] - [ 0.0005620700000000, -0.0000546800000000, 0.0003088100000000 ] - [ -0.0001108100000000, -0.0003285900000000, -0.0002402300000000 ] - [ 0.0003058900000000, 0.0009980500000000, 0.0000884900000000 ] - [ 0.0005587100000000, 0.0000546700000000, -0.0009472700000000 ] - [ 0.0003647800000000, -0.0004672500000000, 0.0001228900000000 ] - [ -0.0002698000000000, -0.0003398500000000, 0.0008212300000000 ]- atom: 21 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0214130500000000, -0.0373348700000000, -0.0210385800000000 ] - [ -0.0003044300000000, 0.0002931700000000, 0.0000881000000000 ] - [ -0.0001026900000000, -0.0000989700000000, -0.0000764500000000 ] - [ 0.0001064100000000, -0.0005989100000000, 0.0001642100000000 ] - [ 0.0001585800000000, -0.0006178500000000, 0.0018372200000000 ] - [ 0.0000990400000000, 0.0001588000000000, -0.0005634500000000 ] - [ 0.0001824600000000, -0.0000928200000000, -0.0008321900000000 ] - [ -0.0022957200000000, 0.0067057800000000, 0.0024367300000000 ] - [ 0.0001511900000000, -0.0004734300000000, 0.0004242900000000 ] - [ -0.0000301300000000, -0.0005585400000000, -0.0000065000000000 ] - [ -0.0000611700000000, 0.0004987800000000, 0.0000464900000000 ] - [ -0.0000153700000000, 0.0002439600000000, -0.0001863900000000 ] - [ -0.0000503900000000, 0.0002109600000000, 0.0003455600000000 ] - [ 0.0000771400000000, -0.0004254800000000, -0.0003140500000000 ] - [ 0.0000652500000000, -0.0002483000000000, -0.0003886900000000 ] - [ -0.0004551500000000, -0.0013755200000000, -0.0000460500000000 ] - [ -0.0074509500000000, -0.0014887700000000, 0.0059642400000000 ] - [ 0.0007322900000000, -0.0002269200000000, -0.0001019600000000 ] - [ 0.0005634300000000, 0.0001095600000000, -0.0001484800000000 ] - [ -0.0009015900000000, 0.0003045400000000, 0.0001776900000000 ] - [ -0.0069695500000000, 0.1105449100000000, 0.0004301300000000 ] - [ 0.0002554900000000, -0.0007835800000000, -0.0005590800000000 ] - [ 0.0004203200000000, 0.0006261000000000, -0.0006621600000000 ] - [ -0.0000907700000000, 0.0007444100000000, 0.0006214500000000 ] - [ 0.0021189300000000, -0.0077745900000000, -0.0103415200000000 ] - [ -0.0000352700000000, 0.0000132700000000, -0.0005108000000000 ] - [ -0.0001065600000000, -0.0001898000000000, -0.0003191800000000 ] - [ 0.0005443400000000, 0.0000588200000000, -0.0002675500000000 ] - [ 0.0004121100000000, -0.0003238900000000, -0.0007381900000000 ] - [ -0.0002927300000000, -0.0006145000000000, 0.0005794000000000 ] - [ -0.0002933500000000, 0.0004220200000000, 0.0006002200000000 ] - [ -0.0193955400000000, -0.0606359200000000, 0.0258236600000000 ] - [ 0.0005858600000000, -0.0022458200000000, 0.0013577900000000 ] - [ 0.0000019400000000, 0.0000170000000000, 0.0000071800000000 ] - [ -0.0001346200000000, -0.0001247400000000, -0.0000478200000000 ] - [ 0.0021077700000000, 0.0018432700000000, -0.0021645900000000 ] - [ 0.0000423700000000, 0.0003400800000000, -0.0001450500000000 ] - [ 0.0001373300000000, 0.0004273900000000, -0.0000416800000000 ] - [ 0.0001096500000000, -0.0004570200000000, 0.0000075400000000 ] - [ 0.0007064300000000, -0.0004011500000000, -0.0000951200000000 ] - [ 0.0004664400000000, 0.0015756700000000, 0.0000495400000000 ] - [ -0.0003113800000000, 0.0007595700000000, -0.0004600100000000 ] - [ -0.0002763000000000, -0.0007169000000000, -0.0003655600000000 ] - [ 0.0004834200000000, -0.0004858700000000, 0.0003323100000000 ] - [ 0.0001506800000000, -0.0002913500000000, 0.0005303100000000 ] - [ -0.0000482100000000, -0.0003740300000000, -0.0002865500000000 ] - [ -0.0000717100000000, 0.0003089500000000, -0.0003383500000000 ] - [ 0.0006315200000000, 0.0005532200000000, 0.0000811000000000 ] - [ -0.0002037900000000, 0.0003256000000000, 0.0001916200000000 ] - [ 0.0001221400000000, 0.0004120400000000, -0.0002528900000000 ] - [ 0.0001312700000000, -0.0004194200000000, -0.0002582000000000 ] - [ -0.0003481300000000, -0.0002827100000000, 0.0003354700000000 ] - [ 0.0003781000000000, 0.0001016800000000, 0.0000505500000000 ] - [ -0.0003104800000000, 0.0000341900000000, -0.0001704300000000 ] - [ -0.0002956200000000, 0.0001347500000000, -0.0001604000000000 ] - [ 0.0001676600000000, 0.0003720200000000, -0.0000665100000000 ] - [ -0.0002795900000000, 0.0002219400000000, -0.0000077100000000 ] - [ -0.0003028000000000, -0.0000361400000000, -0.0005173000000000 ] - [ -0.0000355200000000, -0.0000459600000000, -0.0002786700000000 ] - [ -0.0009039800000000, -0.0000427500000000, 0.0007712200000000 ] - [ -0.0001348500000000, -0.0001540100000000, 0.0000862500000000 ] - [ 0.0004917800000000, -0.0005578000000000, -0.0002583000000000 ] - [ 0.0000771000000000, 0.0001717100000000, -0.0002055300000000 ] - [ 0.0093653500000000, -0.0065645500000000, -0.0002946200000000 ] - [ 0.0004439900000000, -0.0001871200000000, 0.0006883200000000 ] - [ 0.0004069800000000, -0.0021174800000000, -0.0008152200000000 ] - [ -0.0000585800000000, 0.0001952800000000, -0.0005879300000000 ] - [ -0.0000353700000000, 0.0010179200000000, 0.0012306200000000 ] - [ -0.0006810400000000, -0.0004752200000000, -0.0003434700000000 ] - [ 0.0003615400000000, 0.0002449700000000, 0.0001126300000000 ] - [ 0.0000742000000000, -0.0000857500000000, -0.0002942600000000 ] - [ -0.0005212000000000, 0.0001839900000000, 0.0002216400000000 ] - [ -0.0010065500000000, -0.0005659400000000, 0.0007024400000000 ] - [ 0.0001422900000000, 0.0003859300000000, 0.0001707500000000 ] - [ 0.0003323600000000, 0.0000166100000000, -0.0008934800000000 ] - [ -0.0004071400000000, -0.0000844500000000, -0.0000157500000000 ]- atom: 21 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ -0.0251082300000000, 0.0308882100000000, 0.0307128800000000 ] - [ 0.0002064300000000, 0.0001001100000000, 0.0000930100000000 ] - [ -0.0000627400000000, -0.0002660900000000, 0.0002845100000000 ] - [ 0.0003579100000000, -0.0005882300000000, 0.0000619400000000 ] - [ -0.0015035500000000, 0.0019977200000000, -0.0007569800000000 ] - [ 0.0002316400000000, 0.0001932700000000, -0.0008782900000000 ] - [ 0.0002474400000000, -0.0001576100000000, -0.0008395600000000 ] - [ -0.0039636000000000, -0.0032392200000000, 0.0051683200000000 ] - [ 0.0000532200000000, -0.0023589300000000, 0.0004145500000000 ] - [ -0.0000984300000000, -0.0004457700000000, -0.0000114400000000 ] - [ -0.0000600500000000, 0.0004841800000000, -0.0000769800000000 ] - [ -0.0000210300000000, 0.0001109000000000, 0.0002362800000000 ] - [ 0.0000368900000000, 0.0002537700000000, 0.0004313500000000 ] - [ 0.0002594900000000, 0.0002388100000000, -0.0003655300000000 ] - [ 0.0000285500000000, -0.0004152800000000, -0.0004593000000000 ] - [ -0.0000622800000000, 0.0000367400000000, 0.0003402100000000 ] - [ -0.0078117900000000, -0.0059943600000000, 0.0055834800000000 ] - [ 0.0004038900000000, -0.0003509900000000, 0.0000591700000000 ] - [ 0.0005087600000000, 0.0004368000000000, -0.0001145900000000 ] - [ -0.0014043300000000, -0.0002565500000000, 0.0003433700000000 ] - [ 0.0557647200000000, -0.0032965700000000, -0.0774860000000000 ] - [ 0.0003463000000000, -0.0005861300000000, -0.0006721000000000 ] - [ 0.0002782300000000, 0.0007275100000000, -0.0004974300000000 ] - [ -0.0003369000000000, 0.0006134000000000, 0.0005226700000000 ] - [ -0.0020410200000000, 0.0092099000000000, 0.0106689900000000 ] - [ -0.0001321400000000, 0.0002524700000000, -0.0004001800000000 ] - [ -0.0000860800000000, -0.0001736500000000, -0.0003856400000000 ] - [ 0.0005849600000000, -0.0007371100000000, -0.0006346400000000 ] - [ 0.0002725000000000, -0.0006594800000000, -0.0005301800000000 ] - [ -0.0004269700000000, -0.0003857400000000, 0.0005105100000000 ] - [ -0.0004528000000000, 0.0004154300000000, 0.0006569900000000 ] - [ -0.0172011500000000, -0.0296767600000000, 0.0237798600000000 ] - [ -0.0007270100000000, -0.0020854900000000, -0.0024491800000000 ] - [ 0.0000288400000000, -0.0000112400000000, -0.0000021200000000 ] - [ -0.0000258300000000, 0.0001056800000000, 0.0000677200000000 ] - [ -0.0023487100000000, 0.0012090500000000, 0.0024499100000000 ] - [ -0.0005279100000000, 0.0005779600000000, -0.0000625700000000 ] - [ 0.0001484000000000, 0.0003771600000000, 0.0000355500000000 ] - [ 0.0001626000000000, -0.0004006800000000, 0.0000930500000000 ] - [ 0.0006462700000000, -0.0006167300000000, -0.0003227400000000 ] - [ 0.0028451400000000, 0.0003379200000000, 0.0033566400000000 ] - [ -0.0003245000000000, 0.0007114000000000, -0.0004025600000000 ] - [ -0.0003163500000000, -0.0006485400000000, -0.0004763200000000 ] - [ 0.0010270800000000, -0.0006028600000000, 0.0000275000000000 ] - [ 0.0005139900000000, 0.0007203300000000, 0.0013221400000000 ] - [ -0.0001930700000000, -0.0002753300000000, -0.0003529400000000 ] - [ -0.0001191200000000, 0.0003574700000000, -0.0002995900000000 ] - [ 0.0001175000000000, 0.0004210900000000, 0.0002472400000000 ] - [ 0.0001334800000000, 0.0006365300000000, 0.0002462900000000 ] - [ 0.0001192700000000, 0.0003955100000000, -0.0002930600000000 ] - [ 0.0001332300000000, -0.0004039200000000, -0.0001403100000000 ] - [ -0.0003943700000000, -0.0005790000000000, 0.0002865700000000 ] - [ 0.0003043400000000, -0.0003126000000000, 0.0002028900000000 ] - [ -0.0003820500000000, -0.0000059800000000, -0.0001485800000000 ] - [ -0.0003051600000000, 0.0001669100000000, -0.0001044200000000 ] - [ 0.0008024700000000, -0.0000700200000000, 0.0004187200000000 ] - [ 0.0000827400000000, -0.0000158600000000, 0.0007627800000000 ] - [ 0.0002930300000000, -0.0001157200000000, -0.0004327700000000 ] - [ -0.0000649100000000, 0.0000076500000000, -0.0002045600000000 ] - [ 0.0000054100000000, -0.0001140300000000, 0.0002221700000000 ] - [ -0.0000705800000000, -0.0001826100000000, 0.0002291500000000 ] - [ -0.0000491400000000, -0.0000701200000000, -0.0004194800000000 ] - [ 0.0000330800000000, 0.0003332600000000, -0.0000723600000000 ] - [ -0.0014287100000000, 0.0013412200000000, -0.0016282700000000 ] - [ 0.0005595900000000, 0.0000263900000000, 0.0006121100000000 ] - [ -0.0001849600000000, -0.0005190500000000, -0.0006342400000000 ] - [ -0.0001751000000000, 0.0003026700000000, -0.0007474600000000 ] - [ -0.0015675800000000, 0.0002041600000000, 0.0008547700000000 ] - [ -0.0013474300000000, -0.0000824100000000, -0.0004682100000000 ] - [ -0.0002231100000000, 0.0005541300000000, -0.0000009600000000 ] - [ 0.0003120300000000, 0.0000597900000000, 0.0000078200000000 ] - [ 0.0000467500000000, -0.0006161700000000, -0.0006509000000000 ] - [ 0.0004461200000000, 0.0010681700000000, 0.0004354600000000 ] - [ 0.0007848500000000, -0.0002472500000000, -0.0003852800000000 ] - [ 0.0004552900000000, 0.0000055200000000, -0.0001467700000000 ] - [ 0.0019662300000000, 0.0016848800000000, 0.0032079300000000 ]- atom: 21 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ 0.0239979700000000, -0.0291180000000000, -0.0299340900000000 ] - [ -0.0004228800000000, 0.0002573800000000, 0.0001393800000000 ] - [ -0.0001488900000000, -0.0000942400000000, -0.0000556400000000 ] - [ -0.0001368500000000, 0.0002257700000000, -0.0002808900000000 ] - [ 0.0009979100000000, -0.0017440500000000, 0.0023849500000000 ] - [ 0.0002733400000000, 0.0000499600000000, -0.0007403000000000 ] - [ 0.0002609000000000, -0.0000853100000000, -0.0007784900000000 ] - [ 0.0034998800000000, 0.0031417100000000, -0.0035818300000000 ] - [ 0.0001046000000000, 0.0013832000000000, -0.0003365100000000 ] - [ -0.0000568700000000, -0.0005046000000000, -0.0000660400000000 ] - [ -0.0000968500000000, 0.0004663100000000, 0.0000077400000000 ] - [ 0.0001653900000000, 0.0008436700000000, -0.0001740700000000 ] - [ -0.0001350300000000, 0.0004247800000000, 0.0003360600000000 ] - [ -0.0001630200000000, 0.0004376900000000, -0.0003987700000000 ] - [ 0.0000714700000000, -0.0002581200000000, -0.0003018900000000 ] - [ -0.0000443900000000, -0.0006868400000000, 0.0004070500000000 ] - [ 0.0065355900000000, 0.0054563700000000, -0.0054365400000000 ] - [ 0.0007909200000000, -0.0000894500000000, -0.0001973700000000 ] - [ 0.0006818700000000, 0.0000066100000000, -0.0000179800000000 ] - [ 0.0002447000000000, 0.0007028600000000, -0.0001847700000000 ] - [ -0.0558254600000000, -0.0006116600000000, 0.0784528200000000 ] - [ 0.0002181400000000, -0.0007375000000000, -0.0005912300000000 ] - [ 0.0002878800000000, 0.0005978200000000, -0.0007594500000000 ] - [ -0.0002323400000000, 0.0007212700000000, 0.0007313900000000 ] - [ 0.0022762400000000, -0.0086792900000000, -0.0098215200000000 ] - [ -0.0001263800000000, 0.0001489900000000, -0.0003728500000000 ] - [ -0.0001732300000000, -0.0002259500000000, -0.0003823900000000 ] - [ -0.0003265300000000, 0.0003373600000000, 0.0013903500000000 ] - [ 0.0005402800000000, -0.0001926100000000, -0.0005908400000000 ] - [ -0.0003915000000000, -0.0004653700000000, 0.0006015600000000 ] - [ -0.0003665700000000, 0.0004351000000000, 0.0004554800000000 ] - [ 0.0187201100000000, 0.0316261600000000, -0.0255482800000000 ] - [ 0.0007821000000000, 0.0021515500000000, 0.0022823800000000 ] - [ -0.0001164900000000, 0.0000904500000000, 0.0001820000000000 ] - [ -0.0000695100000000, -0.0001890600000000, 0.0001082100000000 ] - [ 0.0025501000000000, -0.0013045500000000, -0.0026974900000000 ] - [ 0.0003034500000000, 0.0002617400000000, 0.0000326600000000 ] - [ 0.0000629700000000, 0.0004533800000000, -0.0000115000000000 ] - [ 0.0000465700000000, -0.0004322300000000, -0.0000711800000000 ] - [ -0.0008377600000000, -0.0002199000000000, 0.0003140600000000 ] - [ -0.0021056100000000, 0.0010039700000000, -0.0024807200000000 ] - [ -0.0003695900000000, 0.0006244300000000, -0.0004509900000000 ] - [ -0.0003749600000000, -0.0006860100000000, -0.0003754700000000 ] - [ -0.0003492400000000, -0.0007376400000000, 0.0007963500000000 ] - [ -0.0003715800000000, -0.0013719900000000, -0.0006633100000000 ] - [ 0.0000506100000000, -0.0003794800000000, -0.0002971900000000 ] - [ -0.0000198100000000, 0.0002983800000000, -0.0003514400000000 ] - [ 0.0000323400000000, 0.0002269500000000, 0.0004003300000000 ] - [ -0.0004519100000000, 0.0001209900000000, 0.0001676100000000 ] - [ 0.0002009300000000, 0.0003567000000000, -0.0001255400000000 ] - [ 0.0001859200000000, -0.0003486600000000, -0.0002827100000000 ] - [ 0.0000776200000000, -0.0001755100000000, 0.0001459100000000 ] - [ 0.0003097200000000, 0.0000570100000000, 0.0000520900000000 ] - [ -0.0002332000000000, -0.0002397000000000, -0.0001062600000000 ] - [ -0.0003052400000000, 0.0000832400000000, -0.0001524700000000 ] - [ -0.0001799900000000, 0.0003162200000000, -0.0001592500000000 ] - [ -0.0000638200000000, 0.0000917300000000, -0.0001942700000000 ] - [ -0.0003067000000000, 0.0001815300000000, -0.0001343200000000 ] - [ 0.0000453300000000, -0.0000776400000000, -0.0003664100000000 ] - [ 0.0000082400000000, 0.0000460200000000, 0.0003548800000000 ] - [ -0.0001634900000000, -0.0003407300000000, 0.0000313400000000 ] - [ 0.0002804400000000, -0.0004517800000000, 0.0001543100000000 ] - [ 0.0001999100000000, 0.0001920400000000, -0.0001943100000000 ] - [ 0.0012804900000000, -0.0008850100000000, 0.0018901800000000 ] - [ -0.0003673700000000, -0.0005870600000000, 0.0006959200000000 ] - [ -0.0000122300000000, -0.0000363700000000, -0.0006876500000000 ] - [ -0.0000263000000000, 0.0002525400000000, -0.0005782800000000 ] - [ 0.0017683900000000, 0.0003473600000000, 0.0005136900000000 ] - [ 0.0007125500000000, 0.0002236900000000, 0.0004319900000000 ] - [ 0.0008510400000000, -0.0004117800000000, 0.0000186500000000 ] - [ 0.0003116800000000, -0.0001939200000000, -0.0000003600000000 ] - [ -0.0006839700000000, 0.0004883900000000, 0.0006436400000000 ] - [ -0.0011435100000000, -0.0006075200000000, 0.0003666600000000 ] - [ -0.0000679700000000, 0.0006615900000000, -0.0004018800000000 ] - [ 0.0002479000000000, -0.0004766500000000, -0.0006167500000000 ] - [ -0.0027084600000000, -0.0021467200000000, -0.0025381200000000 ]- atom: 25 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0227052800000000, 0.0199011500000000, 0.0165187900000000 ] - [ -0.0000952700000000, 0.0001610300000000, 0.0001548000000000 ] - [ -0.0004441200000000, -0.0002078100000000, 0.0002914800000000 ] - [ 0.0000215100000000, -0.0002434700000000, -0.0001704800000000 ] - [ 0.0253182400000000, -0.0226179000000000, 0.0171446900000000 ] - [ 0.0002791000000000, 0.0002252700000000, -0.0008865100000000 ] - [ 0.0002391100000000, -0.0001015600000000, -0.0008685100000000 ] - [ -0.0003984100000000, -0.0000100800000000, 0.0008286500000000 ] - [ 0.0005655900000000, -0.0004451200000000, 0.0006192300000000 ] - [ -0.0001170900000000, -0.0006096300000000, 0.0001534500000000 ] - [ -0.0001398400000000, 0.0004583500000000, -0.0000359600000000 ] - [ -0.0001010600000000, 0.0007431500000000, 0.0004422400000000 ] - [ -0.0001708300000000, 0.0000782000000000, 0.0006076300000000 ] - [ 0.0002964800000000, 0.0003135600000000, -0.0002257500000000 ] - [ -0.0000202000000000, -0.0004753800000000, -0.0003656900000000 ] - [ 0.0003291200000000, -0.0002938800000000, 0.0011115700000000 ] - [ 0.0040660300000000, 0.0044237000000000, 0.0053693500000000 ] - [ 0.0011000400000000, -0.0008642200000000, -0.0001938100000000 ] - [ 0.0006377300000000, -0.0000784400000000, 0.0000863600000000 ] - [ -0.0004931400000000, 0.0003019200000000, 0.0002133800000000 ] - [ -0.0020991400000000, -0.0025938600000000, -0.0019718700000000 ] - [ 0.0003547400000000, -0.0005693400000000, -0.0006139300000000 ] - [ 0.0002918600000000, 0.0006398100000000, -0.0005826800000000 ] - [ -0.0006259900000000, 0.0010688200000000, 0.0010102500000000 ] - [ -0.0873784200000000, 0.0047923500000000, -0.0487092900000000 ] - [ -0.0001379900000000, 0.0003283000000000, -0.0004496000000000 ] - [ -0.0001311700000000, -0.0002048100000000, -0.0003552300000000 ] - [ 0.0001640600000000, -0.0002308800000000, 0.0001518600000000 ] - [ -0.0016374900000000, 0.0013651200000000, -0.0034588600000000 ] - [ -0.0005399700000000, -0.0003663000000000, 0.0005215900000000 ] - [ -0.0004299200000000, 0.0004035500000000, 0.0005968400000000 ] - [ 0.0000477500000000, 0.0001690900000000, -0.0002072500000000 ] - [ 0.0046393400000000, -0.0048585500000000, 0.0046617200000000 ] - [ 0.0000279700000000, -0.0001571200000000, -0.0001501300000000 ] - [ -0.0001273800000000, -0.0000554500000000, 0.0000585800000000 ] - [ 0.0001094200000000, -0.0001252800000000, 0.0000051400000000 ] - [ 0.0071048200000000, -0.0016920700000000, 0.0069090300000000 ] - [ 0.0002756800000000, 0.0004361200000000, 0.0000976100000000 ] - [ 0.0001531900000000, -0.0004133200000000, 0.0000463500000000 ] - [ 0.0001016600000000, -0.0004487700000000, -0.0000328400000000 ] - [ 0.0011290900000000, -0.0005542800000000, 0.0003709100000000 ] - [ -0.0002078200000000, 0.0008832600000000, -0.0002619200000000 ] - [ -0.0002893400000000, -0.0006571900000000, -0.0003984800000000 ] - [ 0.0002969900000000, -0.0008076700000000, 0.0001389000000000 ] - [ 0.0002583700000000, -0.0004261100000000, 0.0000601400000000 ] - [ -0.0001851400000000, -0.0003404800000000, -0.0004079300000000 ] - [ -0.0001043800000000, 0.0003564200000000, -0.0003079700000000 ] - [ 0.0004504300000000, -0.0003001100000000, 0.0001433700000000 ] - [ -0.0000959300000000, 0.0003558500000000, 0.0004734400000000 ] - [ 0.0000965400000000, 0.0004022500000000, -0.0003871700000000 ] - [ 0.0001433500000000, -0.0003925800000000, -0.0002048400000000 ] - [ 0.0005650600000000, -0.0004263500000000, 0.0008621800000000 ] - [ 0.0006848000000000, 0.0003381300000000, 0.0000361800000000 ] - [ -0.0001618600000000, -0.0000136300000000, -0.0000477000000000 ] - [ -0.0002956900000000, 0.0001701000000000, -0.0000901900000000 ] - [ 0.0004423900000000, 0.0002640600000000, -0.0001348300000000 ] - [ 0.0004092800000000, -0.0000250600000000, 0.0008029000000000 ] - [ 0.0001706000000000, 0.0001820500000000, -0.0004368900000000 ] - [ -0.0000583700000000, -0.0000839900000000, -0.0002778000000000 ] - [ -0.0000197600000000, -0.0000332800000000, 0.0006067900000000 ] - [ 0.0000464600000000, -0.0002137400000000, 0.0001193900000000 ] - [ 0.0004378400000000, -0.0007579800000000, 0.0001842400000000 ] - [ 0.0000874200000000, 0.0002696400000000, -0.0001367000000000 ] - [ 0.0066256800000000, 0.0019389200000000, 0.0065092400000000 ] - [ -0.0000531800000000, -0.0001361200000000, 0.0002324500000000 ] - [ -0.0001345400000000, -0.0002760800000000, -0.0005762200000000 ] - [ -0.0000484300000000, 0.0003370200000000, -0.0007147000000000 ] - [ 0.0002426800000000, 0.0013285500000000, 0.0003410800000000 ] - [ 0.0078560300000000, 0.0006719200000000, -0.0025238000000000 ] - [ -0.0000284500000000, 0.0003556800000000, 0.0000443000000000 ] - [ 0.0001338200000000, 0.0000974500000000, -0.0000084800000000 ] - [ -0.0001205500000000, -0.0000825500000000, -0.0002839100000000 ] - [ 0.0064873700000000, -0.0001571500000000, -0.0014711200000000 ] - [ 0.0010653900000000, 0.0000648200000000, -0.0002490000000000 ] - [ 0.0004932000000000, -0.0002300300000000, -0.0004743400000000 ] - [ -0.0000606400000000, -0.0002480000000000, 0.0001462800000000 ]- atom: 25 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ -0.0226948100000000, -0.0200478100000000, -0.0173996400000000 ] - [ -0.0001365000000000, 0.0001976800000000, 0.0000742800000000 ] - [ 0.0002186600000000, -0.0001503300000000, -0.0000632000000000 ] - [ 0.0001863100000000, -0.0001152600000000, -0.0000557200000000 ] - [ -0.0255418800000000, 0.0222221100000000, -0.0148091800000000 ] - [ 0.0002264600000000, 0.0000169900000000, -0.0007287500000000 ] - [ 0.0002696300000000, -0.0001393100000000, -0.0007493700000000 ] - [ -0.0001019200000000, -0.0002339000000000, 0.0007883000000000 ] - [ -0.0003733100000000, -0.0005032800000000, -0.0005491000000000 ] - [ -0.0000353000000000, -0.0003436000000000, -0.0002240800000000 ] - [ -0.0000144400000000, 0.0004933900000000, -0.0000369600000000 ] - [ 0.0002572500000000, 0.0002078000000000, -0.0003686200000000 ] - [ 0.0000701300000000, 0.0005946900000000, 0.0001526300000000 ] - [ -0.0001964700000000, 0.0003584200000000, -0.0005397900000000 ] - [ 0.0001210400000000, -0.0001967100000000, -0.0003949600000000 ] - [ -0.0004576300000000, -0.0003689000000000, -0.0003533500000000 ] - [ -0.0052892700000000, -0.0049221400000000, -0.0052852300000000 ] - [ 0.0001101300000000, 0.0004272300000000, 0.0000503800000000 ] - [ 0.0005559800000000, 0.0005161100000000, -0.0002241600000000 ] - [ -0.0007032900000000, 0.0001346200000000, -0.0000775300000000 ] - [ 0.0015229900000000, 0.0013458400000000, 0.0033001900000000 ] - [ 0.0002128100000000, -0.0007571000000000, -0.0006425100000000 ] - [ 0.0002757700000000, 0.0006860100000000, -0.0006763900000000 ] - [ 0.0000630900000000, 0.0002529700000000, 0.0002460300000000 ] - [ 0.0875122900000000, -0.0032193400000000, 0.0494519800000000 ] - [ -0.0001173000000000, 0.0000700600000000, -0.0003215200000000 ] - [ -0.0001262500000000, -0.0001977600000000, -0.0004152200000000 ] - [ 0.0000949800000000, -0.0001654700000000, 0.0006185200000000 ] - [ 0.0024636700000000, -0.0021333800000000, 0.0022779400000000 ] - [ -0.0002789100000000, -0.0004856800000000, 0.0005916200000000 ] - [ -0.0003906800000000, 0.0004468500000000, 0.0005158900000000 ] - [ 0.0007711100000000, 0.0006784800000000, -0.0009030900000000 ] - [ -0.0045159300000000, 0.0048657200000000, -0.0047979900000000 ] - [ -0.0001200200000000, 0.0002415900000000, 0.0003228500000000 ] - [ 0.0000363300000000, -0.0000251400000000, 0.0001193700000000 ] - [ -0.0000140800000000, 0.0000447500000000, -0.0001787400000000 ] - [ -0.0072474000000000, 0.0025253500000000, -0.0068268300000000 ] - [ -0.0000659900000000, 0.0003985600000000, -0.0000772600000000 ] - [ 0.0000550200000000, -0.0004203500000000, -0.0000259000000000 ] - [ -0.0003113900000000, -0.0003826100000000, 0.0000102400000000 ] - [ -0.0004183100000000, 0.0018545400000000, 0.0004931100000000 ] - [ -0.0004839500000000, 0.0004547800000000, -0.0005871200000000 ] - [ -0.0004043400000000, -0.0006780600000000, -0.0004543200000000 ] - [ 0.0003919600000000, -0.0005279800000000, 0.0007107800000000 ] - [ -0.0001260900000000, -0.0002205400000000, 0.0005805400000000 ] - [ 0.0000465400000000, -0.0003143600000000, -0.0002431200000000 ] - [ -0.0000353800000000, 0.0002986500000000, -0.0003421900000000 ] - [ -0.0003074800000000, 0.0009545600000000, 0.0005076600000000 ] - [ -0.0002201800000000, 0.0003901400000000, -0.0000454600000000 ] - [ 0.0002238300000000, 0.0003498800000000, -0.0000356400000000 ] - [ 0.0001760900000000, -0.0003601400000000, -0.0002160300000000 ] - [ -0.0008903800000000, -0.0003336800000000, -0.0004456700000000 ] - [ -0.0000736800000000, -0.0005872800000000, 0.0002198100000000 ] - [ -0.0004533700000000, -0.0002333300000000, -0.0002068700000000 ] - [ -0.0003171700000000, 0.0000775500000000, -0.0001664700000000 ] - [ 0.0001770000000000, -0.0000102400000000, 0.0004027100000000 ] - [ -0.0003847400000000, 0.0000861200000000, -0.0002310900000000 ] - [ -0.0001911900000000, -0.0001097300000000, -0.0001341400000000 ] - [ 0.0000384200000000, 0.0000129900000000, -0.0002919800000000 ] - [ 0.0000323400000000, -0.0000416200000000, -0.0000448100000000 ] - [ -0.0002797500000000, -0.0003085800000000, 0.0001463900000000 ] - [ -0.0001847200000000, 0.0002306300000000, -0.0004452000000000 ] - [ 0.0001485100000000, 0.0002522100000000, -0.0001297000000000 ] - [ -0.0069278700000000, -0.0014206500000000, -0.0063384600000000 ] - [ 0.0002599300000000, -0.0004193700000000, 0.0010961300000000 ] - [ -0.0000669500000000, -0.0002766800000000, -0.0007487000000000 ] - [ -0.0001512700000000, 0.0002209500000000, -0.0006050900000000 ] - [ -0.0000575600000000, -0.0008140200000000, 0.0009676200000000 ] - [ -0.0081031000000000, -0.0005094800000000, 0.0023785100000000 ] - [ 0.0006604500000000, -0.0002144600000000, -0.0000307400000000 ] - [ 0.0004986500000000, -0.0002369600000000, 0.0000239600000000 ] - [ -0.0005044400000000, -0.0000583400000000, 0.0002725700000000 ] - [ -0.0075515700000000, 0.0005929900000000, 0.0023574300000000 ] - [ -0.0003681300000000, 0.0003692800000000, -0.0005360300000000 ] - [ 0.0002035000000000, -0.0002010600000000, -0.0003085300000000 ] - [ -0.0006464300000000, -0.0001858400000000, 0.0006350500000000 ]- atom: 25 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0172000700000000, 0.0445033000000000, 0.0203746700000000 ] - [ 0.0002057800000000, 0.0002028100000000, -0.0000112300000000 ] - [ 0.0001516500000000, -0.0001711700000000, -0.0002302500000000 ] - [ -0.0000415400000000, -0.0002524600000000, -0.0002397200000000 ] - [ -0.0201265000000000, 0.0471056000000000, -0.0180701500000000 ] - [ 0.0003285300000000, 0.0000795600000000, -0.0008496400000000 ] - [ 0.0003048900000000, -0.0001445900000000, -0.0007962900000000 ] - [ -0.0001186100000000, -0.0002361600000000, 0.0009222100000000 ] - [ 0.0010494600000000, 0.0011631000000000, 0.0018682500000000 ] - [ -0.0000331900000000, -0.0005060200000000, -0.0001034400000000 ] - [ -0.0000727600000000, 0.0004666700000000, -0.0000167400000000 ] - [ 0.0001162900000000, 0.0003477700000000, 0.0001387300000000 ] - [ -0.0001289400000000, 0.0001789900000000, 0.0003935900000000 ] - [ 0.0000657800000000, 0.0002398700000000, -0.0001612900000000 ] - [ -0.0000412700000000, -0.0003838200000000, -0.0003927400000000 ] - [ -0.0009295500000000, 0.0016098600000000, -0.0016713900000000 ] - [ 0.0056648700000000, 0.0054056900000000, 0.0054532100000000 ] - [ -0.0004715800000000, 0.0006203100000000, 0.0004866900000000 ] - [ 0.0004733800000000, 0.0003996800000000, -0.0002822100000000 ] - [ -0.0006086600000000, 0.0002510500000000, -0.0000915300000000 ] - [ 0.0003464100000000, 0.0073181100000000, 0.0099375400000000 ] - [ 0.0003930300000000, -0.0004749600000000, -0.0006565100000000 ] - [ 0.0002932300000000, 0.0006528000000000, -0.0005998900000000 ] - [ -0.0003081600000000, 0.0004122700000000, 0.0011765100000000 ] - [ 0.0040587100000000, -0.1187212300000000, -0.0002023900000000 ] - [ -0.0002589200000000, 0.0003072000000000, -0.0003876400000000 ] - [ -0.0001321500000000, -0.0000475500000000, -0.0003975600000000 ] - [ 0.0001620300000000, -0.0002036100000000, 0.0004359900000000 ] - [ -0.0011108100000000, 0.0084069400000000, -0.0104674600000000 ] - [ -0.0003010700000000, -0.0005209400000000, 0.0005676200000000 ] - [ -0.0004630300000000, 0.0004736200000000, 0.0005186200000000 ] - [ 0.0004668100000000, 0.0002234100000000, -0.0010043600000000 ] - [ -0.0059270700000000, 0.0058145000000000, -0.0042907700000000 ] - [ -0.0000830100000000, 0.0000636700000000, 0.0000636800000000 ] - [ -0.0000371100000000, -0.0000044700000000, 0.0000853500000000 ] - [ 0.0000505400000000, 0.0000070700000000, 0.0001335900000000 ] - [ 0.0038609400000000, -0.0032905000000000, 0.0020775600000000 ] - [ 0.0000694900000000, 0.0004106100000000, 0.0000387400000000 ] - [ 0.0000792000000000, -0.0004066500000000, -0.0000136200000000 ] - [ -0.0003087300000000, -0.0003494600000000, -0.0000978500000000 ] - [ -0.0002284300000000, 0.0025395200000000, 0.0009228400000000 ] - [ -0.0003057600000000, 0.0007679700000000, -0.0004142400000000 ] - [ -0.0003894300000000, -0.0006471400000000, -0.0004720000000000 ] - [ 0.0002997000000000, -0.0007377200000000, 0.0002687200000000 ] - [ -0.0000477400000000, -0.0004577900000000, -0.0007016100000000 ] - [ -0.0001005900000000, -0.0003073900000000, -0.0003347600000000 ] - [ -0.0000281800000000, 0.0003989900000000, -0.0003103000000000 ] - [ 0.0001072000000000, 0.0002058900000000, 0.0003220200000000 ] - [ -0.0004093200000000, 0.0000384100000000, 0.0005771400000000 ] - [ 0.0001282800000000, 0.0005802300000000, -0.0002006500000000 ] - [ 0.0001542800000000, -0.0003763100000000, -0.0002222600000000 ] - [ -0.0002743000000000, -0.0008404800000000, -0.0002272700000000 ] - [ 0.0004012400000000, -0.0002563400000000, 0.0000478700000000 ] - [ -0.0001206000000000, -0.0002033400000000, 0.0000731500000000 ] - [ -0.0002991200000000, 0.0001686600000000, -0.0001565400000000 ] - [ 0.0003781300000000, -0.0002342000000000, 0.0009708200000000 ] - [ 0.0003376300000000, -0.0005179400000000, 0.0009253500000000 ] - [ -0.0001315200000000, 0.0001547500000000, -0.0003223100000000 ] - [ -0.0001159400000000, -0.0000959500000000, -0.0002929800000000 ] - [ 0.0002134500000000, -0.0003379700000000, 0.0000363400000000 ] - [ 0.0001054000000000, -0.0001779700000000, 0.0001872700000000 ] - [ -0.0007429500000000, 0.0006994700000000, -0.0014152900000000 ] - [ 0.0002924400000000, 0.0006116000000000, 0.0002235800000000 ] - [ -0.0046859500000000, -0.0030379200000000, -0.0025832200000000 ] - [ 0.0001043700000000, -0.0002487300000000, 0.0007755300000000 ] - [ -0.0000258600000000, -0.0002613700000000, -0.0005808000000000 ] - [ -0.0000942500000000, 0.0002135000000000, -0.0008637200000000 ] - [ 0.0007233200000000, 0.0019219300000000, 0.0000281700000000 ] - [ -0.0003711300000000, -0.0000508900000000, 0.0007494500000000 ] - [ 0.0005327300000000, -0.0000454100000000, 0.0000380900000000 ] - [ 0.0005311600000000, -0.0002504400000000, 0.0000454600000000 ] - [ 0.0003105000000000, -0.0000507900000000, 0.0005746700000000 ] - [ 0.0002772700000000, 0.0004048400000000, -0.0002757700000000 ] - [ 0.0003743500000000, -0.0003045200000000, -0.0003492800000000 ] - [ 0.0002742200000000, -0.0001004000000000, -0.0004031500000000 ] - [ -0.0010129800000000, -0.0001156000000000, -0.0002782100000000 ]- atom: 25 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0177470000000000, -0.0449789800000000, -0.0216726700000000 ] - [ -0.0004194700000000, 0.0001568800000000, 0.0002418000000000 ] - [ -0.0003656800000000, -0.0001839200000000, 0.0004529700000000 ] - [ 0.0002636600000000, -0.0001109900000000, 0.0000120600000000 ] - [ 0.0205585000000000, -0.0478326000000000, 0.0207457700000000 ] - [ 0.0001819400000000, 0.0001629300000000, -0.0007684800000000 ] - [ 0.0002039300000000, -0.0000974500000000, -0.0008221100000000 ] - [ -0.0003935800000000, -0.0000110100000000, 0.0006939800000000 ] - [ -0.0008918100000000, -0.0021203700000000, -0.0017833800000000 ] - [ -0.0001217600000000, -0.0004444000000000, 0.0000307200000000 ] - [ -0.0000817700000000, 0.0004845600000000, -0.0000559300000000 ] - [ 0.0000389400000000, 0.0006028600000000, -0.0000660400000000 ] - [ 0.0000286200000000, 0.0004923400000000, 0.0003704400000000 ] - [ 0.0000330000000000, 0.0004302900000000, -0.0005970700000000 ] - [ 0.0001372400000000, -0.0002900400000000, -0.0003693100000000 ] - [ 0.0008354800000000, -0.0022845600000000, 0.0024254600000000 ] - [ -0.0069582400000000, -0.0059298600000000, -0.0053757000000000 ] - [ 0.0016433000000000, -0.0010419500000000, -0.0006122000000000 ] - [ 0.0007167300000000, 0.0000423900000000, 0.0001408200000000 ] - [ -0.0005819400000000, 0.0001875700000000, 0.0002259300000000 ] - [ -0.0009152300000000, -0.0087015200000000, -0.0087890900000000 ] - [ 0.0001746700000000, -0.0008494700000000, -0.0006033700000000 ] - [ 0.0002731300000000, 0.0006732700000000, -0.0006585200000000 ] - [ -0.0002585300000000, 0.0009211100000000, 0.0000825000000000 ] - [ -0.0039597700000000, 0.1212470600000000, 0.0009799600000000 ] - [ -0.0000009800000000, 0.0000943500000000, -0.0003833800000000 ] - [ -0.0001253800000000, -0.0003532100000000, -0.0003722100000000 ] - [ 0.0000971900000000, -0.0001967900000000, 0.0003359400000000 ] - [ 0.0019448200000000, -0.0093336200000000, 0.0094824400000000 ] - [ -0.0005181400000000, -0.0003309000000000, 0.0005442500000000 ] - [ -0.0003583100000000, 0.0003753500000000, 0.0005946200000000 ] - [ 0.0003543400000000, 0.0006314800000000, -0.0001088200000000 ] - [ 0.0061190600000000, -0.0058345400000000, 0.0041645100000000 ] - [ -0.0000076500000000, 0.0000173500000000, 0.0001148100000000 ] - [ -0.0000548600000000, -0.0000768300000000, 0.0000933300000000 ] - [ 0.0000384500000000, -0.0000870100000000, -0.0003079800000000 ] - [ -0.0041564200000000, 0.0041185900000000, -0.0021867400000000 ] - [ 0.0001389500000000, 0.0004210300000000, -0.0000170200000000 ] - [ 0.0001285100000000, -0.0004260400000000, 0.0000347200000000 ] - [ 0.0000990400000000, -0.0004827200000000, 0.0000766200000000 ] - [ 0.0009366900000000, -0.0012118100000000, -0.0000707200000000 ] - [ -0.0003884500000000, 0.0005667500000000, -0.0004395400000000 ] - [ -0.0003050200000000, -0.0006881000000000, -0.0003811100000000 ] - [ 0.0003955000000000, -0.0005967400000000, 0.0005840700000000 ] - [ 0.0001798100000000, -0.0001975000000000, 0.0013379200000000 ] - [ -0.0000388200000000, -0.0003474700000000, -0.0003156200000000 ] - [ -0.0001099900000000, 0.0002547900000000, -0.0003406300000000 ] - [ 0.0000351800000000, 0.0004464200000000, 0.0003263500000000 ] - [ 0.0000890300000000, 0.0007123000000000, -0.0001553400000000 ] - [ 0.0001919400000000, 0.0001794000000000, -0.0002217600000000 ] - [ 0.0001662000000000, -0.0003759300000000, -0.0001978200000000 ] - [ -0.0000512400000000, 0.0000819800000000, 0.0006449600000000 ] - [ 0.0002114300000000, 0.0000061000000000, 0.0002096600000000 ] - [ -0.0004871700000000, -0.0000497700000000, -0.0003246300000000 ] - [ -0.0003134300000000, 0.0000795500000000, -0.0001005300000000 ] - [ 0.0002410400000000, 0.0004829100000000, -0.0007039900000000 ] - [ -0.0003100600000000, 0.0005799900000000, -0.0003511400000000 ] - [ 0.0001108600000000, -0.0000846900000000, -0.0002473700000000 ] - [ 0.0000956700000000, 0.0000266900000000, -0.0002764400000000 ] - [ -0.0001952200000000, 0.0002682500000000, 0.0005335700000000 ] - [ -0.0003377300000000, -0.0003458100000000, 0.0000768200000000 ] - [ 0.0009636500000000, -0.0012125200000000, 0.0011289500000000 ] - [ -0.0000577700000000, -0.0000806200000000, -0.0004850500000000 ] - [ 0.0045310900000000, 0.0035537300000000, 0.0029321200000000 ] - [ 0.0000965700000000, -0.0003062700000000, 0.0005494600000000 ] - [ -0.0001764900000000, -0.0002937800000000, -0.0007424300000000 ] - [ -0.0001082600000000, 0.0003449900000000, -0.0004644000000000 ] - [ -0.0005415900000000, -0.0013818800000000, 0.0012975300000000 ] - [ -0.0003143700000000, 0.0001978300000000, -0.0007421900000000 ] - [ 0.0001025000000000, 0.0001836500000000, -0.0000234600000000 ] - [ 0.0000992300000000, 0.0001140400000000, -0.0000319400000000 ] - [ -0.0009454100000000, -0.0000903700000000, -0.0005840500000000 ] - [ -0.0009198800000000, 0.0000441600000000, 0.0010432500000000 ] - [ 0.0003224900000000, 0.0007282400000000, -0.0004320800000000 ] - [ 0.0004226200000000, -0.0003301000000000, -0.0003812300000000 ] - [ 0.0003164100000000, -0.0003190600000000, 0.0010551800000000 ]- atom: 25 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0098849100000000, 0.0200861300000000, 0.0308576000000000 ] - [ 0.0001314500000000, 0.0002486200000000, 0.0002744300000000 ] - [ -0.0003464100000000, -0.0002784800000000, 0.0001951200000000 ] - [ 0.0004022300000000, 0.0000041500000000, -0.0004280700000000 ] - [ 0.0101406400000000, -0.0183159200000000, 0.0293950600000000 ] - [ 0.0002157800000000, 0.0001505600000000, -0.0007405200000000 ] - [ 0.0002006600000000, -0.0001273700000000, -0.0008547300000000 ] - [ 0.0000431300000000, -0.0003881400000000, 0.0005124200000000 ] - [ 0.0005404800000000, 0.0004003300000000, 0.0013141400000000 ] - [ -0.0001604400000000, -0.0003177100000000, -0.0000544700000000 ] - [ -0.0000449600000000, 0.0004765900000000, -0.0000825600000000 ] - [ 0.0001807700000000, 0.0005228900000000, -0.0000010200000000 ] - [ 0.0000170000000000, 0.0003026000000000, 0.0003962900000000 ] - [ -0.0000859200000000, 0.0002561000000000, -0.0001890100000000 ] - [ -0.0000386500000000, -0.0002770200000000, -0.0005061200000000 ] - [ 0.0002476200000000, -0.0012214500000000, 0.0015367300000000 ] - [ -0.0005018300000000, -0.0001285100000000, -0.0021605000000000 ] - [ 0.0003046600000000, 0.0002708500000000, 0.0003722100000000 ] - [ 0.0005300000000000, 0.0002123100000000, -0.0001976100000000 ] - [ -0.0009627200000000, 0.0000471900000000, -0.0001307900000000 ] - [ 0.0008689100000000, 0.0102367700000000, 0.0116460600000000 ] - [ 0.0001238900000000, -0.0008070500000000, -0.0006815900000000 ] - [ 0.0003177900000000, 0.0006040700000000, -0.0006332400000000 ] - [ 0.0002596300000000, -0.0000730300000000, -0.0003536600000000 ] - [ -0.0264386100000000, -0.0006879700000000, -0.0895428000000000 ] - [ -0.0001889700000000, 0.0001718300000000, -0.0004084100000000 ] - [ -0.0000995300000000, -0.0002117300000000, -0.0003845300000000 ] - [ -0.0001081000000000, -0.0002421500000000, 0.0013138300000000 ] - [ 0.0020873500000000, -0.0111566000000000, 0.0100963700000000 ] - [ -0.0004183400000000, -0.0004139200000000, 0.0004987000000000 ] - [ -0.0003548000000000, 0.0004165500000000, 0.0005849000000000 ] - [ 0.0010654100000000, 0.0010607100000000, -0.0017310000000000 ] - [ -0.0003040200000000, 0.0007899300000000, -0.0023400900000000 ] - [ -0.0000336300000000, 0.0001498800000000, 0.0002133800000000 ] - [ -0.0000411300000000, -0.0000055400000000, 0.0000676800000000 ] - [ -0.0004595100000000, 0.0000870300000000, -0.0003183600000000 ] - [ 0.0072031200000000, -0.0015371400000000, 0.0042402500000000 ] - [ 0.0000907000000000, 0.0003359900000000, -0.0000360600000000 ] - [ 0.0001476300000000, -0.0004253300000000, 0.0000572100000000 ] - [ -0.0001368200000000, -0.0004224900000000, 0.0000401300000000 ] - [ -0.0005089900000000, 0.0020159300000000, -0.0000013100000000 ] - [ -0.0004211600000000, 0.0004520800000000, -0.0005646500000000 ] - [ -0.0003330200000000, -0.0007126300000000, -0.0004046900000000 ] - [ 0.0005358400000000, -0.0005841000000000, 0.0007187300000000 ] - [ 0.0000342600000000, -0.0003735000000000, -0.0002677700000000 ] - [ 0.0000016600000000, -0.0003676800000000, -0.0002892400000000 ] - [ -0.0000950400000000, 0.0002430500000000, -0.0003447300000000 ] - [ 0.0000496000000000, 0.0005725100000000, 0.0003890400000000 ] - [ -0.0003881000000000, 0.0003742600000000, 0.0002992400000000 ] - [ 0.0001052000000000, 0.0005408700000000, -0.0002741300000000 ] - [ 0.0001721000000000, -0.0003998200000000, -0.0001818900000000 ] - [ -0.0001018200000000, -0.0000613900000000, 0.0004187000000000 ] - [ 0.0003326100000000, -0.0003245000000000, 0.0001461200000000 ] - [ -0.0002575100000000, -0.0004492400000000, -0.0000431300000000 ] - [ -0.0003380800000000, 0.0000747400000000, -0.0001652000000000 ] - [ 0.0003166400000000, 0.0001393600000000, -0.0002616100000000 ] - [ 0.0002202700000000, -0.0003466600000000, 0.0006230800000000 ] - [ -0.0001176200000000, 0.0000479200000000, -0.0003135900000000 ] - [ 0.0001271200000000, 0.0001036500000000, -0.0002232500000000 ] - [ -0.0001517800000000, -0.0000768000000000, 0.0002495200000000 ] - [ -0.0000959700000000, -0.0002441400000000, 0.0001608500000000 ] - [ 0.0006371600000000, -0.0012258300000000, 0.0011055900000000 ] - [ -0.0000788100000000, 0.0001373800000000, -0.0003453700000000 ] - [ 0.0070443000000000, 0.0017863200000000, 0.0049815800000000 ] - [ 0.0002360700000000, -0.0003110200000000, 0.0009472000000000 ] - [ 0.0000776000000000, -0.0002158100000000, -0.0007212400000000 ] - [ -0.0002158300000000, 0.0001959100000000, -0.0007633100000000 ] - [ -0.0004501400000000, -0.0008639700000000, 0.0001295400000000 ] - [ -0.0052761600000000, 0.0005406400000000, 0.0025132400000000 ] - [ 0.0004416500000000, -0.0000241900000000, -0.0000253200000000 ] - [ 0.0002442500000000, 0.0000096900000000, -0.0000623700000000 ] - [ -0.0010655600000000, 0.0000253900000000, -0.0008042700000000 ] - [ -0.0042050000000000, -0.0002805000000000, 0.0026167400000000 ] - [ 0.0001210600000000, 0.0002630500000000, 0.0001038700000000 ] - [ 0.0003705600000000, -0.0001823400000000, -0.0006856600000000 ] - [ -0.0012467400000000, -0.0002721800000000, -0.0004976800000000 ]- atom: 25 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ -0.0103114000000000, -0.0203508000000000, -0.0315776400000000 ] - [ -0.0003541100000000, 0.0001085300000000, -0.0000439200000000 ] - [ 0.0001280500000000, -0.0000776000000000, 0.0000293900000000 ] - [ -0.0001767800000000, -0.0003677300000000, 0.0002027900000000 ] - [ -0.0101224000000000, 0.0180916200000000, -0.0274917400000000 ] - [ 0.0002931100000000, 0.0000914400000000, -0.0008776000000000 ] - [ 0.0003088000000000, -0.0001145300000000, -0.0007627900000000 ] - [ -0.0005572300000000, 0.0001405300000000, 0.0011038200000000 ] - [ -0.0003682800000000, -0.0013542300000000, -0.0012143300000000 ] - [ 0.0000072800000000, -0.0006332200000000, -0.0000193100000000 ] - [ -0.0001089800000000, 0.0004747200000000, 0.0000092100000000 ] - [ -0.0000251300000000, 0.0004269500000000, 0.0000714800000000 ] - [ -0.0001183500000000, 0.0003676200000000, 0.0003684100000000 ] - [ 0.0001875400000000, 0.0004161800000000, -0.0005738200000000 ] - [ 0.0001382700000000, -0.0003948500000000, -0.0002558800000000 ] - [ -0.0003606700000000, 0.0005518800000000, -0.0007989100000000 ] - [ -0.0006572700000000, -0.0002607700000000, 0.0023324400000000 ] - [ 0.0008948700000000, -0.0007056300000000, -0.0005135100000000 ] - [ 0.0006621100000000, 0.0002274400000000, 0.0000594400000000 ] - [ -0.0002282500000000, 0.0003909700000000, 0.0002656000000000 ] - [ -0.0014546100000000, -0.0116912900000000, -0.0104708900000000 ] - [ 0.0004422000000000, -0.0005188300000000, -0.0005777700000000 ] - [ 0.0002490000000000, 0.0007218800000000, -0.0006252300000000 ] - [ -0.0008361200000000, 0.0013906200000000, 0.0016263900000000 ] - [ 0.0267989700000000, 0.0023689800000000, 0.0905749000000000 ] - [ -0.0000696200000000, 0.0002288100000000, -0.0003628000000000 ] - [ -0.0001589900000000, -0.0001888600000000, -0.0003861100000000 ] - [ 0.0003668300000000, -0.0001602600000000, -0.0005420000000000 ] - [ -0.0012448800000000, 0.0101927200000000, -0.0111448400000000 ] - [ -0.0004022200000000, -0.0004360200000000, 0.0006135200000000 ] - [ -0.0004661300000000, 0.0004337700000000, 0.0005270100000000 ] - [ -0.0002413500000000, -0.0002158200000000, 0.0006154000000000 ] - [ 0.0003652400000000, -0.0006688200000000, 0.0021451200000000 ] - [ -0.0000571100000000, -0.0000680000000000, -0.0000352000000000 ] - [ -0.0000505300000000, -0.0000756400000000, 0.0001100400000000 ] - [ 0.0005489800000000, -0.0001678600000000, 0.0001426000000000 ] - [ -0.0073480200000000, 0.0023548000000000, -0.0042639800000000 ] - [ 0.0001178000000000, 0.0004975500000000, 0.0000572600000000 ] - [ 0.0000603000000000, -0.0004078900000000, -0.0000362100000000 ] - [ -0.0000736200000000, -0.0004089200000000, -0.0000603400000000 ] - [ 0.0012012700000000, -0.0006779100000000, 0.0008597200000000 ] - [ -0.0002725400000000, 0.0008853900000000, -0.0002876100000000 ] - [ -0.0003610200000000, -0.0006228000000000, -0.0004485700000000 ] - [ 0.0001579000000000, -0.0007502800000000, 0.0001360700000000 ] - [ 0.0001018900000000, -0.0002794700000000, 0.0009046200000000 ] - [ -0.0001405000000000, -0.0002874900000000, -0.0003613800000000 ] - [ -0.0000444300000000, 0.0004107400000000, -0.0003057000000000 ] - [ 0.0000890700000000, 0.0000849800000000, 0.0002619600000000 ] - [ 0.0000657200000000, 0.0003780600000000, 0.0001243800000000 ] - [ 0.0002153400000000, 0.0002128400000000, -0.0001466900000000 ] - [ 0.0001478000000000, -0.0003526300000000, -0.0002394800000000 ] - [ -0.0002212600000000, -0.0006958200000000, -0.0000007000000000 ] - [ 0.0002817600000000, 0.0000783500000000, 0.0001094000000000 ] - [ -0.0003596000000000, 0.0001989700000000, -0.0002099900000000 ] - [ -0.0002750400000000, 0.0001730400000000, -0.0000920100000000 ] - [ 0.0002998600000000, 0.0001097400000000, 0.0005292800000000 ] - [ -0.0001959800000000, 0.0004101300000000, -0.0000487100000000 ] - [ 0.0000971900000000, 0.0000222100000000, -0.0002557900000000 ] - [ -0.0001460000000000, -0.0001719100000000, -0.0003460300000000 ] - [ 0.0001721700000000, 0.0000076600000000, 0.0003191200000000 ] - [ -0.0001356300000000, -0.0002780700000000, 0.0001021800000000 ] - [ -0.0004053800000000, 0.0007260900000000, -0.0013965500000000 ] - [ 0.0003111600000000, 0.0003862300000000, 0.0000778900000000 ] - [ -0.0073547200000000, -0.0012763300000000, -0.0047426500000000 ] - [ -0.0000343100000000, -0.0002433800000000, 0.0003741300000000 ] - [ -0.0002809800000000, -0.0003388700000000, -0.0006036700000000 ] - [ 0.0000128700000000, 0.0003613900000000, -0.0005592100000000 ] - [ 0.0006550900000000, 0.0014219600000000, 0.0011865100000000 ] - [ 0.0047463300000000, -0.0004095300000000, -0.0025441100000000 ] - [ 0.0001918700000000, 0.0001623900000000, 0.0000404500000000 ] - [ 0.0003896200000000, -0.0001486200000000, 0.0000758100000000 ] - [ 0.0004319100000000, -0.0001654400000000, 0.0007906600000000 ] - [ 0.0034254200000000, 0.0007030800000000, -0.0018195600000000 ] - [ 0.0005782400000000, 0.0001658100000000, -0.0008868800000000 ] - [ 0.0003256300000000, -0.0002488900000000, -0.0000967800000000 ] - [ 0.0005519600000000, -0.0001610100000000, 0.0012798700000000 ]- atom: 29 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ -0.0005121300000000, -0.0006224300000000, -0.0004443300000000 ] - [ -0.0001217500000000, 0.0004175100000000, -0.0003123600000000 ] - [ -0.0001653700000000, -0.0001395000000000, 0.0001532900000000 ] - [ 0.0033097100000000, -0.0031039800000000, -0.0031343400000000 ] - [ 0.0286926400000000, 0.0266446400000000, -0.0173873200000000 ] - [ 0.0002883500000000, 0.0000879000000000, -0.0007221300000000 ] - [ 0.0002654300000000, -0.0001533200000000, -0.0009122200000000 ] - [ -0.0000649200000000, -0.0001650000000000, 0.0005356200000000 ] - [ -0.0009094100000000, 0.0001588800000000, -0.0003174000000000 ] - [ -0.0000261200000000, -0.0004823300000000, -0.0001223900000000 ] - [ -0.0000885100000000, 0.0005287200000000, -0.0000140400000000 ] - [ -0.0000871300000000, 0.0006782700000000, 0.0002918100000000 ] - [ 0.0001752300000000, -0.0001727900000000, 0.0002877100000000 ] - [ 0.0001009000000000, 0.0003906700000000, -0.0002695600000000 ] - [ 0.0000801000000000, -0.0004117200000000, -0.0005143000000000 ] - [ -0.0002850000000000, 0.0005738200000000, 0.0005217600000000 ] - [ 0.0007767700000000, 0.0005257100000000, -0.0023896900000000 ] - [ 0.0006628900000000, -0.0002109700000000, 0.0000516900000000 ] - [ 0.0005412300000000, 0.0002466900000000, -0.0000722800000000 ] - [ 0.0007146600000000, 0.0006348400000000, -0.0018302800000000 ] - [ -0.0002757700000000, -0.0006617500000000, 0.0004961500000000 ] - [ 0.0004131100000000, -0.0005469000000000, -0.0006162300000000 ] - [ 0.0002926800000000, 0.0005476900000000, -0.0006709200000000 ] - [ 0.0154354400000000, -0.0192982500000000, -0.0137417700000000 ] - [ -0.0019307300000000, -0.0013944700000000, 0.0016549400000000 ] - [ -0.0002599300000000, 0.0000920100000000, -0.0004262900000000 ] - [ -0.0001489200000000, -0.0002528600000000, -0.0003325500000000 ] - [ -0.0002325700000000, -0.0002564300000000, 0.0009682100000000 ] - [ -0.0681985900000000, -0.0088147800000000, 0.0375489700000000 ] - [ -0.0004486900000000, -0.0003836600000000, 0.0004976400000000 ] - [ -0.0003929400000000, 0.0004170800000000, 0.0006178700000000 ] - [ 0.0004575800000000, 0.0003582300000000, -0.0007190300000000 ] - [ 0.0052215300000000, -0.0038189200000000, -0.0058910500000000 ] - [ -0.0000873100000000, 0.0000470300000000, 0.0000337500000000 ] - [ -0.0000922200000000, -0.0000270300000000, 0.0000548000000000 ] - [ -0.0004802900000000, 0.0006684300000000, -0.0001907100000000 ] - [ 0.0088362700000000, 0.0092368800000000, -0.0023226100000000 ] - [ 0.0001039500000000, 0.0003871400000000, -0.0000025300000000 ] - [ 0.0001756000000000, -0.0004237000000000, 0.0000570700000000 ] - [ -0.0000521600000000, -0.0003274000000000, 0.0003734200000000 ] - [ 0.0051448200000000, -0.0003470000000000, 0.0010419900000000 ] - [ -0.0003439000000000, 0.0006973800000000, -0.0004465800000000 ] - [ -0.0001961700000000, -0.0008529700000000, -0.0004903100000000 ] - [ 0.0004204000000000, -0.0009878000000000, 0.0001412300000000 ] - [ -0.0005019800000000, -0.0003847400000000, -0.0000207700000000 ] - [ -0.0000967600000000, -0.0003365500000000, -0.0003223200000000 ] - [ -0.0001887200000000, 0.0004623700000000, -0.0002572300000000 ] - [ 0.0001666000000000, 0.0000415200000000, 0.0003924300000000 ] - [ -0.0016087100000000, 0.0006793400000000, 0.0004060000000000 ] - [ 0.0001330400000000, 0.0003601200000000, -0.0001912900000000 ] - [ 0.0001823800000000, -0.0004114900000000, -0.0002115400000000 ] - [ 0.0002623200000000, -0.0006249400000000, 0.0006203300000000 ] - [ 0.0010304400000000, -0.0005523100000000, 0.0001659100000000 ] - [ -0.0002442800000000, -0.0001131600000000, -0.0001594400000000 ] - [ -0.0003402500000000, 0.0000837900000000, -0.0001424000000000 ] - [ 0.0007359500000000, -0.0000260400000000, 0.0004652800000000 ] - [ 0.0005716900000000, -0.0000536200000000, 0.0003112300000000 ] - [ 0.0000245500000000, -0.0000068700000000, -0.0002860000000000 ] - [ 0.0000140200000000, -0.0001420200000000, -0.0002229600000000 ] - [ -0.0000081900000000, -0.0001286800000000, 0.0003196600000000 ] - [ -0.0010662600000000, -0.0006270500000000, 0.0004440300000000 ] - [ 0.0001973500000000, -0.0003256800000000, -0.0001046000000000 ] - [ 0.0006579600000000, 0.0013055700000000, 0.0004448400000000 ] - [ -0.0001156800000000, 0.0001187600000000, 0.0000135500000000 ] - [ -0.0004642800000000, -0.0000324900000000, 0.0003319200000000 ] - [ -0.0000836800000000, -0.0003157100000000, -0.0007010200000000 ] - [ -0.0001628100000000, 0.0004242600000000, -0.0005799200000000 ] - [ 0.0003749600000000, 0.0005295100000000, 0.0034634800000000 ] - [ -0.0001560100000000, 0.0006183600000000, 0.0007836600000000 ] - [ 0.0003982200000000, 0.0002886000000000, 0.0000714300000000 ] - [ 0.0001829800000000, 0.0000453700000000, -0.0000337000000000 ] - [ 0.0032215200000000, -0.0012543000000000, 0.0038818300000000 ] - [ -0.0007446300000000, 0.0005873400000000, 0.0005466200000000 ] - [ 0.0001537000000000, 0.0015841400000000, 0.0007739000000000 ] - [ 0.0007470300000000, -0.0006370100000000, -0.0009312400000000 ] - [ 0.0000188300000000, -0.0006399900000000, -0.0003064100000000 ]- atom: 29 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ 0.0007285200000000, 0.0009804600000000, 0.0002087000000000 ] - [ -0.0000946700000000, -0.0000627100000000, 0.0005450500000000 ] - [ -0.0000577500000000, -0.0002167500000000, 0.0000731600000000 ] - [ -0.0030892500000000, 0.0028301000000000, 0.0029486000000000 ] - [ -0.0285836200000000, -0.0254674300000000, 0.0180539400000000 ] - [ 0.0002225500000000, 0.0001543700000000, -0.0008947800000000 ] - [ 0.0002453300000000, -0.0000879800000000, -0.0007049400000000 ] - [ -0.0004489800000000, -0.0000784500000000, 0.0010765900000000 ] - [ 0.0010653500000000, -0.0011135300000000, 0.0003880400000000 ] - [ -0.0001251900000000, -0.0004695900000000, 0.0000461200000000 ] - [ -0.0000674400000000, 0.0004207400000000, -0.0000558000000000 ] - [ 0.0002388800000000, 0.0002778700000000, -0.0002194400000000 ] - [ -0.0002703300000000, 0.0008509100000000, 0.0004726500000000 ] - [ -0.0000002100000000, 0.0002814900000000, -0.0004943300000000 ] - [ 0.0000143600000000, -0.0002665500000000, -0.0002489000000000 ] - [ 0.0001884300000000, -0.0012531600000000, 0.0002451100000000 ] - [ -0.0020002100000000, -0.0009215700000000, 0.0025625400000000 ] - [ 0.0005327100000000, -0.0002262900000000, -0.0001877900000000 ] - [ 0.0006506100000000, 0.0001897600000000, -0.0000649000000000 ] - [ -0.0019631400000000, -0.0002047800000000, 0.0020105700000000 ] - [ -0.0002877900000000, -0.0006625100000000, 0.0007684900000000 ] - [ 0.0001498500000000, -0.0007818700000000, -0.0006438700000000 ] - [ 0.0002737500000000, 0.0007800700000000, -0.0005873000000000 ] - [ -0.0160246200000000, 0.0209843600000000, 0.0153874000000000 ] - [ 0.0021935200000000, 0.0017166900000000, -0.0008270000000000 ] - [ 0.0000008600000000, 0.0003084400000000, -0.0003453400000000 ] - [ -0.0001098200000000, -0.0001473000000000, -0.0004380200000000 ] - [ 0.0004920200000000, -0.0001457000000000, -0.0001930200000000 ] - [ 0.0682264000000000, 0.0067033300000000, -0.0382119100000000 ] - [ -0.0003724700000000, -0.0004661000000000, 0.0006132400000000 ] - [ -0.0004268100000000, 0.0004339500000000, 0.0004936500000000 ] - [ 0.0003672100000000, 0.0004961800000000, -0.0003931100000000 ] - [ -0.0050579200000000, 0.0038985000000000, 0.0055981300000000 ] - [ -0.0000037500000000, 0.0000352500000000, 0.0001471500000000 ] - [ 0.0000009100000000, -0.0000536200000000, 0.0001237200000000 ] - [ 0.0005529000000000, -0.0007593800000000, -0.0000152900000000 ] - [ -0.0090098200000000, -0.0083147500000000, 0.0022750800000000 ] - [ 0.0001024200000000, 0.0004461500000000, 0.0000232400000000 ] - [ 0.0000315400000000, -0.0004094800000000, -0.0000373200000000 ] - [ -0.0001538700000000, -0.0005069800000000, -0.0003936800000000 ] - [ -0.0043244400000000, 0.0016520600000000, -0.0001544900000000 ] - [ -0.0003521000000000, 0.0006384400000000, -0.0004074500000000 ] - [ -0.0004972100000000, -0.0004808700000000, -0.0003637100000000 ] - [ 0.0002834700000000, -0.0003416800000000, 0.0007280700000000 ] - [ 0.0006354500000000, -0.0002746500000000, 0.0006724200000000 ] - [ -0.0000440800000000, -0.0003177400000000, -0.0003270400000000 ] - [ 0.0000514800000000, 0.0001948400000000, -0.0003943100000000 ] - [ -0.0000254500000000, 0.0006083000000000, 0.0002578400000000 ] - [ 0.0012672900000000, 0.0000825000000000, 0.0000114800000000 ] - [ 0.0001881700000000, 0.0003933100000000, -0.0002273700000000 ] - [ 0.0001396300000000, -0.0003408100000000, -0.0002090500000000 ] - [ -0.0005875300000000, -0.0001292400000000, -0.0002000300000000 ] - [ -0.0004139100000000, 0.0002936200000000, 0.0000916500000000 ] - [ -0.0003712700000000, -0.0001333800000000, -0.0000967400000000 ] - [ -0.0002717600000000, 0.0001659100000000, -0.0001176100000000 ] - [ -0.0001228500000000, 0.0002753600000000, -0.0002121900000000 ] - [ -0.0005528500000000, 0.0001202500000000, 0.0002535100000000 ] - [ -0.0000435500000000, 0.0000767700000000, -0.0002818700000000 ] - [ -0.0000346600000000, 0.0000655100000000, -0.0003454200000000 ] - [ 0.0000260800000000, 0.0000612400000000, 0.0002517100000000 ] - [ 0.0008211100000000, 0.0000982600000000, -0.0001769000000000 ] - [ 0.0000405300000000, -0.0002011400000000, -0.0001574100000000 ] - [ -0.0004261700000000, -0.0007956800000000, -0.0007142200000000 ] - [ -0.0001147000000000, 0.0004078900000000, 0.0002514000000000 ] - [ 0.0006745800000000, -0.0005283300000000, 0.0010023000000000 ] - [ -0.0001190000000000, -0.0002408400000000, -0.0006229100000000 ] - [ -0.0000397800000000, 0.0001354400000000, -0.0007437800000000 ] - [ -0.0001757700000000, -0.0000062000000000, -0.0021976800000000 ] - [ -0.0004683900000000, -0.0004753300000000, -0.0008036700000000 ] - [ 0.0002409000000000, -0.0001498100000000, -0.0000568200000000 ] - [ 0.0004489700000000, -0.0001861000000000, 0.0000471900000000 ] - [ -0.0038201500000000, 0.0010897200000000, -0.0037961000000000 ] - [ 0.0000692900000000, -0.0001742500000000, 0.0002592600000000 ] - [ 0.0005553800000000, -0.0011621100000000, -0.0015476600000000 ] - [ -0.0000513800000000, 0.0001910800000000, 0.0001355600000000 ] - [ -0.0007158100000000, 0.0002155200000000, 0.0010876000000000 ]- atom: 29 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0007407100000000, 0.0009911000000000, 0.0008808400000000 ] - [ 0.0000195000000000, 0.0002642900000000, -0.0003695600000000 ] - [ 0.0002096700000000, -0.0002548200000000, 0.0000965300000000 ] - [ -0.0019959200000000, -0.0073893300000000, 0.0010626900000000 ] - [ 0.0220226100000000, 0.0385873500000000, -0.0212249100000000 ] - [ 0.0002482700000000, 0.0001051500000000, -0.0008176900000000 ] - [ 0.0001822900000000, -0.0001412100000000, -0.0008317500000000 ] - [ -0.0001751400000000, 0.0003509000000000, 0.0009986600000000 ] - [ -0.0004313600000000, 0.0005707500000000, -0.0004003400000000 ] - [ -0.0000293800000000, -0.0004800200000000, -0.0000935000000000 ] - [ -0.0001555100000000, 0.0004196300000000, -0.0001546800000000 ] - [ 0.0000963700000000, 0.0007571000000000, 0.0000886500000000 ] - [ -0.0002166900000000, 0.0004378200000000, 0.0002205900000000 ] - [ 0.0000214100000000, 0.0002473600000000, -0.0004166300000000 ] - [ 0.0003475900000000, -0.0006904600000000, -0.0010415900000000 ] - [ -0.0000374400000000, -0.0004402800000000, 0.0006522300000000 ] - [ 0.0000217000000000, 0.0010294000000000, 0.0020063500000000 ] - [ 0.0006472200000000, -0.0002936000000000, 0.0001202700000000 ] - [ 0.0005511100000000, 0.0003596500000000, -0.0001798800000000 ] - [ 0.0019217300000000, -0.0014433000000000, -0.0022160800000000 ] - [ -0.0003339900000000, -0.0007625700000000, 0.0003796600000000 ] - [ 0.0004906400000000, -0.0004766900000000, -0.0006189400000000 ] - [ 0.0002690600000000, 0.0006656300000000, -0.0006437700000000 ] - [ -0.0201086900000000, 0.0630750700000000, 0.0280051600000000 ] - [ 0.0019177200000000, 0.0091167900000000, -0.0102456000000000 ] - [ -0.0001888900000000, 0.0001062500000000, -0.0004106900000000 ] - [ -0.0001511900000000, -0.0001511700000000, -0.0003997500000000 ] - [ 0.0003815700000000, -0.0004002300000000, -0.0002090800000000 ] - [ -0.0074132300000000, -0.1153260200000000, 0.0001784600000000 ] - [ -0.0004512500000000, -0.0004061400000000, 0.0005417300000000 ] - [ -0.0004187700000000, 0.0004503400000000, 0.0005762000000000 ] - [ 0.0004800400000000, 0.0002384100000000, -0.0005945300000000 ] - [ -0.0065144500000000, 0.0019011900000000, 0.0056560300000000 ] - [ -0.0000794000000000, 0.0000198500000000, -0.0000094300000000 ] - [ 0.0000042200000000, 0.0000007100000000, 0.0002037100000000 ] - [ -0.0006913800000000, 0.0000566000000000, -0.0002949700000000 ] - [ 0.0093062600000000, 0.0074105600000000, -0.0009598800000000 ] - [ 0.0000876800000000, 0.0004221100000000, 0.0000308000000000 ] - [ 0.0001111500000000, -0.0003844900000000, 0.0000356800000000 ] - [ -0.0000766900000000, -0.0005865200000000, -0.0000548400000000 ] - [ -0.0002477800000000, 0.0001902000000000, 0.0013039000000000 ] - [ -0.0003190800000000, 0.0007226500000000, -0.0004118200000000 ] - [ -0.0003520900000000, -0.0005557700000000, -0.0004679900000000 ] - [ 0.0008915800000000, -0.0008132700000000, 0.0006662100000000 ] - [ -0.0001516700000000, -0.0004727600000000, -0.0000007600000000 ] - [ -0.0000301500000000, -0.0003181100000000, -0.0003259100000000 ] - [ -0.0000967400000000, 0.0003993000000000, -0.0003388600000000 ] - [ 0.0002738700000000, 0.0001694500000000, 0.0003161200000000 ] - [ -0.0011204200000000, 0.0004825900000000, 0.0005852300000000 ] - [ 0.0002381100000000, 0.0004574400000000, -0.0001717700000000 ] - [ 0.0001472500000000, -0.0003018000000000, -0.0001879200000000 ] - [ -0.0004135100000000, -0.0006597700000000, -0.0000441100000000 ] - [ 0.0008746400000000, -0.0004431200000000, -0.0000147300000000 ] - [ -0.0003833300000000, -0.0000767200000000, -0.0001248900000000 ] - [ -0.0002563600000000, 0.0002390500000000, -0.0001097000000000 ] - [ 0.0003319400000000, 0.0001548000000000, 0.0001800900000000 ] - [ -0.0001551800000000, -0.0000694700000000, 0.0004490800000000 ] - [ -0.0000742700000000, 0.0000789900000000, -0.0003129000000000 ] - [ -0.0002079000000000, 0.0001041300000000, -0.0001524900000000 ] - [ -0.0000389500000000, -0.0000857300000000, 0.0002754200000000 ] - [ 0.0006153800000000, -0.0002937000000000, 0.0000540800000000 ] - [ -0.0001929000000000, -0.0000724000000000, -0.0002467200000000 ] - [ 0.0010969900000000, 0.0024280900000000, -0.0001560100000000 ] - [ 0.0000983800000000, 0.0002242200000000, 0.0002816600000000 ] - [ -0.0000174800000000, -0.0003006100000000, 0.0006816100000000 ] - [ -0.0001666400000000, -0.0002811600000000, -0.0006516600000000 ] - [ -0.0002453700000000, 0.0012724000000000, -0.0002992100000000 ] - [ -0.0000666300000000, -0.0004972700000000, -0.0000078300000000 ] - [ -0.0008910100000000, 0.0005264700000000, 0.0005986400000000 ] - [ 0.0002821600000000, -0.0000674600000000, -0.0000459900000000 ] - [ 0.0002566200000000, -0.0000230500000000, 0.0000272500000000 ] - [ -0.0007728200000000, -0.0001546600000000, -0.0010451000000000 ] - [ -0.0005175300000000, 0.0004967900000000, 0.0000044400000000 ] - [ 0.0009993200000000, 0.0003281700000000, 0.0002139400000000 ] - [ 0.0005754800000000, -0.0002199900000000, -0.0006803700000000 ] - [ -0.0005731200000000, -0.0005251100000000, 0.0006129200000000 ]- atom: 29 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005247500000000, -0.0006320900000000, -0.0011114700000000 ] - [ -0.0002418700000000, 0.0000892000000000, 0.0006042400000000 ] - [ -0.0004278200000000, -0.0001025100000000, 0.0001311700000000 ] - [ 0.0022010000000000, 0.0068968300000000, -0.0012793200000000 ] - [ -0.0216128200000000, -0.0376743400000000, 0.0219524000000000 ] - [ 0.0002626200000000, 0.0001378300000000, -0.0007985000000000 ] - [ 0.0003275400000000, -0.0001013500000000, -0.0007860100000000 ] - [ -0.0003349800000000, -0.0005918100000000, 0.0006177200000000 ] - [ 0.0005935700000000, -0.0015172600000000, 0.0004706800000000 ] - [ -0.0001228400000000, -0.0004711500000000, 0.0000181900000000 ] - [ 0.0000013300000000, 0.0005317500000000, 0.0000829000000000 ] - [ 0.0000589000000000, 0.0002006500000000, -0.0000146300000000 ] - [ 0.0001175500000000, 0.0002298300000000, 0.0005408300000000 ] - [ 0.0000776500000000, 0.0004252400000000, -0.0003459100000000 ] - [ -0.0002546400000000, 0.0000245200000000, 0.0002897700000000 ] - [ -0.0000616000000000, -0.0002326600000000, 0.0001114200000000 ] - [ -0.0011959100000000, -0.0014592300000000, -0.0018504100000000 ] - [ 0.0005457000000000, -0.0001412800000000, -0.0002583800000000 ] - [ 0.0006410000000000, 0.0000803100000000, 0.0000417800000000 ] - [ -0.0030736300000000, 0.0018918800000000, 0.0022976200000000 ] - [ -0.0002334700000000, -0.0005610600000000, 0.0008847500000000 ] - [ 0.0000730100000000, -0.0008529300000000, -0.0006391500000000 ] - [ 0.0002966600000000, 0.0006594100000000, -0.0006166700000000 ] - [ 0.0186984900000000, -0.0604030000000000, -0.0256071000000000 ] - [ -0.0016402900000000, -0.0086234900000000, 0.0108632100000000 ] - [ -0.0000696300000000, 0.0002962400000000, -0.0003588700000000 ] - [ -0.0001081600000000, -0.0002496900000000, -0.0003715900000000 ] - [ -0.0001310900000000, 0.0000075300000000, 0.0009796300000000 ] - [ 0.0081026600000000, 0.1123931000000000, -0.0013752700000000 ] - [ -0.0003688300000000, -0.0004440100000000, 0.0005698100000000 ] - [ -0.0004018700000000, 0.0004005800000000, 0.0005346000000000 ] - [ 0.0003419400000000, 0.0006145700000000, -0.0005182700000000 ] - [ 0.0065766600000000, -0.0017640900000000, -0.0057596900000000 ] - [ -0.0000119600000000, 0.0000615200000000, 0.0001880800000000 ] - [ -0.0000940000000000, -0.0000815100000000, -0.0000250000000000 ] - [ 0.0007528200000000, -0.0001361700000000, 0.0000889000000000 ] - [ -0.0094084600000000, -0.0065333900000000, 0.0009297700000000 ] - [ 0.0001201700000000, 0.0004111200000000, -0.0000090100000000 ] - [ 0.0000978300000000, -0.0004477500000000, -0.0000151500000000 ] - [ -0.0001330400000000, -0.0002470000000000, 0.0000346800000000 ] - [ 0.0009320400000000, 0.0011467700000000, -0.0004675200000000 ] - [ -0.0003759600000000, 0.0006134300000000, -0.0004420000000000 ] - [ -0.0003435000000000, -0.0007791800000000, -0.0003859100000000 ] - [ -0.0001805400000000, -0.0005199500000000, 0.0002048400000000 ] - [ 0.0002925800000000, -0.0001830500000000, 0.0006558800000000 ] - [ -0.0001096400000000, -0.0003364100000000, -0.0003242500000000 ] - [ -0.0000446100000000, 0.0002514200000000, -0.0003124200000000 ] - [ -0.0001347900000000, 0.0004835000000000, 0.0003386600000000 ] - [ 0.0007881800000000, 0.0002810800000000, -0.0001600800000000 ] - [ 0.0000792600000000, 0.0002967600000000, -0.0002458300000000 ] - [ 0.0001739500000000, -0.0004513400000000, -0.0002330400000000 ] - [ 0.0000971300000000, -0.0000926300000000, 0.0004647700000000 ] - [ -0.0002539600000000, 0.0001876200000000, 0.0002717500000000 ] - [ -0.0002295200000000, -0.0001745700000000, -0.0001320500000000 ] - [ -0.0003571500000000, 0.0000070100000000, -0.0001490100000000 ] - [ 0.0002802300000000, 0.0000970700000000, 0.0000774100000000 ] - [ 0.0001742700000000, 0.0001415100000000, 0.0001181100000000 ] - [ 0.0000547000000000, -0.0000091600000000, -0.0002558700000000 ] - [ 0.0002015400000000, -0.0001698000000000, -0.0004218500000000 ] - [ 0.0000576800000000, 0.0000166600000000, 0.0002933900000000 ] - [ -0.0008492600000000, -0.0002187200000000, 0.0002148400000000 ] - [ 0.0004259800000000, -0.0004529200000000, -0.0000181900000000 ] - [ -0.0008844600000000, -0.0019533800000000, -0.0001052400000000 ] - [ -0.0003287200000000, 0.0003030800000000, -0.0000196000000000 ] - [ 0.0002038700000000, -0.0002554600000000, 0.0006485700000000 ] - [ -0.0000341500000000, -0.0002745600000000, -0.0006746500000000 ] - [ 0.0000434600000000, -0.0007209500000000, -0.0010296300000000 ] - [ 0.0002666500000000, 0.0010557300000000, 0.0013261200000000 ] - [ 0.0002608900000000, -0.0003843400000000, -0.0006209400000000 ] - [ 0.0003542000000000, 0.0002070500000000, 0.0000586200000000 ] - [ 0.0003753200000000, -0.0001183100000000, -0.0000122700000000 ] - [ 0.0001251200000000, 0.0000247400000000, 0.0010145000000000 ] - [ -0.0001811600000000, -0.0000695300000000, 0.0007802900000000 ] - [ -0.0003173300000000, 0.0001014300000000, -0.0010116400000000 ] - [ 0.0001265400000000, -0.0002207700000000, -0.0001114500000000 ] - [ -0.0001242600000000, 0.0000858000000000, 0.0001739200000000 ]- atom: 29 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ -0.0009075400000000, -0.0013236700000000, -0.0017510200000000 ] - [ 0.0000305800000000, 0.0001304700000000, 0.0003196100000000 ] - [ -0.0004429300000000, -0.0001355400000000, 0.0001164700000000 ] - [ -0.0037334600000000, 0.0024419800000000, 0.0040101700000000 ] - [ -0.0225132500000000, -0.0298855100000000, 0.0299055400000000 ] - [ 0.0002510100000000, 0.0001576000000000, -0.0007624700000000 ] - [ 0.0002378100000000, -0.0001128700000000, -0.0007984000000000 ] - [ 0.0000679000000000, 0.0002521600000000, 0.0009749900000000 ] - [ 0.0001677600000000, -0.0008521200000000, 0.0001066700000000 ] - [ -0.0001441100000000, -0.0005403900000000, -0.0000341100000000 ] - [ -0.0000323800000000, 0.0006153100000000, 0.0000975100000000 ] - [ 0.0000298700000000, 0.0006764200000000, 0.0002928000000000 ] - [ -0.0001060700000000, 0.0006447800000000, 0.0005167500000000 ] - [ 0.0002141300000000, 0.0003844900000000, -0.0003936700000000 ] - [ -0.0001121300000000, -0.0004356100000000, -0.0001505400000000 ] - [ -0.0000232500000000, 0.0012164100000000, 0.0005085600000000 ] - [ -0.0005231900000000, 0.0024725800000000, -0.0011478900000000 ] - [ 0.0005446900000000, -0.0002682100000000, -0.0001431600000000 ] - [ 0.0006746700000000, 0.0000253400000000, 0.0000059100000000 ] - [ -0.0019157100000000, -0.0009024000000000, 0.0019258200000000 ] - [ -0.0003726800000000, -0.0004893900000000, 0.0006756000000000 ] - [ 0.0001643200000000, -0.0006671600000000, -0.0007010000000000 ] - [ 0.0003824600000000, 0.0006497300000000, -0.0004932500000000 ] - [ -0.0187821900000000, 0.0321962100000000, 0.0255816100000000 ] - [ -0.0021796900000000, -0.0090606100000000, 0.0100009800000000 ] - [ -0.0001332800000000, 0.0002138100000000, -0.0004425600000000 ] - [ -0.0000849600000000, -0.0002238500000000, -0.0003591000000000 ] - [ 0.0005589900000000, 0.0002476700000000, -0.0008397600000000 ] - [ 0.0533828600000000, 0.0008871300000000, -0.0774232200000000 ] - [ -0.0004578400000000, -0.0004213200000000, 0.0005648400000000 ] - [ -0.0003541900000000, 0.0004477900000000, 0.0006207200000000 ] - [ 0.0002448900000000, 0.0004814300000000, -0.0006063000000000 ] - [ -0.0061353100000000, 0.0063841200000000, 0.0057452400000000 ] - [ 0.0000205900000000, -0.0000042900000000, 0.0000477900000000 ] - [ -0.0001770600000000, -0.0000640900000000, -0.0001519600000000 ] - [ -0.0011168500000000, 0.0005807100000000, -0.0000689900000000 ] - [ -0.0013653300000000, -0.0007517100000000, -0.0015885200000000 ] - [ 0.0001364400000000, 0.0003976300000000, 0.0000216200000000 ] - [ 0.0002101100000000, -0.0004828900000000, 0.0000196800000000 ] - [ -0.0001859300000000, -0.0004177100000000, -0.0000270200000000 ] - [ -0.0021057200000000, 0.0008460600000000, 0.0003563000000000 ] - [ -0.0003052600000000, 0.0006572200000000, -0.0004051000000000 ] - [ -0.0000491500000000, -0.0010074700000000, -0.0004533400000000 ] - [ 0.0011137700000000, -0.0009115800000000, 0.0005205800000000 ] - [ 0.0006924100000000, -0.0001331100000000, 0.0007908600000000 ] - [ -0.0001607200000000, -0.0003335600000000, -0.0003435100000000 ] - [ 0.0000092200000000, 0.0004682700000000, -0.0003911500000000 ] - [ 0.0000054300000000, 0.0005382700000000, 0.0004196400000000 ] - [ -0.0001619200000000, 0.0004951500000000, 0.0000992700000000 ] - [ 0.0001950100000000, 0.0003315700000000, -0.0002816300000000 ] - [ 0.0001328500000000, -0.0004526200000000, -0.0002188000000000 ] - [ 0.0004256400000000, -0.0004022100000000, 0.0008585100000000 ] - [ 0.0003017300000000, -0.0001675500000000, 0.0001260500000000 ] - [ -0.0003271600000000, -0.0000223900000000, -0.0001246700000000 ] - [ -0.0003244700000000, -0.0000306700000000, -0.0001737300000000 ] - [ 0.0006786900000000, -0.0002965000000000, 0.0006386200000000 ] - [ -0.0004313500000000, 0.0003178800000000, 0.0002851700000000 ] - [ 0.0000639300000000, 0.0000786300000000, -0.0003416700000000 ] - [ -0.0006488200000000, -0.0003575700000000, -0.0002923900000000 ] - [ 0.0001820900000000, -0.0002896400000000, 0.0003212700000000 ] - [ 0.0007653800000000, -0.0000306100000000, -0.0001223400000000 ] - [ 0.0003735100000000, -0.0004413500000000, -0.0000083300000000 ] - [ 0.0001247600000000, -0.0007582900000000, -0.0003462500000000 ] - [ -0.0004824100000000, 0.0002459200000000, -0.0001002200000000 ] - [ 0.0005586400000000, -0.0002926900000000, 0.0001307000000000 ] - [ -0.0001261100000000, -0.0002292500000000, -0.0005694100000000 ] - [ 0.0000075000000000, 0.0002568400000000, -0.0005851100000000 ] - [ 0.0006986800000000, -0.0007681000000000, 0.0025136100000000 ] - [ 0.0004908600000000, -0.0009632200000000, -0.0000838400000000 ] - [ 0.0001649100000000, 0.0002130700000000, 0.0000647100000000 ] - [ 0.0002045300000000, -0.0001056600000000, -0.0000416800000000 ] - [ 0.0029209200000000, -0.0019421600000000, 0.0044838900000000 ] - [ -0.0015126400000000, 0.0004049000000000, -0.0002796000000000 ] - [ 0.0007979300000000, 0.0006266400000000, -0.0003458000000000 ] - [ 0.0003614700000000, -0.0002779000000000, -0.0001911500000000 ] - [ -0.0001539200000000, 0.0002692600000000, -0.0000854300000000 ]- atom: 29 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ 0.0011222500000000, 0.0016880400000000, 0.0015172900000000 ] - [ -0.0002468500000000, 0.0002233700000000, -0.0000923400000000 ] - [ 0.0002219200000000, -0.0002214000000000, 0.0001070900000000 ] - [ 0.0039197500000000, -0.0026391900000000, -0.0042138300000000 ] - [ 0.0232886400000000, 0.0315781700000000, -0.0292874900000000 ] - [ 0.0002616100000000, 0.0000833700000000, -0.0008548800000000 ] - [ 0.0002733000000000, -0.0001295900000000, -0.0008174900000000 ] - [ -0.0005781000000000, -0.0004971000000000, 0.0006309700000000 ] - [ -0.0000048100000000, -0.0000799600000000, -0.0000246500000000 ] - [ -0.0000056100000000, -0.0004108200000000, -0.0000457300000000 ] - [ -0.0001208800000000, 0.0003354600000000, -0.0001665900000000 ] - [ 0.0001236600000000, 0.0002843000000000, -0.0002227000000000 ] - [ 0.0000164800000000, 0.0000333500000000, 0.0002574900000000 ] - [ -0.0001142200000000, 0.0002857100000000, -0.0003710000000000 ] - [ 0.0002052900000000, -0.0002440000000000, -0.0006130900000000 ] - [ -0.0000818100000000, -0.0019099700000000, 0.0002498400000000 ] - [ -0.0006479600000000, -0.0029364800000000, 0.0012889900000000 ] - [ 0.0006518200000000, -0.0001685900000000, 0.0000066600000000 ] - [ 0.0005152700000000, 0.0004141500000000, -0.0001439500000000 ] - [ 0.0006112500000000, 0.0013209300000000, -0.0017186300000000 ] - [ -0.0001889300000000, -0.0008366900000000, 0.0005945000000000 ] - [ 0.0004008700000000, -0.0006594500000000, -0.0005605000000000 ] - [ 0.0001841300000000, 0.0006784000000000, -0.0007642600000000 ] - [ 0.0175260500000000, -0.0297819000000000, -0.0236519700000000 ] - [ 0.0024716400000000, 0.0095898400000000, -0.0092848600000000 ] - [ -0.0001275300000000, 0.0001850100000000, -0.0003303000000000 ] - [ -0.0001729800000000, -0.0001749700000000, -0.0004113500000000 ] - [ -0.0002956400000000, -0.0006489600000000, 0.0016173600000000 ] - [ -0.0530994700000000, -0.0043251500000000, 0.0765374100000000 ] - [ -0.0003635500000000, -0.0004293000000000, 0.0005448900000000 ] - [ -0.0004665000000000, 0.0004034300000000, 0.0004900700000000 ] - [ 0.0005827800000000, 0.0003743600000000, -0.0005037100000000 ] - [ 0.0062824500000000, -0.0064020400000000, -0.0059409800000000 ] - [ -0.0001109500000000, 0.0000863400000000, 0.0001360400000000 ] - [ 0.0000853800000000, -0.0000164600000000, 0.0003271700000000 ] - [ 0.0011525200000000, -0.0006509900000000, -0.0001463000000000 ] - [ 0.0010762900000000, 0.0015181000000000, 0.0015734900000000 ] - [ 0.0000687800000000, 0.0004352900000000, -0.0000004900000000 ] - [ -0.0000022300000000, -0.0003506600000000, -0.0000003500000000 ] - [ -0.0000220700000000, -0.0004156000000000, 0.0000115100000000 ] - [ 0.0028015200000000, 0.0004982800000000, 0.0004680700000000 ] - [ -0.0003925500000000, 0.0006783700000000, -0.0004493500000000 ] - [ -0.0006428800000000, -0.0003314000000000, -0.0004001500000000 ] - [ -0.0003944300000000, -0.0004230800000000, 0.0003560000000000 ] - [ -0.0005612300000000, -0.0005298800000000, -0.0001461900000000 ] - [ 0.0000202200000000, -0.0003211800000000, -0.0003046800000000 ] - [ -0.0001424300000000, 0.0001846500000000, -0.0002605300000000 ] - [ 0.0001350100000000, 0.0001023900000000, 0.0002338300000000 ] - [ -0.0001574300000000, 0.0002577900000000, 0.0003127400000000 ] - [ 0.0001249700000000, 0.0004210100000000, -0.0001347500000000 ] - [ 0.0001894100000000, -0.0003000000000000, -0.0002023400000000 ] - [ -0.0007469300000000, -0.0003444900000000, -0.0004391100000000 ] - [ 0.0002998500000000, -0.0000848600000000, 0.0001326300000000 ] - [ -0.0002895800000000, -0.0002256800000000, -0.0001315900000000 ] - [ -0.0002865000000000, 0.0002805300000000, -0.0000865000000000 ] - [ -0.0000683800000000, 0.0005426800000000, -0.0003865400000000 ] - [ 0.0004551800000000, -0.0002509200000000, 0.0002742500000000 ] - [ -0.0000838300000000, -0.0000097300000000, -0.0002236700000000 ] - [ 0.0006274600000000, 0.0002935400000000, -0.0002853700000000 ] - [ -0.0001658400000000, 0.0002249400000000, 0.0002558800000000 ] - [ -0.0010155600000000, -0.0005003300000000, 0.0003735800000000 ] - [ -0.0001383600000000, -0.0000813500000000, -0.0002544800000000 ] - [ 0.0001126600000000, 0.0012833900000000, 0.0000763800000000 ] - [ 0.0002664400000000, 0.0002802500000000, 0.0003767800000000 ] - [ -0.0003345900000000, -0.0002738300000000, 0.0012203000000000 ] - [ -0.0000758400000000, -0.0003278500000000, -0.0007555200000000 ] - [ -0.0002093200000000, 0.0003071100000000, -0.0007390000000000 ] - [ -0.0005227300000000, 0.0013389400000000, -0.0012076800000000 ] - [ -0.0011174900000000, 0.0011334900000000, 0.0000473500000000 ] - [ 0.0004834700000000, -0.0000858900000000, -0.0000446900000000 ] - [ 0.0004264200000000, -0.0000369100000000, 0.0000525900000000 ] - [ -0.0034939600000000, 0.0017691100000000, -0.0043469300000000 ] - [ 0.0008202300000000, 0.0000314500000000, 0.0010895800000000 ] - [ -0.0001108500000000, -0.0002170400000000, -0.0004374600000000 ] - [ 0.0003368300000000, -0.0001844500000000, -0.0006145200000000 ] - [ -0.0005410100000000, -0.0006874000000000, 0.0008577500000000 ]- atom: 33 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0016218900000000, -0.0011675100000000, -0.0016171200000000 ] - [ -0.0002722200000000, 0.0001343500000000, 0.0000422400000000 ] - [ 0.0001499700000000, -0.0002433500000000, 0.0001408300000000 ] - [ -0.0002712700000000, -0.0026750800000000, 0.0000902300000000 ] - [ 0.0224402700000000, -0.0153069600000000, -0.0150317800000000 ] - [ 0.0002538000000000, 0.0000827900000000, -0.0007872100000000 ] - [ 0.0002612800000000, -0.0001459900000000, -0.0008392400000000 ] - [ -0.0006691500000000, 0.0007734200000000, 0.0014407300000000 ] - [ 0.0033517100000000, 0.0020922900000000, 0.0050322000000000 ] - [ 0.0000455100000000, -0.0007236100000000, 0.0002503400000000 ] - [ -0.0001685400000000, 0.0004163100000000, 0.0000189100000000 ] - [ 0.0000206300000000, 0.0004344500000000, -0.0000040700000000 ] - [ -0.0002092000000000, 0.0002755500000000, 0.0002370200000000 ] - [ 0.0001191800000000, 0.0004269300000000, -0.0008058400000000 ] - [ -0.0002540200000000, -0.0002870800000000, 0.0000282900000000 ] - [ 0.0001535000000000, 0.0000774800000000, 0.0003751000000000 ] - [ -0.0004318900000000, -0.0002280000000000, 0.0000952800000000 ] - [ 0.0006036700000000, -0.0000526700000000, -0.0003534800000000 ] - [ 0.0007697800000000, 0.0001098500000000, 0.0000746900000000 ] - [ 0.0016380200000000, 0.0009779100000000, -0.0009348000000000 ] - [ 0.0015613200000000, -0.0012091000000000, 0.0002725900000000 ] - [ 0.0003386200000000, -0.0006166000000000, -0.0005410800000000 ] - [ 0.0002400400000000, 0.0007524400000000, -0.0006168600000000 ] - [ 0.0011863100000000, 0.0027589100000000, -0.0014805700000000 ] - [ 0.0047005000000000, -0.0058009400000000, 0.0011575900000000 ] - [ -0.0000544400000000, 0.0002371500000000, -0.0003558500000000 ] - [ -0.0002111200000000, -0.0001909700000000, -0.0004003800000000 ] - [ 0.0001929900000000, -0.0002055400000000, -0.0001156900000000 ] - [ 0.0055328800000000, -0.0069479400000000, -0.0056631400000000 ] - [ -0.0004525300000000, -0.0003914300000000, 0.0006133300000000 ] - [ -0.0004563900000000, 0.0004744200000000, 0.0004095900000000 ] - [ -0.0001036800000000, 0.0011394000000000, -0.0018411700000000 ] - [ -0.0683192900000000, 0.0250270800000000, -0.0085728300000000 ] - [ -0.0001638200000000, 0.0000777000000000, -0.0000573700000000 ] - [ 0.0000745200000000, 0.0000142000000000, 0.0001502000000000 ] - [ 0.0010440500000000, -0.0004004400000000, 0.0002451600000000 ] - [ 0.0005202200000000, 0.0014438000000000, 0.0034079200000000 ] - [ 0.0001059800000000, 0.0005438600000000, 0.0000283400000000 ] - [ 0.0000558200000000, -0.0003780400000000, -0.0000664800000000 ] - [ 0.0001164100000000, -0.0006474000000000, -0.0003183400000000 ] - [ 0.0241350300000000, -0.0004140200000000, 0.0261758200000000 ] - [ -0.0001895300000000, 0.0006475800000000, -0.0003722900000000 ] - [ -0.0005114300000000, -0.0006579200000000, -0.0004489300000000 ] - [ 0.0002719400000000, -0.0006835000000000, 0.0000800500000000 ] - [ -0.0003973400000000, -0.0004981000000000, 0.0002546400000000 ] - [ -0.0001745300000000, -0.0002446800000000, -0.0003146400000000 ] - [ 0.0000842300000000, 0.0003352200000000, -0.0004125500000000 ] - [ 0.0001292400000000, 0.0009339200000000, 0.0003302200000000 ] - [ -0.0010860100000000, -0.0004876100000000, -0.0001980300000000 ] - [ 0.0010836200000000, -0.0003500400000000, -0.0006529500000000 ] - [ 0.0001699800000000, -0.0003379300000000, -0.0002844000000000 ] - [ -0.0001897900000000, -0.0005013900000000, 0.0001315800000000 ] - [ 0.0006066900000000, 0.0001360600000000, 0.0000961700000000 ] - [ -0.0004476100000000, 0.0002747900000000, 0.0000099900000000 ] - [ -0.0002551600000000, 0.0001873100000000, -0.0002139400000000 ] - [ 0.0003968200000000, 0.0002127400000000, 0.0003666100000000 ] - [ -0.0003778700000000, 0.0001089300000000, 0.0003977700000000 ] - [ -0.0000282900000000, 0.0001696100000000, -0.0004375800000000 ] - [ 0.0000361500000000, 0.0000954600000000, -0.0005659700000000 ] - [ 0.0003099700000000, -0.0002990300000000, -0.0000382600000000 ] - [ 0.0002238500000000, -0.0000815400000000, 0.0002219000000000 ] - [ -0.0000049300000000, -0.0002256600000000, -0.0001108000000000 ] - [ 0.0002528700000000, 0.0003088400000000, -0.0002130500000000 ] - [ -0.0006938500000000, 0.0004768800000000, 0.0002605500000000 ] - [ -0.0004340300000000, -0.0003674600000000, 0.0002587400000000 ] - [ -0.0004931200000000, -0.0002544100000000, -0.0005422700000000 ] - [ 0.0002036900000000, 0.0002393000000000, -0.0007508500000000 ] - [ 0.0002087400000000, 0.0001849100000000, 0.0010663000000000 ] - [ -0.0001817100000000, 0.0005159500000000, -0.0002165600000000 ] - [ 0.0013091000000000, -0.0005667400000000, 0.0001773900000000 ] - [ 0.0003194900000000, -0.0002681400000000, 0.0001161100000000 ] - [ -0.0011348700000000, 0.0000882700000000, 0.0016822800000000 ] - [ -0.0005671800000000, 0.0000835200000000, -0.0000921200000000 ] - [ 0.0018002900000000, 0.0010512400000000, -0.0012957500000000 ] - [ 0.0003501100000000, -0.0002865400000000, 0.0002608000000000 ] - [ 0.0002141400000000, -0.0001774600000000, 0.0015667200000000 ]- atom: 33 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ -0.0014364000000000, 0.0015364200000000, 0.0013784500000000 ] - [ 0.0000509900000000, 0.0002242700000000, 0.0001850000000000 ] - [ -0.0003730400000000, -0.0001139900000000, 0.0000856700000000 ] - [ 0.0004965700000000, 0.0023370600000000, -0.0003202500000000 ] - [ -0.0231779000000000, 0.0161741200000000, 0.0170351300000000 ] - [ 0.0002549600000000, 0.0001598400000000, -0.0008309700000000 ] - [ 0.0002487100000000, -0.0000951400000000, -0.0007781300000000 ] - [ 0.0001672900000000, -0.0010275500000000, 0.0001682200000000 ] - [ -0.0031626600000000, -0.0031070900000000, -0.0049016100000000 ] - [ -0.0002060600000000, -0.0002294100000000, -0.0003129900000000 ] - [ 0.0000144200000000, 0.0005363600000000, -0.0000914400000000 ] - [ 0.0001379900000000, 0.0005153900000000, 0.0000782700000000 ] - [ 0.0001025100000000, 0.0003906100000000, 0.0005327800000000 ] - [ -0.0000196300000000, 0.0002423400000000, 0.0000489000000000 ] - [ 0.0003539400000000, -0.0003853200000000, -0.0007935200000000 ] - [ -0.0002554500000000, -0.0007485300000000, 0.0003898300000000 ] - [ -0.0007749600000000, -0.0002082900000000, 0.0000358100000000 ] - [ 0.0005901800000000, -0.0003849800000000, 0.0002159600000000 ] - [ 0.0004202400000000, 0.0003285800000000, -0.0002128900000000 ] - [ -0.0028520800000000, -0.0005462700000000, 0.0010768200000000 ] - [ -0.0022046700000000, -0.0000918800000000, 0.0009170600000000 ] - [ 0.0002278100000000, -0.0007103800000000, -0.0007171800000000 ] - [ 0.0003274000000000, 0.0005742800000000, -0.0006402000000000 ] - [ -0.0017790800000000, -0.0013969900000000, 0.0028227500000000 ] - [ -0.0044773800000000, 0.0062688400000000, -0.0003879300000000 ] - [ -0.0002007500000000, 0.0001619900000000, -0.0004166400000000 ] - [ -0.0000472400000000, -0.0002090700000000, -0.0003699000000000 ] - [ 0.0000659400000000, -0.0001924600000000, 0.0008926200000000 ] - [ -0.0047427000000000, 0.0061109300000000, 0.0045700000000000 ] - [ -0.0003682800000000, -0.0004594900000000, 0.0004988200000000 ] - [ -0.0003639600000000, 0.0003755800000000, 0.0007037000000000 ] - [ 0.0009223700000000, -0.0003057100000000, 0.0007462200000000 ] - [ 0.0684305000000000, -0.0254181300000000, 0.0070193900000000 ] - [ 0.0000733700000000, 0.0000003000000000, 0.0002355900000000 ] - [ -0.0001674300000000, -0.0000960800000000, 0.0000268800000000 ] - [ -0.0009675100000000, 0.0003256700000000, -0.0004273500000000 ] - [ -0.0007565900000000, -0.0006659900000000, -0.0034875900000000 ] - [ 0.0001032900000000, 0.0002886200000000, -0.0000093900000000 ] - [ 0.0001518800000000, -0.0004553100000000, 0.0000874700000000 ] - [ -0.0003300400000000, -0.0001829300000000, 0.0002973600000000 ] - [ -0.0229785100000000, 0.0015724800000000, -0.0244228000000000 ] - [ -0.0005036600000000, 0.0006813900000000, -0.0004846800000000 ] - [ -0.0001810600000000, -0.0006762100000000, -0.0004034100000000 ] - [ 0.0004220900000000, -0.0006528700000000, 0.0007759900000000 ] - [ 0.0005400200000000, -0.0001394500000000, 0.0004249400000000 ] - [ 0.0000352200000000, -0.0004104600000000, -0.0003359700000000 ] - [ -0.0002248000000000, 0.0003177500000000, -0.0002372600000000 ] - [ 0.0000138800000000, -0.0002656300000000, 0.0003254800000000 ] - [ 0.0007539700000000, 0.0012373600000000, 0.0006127400000000 ] - [ -0.0007575900000000, 0.0010865800000000, 0.0002184300000000 ] - [ 0.0001493100000000, -0.0004150100000000, -0.0001356500000000 ] - [ -0.0001286700000000, -0.0002500000000000, 0.0002907200000000 ] - [ 0.0000060800000000, -0.0003841900000000, 0.0001586800000000 ] - [ -0.0001636200000000, -0.0005278900000000, -0.0002664700000000 ] - [ -0.0003575300000000, 0.0000603300000000, -0.0000432700000000 ] - [ 0.0002149400000000, 0.0000342300000000, -0.0001119200000000 ] - [ 0.0004093900000000, -0.0000356700000000, 0.0001812800000000 ] - [ 0.0000087200000000, -0.0000970700000000, -0.0001331400000000 ] - [ -0.0000517200000000, -0.0001622900000000, -0.0000037700000000 ] - [ -0.0002867100000000, 0.0002261500000000, 0.0006012300000000 ] - [ -0.0004604800000000, -0.0004432000000000, 0.0000409400000000 ] - [ 0.0002410800000000, -0.0002998900000000, -0.0001533900000000 ] - [ -0.0000193500000000, 0.0002150300000000, -0.0000514700000000 ] - [ 0.0004697200000000, 0.0000464600000000, 0.0000073300000000 ] - [ 0.0006401300000000, -0.0001849900000000, 0.0010716800000000 ] - [ 0.0002989000000000, -0.0002952600000000, -0.0007782300000000 ] - [ -0.0004064800000000, 0.0003169400000000, -0.0005720100000000 ] - [ -0.0000117200000000, 0.0003694500000000, 0.0002542300000000 ] - [ -0.0004259900000000, -0.0003528000000000, 0.0002178200000000 ] - [ -0.0006882900000000, 0.0007241300000000, -0.0001533700000000 ] - [ 0.0003138000000000, 0.0001304200000000, -0.0001016200000000 ] - [ 0.0005068600000000, -0.0002286500000000, -0.0016988800000000 ] - [ -0.0001306000000000, 0.0003490900000000, 0.0008792400000000 ] - [ -0.0011507100000000, -0.0006674600000000, 0.0005217500000000 ] - [ 0.0003474200000000, -0.0001461900000000, -0.0010514900000000 ] - [ -0.0009206000000000, -0.0002528200000000, -0.0007944600000000 ]- atom: 33 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003185200000000, 0.0003963000000000, 0.0000981800000000 ] - [ -0.0001039200000000, 0.0001180600000000, 0.0002115900000000 ] - [ -0.0000200200000000, -0.0002683800000000, 0.0000952300000000 ] - [ -0.0001386600000000, -0.0006368300000000, -0.0000849700000000 ] - [ -0.0139155400000000, 0.0318696100000000, 0.0228943000000000 ] - [ 0.0001737400000000, 0.0000808700000000, -0.0008571500000000 ] - [ 0.0002039400000000, -0.0001220600000000, -0.0008682800000000 ] - [ -0.0003941100000000, 0.0000148900000000, 0.0008759500000000 ] - [ 0.0009433900000000, -0.0016475500000000, 0.0032857700000000 ] - [ -0.0000801600000000, -0.0005235600000000, -0.0000181100000000 ] - [ -0.0001589000000000, 0.0005050300000000, 0.0000144100000000 ] - [ 0.0002013600000000, 0.0005018300000000, 0.0001224400000000 ] - [ -0.0000075400000000, 0.0001050800000000, 0.0002364200000000 ] - [ 0.0001502700000000, 0.0002788600000000, -0.0004190300000000 ] - [ -0.0002969100000000, -0.0004622900000000, -0.0002481700000000 ] - [ -0.0000738100000000, -0.0003780500000000, 0.0003650100000000 ] - [ -0.0006667000000000, -0.0004089100000000, 0.0002034000000000 ] - [ 0.0005795600000000, -0.0000202100000000, -0.0002769300000000 ] - [ 0.0005406000000000, 0.0002381200000000, -0.0000626500000000 ] - [ -0.0000938900000000, 0.0005650900000000, -0.0001655500000000 ] - [ 0.0002664500000000, 0.0016256800000000, -0.0014623200000000 ] - [ 0.0003294700000000, -0.0006402700000000, -0.0005655600000000 ] - [ 0.0003260300000000, 0.0007466700000000, -0.0004683300000000 ] - [ -0.0000084900000000, -0.0012008300000000, -0.0006006700000000 ] - [ -0.0047215400000000, 0.0060400800000000, -0.0000594100000000 ] - [ 0.0000698200000000, 0.0002228900000000, -0.0004484200000000 ] - [ -0.0001444800000000, -0.0001641400000000, -0.0003532500000000 ] - [ 0.0002147600000000, -0.0001529300000000, 0.0002738300000000 ] - [ -0.0034395500000000, 0.0013664900000000, 0.0050481200000000 ] - [ -0.0004162000000000, -0.0004457700000000, 0.0006010100000000 ] - [ -0.0003964700000000, 0.0004662200000000, 0.0005353700000000 ] - [ -0.0003052500000000, 0.0005208800000000, -0.0013676200000000 ] - [ 0.0258070600000000, -0.0701700000000000, -0.0207245600000000 ] - [ -0.0000829300000000, 0.0001138300000000, -0.0001304700000000 ] - [ 0.0000094300000000, 0.0000326600000000, 0.0000782500000000 ] - [ 0.0004109400000000, -0.0001822800000000, 0.0001106200000000 ] - [ 0.0003051800000000, 0.0090834800000000, 0.0089444500000000 ] - [ 0.0001478900000000, 0.0004599800000000, 0.0000690200000000 ] - [ 0.0000536600000000, -0.0004071900000000, -0.0000747700000000 ] - [ -0.0001278700000000, -0.0004537500000000, 0.0001349300000000 ] - [ -0.0066892500000000, 0.0141668900000000, -0.0142453000000000 ] - [ -0.0001777100000000, 0.0008229000000000, -0.0002157600000000 ] - [ -0.0004296000000000, -0.0006890900000000, -0.0004301800000000 ] - [ 0.0002113300000000, -0.0006743100000000, 0.0002745000000000 ] - [ 0.0006314600000000, 0.0015210900000000, 0.0028722600000000 ] - [ -0.0001623500000000, -0.0002934200000000, -0.0003728100000000 ] - [ 0.0000589000000000, 0.0002720400000000, -0.0006036000000000 ] - [ 0.0001948700000000, 0.0003817800000000, 0.0001826600000000 ] - [ -0.0006955900000000, -0.0001917400000000, 0.0001456300000000 ] - [ -0.0006759500000000, 0.0014549700000000, -0.0001202300000000 ] - [ 0.0001267400000000, -0.0004028100000000, -0.0002539200000000 ] - [ -0.0000449200000000, -0.0003953000000000, 0.0002481800000000 ] - [ 0.0005377000000000, -0.0000599600000000, 0.0002025400000000 ] - [ -0.0004255400000000, -0.0001396500000000, 0.0000114700000000 ] - [ -0.0001783000000000, 0.0001965100000000, -0.0002867600000000 ] - [ 0.0002546600000000, 0.0001519200000000, 0.0000539700000000 ] - [ -0.0009969600000000, 0.0001532500000000, 0.0000978700000000 ] - [ -0.0000797900000000, 0.0004361700000000, -0.0005802300000000 ] - [ 0.0000471600000000, 0.0002402400000000, -0.0000344500000000 ] - [ 0.0000450700000000, -0.0000496200000000, 0.0003002900000000 ] - [ 0.0002309400000000, -0.0001064700000000, 0.0003138900000000 ] - [ 0.0000741200000000, -0.0002570900000000, -0.0000975300000000 ] - [ 0.0001054100000000, 0.0003902100000000, -0.0003069600000000 ] - [ -0.0002847200000000, 0.0004918900000000, 0.0002986000000000 ] - [ -0.0001623400000000, -0.0002939800000000, 0.0005824300000000 ] - [ -0.0000372800000000, -0.0000375300000000, -0.0004711600000000 ] - [ 0.0000710000000000, 0.0002306800000000, -0.0007241600000000 ] - [ 0.0002692900000000, 0.0002394200000000, 0.0006525700000000 ] - [ 0.0019898100000000, 0.0048932600000000, -0.0013260500000000 ] - [ 0.0007387300000000, -0.0002504000000000, -0.0003999700000000 ] - [ 0.0002404300000000, -0.0001206900000000, 0.0000275300000000 ] - [ -0.0004514100000000, 0.0003555100000000, 0.0001562600000000 ] - [ -0.0004270200000000, 0.0001799100000000, 0.0002240000000000 ] - [ 0.0007171500000000, 0.0007598800000000, -0.0009671700000000 ] - [ 0.0003559000000000, -0.0001560300000000, -0.0002115100000000 ] - [ -0.0004411000000000, -0.0002880300000000, 0.0000609900000000 ]- atom: 33 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000975400000000, -0.0000883700000000, -0.0003680400000000 ] - [ -0.0001189500000000, 0.0002450400000000, 0.0000157200000000 ] - [ -0.0002019000000000, -0.0000889400000000, 0.0001331300000000 ] - [ 0.0003545700000000, 0.0002646400000000, -0.0001399200000000 ] - [ 0.0124282000000000, -0.0304432100000000, -0.0201371400000000 ] - [ 0.0003356800000000, 0.0001628900000000, -0.0007594100000000 ] - [ 0.0003054500000000, -0.0001207200000000, -0.0007487000000000 ] - [ -0.0001185200000000, -0.0002513400000000, 0.0007429000000000 ] - [ -0.0008018200000000, 0.0006964900000000, -0.0032343500000000 ] - [ -0.0000683700000000, -0.0004300300000000, -0.0000591200000000 ] - [ 0.0000052000000000, 0.0004454800000000, -0.0000892400000000 ] - [ -0.0000492700000000, 0.0004504400000000, -0.0000526200000000 ] - [ -0.0000955700000000, 0.0005662900000000, 0.0005282500000000 ] - [ -0.0000483900000000, 0.0003917000000000, -0.0003438100000000 ] - [ 0.0004043400000000, -0.0002059500000000, -0.0005145500000000 ] - [ -0.0000262400000000, -0.0002999400000000, 0.0004007700000000 ] - [ -0.0005204300000000, -0.0000313300000000, -0.0000605300000000 ] - [ 0.0006159300000000, -0.0004202500000000, 0.0001378800000000 ] - [ 0.0006515400000000, 0.0001985400000000, -0.0000735700000000 ] - [ -0.0010856800000000, -0.0001232600000000, 0.0002979600000000 ] - [ -0.0008980000000000, -0.0029504300000000, 0.0026148600000000 ] - [ 0.0002373300000000, -0.0006867600000000, -0.0006926300000000 ] - [ 0.0002400400000000, 0.0005790300000000, -0.0007924900000000 ] - [ -0.0005545200000000, 0.0025619800000000, 0.0018537400000000 ] - [ 0.0049996800000000, -0.0056088800000000, 0.0008191900000000 ] - [ -0.0003294800000000, 0.0001762300000000, -0.0003216700000000 ] - [ -0.0001140200000000, -0.0002361800000000, -0.0004178700000000 ] - [ 0.0000442800000000, -0.0002468400000000, 0.0004946600000000 ] - [ 0.0043097300000000, -0.0022991300000000, -0.0062173800000000 ] - [ -0.0004040600000000, -0.0004038500000000, 0.0005105900000000 ] - [ -0.0004231900000000, 0.0003841600000000, 0.0005779400000000 ] - [ 0.0011178500000000, 0.0003281000000000, 0.0002487900000000 ] - [ -0.0247571600000000, 0.0688771200000000, 0.0196449900000000 ] - [ -0.0000068200000000, -0.0000344800000000, 0.0003063100000000 ] - [ -0.0001008300000000, -0.0001147000000000, 0.0000996900000000 ] - [ -0.0003139200000000, 0.0001006000000000, -0.0002891200000000 ] - [ -0.0005322700000000, -0.0081124700000000, -0.0088467000000000 ] - [ 0.0000609100000000, 0.0003721100000000, -0.0000481600000000 ] - [ 0.0001547600000000, -0.0004253800000000, 0.0000966100000000 ] - [ -0.0000777400000000, -0.0003785400000000, -0.0001536100000000 ] - [ 0.0073588600000000, -0.0128376200000000, 0.0150388500000000 ] - [ -0.0005154500000000, 0.0005121400000000, -0.0006340500000000 ] - [ -0.0002639500000000, -0.0006453200000000, -0.0004228900000000 ] - [ 0.0004819900000000, -0.0006607800000000, 0.0005778600000000 ] - [ -0.0004969100000000, -0.0021814200000000, -0.0022325600000000 ] - [ 0.0000212100000000, -0.0003619500000000, -0.0002772900000000 ] - [ -0.0002015200000000, 0.0003806000000000, -0.0000433100000000 ] - [ -0.0000568700000000, 0.0002609500000000, 0.0004664300000000 ] - [ 0.0003810800000000, 0.0009507100000000, 0.0002782700000000 ] - [ 0.0010093200000000, -0.0007307300000000, -0.0003029900000000 ] - [ 0.0001926200000000, -0.0003490100000000, -0.0001668400000000 ] - [ -0.0002736800000000, -0.0003562200000000, 0.0001759100000000 ] - [ 0.0000730300000000, -0.0001859000000000, 0.0000545900000000 ] - [ -0.0001869300000000, -0.0001063300000000, -0.0002680800000000 ] - [ -0.0004364400000000, 0.0000501900000000, 0.0000315100000000 ] - [ 0.0003585500000000, 0.0000993100000000, 0.0001993700000000 ] - [ 0.0010275600000000, -0.0000827600000000, 0.0004755300000000 ] - [ 0.0000596200000000, -0.0003603500000000, 0.0000054800000000 ] - [ -0.0000681600000000, -0.0003194700000000, -0.0005306500000000 ] - [ -0.0000263700000000, -0.0000121500000000, 0.0002737700000000 ] - [ -0.0004642300000000, -0.0004173100000000, -0.0000504800000000 ] - [ 0.0001608500000000, -0.0002670700000000, -0.0001659500000000 ] - [ 0.0001275600000000, 0.0001318700000000, 0.0000431900000000 ] - [ 0.0000549600000000, 0.0000481100000000, -0.0000237900000000 ] - [ 0.0003607500000000, -0.0002609600000000, 0.0007382600000000 ] - [ -0.0001629900000000, -0.0005172300000000, -0.0008548800000000 ] - [ -0.0002727300000000, 0.0003207700000000, -0.0006006200000000 ] - [ -0.0000648400000000, 0.0003192000000000, 0.0006764500000000 ] - [ -0.0025322800000000, -0.0045501300000000, 0.0012232300000000 ] - [ -0.0001119200000000, 0.0004008000000000, 0.0004188800000000 ] - [ 0.0003920400000000, -0.0000152900000000, -0.0000142400000000 ] - [ -0.0001783000000000, -0.0004974700000000, -0.0001777600000000 ] - [ -0.0002896200000000, 0.0002507600000000, 0.0005668800000000 ] - [ -0.0000704600000000, -0.0003893100000000, 0.0001974200000000 ] - [ 0.0003421900000000, -0.0002774500000000, -0.0005691800000000 ] - [ -0.0002493100000000, -0.0001430700000000, 0.0007303100000000 ]- atom: 33 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0016714100000000, -0.0021146600000000, -0.0033962100000000 ] - [ -0.0001062900000000, 0.0001889100000000, 0.0002918900000000 ] - [ -0.0002002500000000, -0.0000806100000000, 0.0000810400000000 ] - [ 0.0006729300000000, 0.0026533700000000, -0.0001115200000000 ] - [ -0.0197626100000000, 0.0233678900000000, 0.0362244400000000 ] - [ 0.0004983800000000, -0.0000071200000000, -0.0008401900000000 ] - [ 0.0002389800000000, -0.0001771300000000, -0.0007352900000000 ] - [ -0.0007567100000000, 0.0005455400000000, 0.0011304000000000 ] - [ 0.0010341700000000, 0.0065479400000000, 0.0036816700000000 ] - [ 0.0002750300000000, -0.0003869000000000, -0.0005701500000000 ] - [ -0.0000532900000000, 0.0003569300000000, 0.0001404500000000 ] - [ -0.0001555200000000, 0.0004578400000000, -0.0002913300000000 ] - [ 0.0005572800000000, 0.0007423800000000, 0.0004844700000000 ] - [ -0.0000716300000000, 0.0005892900000000, -0.0006050100000000 ] - [ -0.0002353400000000, -0.0003864500000000, -0.0001585600000000 ] - [ 0.0002695100000000, -0.0006303000000000, 0.0003035700000000 ] - [ -0.0007055000000000, -0.0003933200000000, 0.0001755900000000 ] - [ 0.0007239700000000, -0.0001596700000000, -0.0001207400000000 ] - [ 0.0005930400000000, 0.0000815000000000, 0.0002192600000000 ] - [ -0.0021563800000000, -0.0001142800000000, 0.0021735300000000 ] - [ -0.0043716500000000, -0.0019334100000000, -0.0025599800000000 ] - [ 0.0001651900000000, -0.0007546100000000, -0.0007682100000000 ] - [ 0.0002087200000000, 0.0007743300000000, -0.0006725700000000 ] - [ -0.0026222500000000, -0.0018557400000000, 0.0032785200000000 ] - [ 0.0036635100000000, -0.0025188200000000, -0.0009185900000000 ] - [ -0.0003757600000000, 0.0002154800000000, -0.0003254300000000 ] - [ -0.0001393100000000, -0.0002058800000000, -0.0004097600000000 ] - [ 0.0002043400000000, -0.0004133900000000, 0.0003005900000000 ] - [ -0.0064371300000000, 0.0066868900000000, 0.0051570300000000 ] - [ -0.0004548500000000, -0.0003378300000000, 0.0004849900000000 ] - [ -0.0004324600000000, 0.0005247800000000, 0.0003429400000000 ] - [ 0.0004406400000000, 0.0004457000000000, -0.0002416400000000 ] - [ 0.0088148000000000, -0.0261424800000000, -0.0860040400000000 ] - [ -0.0001602500000000, 0.0002428600000000, 0.0005450400000000 ] - [ -0.0000158300000000, -0.0000646900000000, 0.0001293300000000 ] - [ 0.0001300900000000, -0.0001483900000000, -0.0007863200000000 ] - [ 0.0022331100000000, 0.0038471500000000, 0.0041428300000000 ] - [ -0.0000988400000000, 0.0004774200000000, 0.0001532500000000 ] - [ 0.0001127100000000, -0.0004211800000000, -0.0000222800000000 ] - [ 0.0001776400000000, -0.0004729900000000, 0.0001681800000000 ] - [ 0.0196072100000000, -0.0063472500000000, 0.0374427700000000 ] - [ -0.0006624600000000, 0.0007582400000000, -0.0005005200000000 ] - [ -0.0003479600000000, -0.0006769400000000, -0.0004962700000000 ] - [ 0.0005621400000000, -0.0005408400000000, 0.0006384400000000 ] - [ 0.0006921800000000, 0.0009988000000000, 0.0012295200000000 ] - [ -0.0001455400000000, -0.0002571200000000, -0.0001993900000000 ] - [ 0.0001387100000000, 0.0004697600000000, -0.0002748200000000 ] - [ -0.0002273800000000, -0.0003545500000000, 0.0001082100000000 ] - [ -0.0007212900000000, -0.0002423600000000, -0.0004000000000000 ] - [ -0.0003322400000000, 0.0006104500000000, 0.0002164200000000 ] - [ 0.0002486800000000, -0.0003731000000000, -0.0002959800000000 ] - [ -0.0002606500000000, -0.0001961300000000, 0.0003623300000000 ] - [ 0.0002170500000000, -0.0003046400000000, 0.0001577200000000 ] - [ -0.0004148400000000, -0.0001774300000000, -0.0000446100000000 ] - [ -0.0002483200000000, 0.0002245900000000, -0.0002139600000000 ] - [ 0.0003226100000000, 0.0002184800000000, 0.0002130100000000 ] - [ -0.0017297300000000, 0.0002057600000000, -0.0010663300000000 ] - [ 0.0000678200000000, -0.0003411800000000, 0.0000673900000000 ] - [ 0.0000199900000000, 0.0000563500000000, -0.0007480700000000 ] - [ 0.0002332200000000, 0.0003730600000000, 0.0006390000000000 ] - [ -0.0005045300000000, -0.0004299200000000, -0.0001342900000000 ] - [ 0.0002498000000000, -0.0004040200000000, 0.0000665900000000 ] - [ 0.0000316800000000, 0.0001398700000000, -0.0002593600000000 ] - [ -0.0012605700000000, 0.0014382200000000, 0.0006866700000000 ] - [ 0.0005296500000000, -0.0006667100000000, 0.0006657300000000 ] - [ 0.0000117700000000, -0.0002659800000000, -0.0007312500000000 ] - [ 0.0000604200000000, 0.0004947300000000, -0.0006615500000000 ] - [ -0.0003177100000000, 0.0002669100000000, 0.0008613800000000 ] - [ -0.0007381700000000, -0.0006600700000000, -0.0011862800000000 ] - [ 0.0015842300000000, -0.0019943300000000, -0.0000144500000000 ] - [ 0.0004238100000000, -0.0003520800000000, -0.0000917900000000 ] - [ -0.0005792300000000, 0.0003403400000000, 0.0013256500000000 ] - [ -0.0002302600000000, -0.0000876500000000, 0.0008708400000000 ] - [ -0.0007692800000000, -0.0004217800000000, 0.0001281400000000 ] - [ 0.0002409200000000, -0.0010795500000000, -0.0004388700000000 ] - [ 0.0008746600000000, 0.0005517800000000, 0.0020067800000000 ]- atom: 33 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ -0.0014728500000000, 0.0024916600000000, 0.0031953400000000 ] - [ -0.0001159500000000, 0.0001694400000000, -0.0000629200000000 ] - [ -0.0000203400000000, -0.0002776000000000, 0.0001443400000000 ] - [ -0.0004518100000000, -0.0029720500000000, -0.0001230900000000 ] - [ 0.0186328800000000, -0.0219301200000000, -0.0339439000000000 ] - [ 0.0000088000000000, 0.0002500900000000, -0.0007776600000000 ] - [ 0.0002702200000000, -0.0000652100000000, -0.0008824200000000 ] - [ 0.0002511200000000, -0.0007977400000000, 0.0004795300000000 ] - [ -0.0008372000000000, -0.0075028800000000, -0.0035456300000000 ] - [ -0.0004348300000000, -0.0005653200000000, 0.0005058700000000 ] - [ -0.0001000300000000, 0.0005954300000000, -0.0002117400000000 ] - [ 0.0003096500000000, 0.0004942400000000, 0.0003668100000000 ] - [ -0.0006589400000000, -0.0000711800000000, 0.0002855000000000 ] - [ 0.0001727200000000, 0.0000804500000000, -0.0001545100000000 ] - [ 0.0003372400000000, -0.0002858100000000, -0.0006044200000000 ] - [ -0.0003779600000000, -0.0000381900000000, 0.0004574000000000 ] - [ -0.0004775300000000, -0.0000471900000000, -0.0000359700000000 ] - [ 0.0004712500000000, -0.0002760800000000, -0.0000186700000000 ] - [ 0.0005999300000000, 0.0003539400000000, -0.0003584500000000 ] - [ 0.0009282300000000, 0.0005432500000000, -0.0020152800000000 ] - [ 0.0038978800000000, 0.0006384800000000, 0.0038266400000000 ] - [ 0.0004009300000000, -0.0005727900000000, -0.0004903500000000 ] - [ 0.0003593500000000, 0.0005515200000000, -0.0005843400000000 ] - [ 0.0019673400000000, 0.0032239300000000, -0.0019459500000000 ] - [ -0.0033540600000000, 0.0028279800000000, 0.0016842200000000 ] - [ 0.0001191200000000, 0.0001838800000000, -0.0004471400000000 ] - [ -0.0001193700000000, -0.0001938600000000, -0.0003600400000000 ] - [ 0.0000545000000000, 0.0000128400000000, 0.0004779500000000 ] - [ 0.0071976700000000, -0.0075154500000000, -0.0062296000000000 ] - [ -0.0003651100000000, -0.0005136600000000, 0.0006272400000000 ] - [ -0.0003890300000000, 0.0003263300000000, 0.0007682700000000 ] - [ 0.0003670000000000, 0.0004166400000000, -0.0008930100000000 ] - [ -0.0090495400000000, 0.0250943100000000, 0.0840681100000000 ] - [ 0.0000706800000000, -0.0001630200000000, -0.0003678500000000 ] - [ -0.0000776700000000, -0.0000176400000000, 0.0000466800000000 ] - [ -0.0000486600000000, 0.0000674000000000, 0.0006044800000000 ] - [ -0.0024461700000000, -0.0029981000000000, -0.0041847200000000 ] - [ 0.0003097300000000, 0.0003544100000000, -0.0001315100000000 ] - [ 0.0000954500000000, -0.0004121100000000, 0.0000441700000000 ] - [ -0.0003859800000000, -0.0003597600000000, -0.0001930100000000 ] - [ -0.0179948700000000, 0.0074953500000000, -0.0357278600000000 ] - [ -0.0000285100000000, 0.0005742500000000, -0.0003528500000000 ] - [ -0.0003428000000000, -0.0006561100000000, -0.0003558400000000 ] - [ 0.0001330400000000, -0.0007946000000000, 0.0002190600000000 ] - [ -0.0005281300000000, -0.0016211500000000, -0.0005329500000000 ] - [ 0.0000057400000000, -0.0003987500000000, -0.0004515700000000 ] - [ -0.0002783500000000, 0.0001844700000000, -0.0003737400000000 ] - [ 0.0003714000000000, 0.0010160900000000, 0.0005490200000000 ] - [ 0.0004122100000000, 0.0009992500000000, 0.0008202200000000 ] - [ 0.0006514900000000, 0.0001371000000000, -0.0006425900000000 ] - [ 0.0000704600000000, -0.0003803200000000, -0.0001244900000000 ] - [ -0.0000572200000000, -0.0005552900000000, 0.0000614900000000 ] - [ 0.0003853600000000, 0.0000530500000000, 0.0001003100000000 ] - [ -0.0001949100000000, -0.0000719800000000, -0.0002133300000000 ] - [ -0.0003645400000000, 0.0000232700000000, -0.0000433300000000 ] - [ 0.0002921800000000, 0.0000273500000000, 0.0000442700000000 ] - [ 0.0017371200000000, -0.0001189800000000, 0.0016381700000000 ] - [ -0.0000864900000000, 0.0004123500000000, -0.0006371800000000 ] - [ -0.0000331700000000, -0.0001248000000000, 0.0001772900000000 ] - [ -0.0002181500000000, -0.0004470400000000, -0.0000699100000000 ] - [ 0.0002671800000000, -0.0000962500000000, 0.0003972700000000 ] - [ -0.0000157300000000, -0.0001193100000000, -0.0003310400000000 ] - [ 0.0002020700000000, 0.0003832800000000, -0.0000059600000000 ] - [ 0.0010550000000000, -0.0009333000000000, -0.0004265400000000 ] - [ -0.0003197200000000, 0.0001116100000000, 0.0006623900000000 ] - [ -0.0002176100000000, -0.0002871500000000, -0.0005923500000000 ] - [ -0.0002619600000000, 0.0000623000000000, -0.0006611900000000 ] - [ 0.0005266000000000, 0.0002907300000000, 0.0004642800000000 ] - [ 0.0001140000000000, 0.0008271800000000, 0.0011623300000000 ] - [ -0.0009655700000000, 0.0021408300000000, 0.0000347800000000 ] - [ 0.0002072300000000, 0.0002153800000000, 0.0001041100000000 ] - [ -0.0000380100000000, -0.0004810500000000, -0.0013313500000000 ] - [ -0.0004738000000000, 0.0005227200000000, -0.0000700300000000 ] - [ 0.0014785700000000, 0.0008511100000000, -0.0009081400000000 ] - [ 0.0004544800000000, 0.0006418500000000, -0.0003507300000000 ] - [ -0.0015832400000000, -0.0009838600000000, -0.0012523900000000 ]- atom: 37 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0013769200000000, -0.0016025400000000, 0.0000240200000000 ] - [ -0.0003184100000000, 0.0001685900000000, -0.0001254600000000 ] - [ -0.0001860000000000, -0.0001579700000000, 0.0001022900000000 ] - [ -0.0006784500000000, -0.0009362200000000, 0.0001882800000000 ] - [ 0.0290698100000000, 0.0221619300000000, 0.0162903800000000 ] - [ 0.0001369700000000, 0.0000609200000000, -0.0007423600000000 ] - [ 0.0002137400000000, -0.0000969700000000, -0.0008769900000000 ] - [ -0.0002406000000000, -0.0002641300000000, 0.0007275700000000 ] - [ 0.0522221400000000, -0.0361162200000000, 0.0063886200000000 ] - [ 0.0000727800000000, -0.0006382500000000, -0.0001472700000000 ] - [ -0.0001365100000000, 0.0004525400000000, -0.0000396700000000 ] - [ 0.0000973900000000, 0.0005059900000000, 0.0002198600000000 ] - [ -0.0001565300000000, 0.0002301000000000, -0.0012487500000000 ] - [ 0.0001327200000000, 0.0001863100000000, -0.0004313400000000 ] - [ 0.0004968400000000, -0.0003598600000000, -0.0005147900000000 ] - [ -0.0002088000000000, -0.0002470300000000, 0.0007728500000000 ] - [ -0.0009138900000000, 0.0000275900000000, -0.0005747300000000 ] - [ 0.0006154600000000, -0.0001045900000000, -0.0001249100000000 ] - [ 0.0005606800000000, 0.0001613800000000, -0.0001306200000000 ] - [ -0.0002932600000000, 0.0004853400000000, -0.0001505400000000 ] - [ -0.0002682200000000, -0.0008081100000000, 0.0002095600000000 ] - [ 0.0003735600000000, -0.0006310000000000, -0.0005630200000000 ] - [ 0.0003486600000000, 0.0006578700000000, -0.0005528800000000 ] - [ -0.0010436200000000, 0.0014750400000000, 0.0012076600000000 ] - [ 0.0072620800000000, 0.0042101500000000, 0.0095830100000000 ] - [ 0.0000417200000000, 0.0002340700000000, -0.0003573100000000 ] - [ -0.0000802500000000, -0.0002242400000000, -0.0003281100000000 ] - [ 0.0003372200000000, 0.0000058400000000, 0.0004039900000000 ] - [ 0.0092979000000000, 0.0088800800000000, 0.0003631400000000 ] - [ -0.0004099300000000, -0.0004094200000000, 0.0005905600000000 ] - [ -0.0003380400000000, 0.0004325900000000, 0.0006829300000000 ] - [ 0.0004640000000000, 0.0003977100000000, -0.0006271400000000 ] - [ 0.0007006500000000, 0.0005241200000000, 0.0025074200000000 ] - [ -0.0000438400000000, -0.0000037600000000, -0.0001194500000000 ] - [ -0.0000940900000000, -0.0000913900000000, 0.0000860400000000 ] - [ 0.0002663200000000, -0.0000158700000000, 0.0002562000000000 ] - [ -0.1212162600000000, 0.0182195200000000, -0.0339287000000000 ] - [ 0.0000720000000000, 0.0005006400000000, -0.0000719300000000 ] - [ 0.0000401400000000, -0.0004557600000000, -0.0000173700000000 ] - [ 0.0000301900000000, -0.0003718600000000, -0.0000091700000000 ] - [ 0.0013622200000000, -0.0043692800000000, -0.0002895600000000 ] - [ -0.0003146800000000, 0.0008275100000000, -0.0004557900000000 ] - [ -0.0002948200000000, -0.0006977600000000, -0.0004377300000000 ] - [ 0.0002856900000000, -0.0007517900000000, 0.0001753700000000 ] - [ 0.0046749000000000, -0.0038490700000000, 0.0030821800000000 ] - [ -0.0000897300000000, -0.0003126100000000, -0.0003429700000000 ] - [ -0.0001409800000000, 0.0005401600000000, -0.0003114400000000 ] - [ 0.0002535200000000, 0.0003619600000000, 0.0002472300000000 ] - [ 0.0089267700000000, -0.0065574000000000, -0.0008154300000000 ] - [ 0.0001723900000000, 0.0002761400000000, -0.0001211700000000 ] - [ 0.0000857700000000, -0.0004215000000000, -0.0002457300000000 ] - [ 0.0000038800000000, -0.0003134500000000, 0.0004608500000000 ] - [ 0.0051111000000000, 0.0009407800000000, -0.0003046300000000 ] - [ -0.0004540600000000, -0.0000191900000000, -0.0001192200000000 ] - [ -0.0003085300000000, 0.0002095900000000, -0.0000790200000000 ] - [ 0.0004069800000000, 0.0000870200000000, -0.0000973800000000 ] - [ -0.0003880000000000, -0.0005498400000000, 0.0021240800000000 ] - [ 0.0000010700000000, 0.0000983100000000, -0.0002872100000000 ] - [ -0.0001066700000000, 0.0000490300000000, -0.0001739600000000 ] - [ -0.0000515800000000, -0.0000427800000000, 0.0002915300000000 ] - [ 0.0009490000000000, -0.0005016200000000, 0.0013982400000000 ] - [ 0.0001294600000000, -0.0002548900000000, -0.0001408400000000 ] - [ 0.0001813300000000, 0.0004860700000000, -0.0001371600000000 ] - [ 0.0007150400000000, 0.0006664700000000, 0.0004656300000000 ] - [ 0.0000739100000000, -0.0002507800000000, 0.0004569900000000 ] - [ -0.0000454800000000, -0.0002477400000000, -0.0005679200000000 ] - [ 0.0005642600000000, -0.0007449000000000, -0.0010327500000000 ] - [ 0.0002829600000000, 0.0001000100000000, 0.0011335600000000 ] - [ 0.0014906900000000, 0.0001962400000000, -0.0026929100000000 ] - [ 0.0003487300000000, 0.0004158100000000, 0.0000189600000000 ] - [ 0.0002261900000000, 0.0000302200000000, -0.0000057000000000 ] - [ -0.0000132800000000, -0.0006175900000000, 0.0004568300000000 ] - [ -0.0019046900000000, -0.0002885100000000, 0.0007433600000000 ] - [ 0.0003758900000000, -0.0004585900000000, -0.0006475700000000 ] - [ 0.0002496200000000, -0.0002040600000000, -0.0002911500000000 ] - [ -0.0003620400000000, -0.0002751000000000, -0.0003794100000000 ]- atom: 37 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ -0.0011925200000000, 0.0019366100000000, -0.0002891800000000 ] - [ 0.0000992200000000, 0.0001900000000000, 0.0003527200000000 ] - [ -0.0000353100000000, -0.0001998400000000, 0.0001245300000000 ] - [ 0.0008866500000000, 0.0005658200000000, -0.0004196700000000 ] - [ -0.0304380100000000, -0.0230081900000000, -0.0155371200000000 ] - [ 0.0003746700000000, 0.0001814800000000, -0.0008742500000000 ] - [ 0.0002951900000000, -0.0001456300000000, -0.0007411300000000 ] - [ -0.0002690500000000, 0.0000204100000000, 0.0008889900000000 ] - [ -0.0501840000000000, 0.0332635600000000, -0.0057329300000000 ] - [ -0.0002252800000000, -0.0003133100000000, 0.0000714700000000 ] - [ -0.0000172700000000, 0.0004977300000000, -0.0000333100000000 ] - [ 0.0000565900000000, 0.0004448500000000, -0.0001470800000000 ] - [ 0.0000464200000000, 0.0004425500000000, 0.0019955500000000 ] - [ -0.0000331800000000, 0.0004851000000000, -0.0003317300000000 ] - [ -0.0004032300000000, -0.0003127700000000, -0.0002456700000000 ] - [ 0.0001057200000000, -0.0004255700000000, -0.0000131800000000 ] - [ -0.0002791700000000, -0.0004653100000000, 0.0007059800000000 ] - [ 0.0005798600000000, -0.0003337100000000, -0.0000140400000000 ] - [ 0.0006308900000000, 0.0002757100000000, -0.0000075900000000 ] - [ -0.0008972800000000, -0.0000437800000000, 0.0002856100000000 ] - [ -0.0003025000000000, -0.0005125900000000, 0.0010574300000000 ] - [ 0.0001919400000000, -0.0006969000000000, -0.0006954700000000 ] - [ 0.0002181200000000, 0.0006689300000000, -0.0007049000000000 ] - [ 0.0004750500000000, -0.0001472700000000, 0.0000537800000000 ] - [ -0.0070764300000000, -0.0038197300000000, -0.0089348800000000 ] - [ -0.0003000900000000, 0.0001651300000000, -0.0004128000000000 ] - [ -0.0001782500000000, -0.0001751600000000, -0.0004422300000000 ] - [ -0.0000756300000000, -0.0004026200000000, 0.0003677600000000 ] - [ -0.0085302100000000, -0.0098293400000000, -0.0014800400000000 ] - [ -0.0004108800000000, -0.0004415200000000, 0.0005207200000000 ] - [ -0.0004814700000000, 0.0004189400000000, 0.0004291900000000 ] - [ 0.0003597100000000, 0.0004538100000000, -0.0004839000000000 ] - [ -0.0005810900000000, -0.0003637300000000, -0.0026481300000000 ] - [ -0.0000480500000000, 0.0000835700000000, 0.0002992700000000 ] - [ 0.0000024700000000, 0.0000101500000000, 0.0000919800000000 ] - [ -0.0001763800000000, -0.0000650200000000, -0.0004335000000000 ] - [ 0.1198981600000000, -0.0142577600000000, 0.0342986600000000 ] - [ 0.0001344700000000, 0.0003313600000000, 0.0000932500000000 ] - [ 0.0001678500000000, -0.0003772800000000, 0.0000382700000000 ] - [ -0.0002377400000000, -0.0004596200000000, -0.0000121300000000 ] - [ -0.0006871600000000, 0.0057450200000000, 0.0011508300000000 ] - [ -0.0003804400000000, 0.0005087000000000, -0.0004000200000000 ] - [ -0.0003989700000000, -0.0006372000000000, -0.0004158600000000 ] - [ 0.0004066900000000, -0.0005827800000000, 0.0006808200000000 ] - [ -0.0045208700000000, 0.0031864600000000, -0.0024226100000000 ] - [ -0.0000503300000000, -0.0003423800000000, -0.0003066400000000 ] - [ -0.0000020900000000, 0.0001163600000000, -0.0003395500000000 ] - [ -0.0001131200000000, 0.0002926200000000, 0.0004048100000000 ] - [ -0.0091312000000000, 0.0072659500000000, 0.0012118000000000 ] - [ 0.0001469800000000, 0.0004755900000000, -0.0002983500000000 ] - [ 0.0002341200000000, -0.0003316400000000, -0.0001748500000000 ] - [ -0.0003247800000000, -0.0004391200000000, -0.0000395700000000 ] - [ -0.0043739500000000, -0.0012390800000000, 0.0005455800000000 ] - [ -0.0001592800000000, -0.0002299400000000, -0.0001364800000000 ] - [ -0.0003044400000000, 0.0000394700000000, -0.0001781800000000 ] - [ 0.0002071700000000, 0.0001628600000000, 0.0003555000000000 ] - [ 0.0004350000000000, 0.0005849300000000, -0.0015227100000000 ] - [ -0.0000204000000000, -0.0000289500000000, -0.0002809300000000 ] - [ 0.0000884400000000, -0.0001169900000000, -0.0003946500000000 ] - [ 0.0000697500000000, -0.0000251900000000, 0.0002776300000000 ] - [ -0.0011717100000000, -0.0000277700000000, -0.0011168400000000 ] - [ 0.0001063000000000, -0.0002696300000000, -0.0001228900000000 ] - [ 0.0000531900000000, 0.0000379500000000, -0.0001278100000000 ] - [ -0.0009480900000000, -0.0001421600000000, -0.0002022200000000 ] - [ 0.0001321800000000, -0.0003050700000000, 0.0008703800000000 ] - [ -0.0001552500000000, -0.0003074800000000, -0.0007558700000000 ] - [ -0.0007765800000000, 0.0013218100000000, -0.0002790100000000 ] - [ -0.0000794700000000, 0.0004577300000000, 0.0001950700000000 ] - [ -0.0021326000000000, -0.0000550500000000, 0.0026677500000000 ] - [ 0.0002899300000000, -0.0002757200000000, -0.0000026200000000 ] - [ 0.0004084200000000, -0.0001679900000000, 0.0000189100000000 ] - [ -0.0006191400000000, 0.0004773700000000, -0.0004682600000000 ] - [ 0.0011965000000000, 0.0007099800000000, 0.0000419400000000 ] - [ 0.0003154300000000, 0.0008887100000000, -0.0001320600000000 ] - [ 0.0004463600000000, -0.0002287000000000, -0.0004938100000000 ] - [ -0.0003365400000000, -0.0001577500000000, 0.0011504100000000 ]- atom: 37 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0006957300000000, 0.0017393900000000, -0.0000383200000000 ] - [ -0.0002144500000000, 0.0001424600000000, 0.0000077800000000 ] - [ -0.0000527900000000, -0.0001971600000000, 0.0001336600000000 ] - [ 0.0001044900000000, -0.0003963600000000, -0.0000866300000000 ] - [ 0.0192182700000000, 0.0426545600000000, 0.0203262100000000 ] - [ 0.0002751600000000, 0.0000322500000000, -0.0007978900000000 ] - [ 0.0002654400000000, -0.0001119200000000, -0.0008108300000000 ] - [ -0.0002401700000000, -0.0001323300000000, 0.0008877800000000 ] - [ -0.0282337600000000, 0.0444603100000000, -0.0027311000000000 ] - [ 0.0002964900000000, -0.0006042100000000, -0.0001864900000000 ] - [ -0.0000358300000000, 0.0004741900000000, 0.0001921700000000 ] - [ 0.0001793300000000, 0.0004333400000000, 0.0000669700000000 ] - [ 0.0000559500000000, 0.0002393100000000, -0.0000207100000000 ] - [ 0.0000003500000000, 0.0003900900000000, -0.0004397400000000 ] - [ 0.0000411300000000, -0.0000972300000000, -0.0002180700000000 ] - [ -0.0000802900000000, -0.0001249400000000, 0.0001192600000000 ] - [ -0.0006254200000000, 0.0001687500000000, -0.0007497500000000 ] - [ 0.0004918300000000, -0.0001294600000000, -0.0002494700000000 ] - [ 0.0005666800000000, 0.0003066900000000, -0.0000959300000000 ] - [ -0.0004211900000000, 0.0003637600000000, -0.0000151400000000 ] - [ -0.0000338600000000, -0.0005867600000000, 0.0008540000000000 ] - [ 0.0003835800000000, -0.0006746900000000, -0.0005653200000000 ] - [ 0.0002643200000000, 0.0007034100000000, -0.0006177500000000 ] - [ -0.0006007400000000, 0.0006591200000000, 0.0007570800000000 ] - [ -0.0019255900000000, -0.0035046000000000, -0.0020920400000000 ] - [ -0.0001484000000000, 0.0001947800000000, -0.0003069700000000 ] - [ -0.0001257800000000, -0.0001900200000000, -0.0003935500000000 ] - [ 0.0001626100000000, -0.0001331700000000, 0.0004004600000000 ] - [ 0.0091339000000000, 0.0065284100000000, 0.0004193400000000 ] - [ -0.0003807400000000, -0.0004199000000000, 0.0005823700000000 ] - [ -0.0004170200000000, 0.0004571700000000, 0.0004859200000000 ] - [ 0.0003208300000000, 0.0002550100000000, -0.0005769100000000 ] - [ 0.0010789700000000, 0.0085747400000000, 0.0036356000000000 ] - [ -0.0001737100000000, 0.0000837600000000, -0.0000062100000000 ] - [ -0.0000061200000000, -0.0000308200000000, 0.0000943700000000 ] - [ 0.0002777700000000, -0.0000783400000000, 0.0000257300000000 ] - [ 0.0160232300000000, -0.1133563300000000, -0.0180971200000000 ] - [ 0.0000193900000000, 0.0005000400000000, 0.0000496600000000 ] - [ 0.0000651700000000, -0.0004614800000000, -0.0000596800000000 ] - [ -0.0001473900000000, -0.0003897000000000, -0.0000497400000000 ] - [ -0.0058707800000000, 0.0121141600000000, 0.0012435700000000 ] - [ -0.0003521500000000, 0.0009527400000000, -0.0004156100000000 ] - [ -0.0003935100000000, -0.0006552800000000, -0.0004966500000000 ] - [ 0.0003676500000000, -0.0006977600000000, 0.0000463300000000 ] - [ -0.0015401100000000, 0.0026031800000000, -0.0025254900000000 ] - [ -0.0001360000000000, -0.0002333100000000, -0.0002878800000000 ] - [ -0.0000321600000000, 0.0003190400000000, -0.0003287400000000 ] - [ 0.0001596800000000, 0.0003400800000000, 0.0002566400000000 ] - [ -0.0058201500000000, -0.0001639100000000, 0.0019041800000000 ] - [ -0.0000318200000000, 0.0007400900000000, 0.0000283400000000 ] - [ 0.0001300800000000, -0.0004499300000000, -0.0003999500000000 ] - [ -0.0002527800000000, -0.0005140500000000, 0.0001560000000000 ] - [ 0.0014207100000000, -0.0010707500000000, -0.0005035900000000 ] - [ -0.0003561600000000, 0.0000552400000000, -0.0001316700000000 ] - [ -0.0003055400000000, 0.0001382400000000, -0.0001918400000000 ] - [ 0.0002959000000000, 0.0000018500000000, 0.0002860800000000 ] - [ -0.0005269000000000, -0.0010482000000000, 0.0003751300000000 ] - [ -0.0000608500000000, 0.0000758800000000, -0.0003084400000000 ] - [ -0.0001716900000000, -0.0000553300000000, -0.0003279000000000 ] - [ -0.0000004600000000, -0.0001352900000000, 0.0002320900000000 ] - [ -0.0003753000000000, 0.0002106200000000, 0.0001989100000000 ] - [ 0.0001156400000000, -0.0002519100000000, -0.0001142900000000 ] - [ 0.0000741900000000, 0.0004382000000000, -0.0001398600000000 ] - [ -0.0006472600000000, -0.0002505700000000, -0.0001342000000000 ] - [ 0.0000475000000000, -0.0003550200000000, 0.0007400800000000 ] - [ -0.0001165400000000, -0.0002961100000000, -0.0007277600000000 ] - [ -0.0004055700000000, 0.0007391600000000, -0.0005751900000000 ] - [ -0.0000257700000000, 0.0001281300000000, 0.0007770300000000 ] - [ -0.0005427700000000, 0.0000902000000000, 0.0011679800000000 ] - [ 0.0009314400000000, 0.0002376200000000, 0.0001174600000000 ] - [ 0.0003541900000000, -0.0002101400000000, 0.0000790500000000 ] - [ -0.0001652900000000, 0.0000419900000000, 0.0003972200000000 ] - [ -0.0003254000000000, 0.0000436000000000, 0.0001159300000000 ] - [ 0.0000240000000000, -0.0001919700000000, -0.0006020500000000 ] - [ 0.0002950300000000, -0.0002443500000000, -0.0002298900000000 ] - [ -0.0004269600000000, -0.0001882700000000, 0.0004859700000000 ]- atom: 37 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0009142400000000, -0.0013964400000000, -0.0001907700000000 ] - [ -0.0000055800000000, 0.0002160400000000, 0.0002169600000000 ] - [ -0.0001669800000000, -0.0001615700000000, 0.0000936500000000 ] - [ 0.0001145300000000, 0.0000327600000000, -0.0001408500000000 ] - [ -0.0207619300000000, -0.0433156000000000, -0.0196224600000000 ] - [ 0.0002347600000000, 0.0002102300000000, -0.0008194800000000 ] - [ 0.0002425700000000, -0.0001319800000000, -0.0008073800000000 ] - [ -0.0002696400000000, -0.0001087100000000, 0.0007288500000000 ] - [ 0.0297684300000000, -0.0462368600000000, 0.0029780600000000 ] - [ -0.0004514600000000, -0.0003477000000000, 0.0001139100000000 ] - [ -0.0001199500000000, 0.0004731200000000, -0.0002623800000000 ] - [ -0.0000265300000000, 0.0005193500000000, 0.0000062400000000 ] - [ -0.0001524900000000, 0.0004377800000000, 0.0007776400000000 ] - [ 0.0000981400000000, 0.0002834700000000, -0.0003207400000000 ] - [ 0.0000537500000000, -0.0005741100000000, -0.0005398700000000 ] - [ -0.0000212900000000, -0.0005488300000000, 0.0006472000000000 ] - [ -0.0005664900000000, -0.0006037500000000, 0.0008869900000000 ] - [ 0.0006996300000000, -0.0003071200000000, 0.0001123400000000 ] - [ 0.0006255400000000, 0.0001312100000000, -0.0000420100000000 ] - [ -0.0007690900000000, 0.0000746700000000, 0.0001494000000000 ] - [ -0.0005296700000000, -0.0007423600000000, 0.0004069600000000 ] - [ 0.0001844000000000, -0.0006511600000000, -0.0006925800000000 ] - [ 0.0003021000000000, 0.0006226000000000, -0.0006409700000000 ] - [ 0.0000337500000000, 0.0006749700000000, 0.0005039800000000 ] - [ 0.0022776200000000, 0.0039049600000000, 0.0029435800000000 ] - [ -0.0001105200000000, 0.0002055600000000, -0.0004637900000000 ] - [ -0.0001331400000000, -0.0002097100000000, -0.0003773700000000 ] - [ 0.0000967200000000, -0.0002667000000000, 0.0003704600000000 ] - [ -0.0084118000000000, -0.0074150600000000, -0.0015405600000000 ] - [ -0.0004400400000000, -0.0004303500000000, 0.0005290700000000 ] - [ -0.0004037100000000, 0.0003939900000000, 0.0006254800000000 ] - [ 0.0005007600000000, 0.0005945700000000, -0.0005350500000000 ] - [ -0.0010098500000000, -0.0086208500000000, -0.0039241200000000 ] - [ 0.0000810800000000, -0.0000037800000000, 0.0001828900000000 ] - [ -0.0000833300000000, -0.0000491100000000, 0.0000847800000000 ] - [ -0.0001862900000000, -0.0000031800000000, -0.0002041700000000 ] - [ -0.0165479100000000, 0.1162788200000000, 0.0188405600000000 ] - [ 0.0001890700000000, 0.0003323200000000, -0.0000282100000000 ] - [ 0.0001433300000000, -0.0003711800000000, 0.0000804400000000 ] - [ -0.0000600800000000, -0.0004435400000000, 0.0000286900000000 ] - [ 0.0066988300000000, -0.0110723100000000, -0.0003875200000000 ] - [ -0.0003405900000000, 0.0003818900000000, -0.0004388000000000 ] - [ -0.0003020500000000, -0.0006796400000000, -0.0003591400000000 ] - [ 0.0003261600000000, -0.0006370000000000, 0.0008083400000000 ] - [ 0.0016250000000000, -0.0032017600000000, 0.0031433700000000 ] - [ -0.0000036700000000, -0.0004223300000000, -0.0003624200000000 ] - [ -0.0001083200000000, 0.0003361500000000, -0.0003212400000000 ] - [ -0.0000191300000000, 0.0003137100000000, 0.0003934600000000 ] - [ 0.0053992200000000, 0.0009823700000000, -0.0014485100000000 ] - [ 0.0003515100000000, 0.0000153900000000, -0.0004497000000000 ] - [ 0.0001885500000000, -0.0003026300000000, -0.0000238000000000 ] - [ -0.0000679700000000, -0.0002381600000000, 0.0002614200000000 ] - [ -0.0007921300000000, 0.0007897100000000, 0.0007546900000000 ] - [ -0.0002550700000000, -0.0003018100000000, -0.0001287100000000 ] - [ -0.0003065900000000, 0.0001113900000000, -0.0000645600000000 ] - [ 0.0003182500000000, 0.0002478000000000, -0.0000291300000000 ] - [ 0.0005592700000000, 0.0011020300000000, 0.0001729000000000 ] - [ 0.0000418500000000, -0.0000065100000000, -0.0002612400000000 ] - [ 0.0001525300000000, -0.0000076100000000, -0.0002439800000000 ] - [ 0.0000186900000000, 0.0000654600000000, 0.0003369100000000 ] - [ 0.0001398800000000, -0.0007341500000000, 0.0000711100000000 ] - [ 0.0001185900000000, -0.0002727100000000, -0.0001510600000000 ] - [ 0.0001599200000000, 0.0000905500000000, -0.0001246700000000 ] - [ 0.0004194100000000, 0.0007776500000000, 0.0004010500000000 ] - [ 0.0001533900000000, -0.0001999700000000, 0.0005859800000000 ] - [ -0.0000860100000000, -0.0002597100000000, -0.0005966500000000 ] - [ 0.0002020800000000, -0.0001743100000000, -0.0007496400000000 ] - [ 0.0002268100000000, 0.0004239300000000, 0.0005444200000000 ] - [ -0.0000987200000000, 0.0000622000000000, -0.0011445000000000 ] - [ -0.0002960500000000, -0.0001020300000000, -0.0001064200000000 ] - [ 0.0002785000000000, 0.0000732900000000, -0.0000651100000000 ] - [ -0.0004689500000000, -0.0001825900000000, -0.0004040300000000 ] - [ -0.0003738900000000, 0.0003884600000000, 0.0006688200000000 ] - [ 0.0006741100000000, 0.0006200300000000, -0.0001827100000000 ] - [ 0.0004023600000000, -0.0001873100000000, -0.0005530000000000 ] - [ -0.0002684300000000, -0.0002462300000000, 0.0002986800000000 ]- atom: 37 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0004327600000000, -0.0001643000000000, -0.0000231400000000 ] - [ -0.0000956700000000, 0.0002040500000000, 0.0001920900000000 ] - [ -0.0001796500000000, -0.0001511900000000, 0.0000574200000000 ] - [ -0.0001078700000000, -0.0004864400000000, -0.0007468900000000 ] - [ 0.0071392800000000, 0.0142597700000000, 0.0205438700000000 ] - [ 0.0003336800000000, 0.0000849100000000, -0.0007819600000000 ] - [ 0.0002144800000000, -0.0000780500000000, -0.0008170400000000 ] - [ -0.0002756800000000, 0.0000850200000000, 0.0007700600000000 ] - [ -0.0035940900000000, 0.0024046200000000, 0.0079718000000000 ] - [ -0.0000301900000000, -0.0003513300000000, -0.0002582900000000 ] - [ 0.0000344600000000, 0.0006611800000000, -0.0000116300000000 ] - [ 0.0001749200000000, 0.0002616000000000, -0.0000790700000000 ] - [ -0.0007628500000000, -0.0002563300000000, 0.0014737700000000 ] - [ -0.0000149000000000, 0.0003702800000000, -0.0003459300000000 ] - [ 0.0001890900000000, -0.0001350700000000, -0.0004714200000000 ] - [ -0.0000827600000000, -0.0004741900000000, 0.0002704600000000 ] - [ -0.0004820000000000, -0.0004990000000000, 0.0006696700000000 ] - [ 0.0005636300000000, -0.0001935400000000, -0.0002384400000000 ] - [ 0.0005361900000000, 0.0002176900000000, -0.0001218000000000 ] - [ -0.0006357400000000, 0.0003643300000000, -0.0001066100000000 ] - [ -0.0003699300000000, -0.0004988700000000, 0.0006592900000000 ] - [ 0.0002152000000000, -0.0007218600000000, -0.0006327600000000 ] - [ 0.0003487900000000, 0.0006676800000000, -0.0005449700000000 ] - [ 0.0004292000000000, 0.0003893700000000, 0.0003042800000000 ] - [ 0.0050646200000000, 0.0013223800000000, 0.0040772000000000 ] - [ -0.0000852800000000, 0.0001639000000000, -0.0004179100000000 ] - [ -0.0001060600000000, -0.0002174000000000, -0.0003434500000000 ] - [ 0.0000589400000000, -0.0001637700000000, 0.0004258000000000 ] - [ -0.0039179100000000, -0.0035432300000000, -0.0029136500000000 ] - [ -0.0004229800000000, -0.0004484600000000, 0.0005558100000000 ] - [ -0.0003817900000000, 0.0004486400000000, 0.0005464300000000 ] - [ 0.0007701300000000, 0.0004746900000000, -0.0004668400000000 ] - [ 0.0032129900000000, 0.0085356500000000, 0.0042673300000000 ] - [ -0.0000273100000000, -0.0000065500000000, 0.0002869200000000 ] - [ -0.0001084300000000, -0.0001113200000000, 0.0000385200000000 ] - [ -0.0003058600000000, -0.0001882800000000, -0.0000591100000000 ] - [ -0.0042375700000000, -0.0215061900000000, -0.0450115600000000 ] - [ 0.0000312100000000, 0.0003583200000000, -0.0000291500000000 ] - [ 0.0000920500000000, -0.0004751400000000, 0.0000442400000000 ] - [ -0.0001347000000000, -0.0003886100000000, 0.0000939500000000 ] - [ 0.0009696300000000, 0.0014548800000000, 0.0020162000000000 ] - [ -0.0005244200000000, 0.0005695700000000, -0.0005895800000000 ] - [ -0.0002298100000000, -0.0008027100000000, -0.0004283600000000 ] - [ -0.0000079300000000, -0.0004949200000000, 0.0012037200000000 ] - [ 0.0032474700000000, -0.0053180700000000, -0.0002801900000000 ] - [ -0.0000145300000000, -0.0003445600000000, -0.0002744600000000 ] - [ -0.0002617700000000, 0.0002079200000000, -0.0003213100000000 ] - [ -0.0001536000000000, 0.0004403200000000, 0.0005488000000000 ] - [ -0.0065968600000000, 0.0037656200000000, 0.0018442700000000 ] - [ 0.0000574900000000, 0.0004406500000000, 0.0000178400000000 ] - [ 0.0001353900000000, -0.0004704300000000, -0.0002762200000000 ] - [ -0.0002209800000000, -0.0001811000000000, 0.0002729400000000 ] - [ -0.0006621400000000, -0.0011766500000000, -0.0009254600000000 ] - [ -0.0002677500000000, -0.0003515700000000, -0.0000524300000000 ] - [ -0.0003261200000000, 0.0000206000000000, -0.0001743500000000 ] - [ 0.0002529500000000, 0.0001614100000000, 0.0000564800000000 ] - [ 0.0017136400000000, -0.0004015300000000, 0.0027680900000000 ] - [ -0.0001010300000000, -0.0001750600000000, -0.0001666800000000 ] - [ -0.0000334500000000, 0.0001245300000000, -0.0002241500000000 ] - [ 0.0000429800000000, 0.0000699000000000, 0.0003931600000000 ] - [ 0.0010855500000000, -0.0001027900000000, -0.0003385800000000 ] - [ 0.0001750400000000, -0.0002657600000000, -0.0000955300000000 ] - [ 0.0001796600000000, 0.0001741200000000, -0.0001381000000000 ] - [ 0.0000091600000000, 0.0003392000000000, 0.0001902700000000 ] - [ 0.0003829200000000, -0.0001406600000000, 0.0009643300000000 ] - [ -0.0000061500000000, -0.0003599900000000, -0.0006915700000000 ] - [ -0.0004798500000000, 0.0003065900000000, -0.0005011700000000 ] - [ 0.0000720600000000, 0.0003689000000000, 0.0004748900000000 ] - [ -0.0017797000000000, 0.0006155900000000, 0.0069256500000000 ] - [ 0.0003805400000000, 0.0003713400000000, 0.0003515100000000 ] - [ 0.0004359400000000, -0.0000379600000000, -0.0001147000000000 ] - [ -0.0000666300000000, 0.0011463600000000, -0.0007247600000000 ] - [ -0.0001986200000000, 0.0001952700000000, 0.0005396300000000 ] - [ -0.0002540500000000, 0.0001392800000000, -0.0001219500000000 ] - [ 0.0002887000000000, -0.0003237000000000, -0.0004718900000000 ] - [ -0.0007261400000000, -0.0001795500000000, -0.0004836800000000 ]- atom: 37 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ -0.0002007400000000, 0.0005132600000000, -0.0002306800000000 ] - [ -0.0001238800000000, 0.0001534800000000, 0.0000363500000000 ] - [ -0.0000401400000000, -0.0002071000000000, 0.0001701600000000 ] - [ 0.0003281300000000, 0.0001254600000000, 0.0005190800000000 ] - [ -0.0079401700000000, -0.0141148000000000, -0.0188292600000000 ] - [ 0.0001765400000000, 0.0001574100000000, -0.0008358600000000 ] - [ 0.0002935400000000, -0.0001650100000000, -0.0007993700000000 ] - [ -0.0002363100000000, -0.0003237800000000, 0.0008498600000000 ] - [ 0.0035025900000000, -0.0030392100000000, -0.0078965000000000 ] - [ -0.0001250700000000, -0.0005994500000000, 0.0001853000000000 ] - [ -0.0001868500000000, 0.0002905300000000, -0.0000641200000000 ] - [ -0.0000195500000000, 0.0006904600000000, 0.0001506600000000 ] - [ 0.0006648800000000, 0.0009181200000000, -0.0006950800000000 ] - [ 0.0001168000000000, 0.0003000100000000, -0.0004194400000000 ] - [ -0.0000860000000000, -0.0005356200000000, -0.0002910800000000 ] - [ -0.0000183300000000, -0.0001973900000000, 0.0004930400000000 ] - [ -0.0007080500000000, 0.0000635700000000, -0.0005221900000000 ] - [ 0.0006320900000000, -0.0002473200000000, 0.0000982800000000 ] - [ 0.0006564700000000, 0.0002189000000000, -0.0000150800000000 ] - [ -0.0005542300000000, 0.0000733100000000, 0.0002446200000000 ] - [ -0.0001981300000000, -0.0008340500000000, 0.0005929300000000 ] - [ 0.0003514100000000, -0.0006040100000000, -0.0006256400000000 ] - [ 0.0002179600000000, 0.0006588500000000, -0.0007128100000000 ] - [ -0.0010070900000000, 0.0009340200000000, 0.0009528500000000 ] - [ -0.0048421700000000, -0.0009124100000000, -0.0032905200000000 ] - [ -0.0001739400000000, 0.0002354300000000, -0.0003531000000000 ] - [ -0.0001526100000000, -0.0001828700000000, -0.0004269600000000 ] - [ 0.0001989000000000, -0.0002368800000000, 0.0003441000000000 ] - [ 0.0047794400000000, 0.0027442300000000, 0.0017803100000000 ] - [ -0.0003973300000000, -0.0004018900000000, 0.0005564000000000 ] - [ -0.0004390600000000, 0.0004022500000000, 0.0005643100000000 ] - [ 0.0000497700000000, 0.0003740200000000, -0.0006453000000000 ] - [ -0.0031568900000000, -0.0085449500000000, -0.0044739400000000 ] - [ -0.0000621600000000, 0.0000870100000000, -0.0001067300000000 ] - [ 0.0000179700000000, 0.0000308400000000, 0.0001400000000000 ] - [ 0.0003986000000000, 0.0001038500000000, -0.0001098200000000 ] - [ 0.0044102000000000, 0.0221083900000000, 0.0453212800000000 ] - [ 0.0001768300000000, 0.0004744900000000, 0.0000510600000000 ] - [ 0.0001162100000000, -0.0003580000000000, -0.0000233000000000 ] - [ -0.0000735000000000, -0.0004443800000000, -0.0001146600000000 ] - [ -0.0002993300000000, -0.0000730300000000, -0.0011549700000000 ] - [ -0.0001711700000000, 0.0007644300000000, -0.0002601700000000 ] - [ -0.0004636800000000, -0.0005344800000000, -0.0004263700000000 ] - [ 0.0007026100000000, -0.0008407400000000, -0.0003590000000000 ] - [ -0.0031266300000000, 0.0046449000000000, 0.0009282300000000 ] - [ -0.0001259100000000, -0.0003104800000000, -0.0003763100000000 ] - [ 0.0001179600000000, 0.0004490400000000, -0.0003291700000000 ] - [ 0.0002941900000000, 0.0002146800000000, 0.0000998500000000 ] - [ 0.0063571200000000, -0.0030034200000000, -0.0014111700000000 ] - [ 0.0002636500000000, 0.0003108600000000, -0.0004382400000000 ] - [ 0.0001850100000000, -0.0002828000000000, -0.0001439800000000 ] - [ -0.0000973200000000, -0.0005719200000000, 0.0001507500000000 ] - [ 0.0012637500000000, 0.0009265400000000, 0.0011881900000000 ] - [ -0.0003472200000000, 0.0001040900000000, -0.0002010700000000 ] - [ -0.0002877400000000, 0.0002263600000000, -0.0000826200000000 ] - [ 0.0003595500000000, 0.0000866800000000, 0.0002002400000000 ] - [ -0.0016609600000000, 0.0004602700000000, -0.0021987000000000 ] - [ 0.0000822200000000, 0.0002480000000000, -0.0004026800000000 ] - [ 0.0000141100000000, -0.0001903800000000, -0.0003444900000000 ] - [ -0.0000249300000000, -0.0001404500000000, 0.0001768500000000 ] - [ -0.0013130900000000, -0.0004136800000000, 0.0005925300000000 ] - [ 0.0000591700000000, -0.0002585900000000, -0.0001685200000000 ] - [ 0.0000544900000000, 0.0003508200000000, -0.0001262500000000 ] - [ -0.0002402800000000, 0.0001881500000000, 0.0000767500000000 ] - [ -0.0001841100000000, -0.0004119800000000, 0.0003560100000000 ] - [ -0.0001967000000000, -0.0001939300000000, -0.0006312800000000 ] - [ 0.0002700700000000, 0.0002501800000000, -0.0008167900000000 ] - [ 0.0001281400000000, 0.0001860200000000, 0.0008466200000000 ] - [ 0.0012592200000000, -0.0004690700000000, -0.0073498300000000 ] - [ 0.0002524800000000, -0.0002339800000000, -0.0003329800000000 ] - [ 0.0001973300000000, -0.0001012400000000, 0.0001269100000000 ] - [ -0.0005585700000000, -0.0012620400000000, 0.0007015400000000 ] - [ -0.0004998600000000, 0.0002410400000000, 0.0002462500000000 ] - [ 0.0009548400000000, 0.0002934200000000, -0.0006625400000000 ] - [ 0.0004081000000000, -0.0001089200000000, -0.0003096400000000 ] - [ 0.0000273700000000, -0.0002530900000000, 0.0012669100000000 ]- atom: 41 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ -0.0004142800000000, 0.0005402500000000, 0.0003466700000000 ] - [ -0.0002056500000000, 0.0002612300000000, 0.0001129500000000 ] - [ -0.0002899200000000, -0.0000977600000000, 0.0001166900000000 ] - [ -0.0000743700000000, 0.0002548200000000, -0.0002085100000000 ] - [ 0.0052246900000000, -0.0056525600000000, 0.0044260300000000 ] - [ -0.0000024300000000, 0.0001457600000000, -0.0007362900000000 ] - [ 0.0001993900000000, -0.0001009500000000, -0.0008602800000000 ] - [ -0.0000230600000000, -0.0005477600000000, 0.0005125800000000 ] - [ 0.0120851900000000, 0.0134794000000000, 0.0047463900000000 ] - [ 0.0002606300000000, -0.0005597600000000, 0.0002110600000000 ] - [ 0.0000248600000000, 0.0005148600000000, -0.0000869100000000 ] - [ 0.0002028700000000, 0.0005067000000000, 0.0001717300000000 ] - [ 0.0004982700000000, 0.0005382200000000, -0.0005883700000000 ] - [ 0.0001592700000000, 0.0002945500000000, -0.0002890800000000 ] - [ 0.0006157400000000, 0.0000106800000000, -0.0006260400000000 ] - [ -0.0002274200000000, -0.0004973200000000, 0.0005764900000000 ] - [ -0.0004157500000000, -0.0004458900000000, -0.0004426000000000 ] - [ 0.0006202500000000, -0.0002459300000000, -0.0000693700000000 ] - [ 0.0005803600000000, 0.0002082900000000, -0.0001927000000000 ] - [ -0.0011797900000000, -0.0001396700000000, 0.0003022400000000 ] - [ 0.0011995100000000, -0.0007708700000000, 0.0035430200000000 ] - [ 0.0002466800000000, -0.0006267200000000, -0.0006151400000000 ] - [ 0.0004244300000000, 0.0005923200000000, -0.0005639800000000 ] - [ -0.0009046200000000, 0.0007914000000000, 0.0011783700000000 ] - [ 0.0008905200000000, -0.0003628100000000, -0.0003067000000000 ] - [ 0.0000102100000000, 0.0001578300000000, -0.0004284300000000 ] - [ -0.0000717800000000, -0.0002422200000000, -0.0003572100000000 ] - [ 0.0000818900000000, -0.0001517900000000, 0.0005696600000000 ] - [ 0.0050978200000000, -0.0010015500000000, -0.0019071700000000 ] - [ -0.0004065800000000, -0.0004537500000000, 0.0006017000000000 ] - [ -0.0002607400000000, 0.0004206700000000, 0.0008984200000000 ] - [ 0.0004721200000000, -0.0001158400000000, 0.0002396900000000 ] - [ 0.0233621500000000, -0.0069111000000000, 0.0247058100000000 ] - [ 0.0001125100000000, -0.0001300000000000, -0.0001991800000000 ] - [ -0.0002120100000000, -0.0001247500000000, 0.0000460900000000 ] - [ -0.0000322000000000, 0.0000947300000000, 0.0001119200000000 ] - [ 0.0009263800000000, -0.0058574400000000, 0.0008850600000000 ] - [ 0.0001367200000000, 0.0004220000000000, -0.0001630500000000 ] - [ 0.0001555800000000, -0.0004623000000000, 0.0001439200000000 ] - [ -0.0001642400000000, -0.0004358800000000, -0.0003910400000000 ] - [ -0.0644811100000000, -0.0043151200000000, -0.0387896000000000 ] - [ -0.0002880300000000, 0.0006762600000000, -0.0003388600000000 ] - [ -0.0001284800000000, -0.0006793800000000, -0.0002992000000000 ] - [ 0.0001801300000000, -0.0007731700000000, 0.0003116800000000 ] - [ 0.0006704300000000, 0.0051886000000000, 0.0069323800000000 ] - [ -0.0001522400000000, -0.0002658000000000, -0.0002393600000000 ] - [ -0.0003646700000000, 0.0004884500000000, -0.0000532400000000 ] - [ 0.0000706300000000, 0.0003575600000000, 0.0006516700000000 ] - [ 0.0064454100000000, 0.0087990000000000, -0.0007887000000000 ] - [ -0.0000302900000000, 0.0010431200000000, -0.0002348200000000 ] - [ 0.0000986300000000, -0.0004184600000000, -0.0001405500000000 ] - [ -0.0000771000000000, -0.0003622800000000, 0.0002076400000000 ] - [ 0.0003356000000000, 0.0013996400000000, 0.0003729000000000 ] - [ -0.0003345000000000, -0.0002085800000000, -0.0000053700000000 ] - [ -0.0004519600000000, 0.0000428800000000, 0.0000242300000000 ] - [ 0.0002144700000000, 0.0001350300000000, -0.0002392300000000 ] - [ -0.0013892200000000, 0.0002358600000000, -0.0006833400000000 ] - [ -0.0000167300000000, 0.0000502600000000, -0.0003982400000000 ] - [ 0.0004770400000000, 0.0014960100000000, -0.0008504000000000 ] - [ -0.0000760800000000, -0.0001088200000000, 0.0001596800000000 ] - [ -0.0000555400000000, -0.0002408300000000, 0.0003568700000000 ] - [ 0.0001611200000000, -0.0002952700000000, -0.0001035900000000 ] - [ 0.0000749300000000, 0.0001952700000000, -0.0000957800000000 ] - [ 0.0004395300000000, 0.0002092100000000, 0.0001089300000000 ] - [ 0.0001793000000000, -0.0000439800000000, 0.0005583900000000 ] - [ -0.0000315300000000, -0.0002360800000000, -0.0006416300000000 ] - [ -0.0001623200000000, 0.0001318900000000, -0.0006039400000000 ] - [ 0.0001547000000000, 0.0004330200000000, 0.0007655500000000 ] - [ 0.0000557400000000, -0.0006701600000000, 0.0003487800000000 ] - [ 0.0065604200000000, -0.0055859600000000, 0.0007168900000000 ] - [ 0.0003060500000000, 0.0001396200000000, -0.0000284800000000 ] - [ 0.0031979900000000, -0.0004033300000000, -0.0025160200000000 ] - [ -0.0012282600000000, 0.0004884100000000, 0.0007246000000000 ] - [ 0.0009861000000000, 0.0003058400000000, 0.0000501200000000 ] - [ 0.0003524700000000, 0.0000491300000000, -0.0006196700000000 ] - [ -0.0003958500000000, -0.0005569500000000, -0.0000347100000000 ]- atom: 41 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ 0.0006366300000000, -0.0001792900000000, -0.0005564500000000 ] - [ -0.0000131500000000, 0.0000972700000000, 0.0001126900000000 ] - [ 0.0000700900000000, -0.0002600100000000, 0.0001111500000000 ] - [ 0.0002962600000000, -0.0006141500000000, -0.0000221400000000 ] - [ -0.0057874200000000, 0.0059384600000000, -0.0029284900000000 ] - [ 0.0005133200000000, 0.0000976000000000, -0.0008810600000000 ] - [ 0.0003087400000000, -0.0001408100000000, -0.0007576000000000 ] - [ -0.0004846100000000, 0.0003033000000000, 0.0011011500000000 ] - [ -0.0120675300000000, -0.0145329400000000, -0.0045885800000000 ] - [ -0.0004232800000000, -0.0003885300000000, -0.0002835000000000 ] - [ -0.0001793300000000, 0.0004396600000000, 0.0000139300000000 ] - [ -0.0000469900000000, 0.0004456800000000, -0.0000994300000000 ] - [ -0.0005850700000000, 0.0001379800000000, 0.0013392000000000 ] - [ -0.0000597900000000, 0.0003775400000000, -0.0004720600000000 ] - [ -0.0005132200000000, -0.0006845200000000, -0.0001389900000000 ] - [ 0.0001312800000000, -0.0001801300000000, 0.0001877000000000 ] - [ -0.0007715600000000, 0.0000122800000000, 0.0005892200000000 ] - [ 0.0005711300000000, -0.0001916900000000, -0.0000676500000000 ] - [ 0.0006114600000000, 0.0002297600000000, 0.0000541400000000 ] - [ -0.0000118500000000, 0.0005765200000000, -0.0001642100000000 ] - [ -0.0017521300000000, -0.0005444600000000, -0.0022934900000000 ] - [ 0.0003204000000000, -0.0006990600000000, -0.0006436900000000 ] - [ 0.0001444000000000, 0.0007340100000000, -0.0006925700000000 ] - [ 0.0003335500000000, 0.0005361500000000, 0.0000665300000000 ] - [ -0.0006604900000000, 0.0007997500000000, 0.0010766300000000 ] - [ -0.0002669600000000, 0.0002406600000000, -0.0003426300000000 ] - [ -0.0001866000000000, -0.0001577900000000, -0.0004142800000000 ] - [ 0.0001795500000000, -0.0002484900000000, 0.0002027000000000 ] - [ -0.0043827400000000, 0.0001733900000000, 0.0008247600000000 ] - [ -0.0004142000000000, -0.0003970000000000, 0.0005101200000000 ] - [ -0.0005593200000000, 0.0004294400000000, 0.0002143800000000 ] - [ 0.0003413200000000, 0.0009574300000000, -0.0013457100000000 ] - [ -0.0237514000000000, 0.0072216100000000, -0.0257549500000000 ] - [ -0.0002036300000000, 0.0002086800000000, 0.0003767300000000 ] - [ 0.0001182600000000, 0.0000410900000000, 0.0001327300000000 ] - [ 0.0001213000000000, -0.0001764700000000, -0.0002936300000000 ] - [ -0.0011135500000000, 0.0067064600000000, -0.0009300000000000 ] - [ 0.0000702600000000, 0.0004105800000000, 0.0001849300000000 ] - [ 0.0000523800000000, -0.0003706100000000, -0.0001222800000000 ] - [ -0.0000439100000000, -0.0003967500000000, 0.0003656100000000 ] - [ 0.0658740400000000, 0.0054478700000000, 0.0404736500000000 ] - [ -0.0004058200000000, 0.0006570900000000, -0.0005146900000000 ] - [ -0.0005566100000000, -0.0006546200000000, -0.0005525800000000 ] - [ 0.0005137300000000, -0.0005629400000000, 0.0005441200000000 ] - [ -0.0005754100000000, -0.0058124800000000, -0.0062652200000000 ] - [ 0.0000148700000000, -0.0003905600000000, -0.0004132700000000 ] - [ 0.0002251700000000, 0.0001644100000000, -0.0005970800000000 ] - [ 0.0000690000000000, 0.0002976800000000, 0.0000021200000000 ] - [ -0.0067596600000000, -0.0080136500000000, 0.0011906300000000 ] - [ 0.0003631700000000, -0.0002864000000000, -0.0001834100000000 ] - [ 0.0002202600000000, -0.0003349000000000, -0.0002795600000000 ] - [ -0.0002451200000000, -0.0003902200000000, 0.0002108700000000 ] - [ 0.0003397700000000, -0.0016043900000000, -0.0001112000000000 ] - [ -0.0002768000000000, -0.0000389300000000, -0.0002511900000000 ] - [ -0.0001605700000000, 0.0002054900000000, -0.0002806000000000 ] - [ 0.0003952300000000, 0.0001149100000000, 0.0004907400000000 ] - [ 0.0013680600000000, -0.0001501500000000, 0.0012289700000000 ] - [ -0.0000025100000000, 0.0000206500000000, -0.0001704800000000 ] - [ -0.0005003800000000, -0.0015832000000000, 0.0002938800000000 ] - [ 0.0000965300000000, 0.0000393000000000, 0.0004072400000000 ] - [ -0.0001761900000000, -0.0002823700000000, -0.0000906600000000 ] - [ 0.0000731700000000, -0.0002287800000000, -0.0001618500000000 ] - [ 0.0001586400000000, 0.0003305900000000, -0.0001683300000000 ] - [ -0.0006713000000000, 0.0003118700000000, 0.0001517800000000 ] - [ 0.0000250700000000, -0.0005108200000000, 0.0007658600000000 ] - [ -0.0001693800000000, -0.0003187000000000, -0.0006823300000000 ] - [ -0.0000416300000000, 0.0004208400000000, -0.0007198400000000 ] - [ 0.0000481200000000, 0.0001212000000000, 0.0005506500000000 ] - [ -0.0006926900000000, 0.0008118700000000, -0.0003588400000000 ] - [ -0.0058496600000000, 0.0055741900000000, -0.0006679500000000 ] - [ 0.0003275600000000, -0.0002754900000000, 0.0000415400000000 ] - [ -0.0038671700000000, 0.0002556500000000, 0.0025676800000000 ] - [ 0.0005406600000000, -0.0000557000000000, 0.0000578700000000 ] - [ -0.0002909600000000, 0.0001277400000000, -0.0008364800000000 ] - [ 0.0003449800000000, -0.0004779100000000, -0.0001641700000000 ] - [ -0.0002977400000000, 0.0001182300000000, 0.0008212400000000 ]- atom: 41 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0008128000000000, -0.0001414000000000, -0.0004769600000000 ] - [ -0.0001449100000000, 0.0000293900000000, 0.0001005800000000 ] - [ -0.0000627900000000, -0.0001331900000000, 0.0001589200000000 ] - [ 0.0000070700000000, -0.0001388300000000, 0.0000820800000000 ] - [ -0.0033880000000000, 0.0047791900000000, -0.0015453800000000 ] - [ 0.0001651100000000, -0.0000507000000000, -0.0006930400000000 ] - [ 0.0002498100000000, -0.0001544900000000, -0.0007021700000000 ] - [ -0.0004240100000000, -0.0000132100000000, 0.0009249800000000 ] - [ 0.0113566800000000, 0.0810166200000000, 0.0076232100000000 ] - [ 0.0001118500000000, -0.0006122800000000, 0.0000402400000000 ] - [ -0.0000951200000000, 0.0004218700000000, 0.0000072600000000 ] - [ 0.0000148100000000, 0.0004926800000000, 0.0001268600000000 ] - [ -0.0002685200000000, 0.0007286400000000, 0.0003547700000000 ] - [ 0.0000773300000000, 0.0003862100000000, -0.0005349700000000 ] - [ -0.0002970100000000, 0.0002559300000000, 0.0006242900000000 ] - [ -0.0000219100000000, -0.0002047100000000, 0.0005112400000000 ] - [ -0.0005300000000000, -0.0002660600000000, 0.0001711200000000 ] - [ 0.0005453300000000, -0.0000992800000000, -0.0000875800000000 ] - [ 0.0006063300000000, 0.0002399600000000, 0.0000039400000000 ] - [ -0.0005159300000000, 0.0000568600000000, 0.0000872000000000 ] - [ -0.0022585900000000, -0.0015708700000000, -0.0001943700000000 ] - [ 0.0003542300000000, -0.0007550700000000, -0.0006563100000000 ] - [ 0.0002666600000000, 0.0007115400000000, -0.0006146100000000 ] - [ -0.0002205100000000, 0.0004832800000000, 0.0005770200000000 ] - [ -0.0010840600000000, 0.0020897000000000, 0.0014799400000000 ] - [ -0.0003421400000000, 0.0003001100000000, -0.0002162700000000 ] - [ -0.0001191400000000, -0.0001796700000000, -0.0004288400000000 ] - [ 0.0002701000000000, -0.0002705000000000, 0.0003349700000000 ] - [ -0.0005786800000000, -0.0009077100000000, -0.0006283400000000 ] - [ -0.0004397700000000, -0.0003709400000000, 0.0005597900000000 ] - [ -0.0005941400000000, 0.0005356300000000, 0.0001659600000000 ] - [ 0.0007307700000000, 0.0002755400000000, -0.0002223700000000 ] - [ -0.0009097200000000, 0.0135573300000000, -0.0074514900000000 ] - [ -0.0000271300000000, 0.0001946000000000, -0.0000026100000000 ] - [ -0.0000358000000000, -0.0000627600000000, 0.0000819000000000 ] - [ 0.0000604700000000, -0.0000472900000000, -0.0002160900000000 ] - [ -0.0052045700000000, 0.0121600000000000, -0.0004504000000000 ] - [ -0.0000542200000000, 0.0007006300000000, 0.0000711200000000 ] - [ 0.0000738000000000, -0.0004038700000000, -0.0001344300000000 ] - [ -0.0000190200000000, -0.0004472300000000, -0.0001699700000000 ] - [ -0.0051226700000000, -0.1341376100000000, -0.0003690300000000 ] - [ -0.0003559900000000, 0.0008018600000000, -0.0003229300000000 ] - [ -0.0003605800000000, -0.0005393400000000, -0.0004170600000000 ] - [ 0.0004520600000000, -0.0006425500000000, 0.0004301500000000 ] - [ 0.0007847400000000, 0.0015406700000000, 0.0040644300000000 ] - [ -0.0001178400000000, -0.0002466900000000, -0.0002601700000000 ] - [ 0.0001983600000000, -0.0001165900000000, -0.0002787500000000 ] - [ 0.0000218700000000, 0.0002941200000000, 0.0002731600000000 ] - [ 0.0079407200000000, 0.0115283300000000, -0.0008873100000000 ] - [ 0.0002664600000000, 0.0012736700000000, -0.0000895600000000 ] - [ 0.0002162400000000, -0.0003619200000000, -0.0002574400000000 ] - [ -0.0002513000000000, -0.0003517900000000, -0.0000539800000000 ] - [ -0.0009232200000000, -0.0011050800000000, -0.0001648000000000 ] - [ -0.0003720400000000, 0.0002574200000000, 0.0002301800000000 ] - [ -0.0003505400000000, 0.0001720700000000, -0.0000844300000000 ] - [ 0.0004061100000000, 0.0001099200000000, 0.0000536400000000 ] - [ 0.0033791500000000, -0.0014646900000000, 0.0013571300000000 ] - [ -0.0000367600000000, 0.0000179500000000, -0.0002740900000000 ] - [ 0.0031552100000000, 0.0031641900000000, -0.0026434000000000 ] - [ 0.0001033200000000, -0.0000733200000000, 0.0003108400000000 ] - [ -0.0002925600000000, -0.0003801200000000, 0.0002094600000000 ] - [ 0.0001715400000000, -0.0002529100000000, -0.0000626900000000 ] - [ 0.0002893700000000, 0.0002264100000000, -0.0001366200000000 ] - [ -0.0001552700000000, 0.0002434500000000, 0.0001578800000000 ] - [ 0.0000452200000000, 0.0003302900000000, 0.0002148400000000 ] - [ -0.0000771800000000, -0.0003196300000000, -0.0006960400000000 ] - [ 0.0004134600000000, 0.0010083500000000, -0.0009245400000000 ] - [ -0.0000986800000000, 0.0000923200000000, 0.0005410000000000 ] - [ -0.0006920200000000, -0.0000206900000000, 0.0001476300000000 ] - [ -0.0057659200000000, 0.0065269700000000, 0.0003865700000000 ] - [ 0.0003294000000000, -0.0001727100000000, 0.0001426400000000 ] - [ -0.0006511600000000, 0.0002783400000000, 0.0002015300000000 ] - [ -0.0006436500000000, 0.0001740100000000, 0.0003856500000000 ] - [ 0.0000495700000000, -0.0001350900000000, -0.0001938500000000 ] - [ 0.0002784400000000, -0.0003805200000000, -0.0002950300000000 ] - [ -0.0003013300000000, 0.0000753000000000, 0.0006437900000000 ]- atom: 41 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0005909600000000, 0.0005019100000000, 0.0002619500000000 ] - [ -0.0000739700000000, 0.0003306900000000, 0.0001263100000000 ] - [ -0.0001559300000000, -0.0002261000000000, 0.0000677900000000 ] - [ 0.0002129800000000, -0.0002161000000000, -0.0003094200000000 ] - [ 0.0028545400000000, -0.0045501300000000, 0.0031347900000000 ] - [ 0.0003425500000000, 0.0002964000000000, -0.0009247900000000 ] - [ 0.0002628300000000, -0.0000874400000000, -0.0009149800000000 ] - [ -0.0000843200000000, -0.0002320600000000, 0.0006896600000000 ] - [ -0.0101648800000000, -0.0776485600000000, -0.0064756900000000 ] - [ -0.0002692800000000, -0.0003395400000000, -0.0001153700000000 ] - [ -0.0000608200000000, 0.0005301500000000, -0.0000816200000000 ] - [ 0.0001364700000000, 0.0004608700000000, -0.0000516100000000 ] - [ 0.0001649300000000, -0.0000569000000000, 0.0004083200000000 ] - [ 0.0000199600000000, 0.0002834500000000, -0.0002220800000000 ] - [ 0.0003975400000000, -0.0009455200000000, -0.0013982500000000 ] - [ -0.0000817300000000, -0.0004637300000000, 0.0002562300000000 ] - [ -0.0006606700000000, -0.0001720400000000, -0.0000353400000000 ] - [ 0.0006482200000000, -0.0003391800000000, -0.0000482100000000 ] - [ 0.0005846600000000, 0.0001983200000000, -0.0001439400000000 ] - [ -0.0006830800000000, 0.0003797400000000, 0.0000563600000000 ] - [ 0.0017054700000000, 0.0002426600000000, 0.0014621600000000 ] - [ 0.0002113500000000, -0.0005705100000000, -0.0006015500000000 ] - [ 0.0002991900000000, 0.0006137900000000, -0.0006449700000000 ] - [ -0.0003508500000000, 0.0008449100000000, 0.0006839000000000 ] - [ 0.0013308400000000, -0.0016618000000000, -0.0007021600000000 ] - [ 0.0000872500000000, 0.0000987500000000, -0.0005571500000000 ] - [ -0.0001404800000000, -0.0002202200000000, -0.0003417600000000 ] - [ -0.0000096400000000, -0.0001292300000000, 0.0004376700000000 ] - [ 0.0014194500000000, 0.0000493100000000, -0.0004973500000000 ] - [ -0.0003809300000000, -0.0004798900000000, 0.0005524900000000 ] - [ -0.0002242400000000, 0.0003122000000000, 0.0009525900000000 ] - [ 0.0000866600000000, 0.0005690700000000, -0.0008830800000000 ] - [ 0.0010342600000000, -0.0134473200000000, 0.0072747500000000 ] - [ -0.0000618200000000, -0.0001164400000000, 0.0001781400000000 ] - [ -0.0000543600000000, -0.0000184800000000, 0.0000987800000000 ] - [ 0.0000293800000000, -0.0000334200000000, 0.0000375400000000 ] - [ 0.0049079200000000, -0.0110263400000000, 0.0004530100000000 ] - [ 0.0002647300000000, 0.0001295300000000, -0.0000514800000000 ] - [ 0.0001335400000000, -0.0004279300000000, 0.0001562600000000 ] - [ -0.0001889500000000, -0.0003861700000000, 0.0001446300000000 ] - [ 0.0046622400000000, 0.1309592000000000, 0.0002071000000000 ] - [ -0.0003360800000000, 0.0005300000000000, -0.0005277200000000 ] - [ -0.0003357900000000, -0.0007965300000000, -0.0004364700000000 ] - [ 0.0002420400000000, -0.0006935300000000, 0.0004230600000000 ] - [ -0.0006222600000000, -0.0022419600000000, -0.0034861400000000 ] - [ -0.0000200300000000, -0.0004095500000000, -0.0003930800000000 ] - [ -0.0003429000000000, 0.0007790100000000, -0.0003747700000000 ] - [ 0.0001210200000000, 0.0003592700000000, 0.0003779000000000 ] - [ -0.0081575600000000, -0.0106621000000000, 0.0012838700000000 ] - [ 0.0000548700000000, -0.0005476700000000, -0.0003450700000000 ] - [ 0.0001032800000000, -0.0003891900000000, -0.0001616600000000 ] - [ -0.0000701700000000, -0.0003982200000000, 0.0004673200000000 ] - [ 0.0015136500000000, 0.0008578000000000, 0.0004225500000000 ] - [ -0.0002413800000000, -0.0005153600000000, -0.0004955300000000 ] - [ -0.0002612100000000, 0.0000755300000000, -0.0001726700000000 ] - [ 0.0002136200000000, 0.0001368200000000, 0.0002060600000000 ] - [ -0.0033633800000000, 0.0015643400000000, -0.0007485600000000 ] - [ 0.0000181000000000, 0.0000534500000000, -0.0002957800000000 ] - [ -0.0032438000000000, -0.0032955500000000, 0.0021239800000000 ] - [ -0.0000841000000000, 0.0000039300000000, 0.0002593000000000 ] - [ 0.0000524600000000, -0.0001427900000000, 0.0000527000000000 ] - [ 0.0000606900000000, -0.0002703800000000, -0.0002046800000000 ] - [ -0.0000567300000000, 0.0002988900000000, -0.0001288000000000 ] - [ -0.0000727300000000, 0.0002783800000000, 0.0001050600000000 ] - [ 0.0001618200000000, -0.0008935400000000, 0.0011005700000000 ] - [ -0.0001232700000000, -0.0002350200000000, -0.0006278000000000 ] - [ -0.0006258200000000, -0.0004658500000000, -0.0003971900000000 ] - [ 0.0003020700000000, 0.0004626000000000, 0.0007822400000000 ] - [ 0.0000516200000000, 0.0001609400000000, -0.0001668300000000 ] - [ 0.0065465000000000, -0.0064962400000000, -0.0003689700000000 ] - [ 0.0003030600000000, 0.0000388100000000, -0.0001263000000000 ] - [ 0.0000383500000000, -0.0004238800000000, -0.0002429800000000 ] - [ -0.0000566400000000, 0.0002649700000000, 0.0003979500000000 ] - [ 0.0006510200000000, 0.0005641900000000, -0.0005839400000000 ] - [ 0.0004187000000000, -0.0000479500000000, -0.0004908400000000 ] - [ -0.0003990400000000, -0.0005095300000000, 0.0001335600000000 ]- atom: 41 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ -0.0002505200000000, 0.0007857000000000, 0.0010606600000000 ] - [ -0.0000846500000000, 0.0002098600000000, 0.0001093700000000 ] - [ -0.0001393500000000, -0.0001528200000000, 0.0000938900000000 ] - [ 0.0001607100000000, -0.0000195800000000, -0.0002006100000000 ] - [ 0.0025530600000000, -0.0025146600000000, -0.0015626500000000 ] - [ 0.0002979700000000, 0.0001365500000000, -0.0007123700000000 ] - [ 0.0002830000000000, -0.0000561800000000, -0.0008044500000000 ] - [ 0.0001479600000000, -0.0006323100000000, 0.0005188300000000 ] - [ 0.0020948700000000, 0.0083921500000000, 0.0073619800000000 ] - [ -0.0004649500000000, -0.0004898900000000, 0.0002105900000000 ] - [ -0.0000541200000000, 0.0005081600000000, -0.0001058400000000 ] - [ 0.0000694800000000, 0.0003058300000000, 0.0000231300000000 ] - [ -0.0003655800000000, -0.0000154600000000, 0.0008173200000000 ] - [ 0.0000826400000000, 0.0003679500000000, -0.0003558000000000 ] - [ -0.0001428800000000, -0.0002526900000000, -0.0000233400000000 ] - [ -0.0001302200000000, -0.0004790900000000, 0.0004103500000000 ] - [ -0.0002782100000000, -0.0001813800000000, 0.0004026400000000 ] - [ 0.0005435200000000, -0.0003057100000000, 0.0000057000000000 ] - [ 0.0006002000000000, 0.0001943600000000, -0.0001019800000000 ] - [ -0.0009501400000000, 0.0001906500000000, -0.0002051500000000 ] - [ 0.0034357900000000, -0.0002565200000000, 0.0038263900000000 ] - [ 0.0003093900000000, -0.0007049400000000, -0.0006047200000000 ] - [ 0.0002747700000000, 0.0006209300000000, -0.0006891900000000 ] - [ -0.0006429000000000, 0.0005510000000000, 0.0000053700000000 ] - [ -0.0001128000000000, 0.0008233700000000, 0.0001069300000000 ] - [ -0.0000035400000000, 0.0001970600000000, -0.0004750900000000 ] - [ -0.0001163400000000, -0.0002340400000000, -0.0003642500000000 ] - [ -0.0001379600000000, -0.0000586700000000, 0.0005648900000000 ] - [ -0.0001199500000000, 0.0005733500000000, -0.0001668700000000 ] - [ -0.0004294500000000, -0.0004333500000000, 0.0005619200000000 ] - [ -0.0005097400000000, 0.0003855500000000, 0.0004297400000000 ] - [ 0.0001037100000000, 0.0003253600000000, -0.0007319700000000 ] - [ 0.0183827600000000, -0.0123821200000000, 0.0360920900000000 ] - [ -0.0000288900000000, -0.0001221600000000, 0.0000986100000000 ] - [ -0.0000279800000000, -0.0000255400000000, 0.0000246500000000 ] - [ -0.0002752400000000, 0.0000746300000000, -0.0000140100000000 ] - [ -0.0010298100000000, 0.0026789300000000, 0.0011932800000000 ] - [ 0.0000704400000000, 0.0004027000000000, -0.0001172900000000 ] - [ 0.0000800100000000, -0.0004718500000000, -0.0000264600000000 ] - [ -0.0003367100000000, -0.0000397000000000, 0.0008050200000000 ] - [ -0.0218489500000000, 0.0015373100000000, -0.0619896500000000 ] - [ -0.0002746000000000, 0.0005655600000000, -0.0006176500000000 ] - [ -0.0002725000000000, -0.0006527000000000, -0.0003860400000000 ] - [ 0.0002742200000000, -0.0006458300000000, 0.0005378800000000 ] - [ 0.0038441200000000, 0.0076434600000000, 0.0108374200000000 ] - [ -0.0000670700000000, -0.0003894000000000, -0.0003621700000000 ] - [ -0.0001122400000000, 0.0001468200000000, -0.0003098400000000 ] - [ 0.0001154200000000, 0.0007129600000000, 0.0000745800000000 ] - [ -0.0049263600000000, -0.0054243300000000, -0.0001912200000000 ] - [ 0.0004099500000000, 0.0006817000000000, -0.0003092000000000 ] - [ 0.0001391000000000, -0.0003806900000000, -0.0002096200000000 ] - [ -0.0000590600000000, -0.0002668700000000, 0.0002283500000000 ] - [ 0.0004863900000000, -0.0007176700000000, 0.0000560000000000 ] - [ -0.0001347200000000, 0.0000692000000000, -0.0000217000000000 ] - [ -0.0003289700000000, 0.0000116800000000, -0.0001331400000000 ] - [ 0.0001609300000000, 0.0001312800000000, -0.0001666600000000 ] - [ 0.0024404600000000, -0.0009027800000000, 0.0014420800000000 ] - [ -0.0000013400000000, 0.0001078700000000, -0.0003295400000000 ] - [ 0.0000163400000000, -0.0013209500000000, -0.0006921300000000 ] - [ -0.0000209400000000, -0.0001958700000000, 0.0002341600000000 ] - [ -0.0002811300000000, -0.0002763500000000, 0.0002054400000000 ] - [ 0.0001173400000000, -0.0002782100000000, -0.0001202900000000 ] - [ 0.0000576700000000, 0.0002490500000000, -0.0001331800000000 ] - [ 0.0004364100000000, -0.0000190900000000, 0.0000133200000000 ] - [ 0.0001218400000000, -0.0003665100000000, 0.0014214800000000 ] - [ -0.0000817000000000, -0.0002585800000000, -0.0006664800000000 ] - [ 0.0000432000000000, 0.0005906600000000, -0.0007810100000000 ] - [ 0.0001712600000000, 0.0003975500000000, 0.0004036400000000 ] - [ -0.0001047300000000, -0.0005509300000000, 0.0006719500000000 ] - [ -0.0000972700000000, 0.0014150000000000, 0.0008672700000000 ] - [ 0.0002634200000000, -0.0000459000000000, -0.0000434400000000 ] - [ -0.0039562600000000, -0.0002365700000000, 0.0038436000000000 ] - [ 0.0000882800000000, 0.0001714400000000, 0.0003985000000000 ] - [ 0.0009289300000000, 0.0010053400000000, -0.0003681900000000 ] - [ 0.0004099800000000, -0.0000366400000000, -0.0005131800000000 ] - [ -0.0008157900000000, -0.0003664300000000, -0.0003526700000000 ]- atom: 41 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ 0.0004850300000000, -0.0004420800000000, -0.0012927000000000 ] - [ -0.0001339400000000, 0.0001483700000000, 0.0001172700000000 ] - [ -0.0000786100000000, -0.0002050000000000, 0.0001338500000000 ] - [ 0.0000636000000000, -0.0003192300000000, -0.0000215700000000 ] - [ -0.0030698600000000, 0.0026874500000000, 0.0031783400000000 ] - [ 0.0002141500000000, 0.0001076200000000, -0.0009074200000000 ] - [ 0.0002301000000000, -0.0001854000000000, -0.0008093600000000 ] - [ -0.0006594000000000, 0.0003910400000000, 0.0010991200000000 ] - [ -0.0020088200000000, -0.0094501800000000, -0.0074738100000000 ] - [ 0.0003048100000000, -0.0004575800000000, -0.0002841400000000 ] - [ -0.0001014400000000, 0.0004422100000000, 0.0000305100000000 ] - [ 0.0000793200000000, 0.0006470500000000, 0.0000509600000000 ] - [ 0.0002635200000000, 0.0006960500000000, -0.0000413700000000 ] - [ 0.0000159200000000, 0.0003054700000000, -0.0004070100000000 ] - [ 0.0002425300000000, -0.0004149100000000, -0.0007267400000000 ] - [ 0.0000341800000000, -0.0001944400000000, 0.0003598800000000 ] - [ -0.0009166400000000, -0.0002556300000000, -0.0002656800000000 ] - [ 0.0006465500000000, -0.0001337100000000, -0.0001433300000000 ] - [ 0.0005936100000000, 0.0002426400000000, -0.0000327000000000 ] - [ -0.0002477400000000, 0.0002418700000000, 0.0003595000000000 ] - [ -0.0040305400000000, -0.0010523700000000, -0.0026267200000000 ] - [ 0.0002580600000000, -0.0006229700000000, -0.0006545800000000 ] - [ 0.0002904400000000, 0.0007055500000000, -0.0005702700000000 ] - [ 0.0000538100000000, 0.0007898500000000, 0.0012821800000000 ] - [ 0.0003725800000000, -0.0004190700000000, 0.0006678600000000 ] - [ -0.0002542200000000, 0.0002019400000000, -0.0002956600000000 ] - [ -0.0001433100000000, -0.0001659100000000, -0.0004078100000000 ] - [ 0.0003959200000000, -0.0003420500000000, 0.0002056000000000 ] - [ 0.0009726700000000, -0.0014278300000000, -0.0009893500000000 ] - [ -0.0003893000000000, -0.0004177100000000, 0.0005488200000000 ] - [ -0.0003156600000000, 0.0004633700000000, 0.0006756200000000 ] - [ 0.0007052600000000, 0.0005184500000000, -0.0003797700000000 ] - [ -0.0193535900000000, 0.0127213800000000, -0.0371106700000000 ] - [ -0.0000631400000000, 0.0002036500000000, 0.0000827400000000 ] - [ -0.0000627100000000, -0.0000579800000000, 0.0001554100000000 ] - [ 0.0003654200000000, -0.0001554900000000, -0.0001714100000000 ] - [ 0.0008630300000000, -0.0018948800000000, -0.0012035700000000 ] - [ 0.0001394400000000, 0.0004279100000000, 0.0001429200000000 ] - [ 0.0001261000000000, -0.0003599700000000, 0.0000443800000000 ] - [ 0.0001300000000000, -0.0007895600000000, -0.0008173200000000 ] - [ 0.0237827300000000, -0.0002478200000000, 0.0634830400000000 ] - [ -0.0004185100000000, 0.0007693300000000, -0.0002349400000000 ] - [ -0.0004167000000000, -0.0006773300000000, -0.0004703500000000 ] - [ 0.0004211500000000, -0.0006889700000000, 0.0003172900000000 ] - [ -0.0036702400000000, -0.0082933700000000, -0.0101296800000000 ] - [ -0.0000714800000000, -0.0002668200000000, -0.0002888100000000 ] - [ -0.0000260100000000, 0.0005085500000000, -0.0003380800000000 ] - [ 0.0000225400000000, -0.0000649900000000, 0.0005776500000000 ] - [ 0.0045798100000000, 0.0061383500000000, 0.0006614500000000 ] - [ -0.0000893800000000, 0.0000615800000000, -0.0001150300000000 ] - [ 0.0001813200000000, -0.0003686700000000, -0.0002106800000000 ] - [ -0.0002629100000000, -0.0004853000000000, 0.0001899200000000 ] - [ 0.0001343400000000, 0.0004543300000000, 0.0002038000000000 ] - [ -0.0004765900000000, -0.0003222700000000, -0.0002359900000000 ] - [ -0.0002848300000000, 0.0002352000000000, -0.0001224100000000 ] - [ 0.0004513800000000, 0.0001152400000000, 0.0004179100000000 ] - [ -0.0023132100000000, 0.0009648300000000, -0.0008169700000000 ] - [ -0.0000167100000000, -0.0000385800000000, -0.0002392100000000 ] - [ -0.0000158900000000, 0.0012789100000000, 0.0000951000000000 ] - [ 0.0000400600000000, 0.0001312000000000, 0.0003360400000000 ] - [ 0.0000335500000000, -0.0002548500000000, 0.0000525500000000 ] - [ 0.0001162400000000, -0.0002456800000000, -0.0001449400000000 ] - [ 0.0001774800000000, 0.0002731100000000, -0.0001322100000000 ] - [ -0.0006741300000000, 0.0005459300000000, 0.0002511300000000 ] - [ 0.0000712100000000, -0.0001895200000000, -0.0001039500000000 ] - [ -0.0001215000000000, -0.0002964400000000, -0.0006590300000000 ] - [ -0.0002417400000000, -0.0000299200000000, -0.0005444700000000 ] - [ 0.0000310200000000, 0.0001613200000000, 0.0009227800000000 ] - [ -0.0005432100000000, 0.0006757500000000, -0.0006908000000000 ] - [ 0.0006576000000000, -0.0012403800000000, -0.0008345700000000 ] - [ 0.0003696400000000, -0.0000918500000000, 0.0000604700000000 ] - [ 0.0031436700000000, 0.0000659500000000, -0.0035937800000000 ] - [ -0.0007738100000000, 0.0002633300000000, 0.0003826100000000 ] - [ -0.0002235900000000, -0.0005573000000000, -0.0004190600000000 ] - [ 0.0002867800000000, -0.0004008200000000, -0.0002695200000000 ] - [ 0.0001227900000000, -0.0000599100000000, 0.0011407000000000 ]- atom: 45 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0000504800000000, 0.0002165800000000, 0.0002561900000000 ] - [ -0.0000782700000000, 0.0002566800000000, 0.0000718600000000 ] - [ -0.0000949200000000, -0.0001589900000000, 0.0001421700000000 ] - [ -0.0004118200000000, -0.0016012300000000, -0.0022200900000000 ] - [ 0.0005697200000000, 0.0003955300000000, 0.0011417000000000 ] - [ 0.0003125300000000, 0.0001100300000000, -0.0006920000000000 ] - [ 0.0004176500000000, -0.0001284700000000, -0.0006422400000000 ] - [ -0.0002885400000000, -0.0000167600000000, 0.0006960400000000 ] - [ 0.0096585400000000, -0.0012202900000000, 0.0067589600000000 ] - [ 0.0001178000000000, -0.0005909100000000, -0.0000156800000000 ] - [ -0.0002314500000000, 0.0003043700000000, -0.0002259500000000 ] - [ 0.0005433300000000, 0.0003625300000000, 0.0002090300000000 ] - [ 0.0079487100000000, -0.0042234300000000, 0.0017264600000000 ] - [ 0.0000664800000000, 0.0003578200000000, -0.0003767400000000 ] - [ -0.0003098600000000, -0.0005293600000000, -0.0006092400000000 ] - [ 0.0001519600000000, -0.0004947600000000, 0.0010272500000000 ] - [ -0.0003941900000000, -0.0001274900000000, 0.0001387600000000 ] - [ 0.0005807100000000, -0.0002377900000000, 0.0000481000000000 ] - [ 0.0005911100000000, 0.0002674600000000, -0.0000539100000000 ] - [ -0.0001451000000000, 0.0004838400000000, 0.0002468400000000 ] - [ 0.0001469600000000, -0.0007442700000000, 0.0011979300000000 ] - [ 0.0003828600000000, -0.0006424700000000, -0.0007298100000000 ] - [ 0.0002179000000000, 0.0006649800000000, -0.0006958800000000 ] - [ 0.0005091900000000, 0.0012324500000000, 0.0008660100000000 ] - [ 0.0003218400000000, 0.0000873000000000, 0.0003977700000000 ] - [ -0.0002452900000000, 0.0002312000000000, -0.0003410500000000 ] - [ -0.0001635900000000, -0.0001596200000000, -0.0004189900000000 ] - [ 0.0005095800000000, -0.0002346400000000, 0.0004587800000000 ] - [ -0.0001562800000000, -0.0006447300000000, -0.0000491000000000 ] - [ -0.0004364700000000, -0.0004650000000000, 0.0004563400000000 ] - [ -0.0005292700000000, 0.0003993200000000, 0.0006028300000000 ] - [ 0.0005073000000000, 0.0002225200000000, -0.0005976500000000 ] - [ -0.0004231500000000, 0.0006155700000000, 0.0004205700000000 ] - [ -0.0001489900000000, 0.0001320400000000, -0.0000126500000000 ] - [ 0.0001054800000000, 0.0000865600000000, 0.0003411300000000 ] - [ 0.0001041200000000, -0.0001646100000000, -0.0003814700000000 ] - [ 0.0044717600000000, -0.0011660300000000, 0.0044037900000000 ] - [ 0.0000839500000000, 0.0004818400000000, 0.0000628500000000 ] - [ 0.0000343700000000, -0.0003779700000000, -0.0002016100000000 ] - [ 0.0000799300000000, -0.0005044400000000, -0.0001952400000000 ] - [ 0.0009999500000000, 0.0013819800000000, 0.0044921000000000 ] - [ -0.0004314100000000, 0.0007148600000000, -0.0004450800000000 ] - [ -0.0006386500000000, -0.0003956900000000, -0.0005425200000000 ] - [ 0.0003473900000000, -0.0006179300000000, 0.0004765300000000 ] - [ -0.0752198100000000, 0.0280148300000000, -0.0045704500000000 ] - [ -0.0000991300000000, -0.0002780600000000, -0.0003164100000000 ] - [ 0.0000683000000000, 0.0003800200000000, -0.0003655700000000 ] - [ -0.0001367900000000, 0.0004767400000000, 0.0002627500000000 ] - [ -0.0003943100000000, 0.0031074200000000, -0.0091611800000000 ] - [ 0.0001900400000000, 0.0003870700000000, -0.0002635400000000 ] - [ 0.0003422600000000, -0.0001475200000000, -0.0000982100000000 ] - [ -0.0003714900000000, -0.0014240000000000, 0.0016745800000000 ] - [ 0.0000377100000000, -0.0005815500000000, 0.0012406100000000 ] - [ -0.0003343900000000, -0.0000649100000000, -0.0001078200000000 ] - [ -0.0002413000000000, 0.0006412300000000, -0.0002533800000000 ] - [ -0.0002004700000000, 0.0005047100000000, 0.0004118600000000 ] - [ 0.0386950000000000, -0.0307977500000000, -0.0049789200000000 ] - [ -0.0000211500000000, 0.0000357900000000, -0.0003118200000000 ] - [ -0.0000620700000000, 0.0000725700000000, -0.0001172400000000 ] - [ -0.0000393600000000, -0.0003524400000000, 0.0000790000000000 ] - [ 0.0048314900000000, 0.0004746800000000, 0.0000630300000000 ] - [ 0.0000900200000000, -0.0002645100000000, -0.0001417500000000 ] - [ 0.0003955600000000, 0.0003225400000000, 0.0000107700000000 ] - [ 0.0000035100000000, 0.0002732200000000, 0.0001090700000000 ] - [ -0.0007638500000000, -0.0013388600000000, 0.0010268400000000 ] - [ -0.0001217700000000, -0.0002800600000000, -0.0007001600000000 ] - [ -0.0000073000000000, 0.0003012300000000, -0.0006835500000000 ] - [ -0.0002883600000000, 0.0001537200000000, 0.0003566200000000 ] - [ 0.0001807200000000, 0.0000274600000000, 0.0009215300000000 ] - [ 0.0005288100000000, -0.0005437200000000, -0.0006914900000000 ] - [ 0.0002163300000000, -0.0000703700000000, 0.0002797200000000 ] - [ 0.0072806800000000, 0.0078929400000000, -0.0009476000000000 ] - [ -0.0003263400000000, -0.0001429900000000, 0.0005967800000000 ] - [ 0.0001801900000000, 0.0002424900000000, -0.0003165200000000 ] - [ 0.0002955900000000, -0.0004189000000000, -0.0004438200000000 ] - [ 0.0005873100000000, -0.0001615700000000, 0.0002432100000000 ]- atom: 45 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ 0.0001657300000000, 0.0001379800000000, -0.0004853400000000 ] - [ -0.0001417000000000, 0.0001015400000000, 0.0001561800000000 ] - [ -0.0001256600000000, -0.0001991900000000, 0.0000840400000000 ] - [ 0.0006261300000000, 0.0012179300000000, 0.0019763400000000 ] - [ -0.0011122400000000, -0.0001700000000000, 0.0004755400000000 ] - [ 0.0001978500000000, 0.0001322700000000, -0.0009255100000000 ] - [ 0.0000957900000000, -0.0001123300000000, -0.0009788500000000 ] - [ -0.0002224100000000, -0.0002346100000000, 0.0009202300000000 ] - [ -0.0094130100000000, 0.0001984600000000, -0.0064761500000000 ] - [ -0.0002729200000000, -0.0003588100000000, -0.0000590400000000 ] - [ 0.0000761700000000, 0.0006462200000000, 0.0001564000000000 ] - [ -0.0003846700000000, 0.0005829000000000, -0.0001370300000000 ] - [ -0.0079284900000000, 0.0047905400000000, -0.0009637900000000 ] - [ 0.0000328400000000, 0.0003134800000000, -0.0003866500000000 ] - [ 0.0004110500000000, -0.0001424900000000, -0.0001501400000000 ] - [ -0.0002463300000000, -0.0001901500000000, -0.0002673500000000 ] - [ -0.0007918200000000, -0.0003109100000000, 0.0000057300000000 ] - [ 0.0006120100000000, -0.0001999200000000, -0.0001878800000000 ] - [ 0.0006003100000000, 0.0001693400000000, -0.0000851600000000 ] - [ -0.0010404100000000, -0.0000421300000000, -0.0001160700000000 ] - [ -0.0007067600000000, -0.0005829500000000, 0.0000714400000000 ] - [ 0.0001835600000000, -0.0006870300000000, -0.0005275600000000 ] - [ 0.0003491100000000, 0.0006615000000000, -0.0005619600000000 ] - [ -0.0010698900000000, 0.0001012900000000, 0.0003923700000000 ] - [ -0.0000613800000000, 0.0003207500000000, 0.0003770900000000 ] - [ -0.0000129500000000, 0.0001693200000000, -0.0004304600000000 ] - [ -0.0000950000000000, -0.0002415100000000, -0.0003499700000000 ] - [ -0.0002471100000000, -0.0001625700000000, 0.0003138200000000 ] - [ 0.0009858500000000, -0.0001985400000000, -0.0010625900000000 ] - [ -0.0003843100000000, -0.0003855600000000, 0.0006556100000000 ] - [ -0.0002893400000000, 0.0004515400000000, 0.0005056700000000 ] - [ 0.0003145900000000, 0.0006310700000000, -0.0005118200000000 ] - [ 0.0005174700000000, -0.0005271800000000, -0.0006103700000000 ] - [ 0.0000598400000000, -0.0000517100000000, 0.0001937400000000 ] - [ -0.0002013500000000, -0.0001724300000000, -0.0001639100000000 ] - [ -0.0000132200000000, 0.0000864000000000, 0.0002076600000000 ] - [ -0.0047142300000000, 0.0020151200000000, -0.0044042100000000 ] - [ 0.0001234900000000, 0.0003499300000000, -0.0000424200000000 ] - [ 0.0001719100000000, -0.0004541600000000, 0.0002230700000000 ] - [ -0.0002872800000000, -0.0003261400000000, 0.0001744300000000 ] - [ -0.0002606700000000, -0.0000455000000000, -0.0036133300000000 ] - [ -0.0002651500000000, 0.0006176700000000, -0.0004086100000000 ] - [ -0.0000511700000000, -0.0009371400000000, -0.0003098900000000 ] - [ 0.0003439900000000, -0.0007175100000000, 0.0003815600000000 ] - [ 0.0740353300000000, -0.0267730700000000, 0.0049394600000000 ] - [ -0.0000403300000000, -0.0003773300000000, -0.0003333300000000 ] - [ -0.0002072300000000, 0.0002744900000000, -0.0002854500000000 ] - [ 0.0002755200000000, 0.0001805500000000, 0.0003911500000000 ] - [ 0.0000394200000000, -0.0023426500000000, 0.0095794600000000 ] - [ 0.0001294100000000, 0.0003640400000000, -0.0001557600000000 ] - [ -0.0000259700000000, -0.0006090600000000, -0.0003239900000000 ] - [ 0.0000369300000000, 0.0006965800000000, -0.0012700700000000 ] - [ 0.0005647900000000, 0.0003365300000000, -0.0009704700000000 ] - [ -0.0002789100000000, -0.0001833600000000, -0.0001488200000000 ] - [ -0.0003716600000000, -0.0003981600000000, -0.0000035200000000 ] - [ 0.0007809300000000, -0.0002633000000000, -0.0001691000000000 ] - [ -0.0373890300000000, 0.0293708100000000, 0.0055786100000000 ] - [ 0.0000018600000000, 0.0000336700000000, -0.0002559700000000 ] - [ 0.0000423600000000, -0.0001436200000000, -0.0004527400000000 ] - [ 0.0000543900000000, 0.0002836300000000, 0.0004903500000000 ] - [ -0.0049711800000000, -0.0009817400000000, 0.0002010500000000 ] - [ 0.0001451000000000, -0.0002598000000000, -0.0001224400000000 ] - [ -0.0001621600000000, 0.0002042700000000, -0.0002753100000000 ] - [ -0.0002354100000000, 0.0002500900000000, 0.0001554600000000 ] - [ 0.0009965700000000, 0.0007785900000000, 0.0003042400000000 ] - [ -0.0000797000000000, -0.0002758100000000, -0.0006234200000000 ] - [ -0.0001946300000000, 0.0002531200000000, -0.0006401300000000 ] - [ 0.0004861500000000, 0.0004070400000000, 0.0009621500000000 ] - [ -0.0008078200000000, 0.0001143600000000, -0.0009603000000000 ] - [ 0.0001102100000000, 0.0006877300000000, 0.0007192100000000 ] - [ 0.0004171700000000, -0.0000688000000000, -0.0002708200000000 ] - [ -0.0081287100000000, -0.0082785000000000, 0.0009872800000000 ] - [ -0.0003716200000000, 0.0005756100000000, 0.0001904500000000 ] - [ 0.0005147400000000, 0.0001872600000000, -0.0004659600000000 ] - [ 0.0003999600000000, -0.0000113000000000, -0.0003404100000000 ] - [ -0.0012947400000000, -0.0002766600000000, 0.0005141900000000 ]- atom: 45 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0002116200000000, 0.0003191800000000, 0.0000474500000000 ] - [ -0.0001145700000000, 0.0001593300000000, 0.0000249300000000 ] - [ -0.0001180100000000, -0.0001496000000000, 0.0001393400000000 ] - [ 0.0002013500000000, -0.0004118700000000, 0.0002838400000000 ] - [ -0.0014394200000000, 0.0011333000000000, 0.0010926600000000 ] - [ 0.0001856800000000, 0.0000621300000000, -0.0007970300000000 ] - [ 0.0001290100000000, 0.0001343200000000, -0.0006664000000000 ] - [ -0.0002379000000000, 0.0000683500000000, 0.0008884800000000 ] - [ -0.0005874100000000, 0.0096284800000000, 0.0085617000000000 ] - [ 0.0001497400000000, -0.0006022300000000, -0.0000687000000000 ] - [ -0.0001317800000000, 0.0005619300000000, 0.0001318600000000 ] - [ 0.0007973900000000, 0.0000626800000000, 0.0000570200000000 ] - [ -0.0019732900000000, -0.0024486300000000, 0.0012086500000000 ] - [ 0.0000767400000000, 0.0003343500000000, -0.0004500300000000 ] - [ -0.0000174500000000, -0.0003804100000000, -0.0003953900000000 ] - [ -0.0005288700000000, 0.0001566200000000, 0.0004212200000000 ] - [ -0.0006111400000000, -0.0001092700000000, -0.0000009900000000 ] - [ 0.0005938000000000, -0.0001683400000000, -0.0000638000000000 ] - [ 0.0006469700000000, 0.0001838500000000, -0.0000112500000000 ] - [ -0.0003186100000000, 0.0003001900000000, -0.0000407500000000 ] - [ 0.0003369900000000, -0.0006957500000000, 0.0018536700000000 ] - [ 0.0001794100000000, -0.0006175700000000, -0.0007079100000000 ] - [ 0.0002922300000000, 0.0006817500000000, -0.0005973400000000 ] - [ -0.0005695200000000, 0.0004344400000000, 0.0004588000000000 ] - [ 0.0000286900000000, 0.0000708800000000, 0.0003145000000000 ] - [ -0.0001163300000000, 0.0002203900000000, -0.0003413200000000 ] - [ -0.0001007700000000, -0.0001291200000000, -0.0004643300000000 ] - [ 0.0007541600000000, -0.0003199900000000, 0.0002889000000000 ] - [ 0.0003569800000000, -0.0005714100000000, -0.0003644300000000 ] - [ -0.0004006300000000, -0.0004162100000000, 0.0005645800000000 ] - [ -0.0002780300000000, 0.0004994000000000, 0.0007328000000000 ] - [ 0.0006950000000000, 0.0002673400000000, -0.0007130100000000 ] - [ -0.0001452300000000, 0.0018886100000000, 0.0011878700000000 ] - [ -0.0001278800000000, 0.0000746500000000, -0.0000032200000000 ] - [ -0.0000377000000000, -0.0000960500000000, 0.0002396000000000 ] - [ -0.0005567400000000, 0.0000179200000000, 0.0004727200000000 ] - [ -0.0036003500000000, 0.0033249600000000, -0.0060069300000000 ] - [ 0.0000890100000000, 0.0005108900000000, 0.0000246300000000 ] - [ 0.0003189200000000, -0.0004209200000000, -0.0000624400000000 ] - [ -0.0001373800000000, -0.0004041700000000, -0.0001370400000000 ] - [ 0.0057883800000000, 0.0025839100000000, 0.0099741900000000 ] - [ -0.0004094900000000, 0.0007487400000000, -0.0003790400000000 ] - [ -0.0001841700000000, -0.0011094800000000, -0.0005733800000000 ] - [ 0.0003176200000000, -0.0007012700000000, 0.0000163300000000 ] - [ 0.0269118100000000, -0.0667434400000000, -0.0067113100000000 ] - [ -0.0001197700000000, -0.0002684300000000, -0.0002943100000000 ] - [ -0.0000172100000000, 0.0002878300000000, -0.0003060300000000 ] - [ -0.0000778100000000, 0.0006503500000000, 0.0003597000000000 ] - [ 0.0029627600000000, -0.0001550300000000, -0.0060412300000000 ] - [ 0.0001532600000000, 0.0003661600000000, -0.0001841600000000 ] - [ 0.0002353900000000, -0.0004814300000000, -0.0002331200000000 ] - [ -0.0002673300000000, -0.0000032900000000, -0.0011452900000000 ] - [ 0.0000236300000000, 0.0007526500000000, -0.0009740000000000 ] - [ -0.0003193000000000, -0.0000271600000000, -0.0000648800000000 ] - [ -0.0003720600000000, 0.0002523900000000, -0.0001506700000000 ] - [ 0.0005384200000000, -0.0005566300000000, 0.0000858600000000 ] - [ -0.0376702800000000, 0.0443052500000000, 0.0023215800000000 ] - [ -0.0000435900000000, 0.0000316200000000, -0.0002654100000000 ] - [ -0.0000210300000000, -0.0000338800000000, -0.0002859500000000 ] - [ -0.0001108000000000, -0.0001741600000000, 0.0002862200000000 ] - [ 0.0014988500000000, -0.0008089300000000, -0.0006169200000000 ] - [ 0.0001364900000000, -0.0002742100000000, -0.0000955900000000 ] - [ 0.0001383300000000, 0.0003049400000000, -0.0000898200000000 ] - [ 0.0000430900000000, 0.0001418900000000, 0.0000732200000000 ] - [ 0.0007009300000000, -0.0007269500000000, 0.0006011600000000 ] - [ -0.0001552800000000, -0.0003104300000000, -0.0007353800000000 ] - [ -0.0000746900000000, 0.0002772700000000, -0.0006511600000000 ] - [ -0.0000785400000000, 0.0000929800000000, 0.0004809000000000 ] - [ 0.0002214100000000, 0.0002027700000000, 0.0002156900000000 ] - [ 0.0001664800000000, 0.0003518300000000, -0.0003756100000000 ] - [ 0.0003381700000000, -0.0001570400000000, 0.0001539400000000 ] - [ 0.0074442900000000, 0.0083683100000000, -0.0007001100000000 ] - [ -0.0006946100000000, 0.0000041000000000, 0.0002925200000000 ] - [ 0.0001335000000000, 0.0000951500000000, -0.0004311300000000 ] - [ 0.0003749000000000, -0.0003481600000000, -0.0003369600000000 ] - [ -0.0009830900000000, -0.0000926400000000, -0.0003227700000000 ]- atom: 45 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0004337700000000, 0.0000299800000000, -0.0002795800000000 ] - [ -0.0001055700000000, 0.0001970900000000, 0.0002030500000000 ] - [ -0.0001007700000000, -0.0002088100000000, 0.0000878200000000 ] - [ 0.0000197900000000, 0.0000531600000000, -0.0005076400000000 ] - [ 0.0009117700000000, -0.0009037400000000, 0.0005289700000000 ] - [ 0.0003248900000000, 0.0001804300000000, -0.0008205300000000 ] - [ 0.0003874300000000, -0.0003680600000000, -0.0009477300000000 ] - [ -0.0002771600000000, -0.0003037200000000, 0.0007296800000000 ] - [ 0.0007881000000000, -0.0105122000000000, -0.0082176800000000 ] - [ -0.0003035400000000, -0.0003483400000000, -0.0000041400000000 ] - [ -0.0000247500000000, 0.0003883200000000, -0.0002083100000000 ] - [ -0.0006464900000000, 0.0008910400000000, 0.0000117000000000 ] - [ 0.0018667500000000, 0.0031516900000000, -0.0004440300000000 ] - [ 0.0000226500000000, 0.0003387900000000, -0.0003133700000000 ] - [ 0.0001164800000000, -0.0002923000000000, -0.0003677400000000 ] - [ 0.0004298100000000, -0.0008296800000000, 0.0003400700000000 ] - [ -0.0005794900000000, -0.0003272200000000, 0.0001445900000000 ] - [ 0.0005997000000000, -0.0002690800000000, -0.0000749800000000 ] - [ 0.0005452500000000, 0.0002525500000000, -0.0001267500000000 ] - [ -0.0008715100000000, 0.0001367900000000, 0.0001793500000000 ] - [ -0.0009143900000000, -0.0006285200000000, -0.0006070800000000 ] - [ 0.0003871400000000, -0.0007138300000000, -0.0005500400000000 ] - [ 0.0002735500000000, 0.0006447500000000, -0.0006625600000000 ] - [ -0.0000001700000000, 0.0008917100000000, 0.0007981600000000 ] - [ 0.0002339300000000, 0.0003305300000000, 0.0004617700000000 ] - [ -0.0001422900000000, 0.0001797500000000, -0.0004301600000000 ] - [ -0.0001591500000000, -0.0002727700000000, -0.0003061200000000 ] - [ -0.0005008300000000, -0.0000792600000000, 0.0004833500000000 ] - [ 0.0004682500000000, -0.0002818000000000, -0.0007456700000000 ] - [ -0.0004197500000000, -0.0004344800000000, 0.0005472300000000 ] - [ -0.0005446500000000, 0.0003515900000000, 0.0003756000000000 ] - [ 0.0001273400000000, 0.0005813800000000, -0.0004034000000000 ] - [ 0.0002209800000000, -0.0018140900000000, -0.0014207500000000 ] - [ 0.0000374200000000, 0.0000059500000000, 0.0001830200000000 ] - [ -0.0000545700000000, 0.0000129000000000, -0.0000582000000000 ] - [ 0.0006459300000000, -0.0001028000000000, -0.0006438400000000 ] - [ 0.0034009900000000, -0.0024798100000000, 0.0059645100000000 ] - [ 0.0001188300000000, 0.0003211500000000, -0.0000033600000000 ] - [ -0.0001055800000000, -0.0004037400000000, 0.0000817100000000 ] - [ -0.0000684100000000, -0.0004305300000000, 0.0001122700000000 ] - [ -0.0051598000000000, -0.0011968800000000, -0.0091146600000000 ] - [ -0.0002844300000000, 0.0005857300000000, -0.0004744800000000 ] - [ -0.0005090900000000, -0.0002139700000000, -0.0002803900000000 ] - [ 0.0003752400000000, -0.0006360700000000, 0.0008311700000000 ] - [ -0.0279098900000000, 0.0669279600000000, 0.0070147600000000 ] - [ -0.0000202300000000, -0.0003864200000000, -0.0003553600000000 ] - [ -0.0001225000000000, 0.0003652800000000, -0.0003442600000000 ] - [ 0.0002185700000000, 0.0000028100000000, 0.0002894500000000 ] - [ -0.0032925800000000, 0.0008584000000000, 0.0065032700000000 ] - [ 0.0001662800000000, 0.0003879900000000, -0.0002375500000000 ] - [ 0.0000868500000000, -0.0002686900000000, -0.0001868900000000 ] - [ -0.0000426800000000, -0.0007486000000000, 0.0015794000000000 ] - [ 0.0005867300000000, -0.0010065800000000, 0.0012322700000000 ] - [ -0.0002941600000000, -0.0002221900000000, -0.0001915700000000 ] - [ -0.0002384600000000, 0.0000000600000000, -0.0001090600000000 ] - [ 0.0000538400000000, 0.0007857000000000, 0.0001426600000000 ] - [ 0.0390747700000000, -0.0450272300000000, -0.0016570300000000 ] - [ 0.0000245600000000, 0.0000375300000000, -0.0003033600000000 ] - [ 0.0000006000000000, -0.0000370300000000, -0.0002812200000000 ] - [ 0.0001286300000000, 0.0001059500000000, 0.0002855800000000 ] - [ -0.0017284300000000, 0.0002883400000000, 0.0008817500000000 ] - [ 0.0000978500000000, -0.0002505500000000, -0.0001686100000000 ] - [ 0.0000952500000000, 0.0002194100000000, -0.0001747500000000 ] - [ -0.0002790000000000, 0.0003827300000000, 0.0001914100000000 ] - [ -0.0004768900000000, 0.0001825500000000, 0.0007171600000000 ] - [ -0.0000472600000000, -0.0002456700000000, -0.0005884600000000 ] - [ -0.0001277400000000, 0.0002785400000000, -0.0006732400000000 ] - [ 0.0002779100000000, 0.0004674300000000, 0.0008376800000000 ] - [ -0.0008592100000000, -0.0000669100000000, -0.0002319400000000 ] - [ 0.0004838000000000, -0.0002172500000000, 0.0004005300000000 ] - [ 0.0002953000000000, 0.0000183800000000, -0.0001374600000000 ] - [ -0.0082799700000000, -0.0086449600000000, 0.0007259800000000 ] - [ 0.0000013100000000, 0.0004301300000000, 0.0004917300000000 ] - [ 0.0005643800000000, 0.0003402000000000, -0.0003537600000000 ] - [ 0.0003194100000000, -0.0000885900000000, -0.0004455500000000 ] - [ 0.0002793200000000, -0.0003423300000000, 0.0010956000000000 ]- atom: 45 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ -0.0001469900000000, 0.0008565000000000, 0.0005274100000000 ] - [ -0.0000672200000000, 0.0001448600000000, 0.0001749300000000 ] - [ -0.0001043200000000, -0.0001767500000000, 0.0000842600000000 ] - [ 0.0001218000000000, 0.0006407700000000, 0.0008838900000000 ] - [ -0.0000158800000000, 0.0028311500000000, 0.0003706700000000 ] - [ 0.0003258100000000, 0.0001262400000000, -0.0008823800000000 ] - [ 0.0001130200000000, -0.0000584700000000, -0.0007518700000000 ] - [ -0.0001781000000000, -0.0004207000000000, 0.0007851900000000 ] - [ 0.0002031400000000, 0.0095573200000000, 0.0808533500000000 ] - [ -0.0002338900000000, -0.0003574100000000, -0.0000711700000000 ] - [ 0.0000381400000000, 0.0006291900000000, -0.0000067000000000 ] - [ 0.0001227900000000, 0.0002786100000000, -0.0000978800000000 ] - [ -0.0026251100000000, 0.0055999700000000, -0.0009865300000000 ] - [ 0.0000148600000000, 0.0003582500000000, -0.0003191400000000 ] - [ 0.0001127100000000, -0.0003369400000000, -0.0003188800000000 ] - [ 0.0004014000000000, -0.0012190600000000, 0.0005025900000000 ] - [ -0.0001664600000000, -0.0001505500000000, 0.0002546700000000 ] - [ 0.0006373800000000, -0.0002239000000000, -0.0000581800000000 ] - [ 0.0006046200000000, 0.0001694000000000, -0.0000756800000000 ] - [ -0.0008297200000000, 0.0003029700000000, -0.0000227400000000 ] - [ 0.0002498800000000, -0.0008419100000000, 0.0016426500000000 ] - [ 0.0001922000000000, -0.0006327500000000, -0.0006484300000000 ] - [ 0.0003175400000000, 0.0006759200000000, -0.0005828500000000 ] - [ -0.0004775100000000, 0.0002920900000000, 0.0004955700000000 ] - [ -0.0001614800000000, -0.0007548200000000, -0.0002586700000000 ] - [ -0.0001816200000000, 0.0002018000000000, -0.0003797100000000 ] - [ -0.0001044600000000, -0.0001950700000000, -0.0003921500000000 ] - [ -0.0001371100000000, -0.0001886200000000, 0.0003887300000000 ] - [ 0.0002108100000000, -0.0006907200000000, -0.0002883000000000 ] - [ -0.0004016000000000, -0.0004149800000000, 0.0005612100000000 ] - [ -0.0003147800000000, 0.0004191900000000, 0.0004943800000000 ] - [ 0.0004511600000000, 0.0004864100000000, -0.0004373600000000 ] - [ 0.0000457500000000, 0.0023718000000000, 0.0006245700000000 ] - [ -0.0000109300000000, 0.0000648900000000, 0.0002425000000000 ] - [ -0.0001675500000000, -0.0003435700000000, 0.0000577400000000 ] - [ 0.0000366500000000, 0.0001279100000000, -0.0002419700000000 ] - [ 0.0014913300000000, -0.0019497500000000, -0.0010096900000000 ] - [ 0.0000910600000000, 0.0003646600000000, 0.0000443300000000 ] - [ 0.0001337700000000, -0.0004298900000000, 0.0000682000000000 ] - [ -0.0002254600000000, -0.0003275000000000, 0.0002401000000000 ] - [ 0.0065587500000000, 0.0041418000000000, 0.0114762900000000 ] - [ -0.0002439700000000, 0.0005906500000000, -0.0004379500000000 ] - [ -0.0000122500000000, -0.0006853000000000, -0.0003202500000000 ] - [ 0.0006662300000000, -0.0006283400000000, 0.0002412900000000 ] - [ 0.0138897200000000, -0.0134370700000000, -0.1256230600000000 ] - [ -0.0000547000000000, -0.0003687900000000, -0.0003099200000000 ] - [ -0.0001413800000000, 0.0003336200000000, -0.0003338200000000 ] - [ 0.0000559200000000, 0.0002606400000000, 0.0005966900000000 ] - [ -0.0057682800000000, -0.0044227500000000, 0.0156656000000000 ] - [ 0.0002035400000000, 0.0002905200000000, -0.0002222500000000 ] - [ 0.0001505900000000, -0.0004694100000000, -0.0002048300000000 ] - [ 0.0000620100000000, -0.0029779400000000, 0.0063994800000000 ] - [ 0.0013411400000000, -0.0008794100000000, 0.0000675300000000 ] - [ -0.0002565800000000, -0.0000730900000000, -0.0001283500000000 ] - [ -0.0003489600000000, -0.0001161300000000, -0.0000765400000000 ] - [ 0.0009609800000000, 0.0009496400000000, 0.0018647700000000 ] - [ -0.0098430400000000, 0.0044061900000000, 0.0130966800000000 ] - [ 0.0000052800000000, 0.0000658500000000, -0.0003136700000000 ] - [ -0.0000217000000000, -0.0000903700000000, -0.0003487100000000 ] - [ -0.0000235600000000, 0.0001816600000000, 0.0001973400000000 ] - [ -0.0022616900000000, -0.0012619200000000, -0.0012584400000000 ] - [ 0.0001532600000000, -0.0002768000000000, -0.0000963900000000 ] - [ -0.0000210200000000, 0.0002449800000000, -0.0002162000000000 ] - [ -0.0003525900000000, 0.0001029000000000, -0.0000429000000000 ] - [ 0.0006979000000000, -0.0003231000000000, 0.0007993600000000 ] - [ -0.0001135900000000, -0.0003363800000000, -0.0007326000000000 ] - [ -0.0001331000000000, 0.0003087600000000, -0.0006536300000000 ] - [ -0.0004688800000000, 0.0004009100000000, 0.0001569900000000 ] - [ -0.0015932600000000, 0.0002500200000000, 0.0004064400000000 ] - [ -0.0000894900000000, -0.0001927000000000, -0.0000972000000000 ] - [ 0.0004590700000000, 0.0000095600000000, -0.0001873400000000 ] - [ -0.0022673500000000, -0.0026613100000000, 0.0002026300000000 ] - [ 0.0001103000000000, 0.0002912400000000, 0.0002756300000000 ] - [ 0.0002309800000000, 0.0001049500000000, -0.0003243900000000 ] - [ 0.0003681200000000, -0.0000177100000000, -0.0004332400000000 ] - [ -0.0012640200000000, -0.0005018900000000, -0.0005517100000000 ]- atom: 45 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ 0.0003607100000000, -0.0005115400000000, -0.0007576600000000 ] - [ -0.0001533900000000, 0.0002131500000000, 0.0000525700000000 ] - [ -0.0001160300000000, -0.0001815700000000, 0.0001426700000000 ] - [ 0.0001029200000000, -0.0010028300000000, -0.0011141700000000 ] - [ -0.0004857200000000, -0.0026259000000000, 0.0012402200000000 ] - [ 0.0001840500000000, 0.0001162000000000, -0.0007344200000000 ] - [ 0.0003967100000000, -0.0001844700000000, -0.0008666900000000 ] - [ -0.0003324600000000, 0.0001730800000000, 0.0008335200000000 ] - [ -0.0007474100000000, -0.0106130600000000, -0.0851436400000000 ] - [ 0.0000815500000000, -0.0005940000000000, -0.0000010200000000 ] - [ -0.0001910900000000, 0.0003219400000000, -0.0000647300000000 ] - [ 0.0000290300000000, 0.0006678200000000, 0.0001737400000000 ] - [ 0.0025392200000000, -0.0049523400000000, 0.0017777500000000 ] - [ 0.0000839400000000, 0.0003136300000000, -0.0004436100000000 ] - [ -0.0000127300000000, -0.0003332200000000, -0.0004405700000000 ] - [ -0.0004993800000000, 0.0005287300000000, 0.0002641800000000 ] - [ -0.0010133900000000, -0.0002868700000000, -0.0001067800000000 ] - [ 0.0005540200000000, -0.0002137300000000, -0.0000812600000000 ] - [ 0.0005876800000000, 0.0002679100000000, -0.0000620700000000 ] - [ -0.0003648500000000, 0.0001356300000000, 0.0001580500000000 ] - [ -0.0008152600000000, -0.0004831600000000, -0.0003867500000000 ] - [ 0.0003740300000000, -0.0006958800000000, -0.0006080200000000 ] - [ 0.0002489400000000, 0.0006514000000000, -0.0006760500000000 ] - [ -0.0000891000000000, 0.0010353400000000, 0.0007643800000000 ] - [ 0.0004319100000000, 0.0011718600000000, 0.0010421300000000 ] - [ -0.0000766400000000, 0.0001977500000000, -0.0003916200000000 ] - [ -0.0001542000000000, -0.0002049000000000, -0.0003780300000000 ] - [ 0.0003972400000000, -0.0002098400000000, 0.0003824500000000 ] - [ 0.0006153700000000, -0.0001586500000000, -0.0008194500000000 ] - [ -0.0004188800000000, -0.0004357600000000, 0.0005511600000000 ] - [ -0.0005054300000000, 0.0004326500000000, 0.0006150000000000 ] - [ 0.0003671700000000, 0.0003673000000000, -0.0006759600000000 ] - [ -0.0000075500000000, -0.0023182300000000, -0.0008526800000000 ] - [ -0.0000803800000000, 0.0000158500000000, -0.0000642400000000 ] - [ 0.0000759900000000, 0.0002624200000000, 0.0001204600000000 ] - [ 0.0000586300000000, -0.0002078500000000, 0.0000574100000000 ] - [ -0.0016739000000000, 0.0028037400000000, 0.0009838400000000 ] - [ 0.0001172400000000, 0.0004684500000000, -0.0000237100000000 ] - [ 0.0000737100000000, -0.0004044200000000, -0.0000474500000000 ] - [ 0.0000162000000000, -0.0005029900000000, -0.0002597400000000 ] - [ -0.0059018700000000, -0.0028568100000000, -0.0107028400000000 ] - [ -0.0004525000000000, 0.0007429900000000, -0.0004148000000000 ] - [ -0.0006800000000000, -0.0006500000000000, -0.0005334300000000 ] - [ 0.0000347200000000, -0.0007067200000000, 0.0006120100000000 ] - [ -0.0130806600000000, 0.0129334800000000, 0.1308424900000000 ] - [ -0.0000850600000000, -0.0002855900000000, -0.0003395600000000 ] - [ 0.0000018900000000, 0.0003213300000000, -0.0003161800000000 ] - [ 0.0000840100000000, 0.0003991400000000, 0.0000592100000000 ] - [ 0.0055368200000000, 0.0052395900000000, -0.0155087800000000 ] - [ 0.0001158800000000, 0.0004632700000000, -0.0001976500000000 ] - [ 0.0001680800000000, -0.0002841900000000, -0.0002164200000000 ] - [ -0.0003584000000000, 0.0021644500000000, -0.0058425800000000 ] - [ -0.0007517800000000, 0.0006402800000000, 0.0001848800000000 ] - [ -0.0003569800000000, -0.0001755000000000, -0.0001286000000000 ] - [ -0.0002638500000000, 0.0003635300000000, -0.0001804200000000 ] - [ -0.0003213200000000, -0.0006862500000000, -0.0015515200000000 ] - [ 0.0097519000000000, -0.0042945500000000, -0.0125715900000000 ] - [ -0.0000245200000000, 0.0000030000000000, -0.0002555400000000 ] - [ 0.0000052800000000, 0.0000210700000000, -0.0002240500000000 ] - [ 0.0000442900000000, -0.0002527500000000, 0.0003738300000000 ] - [ 0.0020398500000000, 0.0007512900000000, 0.0015297700000000 ] - [ 0.0000819600000000, -0.0002473500000000, -0.0001679600000000 ] - [ 0.0002548700000000, 0.0002786100000000, -0.0000487100000000 ] - [ 0.0001214300000000, 0.0004233600000000, 0.0003080100000000 ] - [ -0.0004867400000000, -0.0002303600000000, 0.0005286500000000 ] - [ -0.0000880700000000, -0.0002189100000000, -0.0005912800000000 ] - [ -0.0000673600000000, 0.0002459400000000, -0.0006715700000000 ] - [ 0.0006575200000000, 0.0001590200000000, 0.0011538900000000 ] - [ 0.0009652100000000, -0.0001148900000000, -0.0004174000000000 ] - [ 0.0007306700000000, 0.0003273200000000, 0.0001232400000000 ] - [ 0.0001765500000000, -0.0001503900000000, 0.0001998500000000 ] - [ 0.0016356100000000, 0.0025238800000000, -0.0002297300000000 ] - [ -0.0008059000000000, 0.0001433400000000, 0.0005043800000000 ] - [ 0.0004666700000000, 0.0003313500000000, -0.0004605200000000 ] - [ 0.0003269700000000, -0.0004137300000000, -0.0003490700000000 ] - [ 0.0005663700000000, 0.0000681300000000, 0.0013407500000000 ]- atom: 49 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0001227800000000, 0.0002179900000000, -0.0000344100000000 ] - [ -0.0000881700000000, 0.0002107800000000, 0.0001828600000000 ] - [ -0.0001185300000000, -0.0001464000000000, 0.0000817800000000 ] - [ -0.0002570300000000, -0.0006127700000000, 0.0006624200000000 ] - [ 0.0002869500000000, 0.0013264500000000, 0.0035239900000000 ] - [ -0.0000296100000000, 0.0004090400000000, -0.0006319700000000 ] - [ 0.0003944600000000, -0.0000893900000000, -0.0008792600000000 ] - [ -0.0003599900000000, -0.0004064300000000, 0.0005804300000000 ] - [ 0.0345747100000000, 0.0241141100000000, -0.0234691200000000 ] - [ -0.0000418900000000, -0.0005317900000000, 0.0000746900000000 ] - [ -0.0001441300000000, 0.0004022400000000, 0.0000183500000000 ] - [ -0.0003101800000000, 0.0003053200000000, -0.0000232800000000 ] - [ 0.0047649500000000, -0.0033797600000000, 0.0035155700000000 ] - [ -0.0000232300000000, 0.0004219300000000, -0.0003758100000000 ] - [ -0.0003810300000000, -0.0003438100000000, -0.0000886200000000 ] - [ -0.0002578900000000, -0.0002590900000000, 0.0004158200000000 ] - [ -0.0004021800000000, -0.0002512200000000, 0.0001482900000000 ] - [ 0.0006393600000000, -0.0001968000000000, -0.0000541100000000 ] - [ 0.0005775300000000, 0.0002251100000000, -0.0000636300000000 ] - [ 0.0001023200000000, -0.0015446400000000, -0.0007325500000000 ] - [ -0.0001632900000000, -0.0006168200000000, 0.0009644200000000 ] - [ 0.0001518200000000, -0.0007018100000000, -0.0007035600000000 ] - [ 0.0002249600000000, 0.0006927800000000, -0.0006699000000000 ] - [ 0.0001057900000000, 0.0004816400000000, 0.0004860800000000 ] - [ 0.0001987600000000, -0.0000424900000000, 0.0001709000000000 ] - [ -0.0001922700000000, 0.0002300200000000, -0.0004554000000000 ] - [ -0.0001457600000000, -0.0002060600000000, -0.0003767300000000 ] - [ 0.0008673000000000, -0.0000810800000000, 0.0006293000000000 ] - [ -0.0009990900000000, -0.0013626200000000, -0.0009024000000000 ] - [ -0.0004376000000000, -0.0005068200000000, 0.0005842400000000 ] - [ -0.0003881400000000, 0.0004125400000000, 0.0005328900000000 ] - [ 0.0008397500000000, 0.0006824500000000, 0.0001609300000000 ] - [ -0.0008702300000000, -0.0004829900000000, -0.0009022200000000 ] - [ 0.0008771900000000, 0.0008897200000000, -0.0001924600000000 ] - [ -0.0000362100000000, -0.0000736000000000, 0.0001833900000000 ] - [ 0.0000171600000000, -0.0001546100000000, -0.0001996600000000 ] - [ 0.0089187600000000, -0.0051380300000000, -0.0044201600000000 ] - [ 0.0001145500000000, 0.0006066600000000, -0.0000928700000000 ] - [ 0.0000284000000000, -0.0004455800000000, -0.0000339500000000 ] - [ 0.0000629300000000, -0.0003223700000000, -0.0000345600000000 ] - [ 0.0069545400000000, 0.0086853900000000, -0.0028291700000000 ] - [ -0.0005406700000000, 0.0005600000000000, -0.0002181000000000 ] - [ -0.0004084100000000, -0.0006110300000000, -0.0004630000000000 ] - [ 0.0004304300000000, -0.0005758000000000, 0.0005528100000000 ] - [ -0.0001262700000000, 0.0027879200000000, -0.0055061300000000 ] - [ -0.0000400700000000, -0.0003199800000000, -0.0002727200000000 ] - [ 0.0001142600000000, 0.0004014800000000, -0.0002891600000000 ] - [ -0.0001154000000000, 0.0004517500000000, 0.0005386100000000 ] - [ -0.0920310400000000, 0.0141004600000000, 0.0292210700000000 ] - [ 0.0002487900000000, 0.0003714700000000, -0.0002899400000000 ] - [ 0.0002450000000000, -0.0003811600000000, -0.0002411600000000 ] - [ 0.0000148200000000, -0.0001475900000000, -0.0003068700000000 ] - [ 0.0361505700000000, -0.0399130700000000, -0.0004743900000000 ] - [ -0.0002976900000000, -0.0002495500000000, -0.0000841900000000 ] - [ -0.0002670800000000, 0.0002254300000000, -0.0001684800000000 ] - [ 0.0003445000000000, 0.0001274100000000, 0.0000232900000000 ] - [ 0.0016163000000000, -0.0004080400000000, -0.0005584600000000 ] - [ -0.0001047800000000, -0.0001770000000000, -0.0002261300000000 ] - [ 0.0003066700000000, 0.0001993100000000, -0.0007315900000000 ] - [ 0.0006023000000000, -0.0006104200000000, 0.0002173800000000 ] - [ -0.0003136900000000, -0.0010935300000000, 0.0021486400000000 ] - [ 0.0001440100000000, -0.0002725300000000, -0.0000845800000000 ] - [ 0.0002352800000000, 0.0002035000000000, -0.0001154200000000 ] - [ -0.0001818500000000, 0.0002037500000000, 0.0001409000000000 ] - [ -0.0030255700000000, 0.0032676200000000, -0.0009155400000000 ] - [ -0.0001069500000000, -0.0003223300000000, -0.0006938000000000 ] - [ 0.0001255500000000, 0.0005206700000000, -0.0007568900000000 ] - [ 0.0002060500000000, 0.0003366900000000, 0.0007958300000000 ] - [ 0.0018058100000000, -0.0004415800000000, 0.0037669900000000 ] - [ 0.0004203600000000, -0.0012568500000000, 0.0002085300000000 ] - [ 0.0003525800000000, -0.0000408100000000, -0.0000071500000000 ] - [ -0.0010572700000000, 0.0002378200000000, 0.0003582300000000 ] - [ -0.0004383500000000, 0.0005316900000000, 0.0005948400000000 ] - [ 0.0001779200000000, 0.0003523700000000, -0.0003515800000000 ] - [ 0.0002257100000000, -0.0003803300000000, -0.0004986100000000 ] - [ 0.0001096700000000, -0.0000949200000000, -0.0000637500000000 ]- atom: 49 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ 0.0000915600000000, 0.0001225600000000, -0.0002028300000000 ] - [ -0.0001355800000000, 0.0001470900000000, 0.0000351100000000 ] - [ -0.0001034300000000, -0.0002111300000000, 0.0001452700000000 ] - [ 0.0004428400000000, 0.0002109800000000, -0.0008675700000000 ] - [ -0.0008382200000000, -0.0011576400000000, -0.0020179900000000 ] - [ 0.0005393200000000, -0.0001606700000000, -0.0009806500000000 ] - [ 0.0001182800000000, -0.0001518500000000, -0.0007378500000000 ] - [ -0.0001503700000000, 0.0001526000000000, 0.0010345100000000 ] - [ -0.0360141500000000, -0.0263069700000000, 0.0250539400000000 ] - [ -0.0001084400000000, -0.0004219600000000, -0.0001514500000000 ] - [ -0.0000099000000000, 0.0005490500000000, -0.0000894100000000 ] - [ 0.0004464100000000, 0.0006539700000000, 0.0000953300000000 ] - [ -0.0047949300000000, 0.0039565000000000, -0.0028244600000000 ] - [ 0.0001228200000000, 0.0002484200000000, -0.0003899100000000 ] - [ 0.0004847900000000, -0.0003223300000000, -0.0006738600000000 ] - [ 0.0001425200000000, -0.0004017600000000, 0.0003452400000000 ] - [ -0.0007875800000000, -0.0001814800000000, -0.0000276200000000 ] - [ 0.0005550300000000, -0.0002394700000000, -0.0000877400000000 ] - [ 0.0006143600000000, 0.0002114700000000, -0.0000744200000000 ] - [ -0.0012782400000000, 0.0019751200000000, 0.0008844500000000 ] - [ -0.0004002100000000, -0.0007038700000000, 0.0003036100000000 ] - [ 0.0004135700000000, -0.0006262900000000, -0.0005551300000000 ] - [ 0.0003404800000000, 0.0006353500000000, -0.0005879600000000 ] - [ -0.0006821800000000, 0.0008579500000000, 0.0007786300000000 ] - [ 0.0000718900000000, 0.0004537800000000, 0.0006064400000000 ] - [ -0.0000643000000000, 0.0001663900000000, -0.0003105000000000 ] - [ -0.0001131200000000, -0.0001938900000000, -0.0003938900000000 ] - [ -0.0005902300000000, -0.0003065200000000, 0.0001483600000000 ] - [ 0.0018739700000000, 0.0005435600000000, -0.0001934800000000 ] - [ -0.0003823600000000, -0.0003480700000000, 0.0005262700000000 ] - [ -0.0004313600000000, 0.0004392200000000, 0.0005810300000000 ] - [ -0.0000082800000000, 0.0001705700000000, -0.0012575900000000 ] - [ 0.0009675400000000, 0.0005944900000000, 0.0007184200000000 ] - [ -0.0009629300000000, -0.0007948800000000, 0.0003673200000000 ] - [ -0.0000555900000000, -0.0000079400000000, -0.0000043600000000 ] - [ 0.0000782000000000, 0.0000740600000000, 0.0000238700000000 ] - [ -0.0091584100000000, 0.0060714600000000, 0.0044799900000000 ] - [ 0.0000879200000000, 0.0002245300000000, 0.0001114600000000 ] - [ 0.0001768600000000, -0.0003860300000000, 0.0000539100000000 ] - [ -0.0002670600000000, -0.0005072800000000, 0.0000115700000000 ] - [ -0.0062635000000000, -0.0074056900000000, 0.0037239300000000 ] - [ -0.0001459800000000, 0.0007725200000000, -0.0006348600000000 ] - [ -0.0002876600000000, -0.0007236000000000, -0.0003897000000000 ] - [ 0.0002630000000000, -0.0007582100000000, 0.0003019100000000 ] - [ 0.0003275700000000, -0.0034315600000000, 0.0061521400000000 ] - [ -0.0001003500000000, -0.0003327300000000, -0.0003776700000000 ] - [ -0.0002541500000000, 0.0002527000000000, -0.0003615500000000 ] - [ 0.0002859800000000, 0.0002192300000000, 0.0001688400000000 ] - [ 0.0920404100000000, -0.0105960200000000, -0.0303187300000000 ] - [ 0.0000706300000000, 0.0003807200000000, -0.0001276300000000 ] - [ 0.0000760700000000, -0.0003700800000000, -0.0001784000000000 ] - [ -0.0003366700000000, -0.0005960500000000, 0.0007343000000000 ] - [ -0.0343711100000000, 0.0381728100000000, 0.0008061800000000 ] - [ -0.0003173400000000, 0.0000034200000000, -0.0001725700000000 ] - [ -0.0003464900000000, 0.0000217200000000, -0.0000906400000000 ] - [ 0.0002769500000000, 0.0001162700000000, 0.0002209200000000 ] - [ -0.0015934400000000, 0.0004809600000000, 0.0011214600000000 ] - [ 0.0000855100000000, 0.0002486800000000, -0.0003435500000000 ] - [ -0.0003272200000000, -0.0002711800000000, 0.0001635200000000 ] - [ -0.0005412100000000, 0.0005211900000000, 0.0003379600000000 ] - [ 0.0001148300000000, 0.0005672900000000, -0.0017944900000000 ] - [ 0.0000915000000000, -0.0002523100000000, -0.0001791300000000 ] - [ 0.0000025000000000, 0.0003205300000000, -0.0001464400000000 ] - [ -0.0000492900000000, 0.0003204400000000, 0.0001230000000000 ] - [ 0.0032168600000000, -0.0038035900000000, 0.0021936600000000 ] - [ -0.0000941700000000, -0.0002339000000000, -0.0006298100000000 ] - [ -0.0003312200000000, 0.0000285100000000, -0.0005666500000000 ] - [ 0.0000021400000000, 0.0002207100000000, 0.0005415400000000 ] - [ -0.0025077900000000, 0.0006206500000000, -0.0039281300000000 ] - [ 0.0002349000000000, 0.0014192300000000, -0.0002023900000000 ] - [ 0.0002826100000000, -0.0000989100000000, 0.0000248500000000 ] - [ 0.0004213300000000, -0.0003889500000000, -0.0003615000000000 ] - [ -0.0003323800000000, -0.0001378800000000, 0.0001957800000000 ] - [ 0.0005118400000000, 0.0000730900000000, -0.0004347900000000 ] - [ 0.0004636500000000, -0.0000573700000000, -0.0002826300000000 ] - [ -0.0007997600000000, -0.0003317100000000, 0.0008352000000000 ]- atom: 49 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002022600000000, 0.0001521900000000, -0.0001327000000000 ] - [ -0.0001002700000000, 0.0000904100000000, 0.0002250100000000 ] - [ -0.0000695300000000, -0.0002016600000000, 0.0001323900000000 ] - [ 0.0004192700000000, 0.0006507700000000, -0.0002568700000000 ] - [ -0.0009519900000000, 0.0016332100000000, 0.0006392300000000 ] - [ 0.0000500200000000, 0.0002780400000000, -0.0008806200000000 ] - [ 0.0002986200000000, -0.0000995700000000, -0.0007468500000000 ] - [ -0.0004343900000000, 0.0002428100000000, 0.0010253000000000 ] - [ 0.0194425400000000, 0.0277168700000000, -0.0165859500000000 ] - [ 0.0001938600000000, -0.0003480300000000, -0.0000075700000000 ] - [ -0.0000964900000000, 0.0004529000000000, 0.0000981500000000 ] - [ -0.0005000700000000, 0.0008702400000000, 0.0003519900000000 ] - [ -0.0037421000000000, 0.0024425800000000, -0.0032823500000000 ] - [ 0.0000358500000000, 0.0003358800000000, -0.0004324700000000 ] - [ -0.0003185200000000, -0.0003460000000000, 0.0001046900000000 ] - [ -0.0004438400000000, 0.0000852700000000, 0.0004875900000000 ] - [ -0.0003291700000000, -0.0001180600000000, -0.0002529000000000 ] - [ 0.0006224600000000, -0.0000189400000000, -0.0000611700000000 ] - [ 0.0006084400000000, 0.0002194400000000, -0.0000166100000000 ] - [ -0.0002865200000000, 0.0003682000000000, 0.0007676500000000 ] - [ -0.0001567600000000, -0.0006129300000000, 0.0009262900000000 ] - [ 0.0002737600000000, -0.0006991600000000, -0.0006508900000000 ] - [ 0.0002096000000000, 0.0007057700000000, -0.0006762100000000 ] - [ -0.0003308500000000, 0.0005706100000000, 0.0008243000000000 ] - [ 0.0001122600000000, -0.0001364900000000, 0.0003790400000000 ] - [ -0.0001529600000000, 0.0004008100000000, -0.0005598600000000 ] - [ -0.0001453900000000, -0.0002010400000000, -0.0004138000000000 ] - [ 0.0001769200000000, -0.0006625000000000, 0.0000697800000000 ] - [ 0.0007086600000000, -0.0003256400000000, -0.0003588900000000 ] - [ -0.0003946300000000, -0.0003450300000000, 0.0006061300000000 ] - [ -0.0004450600000000, 0.0004996100000000, 0.0004689100000000 ] - [ 0.0006562800000000, 0.0001413500000000, -0.0004675200000000 ] - [ -0.0008141200000000, -0.0005313000000000, -0.0009337900000000 ] - [ 0.0006842300000000, 0.0011480300000000, 0.0000181100000000 ] - [ -0.0000064300000000, -0.0000674500000000, 0.0001025200000000 ] - [ 0.0001715200000000, -0.0000602400000000, -0.0002423400000000 ] - [ -0.0069772600000000, -0.0001888300000000, 0.0017633000000000 ] - [ 0.0002040700000000, 0.0007825800000000, -0.0000338800000000 ] - [ 0.0000596600000000, -0.0004909800000000, -0.0000968300000000 ] - [ -0.0001665400000000, -0.0005545600000000, -0.0002271400000000 ] - [ 0.0086946700000000, 0.0116724800000000, -0.0034446100000000 ] - [ -0.0010196900000000, 0.0015918200000000, -0.0009142200000000 ] - [ -0.0003893000000000, -0.0006534500000000, -0.0004436100000000 ] - [ 0.0003342300000000, -0.0006451500000000, 0.0003112700000000 ] - [ 0.0028156600000000, -0.0008147300000000, -0.0039864000000000 ] - [ -0.0000806800000000, -0.0003394400000000, -0.0002383700000000 ] - [ 0.0001611400000000, 0.0002207300000000, -0.0003648400000000 ] - [ 0.0011213900000000, 0.0007063900000000, 0.0032261900000000 ] - [ 0.0116521900000000, -0.0936436900000000, 0.0285823900000000 ] - [ 0.0001659800000000, 0.0003755200000000, -0.0002606200000000 ] - [ 0.0001546300000000, -0.0003779800000000, -0.0002535000000000 ] - [ -0.0003836800000000, -0.0000761100000000, 0.0002465700000000 ] - [ -0.0302457900000000, 0.0518438600000000, -0.0036115800000000 ] - [ -0.0003658200000000, -0.0001136700000000, -0.0000742200000000 ] - [ -0.0002395300000000, 0.0001954500000000, -0.0001740600000000 ] - [ 0.0005580600000000, -0.0000075000000000, -0.0000472000000000 ] - [ -0.0003234800000000, -0.0006906100000000, 0.0018483900000000 ] - [ 0.0000260300000000, -0.0000425100000000, -0.0001942200000000 ] - [ 0.0005103800000000, 0.0002517100000000, -0.0008741600000000 ] - [ 0.0004364700000000, -0.0004244800000000, -0.0002275900000000 ] - [ -0.0007179800000000, -0.0011636100000000, -0.0001361800000000 ] - [ 0.0001211100000000, -0.0002699100000000, -0.0001473200000000 ] - [ 0.0002152200000000, 0.0003063600000000, -0.0000989600000000 ] - [ -0.0001191000000000, 0.0001723800000000, 0.0000075200000000 ] - [ 0.0004207200000000, -0.0015475800000000, 0.0000551200000000 ] - [ -0.0001236700000000, -0.0002811700000000, -0.0006840800000000 ] - [ 0.0000887200000000, 0.0006490600000000, -0.0008011300000000 ] - [ 0.0002609300000000, 0.0002795000000000, 0.0009348700000000 ] - [ -0.0004836100000000, 0.0007778100000000, -0.0003742500000000 ] - [ 0.0003881800000000, 0.0000361800000000, 0.0000943200000000 ] - [ 0.0003773600000000, -0.0003156100000000, 0.0000597100000000 ] - [ -0.0006006500000000, 0.0001113800000000, 0.0005291700000000 ] - [ -0.0016167600000000, -0.0014161500000000, 0.0003613900000000 ] - [ 0.0002332300000000, 0.0003045500000000, -0.0005703600000000 ] - [ 0.0002344200000000, -0.0004708200000000, -0.0003315100000000 ] - [ -0.0005283700000000, 0.0000198700000000, 0.0003229100000000 ]- atom: 49 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000161200000000, 0.0002077300000000, -0.0000950400000000 ] - [ -0.0001211100000000, 0.0002682800000000, -0.0000015900000000 ] - [ -0.0001504500000000, -0.0001558200000000, 0.0000950200000000 ] - [ -0.0001999800000000, -0.0010126100000000, 0.0000328900000000 ] - [ 0.0004265800000000, -0.0013876800000000, 0.0009764800000000 ] - [ 0.0004564000000000, -0.0000280500000000, -0.0007345600000000 ] - [ 0.0002113200000000, -0.0001429100000000, -0.0008700700000000 ] - [ -0.0000740700000000, -0.0004851300000000, 0.0005926800000000 ] - [ -0.0198072400000000, -0.0287916700000000, 0.0171532900000000 ] - [ -0.0003386000000000, -0.0006012900000000, -0.0000656300000000 ] - [ -0.0000573100000000, 0.0004974400000000, -0.0001727000000000 ] - [ 0.0006581700000000, 0.0000810900000000, -0.0002836800000000 ] - [ 0.0036826900000000, -0.0017872000000000, 0.0040340400000000 ] - [ 0.0000635900000000, 0.0003357300000000, -0.0003294100000000 ] - [ 0.0004190000000000, -0.0003262500000000, -0.0008687200000000 ] - [ 0.0003339100000000, -0.0007515100000000, 0.0002745600000000 ] - [ -0.0008641800000000, -0.0003197300000000, 0.0003915000000000 ] - [ 0.0005702900000000, -0.0004198900000000, -0.0000767400000000 ] - [ 0.0005842700000000, 0.0002183100000000, -0.0001216700000000 ] - [ -0.0009110200000000, 0.0000647000000000, -0.0006309500000000 ] - [ -0.0004077300000000, -0.0007136100000000, 0.0003341900000000 ] - [ 0.0002927700000000, -0.0006286500000000, -0.0006064400000000 ] - [ 0.0003571400000000, 0.0006201000000000, -0.0005833500000000 ] - [ -0.0002350800000000, 0.0007558300000000, 0.0004327100000000 ] - [ 0.0001468200000000, 0.0005362900000000, 0.0003913100000000 ] - [ -0.0001018800000000, -0.0000007600000000, -0.0002095000000000 ] - [ -0.0001134100000000, -0.0001994000000000, -0.0003575500000000 ] - [ 0.0000826800000000, 0.0002612100000000, 0.0006999600000000 ] - [ 0.0001131300000000, -0.0005270100000000, -0.0007490500000000 ] - [ -0.0004276800000000, -0.0005055300000000, 0.0005059800000000 ] - [ -0.0003749800000000, 0.0003504900000000, 0.0006432600000000 ] - [ 0.0001612600000000, 0.0007090400000000, -0.0006481900000000 ] - [ 0.0009062400000000, 0.0006111200000000, 0.0007654300000000 ] - [ -0.0007531500000000, -0.0010377300000000, 0.0001538500000000 ] - [ -0.0000837400000000, -0.0000129400000000, 0.0000763700000000 ] - [ -0.0000805700000000, -0.0000207200000000, 0.0000656000000000 ] - [ 0.0068560500000000, 0.0009577000000000, -0.0018179400000000 ] - [ 0.0000039600000000, 0.0000574000000000, 0.0000508300000000 ] - [ 0.0001488700000000, -0.0003429700000000, 0.0001182400000000 ] - [ -0.0000419100000000, -0.0002781200000000, 0.0002057100000000 ] - [ -0.0081408300000000, -0.0105174600000000, 0.0043372300000000 ] - [ 0.0003072500000000, -0.0002293800000000, 0.0000493500000000 ] - [ -0.0003059000000000, -0.0006807700000000, -0.0004105100000000 ] - [ 0.0003619200000000, -0.0006916000000000, 0.0005426300000000 ] - [ -0.0026589500000000, 0.0001989500000000, 0.0046199200000000 ] - [ -0.0000572300000000, -0.0003175800000000, -0.0004100700000000 ] - [ -0.0003004400000000, 0.0004335400000000, -0.0002868200000000 ] - [ -0.0009831000000000, -0.0000384700000000, -0.0025830000000000 ] - [ -0.0128963300000000, 0.0959289200000000, -0.0288638600000000 ] - [ 0.0001563700000000, 0.0003762200000000, -0.0001610400000000 ] - [ 0.0001655300000000, -0.0003738400000000, -0.0001666400000000 ] - [ 0.0000649800000000, -0.0006761000000000, 0.0001696500000000 ] - [ 0.0322783200000000, -0.0533510000000000, 0.0041143200000000 ] - [ -0.0002479600000000, -0.0001353300000000, -0.0001822300000000 ] - [ -0.0003734200000000, 0.0000519500000000, -0.0000829500000000 ] - [ 0.0000586200000000, 0.0002534500000000, 0.0002972500000000 ] - [ 0.0003397800000000, 0.0007596800000000, -0.0012960600000000 ] - [ -0.0000486000000000, 0.0001104600000000, -0.0003760100000000 ] - [ -0.0005322000000000, -0.0003220900000000, 0.0003089800000000 ] - [ -0.0004011800000000, 0.0003499400000000, 0.0007972000000000 ] - [ 0.0005053200000000, 0.0006344700000000, 0.0004122600000000 ] - [ 0.0001137100000000, -0.0002546600000000, -0.0001179200000000 ] - [ 0.0000185000000000, 0.0002176000000000, -0.0001656400000000 ] - [ -0.0001153300000000, 0.0003516600000000, 0.0002568400000000 ] - [ -0.0002196600000000, 0.0010091900000000, 0.0012626000000000 ] - [ -0.0000774200000000, -0.0002740200000000, -0.0006401500000000 ] - [ -0.0002913200000000, -0.0000973300000000, -0.0005231400000000 ] - [ -0.0000589900000000, 0.0002740900000000, 0.0003885000000000 ] - [ -0.0001241300000000, -0.0006262200000000, 0.0003892900000000 ] - [ 0.0002546400000000, 0.0000941600000000, -0.0000822400000000 ] - [ 0.0002576700000000, 0.0001758500000000, -0.0000459900000000 ] - [ -0.0000339300000000, -0.0002550900000000, -0.0005459300000000 ] - [ 0.0008794000000000, 0.0018522600000000, 0.0004227700000000 ] - [ 0.0004635600000000, 0.0001264100000000, -0.0002115300000000 ] - [ 0.0004620000000000, 0.0000397300000000, -0.0004512000000000 ] - [ -0.0001678600000000, -0.0004528800000000, 0.0004630200000000 ]- atom: 49 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0000414600000000, 0.0000289700000000, -0.0002278700000000 ] - [ -0.0000297500000000, 0.0001771100000000, 0.0002959600000000 ] - [ -0.0001135800000000, -0.0001965700000000, 0.0000398900000000 ] - [ -0.0002576500000000, -0.0014099700000000, 0.0005613900000000 ] - [ -0.0005046800000000, -0.0013816500000000, -0.0005498200000000 ] - [ 0.0007879300000000, 0.0000976300000000, -0.0010401000000000 ] - [ 0.0003258900000000, -0.0000929400000000, -0.0008481000000000 ] - [ -0.0003137100000000, -0.0004392000000000, 0.0006900300000000 ] - [ -0.0334222500000000, -0.0276508000000000, 0.0352681900000000 ] - [ -0.0000694900000000, -0.0006900000000000, -0.0000866300000000 ] - [ -0.0000379200000000, 0.0005350900000000, 0.0000344300000000 ] - [ -0.0008139700000000, 0.0009095000000000, -0.0004043100000000 ] - [ 0.0053249900000000, -0.0056576200000000, -0.0002499500000000 ] - [ 0.0000360300000000, 0.0003616800000000, -0.0003941200000000 ] - [ 0.0001384300000000, -0.0003169800000000, -0.0004704000000000 ] - [ -0.0001149900000000, -0.0003757500000000, 0.0002227200000000 ] - [ -0.0008277600000000, -0.0002482100000000, 0.0003676400000000 ] - [ 0.0005582400000000, -0.0003156800000000, -0.0001888700000000 ] - [ 0.0005486200000000, 0.0002083800000000, -0.0000301400000000 ] - [ 0.0008564900000000, 0.0001250300000000, 0.0000780700000000 ] - [ -0.0002648800000000, -0.0006544800000000, 0.0006057100000000 ] - [ 0.0002994400000000, -0.0006944700000000, -0.0006989700000000 ] - [ 0.0003089700000000, 0.0007036900000000, -0.0005455900000000 ] - [ -0.0003910700000000, 0.0008271500000000, 0.0007311800000000 ] - [ 0.0003708100000000, 0.0006189200000000, 0.0005889700000000 ] - [ -0.0002843900000000, 0.0001822100000000, -0.0004733900000000 ] - [ -0.0001202600000000, -0.0002107900000000, -0.0003576400000000 ] - [ 0.0005907600000000, 0.0001962200000000, 0.0006932800000000 ] - [ 0.0009408800000000, 0.0001614200000000, -0.0005308700000000 ] - [ -0.0003862700000000, -0.0004433300000000, 0.0004805600000000 ] - [ -0.0004171200000000, 0.0004505500000000, 0.0005534300000000 ] - [ 0.0007090600000000, 0.0006121300000000, 0.0000265400000000 ] - [ -0.0001294900000000, 0.0001018400000000, -0.0006106600000000 ] - [ -0.0006899200000000, -0.0002482200000000, 0.0004778100000000 ] - [ -0.0001195900000000, -0.0000753100000000, -0.0000364200000000 ] - [ -0.0000249800000000, -0.0000483000000000, 0.0000696200000000 ] - [ -0.0032801300000000, 0.0033796800000000, 0.0024512400000000 ] - [ 0.0001862000000000, 0.0001404500000000, 0.0002831500000000 ] - [ 0.0000866900000000, -0.0005928500000000, -0.0000542200000000 ] - [ 0.0000994700000000, -0.0003858300000000, 0.0001155800000000 ] - [ -0.0021694800000000, -0.0022671800000000, 0.0005269900000000 ] - [ -0.0003246000000000, 0.0005699300000000, -0.0005766300000000 ] - [ -0.0002660100000000, -0.0007276800000000, -0.0004009100000000 ] - [ 0.0003258400000000, -0.0004378200000000, 0.0004164100000000 ] - [ -0.0090917600000000, -0.0072144800000000, 0.0151985800000000 ] - [ -0.0001293200000000, -0.0003537200000000, -0.0003627000000000 ] - [ -0.0000036500000000, 0.0002864900000000, -0.0003013500000000 ] - [ 0.0015192600000000, 0.0015997100000000, 0.0066871400000000 ] - [ 0.0518885200000000, 0.0259022900000000, -0.0752008500000000 ] - [ 0.0000599100000000, 0.0004261300000000, -0.0001179200000000 ] - [ 0.0001096100000000, -0.0004171000000000, -0.0002434100000000 ] - [ -0.0007097400000000, -0.0004676000000000, 0.0024456400000000 ] - [ -0.0128515000000000, 0.0116337700000000, 0.0092559700000000 ] - [ -0.0002738900000000, -0.0001342500000000, -0.0001821100000000 ] - [ -0.0002839400000000, 0.0000856100000000, -0.0001246100000000 ] - [ 0.0002476200000000, 0.0001790600000000, -0.0000544300000000 ] - [ -0.0011172800000000, 0.0013659200000000, -0.0007365400000000 ] - [ -0.0000794100000000, -0.0000906400000000, -0.0001866300000000 ] - [ -0.0001183200000000, -0.0001151100000000, -0.0003120100000000 ] - [ -0.0002255900000000, 0.0003447900000000, 0.0013606300000000 ] - [ 0.0016106100000000, 0.0003198600000000, 0.0024115100000000 ] - [ 0.0001439000000000, -0.0002624400000000, -0.0000865500000000 ] - [ 0.0001141600000000, 0.0002994100000000, -0.0001266600000000 ] - [ -0.0001014500000000, 0.0003671600000000, 0.0002290200000000 ] - [ -0.0019379600000000, -0.0000996600000000, 0.0006082600000000 ] - [ -0.0001143000000000, -0.0002934600000000, -0.0006645700000000 ] - [ -0.0001540600000000, 0.0002069800000000, -0.0006388800000000 ] - [ -0.0002057700000000, 0.0001740400000000, 0.0004907600000000 ] - [ 0.0019642600000000, 0.0005184200000000, 0.0036788700000000 ] - [ 0.0002999700000000, 0.0004654100000000, 0.0003696900000000 ] - [ 0.0003128200000000, -0.0001595600000000, -0.0000246300000000 ] - [ 0.0002678500000000, 0.0004270000000000, 0.0003091900000000 ] - [ 0.0010895800000000, 0.0005362700000000, 0.0003344200000000 ] - [ 0.0004180300000000, 0.0001809800000000, -0.0004054500000000 ] - [ 0.0002277100000000, -0.0004845100000000, -0.0004146200000000 ] - [ -0.0000380900000000, -0.0000527100000000, 0.0000010500000000 ]- atom: 49 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ 0.0001749600000000, 0.0003232200000000, -0.0000017400000000 ] - [ -0.0001909400000000, 0.0001806700000000, -0.0000711200000000 ] - [ -0.0001064900000000, -0.0001612500000000, 0.0001877900000000 ] - [ 0.0004783400000000, 0.0010564300000000, -0.0007884000000000 ] - [ -0.0000144700000000, 0.0016133900000000, 0.0021800300000000 ] - [ -0.0002827900000000, 0.0001455500000000, -0.0005707800000000 ] - [ 0.0001867600000000, -0.0001484200000000, -0.0007680000000000 ] - [ -0.0001950400000000, 0.0001963200000000, 0.0009284600000000 ] - [ 0.0318604600000000, 0.0256415000000000, -0.0344011600000000 ] - [ -0.0000822200000000, -0.0002591200000000, 0.0000127800000000 ] - [ -0.0001178400000000, 0.0004165400000000, -0.0001072000000000 ] - [ 0.0009857000000000, 0.0000280000000000, 0.0004685100000000 ] - [ -0.0054426800000000, 0.0063660300000000, 0.0010151100000000 ] - [ 0.0000631700000000, 0.0003105000000000, -0.0003692300000000 ] - [ -0.0000430400000000, -0.0003546900000000, -0.0002853600000000 ] - [ 0.0000111600000000, -0.0002910600000000, 0.0005337100000000 ] - [ -0.0003625600000000, -0.0001901000000000, -0.0002292400000000 ] - [ 0.0006343200000000, -0.0001204700000000, 0.0000512700000000 ] - [ 0.0006440600000000, 0.0002292900000000, -0.0001068000000000 ] - [ -0.0020141600000000, 0.0003255900000000, 0.0000746900000000 ] - [ -0.0002984800000000, -0.0006710200000000, 0.0006622600000000 ] - [ 0.0002672500000000, -0.0006318900000000, -0.0005594000000000 ] - [ 0.0002564700000000, 0.0006236500000000, -0.0007137000000000 ] - [ -0.0001746600000000, 0.0004969000000000, 0.0005282000000000 ] - [ -0.0001025900000000, -0.0002113000000000, 0.0001870900000000 ] - [ 0.0000262900000000, 0.0002180900000000, -0.0002970200000000 ] - [ -0.0001387800000000, -0.0001897900000000, -0.0004138400000000 ] - [ -0.0003315700000000, -0.0005978200000000, 0.0000772400000000 ] - [ -0.0001261600000000, -0.0010164300000000, -0.0005800100000000 ] - [ -0.0004347300000000, -0.0004093200000000, 0.0006324800000000 ] - [ -0.0004043300000000, 0.0004005300000000, 0.0005589800000000 ] - [ 0.0001176500000000, 0.0002394400000000, -0.0011290700000000 ] - [ 0.0002177000000000, -0.0000258100000000, 0.0004169500000000 ] - [ 0.0005965900000000, 0.0003299000000000, -0.0003071800000000 ] - [ 0.0000290900000000, -0.0000062800000000, 0.0002149700000000 ] - [ 0.0001160400000000, -0.0000322500000000, -0.0002466600000000 ] - [ 0.0029980400000000, -0.0025454100000000, -0.0024389300000000 ] - [ 0.0000217800000000, 0.0006958100000000, -0.0002639700000000 ] - [ 0.0001199400000000, -0.0002412500000000, 0.0000740700000000 ] - [ -0.0003076400000000, -0.0004441700000000, -0.0001363000000000 ] - [ 0.0028946800000000, 0.0036696100000000, 0.0002917600000000 ] - [ -0.0003690700000000, 0.0007673200000000, -0.0002712600000000 ] - [ -0.0004296600000000, -0.0006075200000000, -0.0004522300000000 ] - [ 0.0003691100000000, -0.0009008200000000, 0.0004381600000000 ] - [ 0.0090930200000000, 0.0064588200000000, -0.0142905900000000 ] - [ -0.0000103400000000, -0.0002988900000000, -0.0002871300000000 ] - [ -0.0001355000000000, 0.0003672000000000, -0.0003492300000000 ] - [ -0.0014023400000000, -0.0009935400000000, -0.0061671800000000 ] - [ -0.0501466400000000, -0.0240666600000000, 0.0747392700000000 ] - [ 0.0002604400000000, 0.0003271700000000, -0.0003032900000000 ] - [ 0.0002104900000000, -0.0003350600000000, -0.0001770900000000 ] - [ 0.0003980300000000, -0.0002859600000000, -0.0020370700000000 ] - [ 0.0133548000000000, -0.0118313100000000, -0.0089912400000000 ] - [ -0.0003398300000000, -0.0001147000000000, -0.0000737800000000 ] - [ -0.0003278100000000, 0.0001631200000000, -0.0001335100000000 ] - [ 0.0003647900000000, 0.0000645100000000, 0.0003035300000000 ] - [ 0.0011247400000000, -0.0012917200000000, 0.0013111500000000 ] - [ 0.0000588500000000, 0.0001594800000000, -0.0003821200000000 ] - [ 0.0001060300000000, 0.0000482400000000, -0.0002632900000000 ] - [ 0.0002795600000000, -0.0004249900000000, -0.0008299800000000 ] - [ -0.0018468500000000, -0.0008416200000000, -0.0021556500000000 ] - [ 0.0000904400000000, -0.0002621100000000, -0.0001778000000000 ] - [ 0.0001209400000000, 0.0002243200000000, -0.0001377600000000 ] - [ -0.0001301100000000, 0.0001565500000000, 0.0000368400000000 ] - [ 0.0021338700000000, -0.0004839400000000, 0.0007490500000000 ] - [ -0.0000876900000000, -0.0002625400000000, -0.0006597800000000 ] - [ -0.0000445900000000, 0.0003506400000000, -0.0006872500000000 ] - [ 0.0004050700000000, 0.0003809600000000, 0.0008315900000000 ] - [ -0.0026603500000000, -0.0003693400000000, -0.0037393800000000 ] - [ 0.0003485900000000, -0.0003249600000000, -0.0003596100000000 ] - [ 0.0003202800000000, 0.0000186700000000, 0.0000408700000000 ] - [ -0.0008999000000000, -0.0005606100000000, -0.0003127600000000 ] - [ -0.0018193700000000, -0.0001126900000000, 0.0004417500000000 ] - [ 0.0002756300000000, 0.0002514300000000, -0.0003783400000000 ] - [ 0.0004670200000000, 0.0000474200000000, -0.0003675200000000 ] - [ -0.0006609000000000, -0.0003760000000000, 0.0007814200000000 ]- atom: 53 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0000335600000000, 0.0002245200000000, -0.0002816700000000 ] - [ 0.0000449400000000, 0.0000148000000000, -0.0001170100000000 ] - [ -0.0001664600000000, -0.0001576600000000, 0.0001384100000000 ] - [ 0.0007023200000000, 0.0000897700000000, 0.0003620900000000 ] - [ -0.0008184600000000, -0.0013636300000000, -0.0011864800000000 ] - [ 0.0000796300000000, 0.0000028900000000, -0.0007864100000000 ] - [ 0.0002415900000000, -0.0001799200000000, -0.0007701100000000 ] - [ -0.0002948600000000, -0.0000828500000000, 0.0010769900000000 ] - [ 0.0084744900000000, -0.0054253000000000, 0.0002942200000000 ] - [ 0.0001670000000000, -0.0005839200000000, -0.0001281800000000 ] - [ -0.0000609300000000, 0.0004245500000000, -0.0000016000000000 ] - [ 0.0002262900000000, 0.0006449000000000, 0.0006144400000000 ] - [ 0.0100040300000000, 0.0021944100000000, 0.0091956300000000 ] - [ 0.0000720000000000, 0.0003063400000000, -0.0004241700000000 ] - [ 0.0002360200000000, -0.0002666400000000, -0.0003788100000000 ] - [ 0.0001277700000000, -0.0001807000000000, 0.0004622700000000 ] - [ -0.0001386000000000, -0.0003521700000000, -0.0002072300000000 ] - [ 0.0006596800000000, 0.0003278200000000, 0.0001689100000000 ] - [ 0.0006227400000000, 0.0002427700000000, -0.0000640600000000 ] - [ -0.0003844200000000, 0.0004165600000000, 0.0008938800000000 ] - [ -0.0002283700000000, -0.0007362500000000, 0.0006397100000000 ] - [ 0.0003996900000000, -0.0006660600000000, -0.0006774600000000 ] - [ 0.0002375300000000, 0.0006523700000000, -0.0006406200000000 ] - [ -0.0006584500000000, 0.0005219200000000, 0.0010443700000000 ] - [ 0.0005068600000000, 0.0002935300000000, 0.0005035700000000 ] - [ 0.0000188000000000, 0.0000111300000000, -0.0002937900000000 ] - [ -0.0001184100000000, -0.0001928000000000, -0.0004162500000000 ] - [ 0.0002611500000000, -0.0002742500000000, 0.0004238700000000 ] - [ 0.0011298600000000, 0.0001361700000000, -0.0003780100000000 ] - [ -0.0003470000000000, -0.0003486100000000, 0.0005511200000000 ] - [ -0.0004450500000000, 0.0004769900000000, 0.0005269500000000 ] - [ 0.0008372000000000, 0.0003995300000000, -0.0000685600000000 ] - [ 0.0003429900000000, 0.0002715800000000, -0.0000986800000000 ] - [ -0.0001888400000000, 0.0001601000000000, -0.0000600200000000 ] - [ 0.0000061800000000, 0.0000884600000000, 0.0001617700000000 ] - [ 0.0001348800000000, 0.0000126600000000, -0.0000530800000000 ] - [ 0.0045982800000000, 0.0015140300000000, 0.0001568400000000 ] - [ -0.0000443000000000, 0.0004692300000000, 0.0000168700000000 ] - [ 0.0001030900000000, -0.0004157200000000, -0.0000099000000000 ] - [ -0.0000055400000000, -0.0004055500000000, -0.0000416400000000 ] - [ 0.0003165600000000, -0.0005509100000000, 0.0006078700000000 ] - [ -0.0003756900000000, 0.0007330500000000, -0.0002575200000000 ] - [ -0.0004921200000000, -0.0007117800000000, -0.0004853700000000 ] - [ 0.0002564900000000, -0.0007672900000000, 0.0002557200000000 ] - [ -0.0001878000000000, -0.0006136500000000, 0.0013309500000000 ] - [ -0.0000978600000000, -0.0003149500000000, -0.0002801400000000 ] - [ -0.0000030100000000, 0.0002615600000000, -0.0003537600000000 ] - [ -0.0004078200000000, 0.0000846100000000, 0.0008712700000000 ] - [ 0.0345919300000000, -0.0301890100000000, -0.0046391700000000 ] - [ 0.0001706300000000, 0.0004349800000000, -0.0001742600000000 ] - [ 0.0001998000000000, -0.0003088300000000, -0.0001779400000000 ] - [ -0.0001241900000000, -0.0006261800000000, 0.0001584100000000 ] - [ -0.0721861000000000, 0.0270741600000000, -0.0050840900000000 ] - [ -0.0003760500000000, -0.0000886600000000, -0.0000814700000000 ] - [ -0.0002893100000000, 0.0001250800000000, -0.0001204000000000 ] - [ 0.0002917600000000, 0.0001637700000000, -0.0000250300000000 ] - [ -0.0007231500000000, 0.0023131300000000, -0.0090344900000000 ] - [ -0.0000210900000000, 0.0000233100000000, -0.0003115900000000 ] - [ -0.0000691800000000, -0.0000818600000000, -0.0002285400000000 ] - [ 0.0000582800000000, -0.0007501500000000, 0.0007977800000000 ] - [ 0.0043073200000000, -0.0020359100000000, 0.0058113700000000 ] - [ 0.0001404600000000, -0.0002706500000000, -0.0001306100000000 ] - [ 0.0001700300000000, 0.0003458500000000, -0.0000289100000000 ] - [ 0.0001118700000000, 0.0001853700000000, -0.0000281900000000 ] - [ -0.0001240500000000, -0.0001839300000000, 0.0032404600000000 ] - [ -0.0001024900000000, -0.0002655200000000, -0.0006582400000000 ] - [ -0.0002795200000000, 0.0002802800000000, -0.0007054500000000 ] - [ -0.0000052400000000, 0.0001995200000000, 0.0007508900000000 ] - [ 0.0005319600000000, 0.0001070000000000, -0.0002557200000000 ] - [ 0.0016870900000000, 0.0002700800000000, -0.0006668200000000 ] - [ 0.0002970500000000, 0.0000282600000000, 0.0000529300000000 ] - [ -0.0003723900000000, -0.0003628200000000, 0.0003000300000000 ] - [ 0.0060788000000000, 0.0078595500000000, -0.0008427300000000 ] - [ 0.0002953900000000, -0.0000168500000000, -0.0004086000000000 ] - [ 0.0002131000000000, -0.0004199500000000, -0.0003663600000000 ] - [ 0.0001496700000000, -0.0001957000000000, 0.0010195100000000 ]- atom: 53 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ 0.0001877700000000, 0.0001433100000000, 0.0000545200000000 ] - [ -0.0002626300000000, 0.0003401100000000, 0.0003347900000000 ] - [ -0.0000524400000000, -0.0002003000000000, 0.0000900700000000 ] - [ -0.0004522300000000, -0.0004393800000000, -0.0005936400000000 ] - [ 0.0003117800000000, 0.0016248700000000, 0.0028145100000000 ] - [ 0.0004321000000000, 0.0002383700000000, -0.0008294600000000 ] - [ 0.0002662900000000, -0.0000632600000000, -0.0008452400000000 ] - [ -0.0002119700000000, -0.0001567100000000, 0.0005424300000000 ] - [ -0.0084247200000000, 0.0045762800000000, -0.0002055500000000 ] - [ -0.0003180200000000, -0.0003691500000000, 0.0000544900000000 ] - [ -0.0000940900000000, 0.0005258500000000, -0.0000710900000000 ] - [ -0.0000818000000000, 0.0003204000000000, -0.0005368300000000 ] - [ -0.0102219600000000, -0.0015060700000000, -0.0086184600000000 ] - [ 0.0000280000000000, 0.0003650000000000, -0.0003380400000000 ] - [ -0.0001355000000000, -0.0004057600000000, -0.0003813700000000 ] - [ -0.0002278400000000, -0.0004879400000000, 0.0003005500000000 ] - [ -0.0010456700000000, -0.0000909600000000, 0.0003380000000000 ] - [ 0.0005335700000000, -0.0007608500000000, -0.0003007900000000 ] - [ 0.0005705600000000, 0.0001952400000000, -0.0000731000000000 ] - [ -0.0008150500000000, 0.0000149900000000, -0.0007523700000000 ] - [ -0.0003388100000000, -0.0005942000000000, 0.0006176300000000 ] - [ 0.0001695100000000, -0.0006599600000000, -0.0005805700000000 ] - [ 0.0003277500000000, 0.0006737300000000, -0.0006186100000000 ] - [ 0.0000854100000000, 0.0007993800000000, 0.0002133200000000 ] - [ -0.0002503300000000, 0.0001038400000000, 0.0002655500000000 ] - [ -0.0002730100000000, 0.0003786000000000, -0.0004707400000000 ] - [ -0.0001402700000000, -0.0002067200000000, -0.0003564500000000 ] - [ -0.0000026100000000, -0.0001319700000000, 0.0003442900000000 ] - [ -0.0003136400000000, -0.0009913000000000, -0.0007331400000000 ] - [ -0.0004738100000000, -0.0005020200000000, 0.0005586500000000 ] - [ -0.0003766100000000, 0.0003760000000000, 0.0005829300000000 ] - [ -0.0000207300000000, 0.0004514700000000, -0.0010507100000000 ] - [ -0.0002576000000000, -0.0001933100000000, -0.0000725300000000 ] - [ 0.0000934100000000, -0.0000778400000000, 0.0002349400000000 ] - [ -0.0000955300000000, -0.0001686400000000, 0.0000176600000000 ] - [ -0.0000483000000000, -0.0000915600000000, -0.0001296800000000 ] - [ -0.0048819900000000, -0.0006953200000000, -0.0001760500000000 ] - [ 0.0002503000000000, 0.0003676600000000, 0.0000067000000000 ] - [ 0.0001065000000000, -0.0004163000000000, 0.0000305400000000 ] - [ -0.0002040900000000, -0.0004268600000000, 0.0000199800000000 ] - [ 0.0003200800000000, 0.0018873400000000, 0.0002469200000000 ] - [ -0.0003175900000000, 0.0006044700000000, -0.0005958600000000 ] - [ -0.0002021200000000, -0.0006228700000000, -0.0003687000000000 ] - [ 0.0004382500000000, -0.0005753700000000, 0.0006008800000000 ] - [ 0.0003387400000000, -0.0000441800000000, -0.0006949500000000 ] - [ -0.0000420700000000, -0.0003397800000000, -0.0003697500000000 ] - [ -0.0001328300000000, 0.0003953500000000, -0.0002980300000000 ] - [ 0.0005747700000000, 0.0005689300000000, -0.0002185300000000 ] - [ -0.0359522600000000, 0.0323559200000000, 0.0050136900000000 ] - [ 0.0001509200000000, 0.0003175100000000, -0.0002468200000000 ] - [ 0.0001206900000000, -0.0004424700000000, -0.0002427700000000 ] - [ -0.0001918800000000, -0.0001276300000000, 0.0002637300000000 ] - [ 0.0739293400000000, -0.0290086700000000, 0.0055756900000000 ] - [ -0.0002376400000000, -0.0001589300000000, -0.0001758100000000 ] - [ -0.0003232700000000, 0.0001226800000000, -0.0001365200000000 ] - [ 0.0003223600000000, 0.0000822500000000, 0.0002802200000000 ] - [ 0.0007700400000000, -0.0022543700000000, 0.0095938400000000 ] - [ 0.0000015800000000, 0.0000464400000000, -0.0002582800000000 ] - [ 0.0000526000000000, 0.0000141200000000, -0.0003419300000000 ] - [ -0.0000413300000000, 0.0006505300000000, -0.0002136600000000 ] - [ -0.0044952500000000, 0.0014891900000000, -0.0055380600000000 ] - [ 0.0000936800000000, -0.0002532000000000, -0.0001349500000000 ] - [ 0.0000647900000000, 0.0001780000000000, -0.0002351300000000 ] - [ -0.0003455000000000, 0.0003364500000000, 0.0002923100000000 ] - [ 0.0002905600000000, -0.0003760800000000, -0.0019362600000000 ] - [ -0.0000995900000000, -0.0002898100000000, -0.0006665000000000 ] - [ 0.0000777500000000, 0.0002758100000000, -0.0006198700000000 ] - [ 0.0002079100000000, 0.0003561600000000, 0.0005699000000000 ] - [ -0.0011544700000000, 0.0000367100000000, 0.0002625400000000 ] - [ -0.0010666300000000, -0.0001413600000000, 0.0006788700000000 ] - [ 0.0003359700000000, -0.0001664800000000, -0.0000351000000000 ] - [ -0.0002606500000000, 0.0002240500000000, -0.0003176600000000 ] - [ -0.0066052500000000, -0.0071964200000000, 0.0015851400000000 ] - [ 0.0004019200000000, 0.0004468700000000, -0.0003738400000000 ] - [ 0.0004859500000000, -0.0000113000000000, -0.0004159900000000 ] - [ -0.0008512600000000, -0.0002385800000000, -0.0002159000000000 ]- atom: 53 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000346800000000, 0.0006026800000000, 0.0000797700000000 ] - [ 0.0000169300000000, 0.0001845400000000, -0.0002182600000000 ] - [ -0.0001878900000000, -0.0001724100000000, 0.0001061200000000 ] - [ -0.0005668100000000, 0.0009188400000000, -0.0004363100000000 ] - [ -0.0000043800000000, 0.0001983800000000, 0.0015253300000000 ] - [ 0.0004265200000000, -0.0000001300000000, -0.0008046000000000 ] - [ 0.0001637900000000, -0.0002260300000000, -0.0007425300000000 ] - [ -0.0004217600000000, -0.0000000600000000, 0.0008382000000000 ] - [ -0.0017241900000000, -0.0023184300000000, 0.0001471400000000 ] - [ 0.0001268100000000, -0.0007441300000000, -0.0001341100000000 ] - [ -0.0000848400000000, 0.0003516300000000, 0.0000973300000000 ] - [ -0.0003006400000000, 0.0008122000000000, 0.0001196400000000 ] - [ 0.0009793900000000, 0.0136526600000000, 0.0114925400000000 ] - [ 0.0000660900000000, 0.0003251700000000, -0.0003879200000000 ] - [ -0.0000407500000000, -0.0004290300000000, -0.0003185100000000 ] - [ 0.0003629300000000, -0.0005397900000000, 0.0004426300000000 ] - [ -0.0011236300000000, -0.0004716500000000, 0.0004600900000000 ] - [ 0.0005770300000000, 0.0001910400000000, 0.0002679300000000 ] - [ 0.0006170300000000, 0.0002491700000000, -0.0000587100000000 ] - [ -0.0017113200000000, 0.0021094600000000, -0.0000097300000000 ] - [ -0.0000958700000000, -0.0008880700000000, 0.0004850400000000 ] - [ 0.0003723700000000, -0.0008208100000000, -0.0007276000000000 ] - [ 0.0002463100000000, 0.0006527700000000, -0.0005958300000000 ] - [ -0.0002020700000000, 0.0004157300000000, 0.0008471500000000 ] - [ 0.0005959000000000, 0.0000681600000000, 0.0002912500000000 ] - [ -0.0002383400000000, 0.0001251700000000, -0.0000834500000000 ] - [ -0.0000831200000000, -0.0001558600000000, -0.0004245700000000 ] - [ -0.0000102600000000, -0.0005570600000000, 0.0003359000000000 ] - [ -0.0000095100000000, -0.0007400400000000, -0.0006999000000000 ] - [ -0.0004202700000000, -0.0003746600000000, 0.0004504700000000 ] - [ -0.0004502300000000, 0.0005401100000000, 0.0003869000000000 ] - [ 0.0005615000000000, 0.0004533700000000, -0.0000862900000000 ] - [ 0.0003050900000000, 0.0001040900000000, -0.0002084600000000 ] - [ -0.0004499700000000, 0.0000193400000000, 0.0000453900000000 ] - [ 0.0000175600000000, 0.0000329400000000, 0.0002083800000000 ] - [ -0.0000440000000000, -0.0000133600000000, -0.0002115500000000 ] - [ 0.0009876800000000, -0.0005131700000000, -0.0008260400000000 ] - [ -0.0000008100000000, 0.0005951300000000, 0.0002179500000000 ] - [ 0.0001896600000000, -0.0004033500000000, -0.0000742600000000 ] - [ -0.0000658000000000, -0.0005395100000000, -0.0000395900000000 ] - [ 0.0018415500000000, -0.0003223200000000, 0.0001938900000000 ] - [ -0.0002616200000000, 0.0010538600000000, -0.0006070400000000 ] - [ -0.0004283200000000, -0.0006190800000000, -0.0005607200000000 ] - [ 0.0003361900000000, -0.0006837200000000, 0.0004162000000000 ] - [ -0.0003846500000000, 0.0005569100000000, -0.0005711000000000 ] - [ -0.0001284500000000, -0.0002306800000000, -0.0003923600000000 ] - [ 0.0004450300000000, 0.0004516800000000, -0.0004442500000000 ] - [ -0.0003027700000000, -0.0003503900000000, -0.0006042600000000 ] - [ -0.0400184100000000, 0.0535776700000000, 0.0027138300000000 ] - [ 0.0002857300000000, 0.0003866400000000, -0.0001697400000000 ] - [ 0.0002617600000000, -0.0003040700000000, -0.0002251200000000 ] - [ -0.0001646400000000, -0.0005074900000000, 0.0001489800000000 ] - [ 0.0290684100000000, -0.0788384600000000, -0.0078295400000000 ] - [ -0.0003413100000000, -0.0001470900000000, -0.0000958900000000 ] - [ -0.0003054700000000, 0.0002069300000000, -0.0001353400000000 ] - [ 0.0002652100000000, 0.0002356600000000, 0.0000745400000000 ] - [ 0.0024798100000000, -0.0009089600000000, -0.0058258300000000 ] - [ -0.0000481300000000, 0.0000184400000000, -0.0003242200000000 ] - [ -0.0000717600000000, 0.0001010300000000, -0.0002650000000000 ] - [ 0.0002079000000000, 0.0004481400000000, -0.0007753800000000 ] - [ -0.0035698200000000, 0.0013454200000000, -0.0058353600000000 ] - [ 0.0001261300000000, -0.0002454500000000, -0.0001074400000000 ] - [ 0.0002159900000000, 0.0003522500000000, -0.0000571200000000 ] - [ -0.0000804500000000, 0.0002416700000000, -0.0000980700000000 ] - [ 0.0051405800000000, 0.0027476700000000, 0.0126184500000000 ] - [ -0.0001155900000000, -0.0002636900000000, -0.0006903500000000 ] - [ -0.0001266000000000, 0.0003377700000000, -0.0007602400000000 ] - [ 0.0000724300000000, 0.0002226000000000, 0.0002963000000000 ] - [ -0.0006897800000000, 0.0002826200000000, -0.0004210100000000 ] - [ 0.0007020900000000, 0.0005682100000000, -0.0007945000000000 ] - [ 0.0002705600000000, 0.0001288100000000, 0.0000472800000000 ] - [ -0.0005817300000000, -0.0001950200000000, -0.0000231300000000 ] - [ 0.0070775900000000, 0.0081138400000000, -0.0005516700000000 ] - [ 0.0002565800000000, 0.0000713400000000, -0.0002555700000000 ] - [ 0.0002082000000000, -0.0003241300000000, -0.0005146400000000 ] - [ 0.0000163200000000, -0.0002036200000000, 0.0006684500000000 ]- atom: 53 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0002568600000000, -0.0002493000000000, -0.0003065000000000 ] - [ -0.0002363100000000, 0.0001704500000000, 0.0004538100000000 ] - [ -0.0000310500000000, -0.0001859600000000, 0.0001210300000000 ] - [ 0.0008010700000000, -0.0012776100000000, 0.0002107800000000 ] - [ -0.0005073500000000, 0.0000426900000000, 0.0000837100000000 ] - [ 0.0000802600000000, 0.0002412600000000, -0.0008137400000000 ] - [ 0.0003467700000000, -0.0000165500000000, -0.0008749700000000 ] - [ -0.0000868700000000, -0.0002374700000000, 0.0007830500000000 ] - [ 0.0018992400000000, 0.0013347600000000, -0.0000916300000000 ] - [ -0.0002820600000000, -0.0002061100000000, 0.0000625700000000 ] - [ -0.0000691800000000, 0.0005999700000000, -0.0001754500000000 ] - [ 0.0004496800000000, 0.0001505800000000, -0.0000390300000000 ] - [ -0.0011365500000000, -0.0130967300000000, -0.0109243600000000 ] - [ 0.0000331100000000, 0.0003468600000000, -0.0003737800000000 ] - [ 0.0001430300000000, -0.0002413600000000, -0.0004466300000000 ] - [ -0.0004557500000000, -0.0001381300000000, 0.0003203100000000 ] - [ -0.0000742700000000, 0.0000366400000000, -0.0003264800000000 ] - [ 0.0006114200000000, -0.0006316300000000, -0.0004085100000000 ] - [ 0.0005751700000000, 0.0001887700000000, -0.0000791500000000 ] - [ 0.0005159600000000, -0.0016548200000000, 0.0001754600000000 ] - [ -0.0004720900000000, -0.0004372200000000, 0.0007737500000000 ] - [ 0.0001932600000000, -0.0005069900000000, -0.0005305800000000 ] - [ 0.0003213400000000, 0.0006739400000000, -0.0006634300000000 ] - [ -0.0003677400000000, 0.0009111800000000, 0.0004091600000000 ] - [ -0.0003300900000000, 0.0003304900000000, 0.0004791100000000 ] - [ -0.0000166200000000, 0.0002787200000000, -0.0006965900000000 ] - [ -0.0001757600000000, -0.0002446600000000, -0.0003461300000000 ] - [ 0.0002636600000000, 0.0001599800000000, 0.0004338600000000 ] - [ 0.0008356800000000, -0.0001092200000000, -0.0004078300000000 ] - [ -0.0004002500000000, -0.0004721900000000, 0.0006645600000000 ] - [ -0.0003690700000000, 0.0003082100000000, 0.0007274300000000 ] - [ 0.0002628200000000, 0.0003958200000000, -0.0010235900000000 ] - [ -0.0002157200000000, -0.0000219600000000, 0.0000320500000000 ] - [ 0.0003526500000000, 0.0000526400000000, 0.0001335400000000 ] - [ -0.0001087000000000, -0.0001134500000000, -0.0000295000000000 ] - [ 0.0001338900000000, -0.0000660600000000, 0.0000288400000000 ] - [ -0.0011974100000000, 0.0013468700000000, 0.0008042500000000 ] - [ 0.0002109500000000, 0.0002379600000000, -0.0001993700000000 ] - [ 0.0000190700000000, -0.0004304600000000, 0.0000960000000000 ] - [ -0.0001417400000000, -0.0002936200000000, 0.0000188400000000 ] - [ -0.0011631600000000, 0.0016405100000000, 0.0006648400000000 ] - [ -0.0004322100000000, 0.0002813200000000, -0.0002458500000000 ] - [ -0.0002666600000000, -0.0007159100000000, -0.0002908300000000 ] - [ 0.0003562700000000, -0.0006572000000000, 0.0004376400000000 ] - [ 0.0005282700000000, -0.0012022000000000, 0.0012171400000000 ] - [ -0.0000104600000000, -0.0004257600000000, -0.0002579400000000 ] - [ -0.0005950500000000, 0.0001992400000000, -0.0002047300000000 ] - [ 0.0004600000000000, 0.0009918000000000, 0.0012664800000000 ] - [ 0.0380826700000000, -0.0516166500000000, -0.0023215800000000 ] - [ 0.0000330100000000, 0.0003646500000000, -0.0002517100000000 ] - [ 0.0000580200000000, -0.0004477700000000, -0.0001949400000000 ] - [ -0.0001536200000000, -0.0002470700000000, 0.0002695700000000 ] - [ -0.0270622900000000, 0.0774102600000000, 0.0082228300000000 ] - [ -0.0002708000000000, -0.0001001000000000, -0.0001617800000000 ] - [ -0.0003078100000000, 0.0000400900000000, -0.0001212500000000 ] - [ 0.0003465500000000, 0.0000144900000000, 0.0001855300000000 ] - [ -0.0024570900000000, 0.0010199100000000, 0.0063384800000000 ] - [ 0.0000292700000000, 0.0000517000000000, -0.0002450100000000 ] - [ 0.0000516600000000, -0.0001735900000000, -0.0003005900000000 ] - [ -0.0001986300000000, -0.0005308000000000, 0.0013482100000000 ] - [ 0.0033329400000000, -0.0018298700000000, 0.0061004400000000 ] - [ 0.0001082700000000, -0.0002787300000000, -0.0001577500000000 ] - [ 0.0000156200000000, 0.0001723800000000, -0.0002077100000000 ] - [ -0.0001544500000000, 0.0002829300000000, 0.0003630500000000 ] - [ -0.0048716600000000, -0.0033138200000000, -0.0112161500000000 ] - [ -0.0000861300000000, -0.0002919300000000, -0.0006335100000000 ] - [ -0.0000766900000000, 0.0002166900000000, -0.0005635600000000 ] - [ 0.0001322800000000, 0.0003350000000000, 0.0010298900000000 ] - [ 0.0000669000000000, -0.0001420400000000, 0.0004215300000000 ] - [ -0.0001086200000000, -0.0005307100000000, 0.0008509000000000 ] - [ 0.0003637100000000, -0.0002654800000000, -0.0000356100000000 ] - [ -0.0000529000000000, 0.0000534700000000, 0.0000075700000000 ] - [ -0.0075491500000000, -0.0075050200000000, 0.0013087300000000 ] - [ 0.0004432100000000, 0.0003623100000000, -0.0005285600000000 ] - [ 0.0004878600000000, -0.0001104900000000, -0.0002674700000000 ] - [ -0.0007104300000000, -0.0002278900000000, 0.0001188500000000 ]- atom: 53 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0001291500000000, 0.0000004000000000, -0.0001161500000000 ] - [ -0.0003373200000000, 0.0002167200000000, 0.0000152300000000 ] - [ -0.0001729200000000, -0.0001858500000000, 0.0000679200000000 ] - [ 0.0004675900000000, 0.0021764400000000, -0.0005031200000000 ] - [ -0.0002272300000000, 0.0008729600000000, 0.0015524400000000 ] - [ 0.0004435700000000, 0.0000963100000000, -0.0007785800000000 ] - [ 0.0001231200000000, -0.0001305400000000, -0.0006950500000000 ] - [ -0.0002819800000000, 0.0004376200000000, 0.0011362800000000 ] - [ -0.0025426900000000, 0.0050026500000000, -0.0005023600000000 ] - [ -0.0004559100000000, -0.0002076700000000, 0.0000539200000000 ] - [ -0.0000041200000000, 0.0006138000000000, 0.0000408700000000 ] - [ 0.0005728700000000, 0.0000688300000000, 0.0002415800000000 ] - [ 0.0027746400000000, 0.0153278900000000, 0.0794065800000000 ] - [ 0.0000067300000000, 0.0003685900000000, -0.0003749400000000 ] - [ 0.0000756100000000, -0.0003551500000000, -0.0003180800000000 ] - [ 0.0001032100000000, -0.0005407400000000, 0.0001113000000000 ] - [ -0.0008399100000000, 0.0000109900000000, 0.0000643600000000 ] - [ 0.0005383400000000, -0.0005216000000000, -0.0001226700000000 ] - [ 0.0006132900000000, 0.0001828300000000, -0.0000499800000000 ] - [ -0.0009352600000000, 0.0017649200000000, 0.0001691800000000 ] - [ -0.0002366700000000, -0.0005731500000000, 0.0007172800000000 ] - [ 0.0002400700000000, -0.0007032200000000, -0.0006427300000000 ] - [ 0.0003426500000000, 0.0006962000000000, -0.0005911100000000 ] - [ -0.0004405300000000, 0.0005070300000000, 0.0007577500000000 ] - [ -0.0000498100000000, 0.0000979700000000, 0.0003532400000000 ] - [ -0.0000865500000000, 0.0000510500000000, -0.0003018000000000 ] - [ -0.0000948100000000, -0.0002287800000000, -0.0004066600000000 ] - [ -0.0001668800000000, -0.0010046200000000, -0.0000885200000000 ] - [ 0.0002746600000000, -0.0006994300000000, -0.0005930100000000 ] - [ -0.0004556800000000, -0.0004470600000000, 0.0005525200000000 ] - [ -0.0004141200000000, 0.0004322400000000, 0.0005156800000000 ] - [ 0.0006343600000000, 0.0003810300000000, -0.0000811300000000 ] - [ -0.0000556900000000, 0.0000567200000000, -0.0000631400000000 ] - [ 0.0001207300000000, -0.0001234800000000, 0.0002405400000000 ] - [ -0.0001394300000000, -0.0002261600000000, -0.0000340800000000 ] - [ 0.0002521400000000, 0.0000189600000000, 0.0000406500000000 ] - [ -0.0016482800000000, -0.0004639100000000, -0.0012105500000000 ] - [ 0.0001462900000000, 0.0004052900000000, 0.0000849100000000 ] - [ 0.0001537000000000, -0.0004779500000000, -0.0000189000000000 ] - [ -0.0003492500000000, -0.0005729800000000, -0.0001294100000000 ] - [ 0.0005770300000000, 0.0006694800000000, 0.0003667700000000 ] - [ -0.0002199500000000, 0.0002977500000000, -0.0003295800000000 ] - [ -0.0001634200000000, -0.0006116800000000, -0.0003817700000000 ] - [ 0.0000180800000000, -0.0005742400000000, 0.0000925200000000 ] - [ 0.0012199000000000, -0.0013361000000000, 0.0002912500000000 ] - [ -0.0000431900000000, -0.0003920400000000, -0.0003304100000000 ] - [ -0.0002078400000000, 0.0003228400000000, -0.0002969500000000 ] - [ 0.0004546100000000, 0.0004124600000000, 0.0019507000000000 ] - [ -0.0091212400000000, 0.0040147300000000, 0.0103509500000000 ] - [ 0.0002007600000000, 0.0003099500000000, -0.0002628800000000 ] - [ 0.0001128400000000, -0.0004360100000000, -0.0002228600000000 ] - [ -0.0002638300000000, -0.0001483500000000, 0.0000193700000000 ] - [ 0.0124251000000000, -0.0148303700000000, -0.1197676900000000 ] - [ -0.0002441400000000, -0.0001642900000000, -0.0001436300000000 ] - [ -0.0003023900000000, 0.0001169000000000, -0.0001126900000000 ] - [ 0.0001614400000000, 0.0001646700000000, 0.0004449400000000 ] - [ -0.0050104900000000, -0.0049010500000000, 0.0185988600000000 ] - [ 0.0000210200000000, 0.0000491800000000, -0.0002459000000000 ] - [ 0.0000129500000000, -0.0000122800000000, -0.0002954200000000 ] - [ -0.0003010700000000, -0.0025285100000000, 0.0042684900000000 ] - [ 0.0014523800000000, -0.0032433300000000, -0.0001189400000000 ] - [ 0.0001658400000000, -0.0002597600000000, -0.0000981100000000 ] - [ 0.0000088700000000, 0.0002169000000000, -0.0002616300000000 ] - [ -0.0001521900000000, 0.0002843500000000, 0.0003173900000000 ] - [ 0.0049410300000000, 0.0027600300000000, 0.0095804700000000 ] - [ -0.0000966600000000, -0.0002948300000000, -0.0006498200000000 ] - [ -0.0000299200000000, 0.0002504800000000, -0.0006216600000000 ] - [ 0.0003415200000000, 0.0003446700000000, 0.0004238900000000 ] - [ -0.0015807000000000, -0.0001227700000000, -0.0013116400000000 ] - [ -0.0005956600000000, -0.0011223900000000, 0.0006767300000000 ] - [ 0.0004562400000000, 0.0000245800000000, -0.0002475100000000 ] - [ 0.0001261800000000, 0.0000215500000000, -0.0001140700000000 ] - [ -0.0013236900000000, -0.0015649500000000, 0.0004422300000000 ] - [ 0.0003350200000000, 0.0003649200000000, -0.0004531000000000 ] - [ 0.0002349100000000, -0.0003426600000000, -0.0004035700000000 ] - [ -0.0016870400000000, -0.0000649600000000, 0.0003450300000000 ]- atom: 53 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ 0.0000895600000000, 0.0003646400000000, -0.0001117600000000 ] - [ 0.0001187700000000, 0.0001414500000000, 0.0002054600000000 ] - [ -0.0000461900000000, -0.0001721500000000, 0.0001597300000000 ] - [ -0.0002474500000000, -0.0024962100000000, 0.0002790400000000 ] - [ -0.0002866900000000, -0.0006247000000000, 0.0000681800000000 ] - [ 0.0000666700000000, 0.0001463900000000, -0.0008380200000000 ] - [ 0.0003845600000000, -0.0001116600000000, -0.0009193800000000 ] - [ -0.0002219100000000, -0.0006687500000000, 0.0004827800000000 ] - [ 0.0026897500000000, -0.0059230800000000, 0.0005331000000000 ] - [ 0.0003025600000000, -0.0007430000000000, -0.0001279300000000 ] - [ -0.0001504200000000, 0.0003371600000000, -0.0001155300000000 ] - [ -0.0004190500000000, 0.0008984000000000, -0.0001776300000000 ] - [ -0.0020639100000000, -0.0141474300000000, -0.0746010600000000 ] - [ 0.0000930800000000, 0.0003031100000000, -0.0003879300000000 ] - [ 0.0000257900000000, -0.0003178100000000, -0.0004410900000000 ] - [ -0.0002076800000000, -0.0001231300000000, 0.0006526400000000 ] - [ -0.0003511300000000, -0.0004521200000000, 0.0000773400000000 ] - [ 0.0006551000000000, 0.0000863900000000, -0.0000135300000000 ] - [ 0.0005799100000000, 0.0002549700000000, -0.0000874300000000 ] - [ -0.0002260900000000, -0.0013102000000000, 0.0000055700000000 ] - [ -0.0003294600000000, -0.0007557800000000, 0.0005424600000000 ] - [ 0.0003272100000000, -0.0006235600000000, -0.0006152200000000 ] - [ 0.0002235400000000, 0.0006295300000000, -0.0006680000000000 ] - [ -0.0001296200000000, 0.0008171600000000, 0.0004966700000000 ] - [ 0.0003086600000000, 0.0003006200000000, 0.0004168200000000 ] - [ -0.0001711100000000, 0.0003505300000000, -0.0004643100000000 ] - [ -0.0001637600000000, -0.0001712400000000, -0.0003655700000000 ] - [ 0.0004154700000000, 0.0005891600000000, 0.0008489900000000 ] - [ 0.0005456900000000, -0.0001526000000000, -0.0005196700000000 ] - [ -0.0003645600000000, -0.0004036200000000, 0.0005588700000000 ] - [ -0.0004064200000000, 0.0004181500000000, 0.0005956500000000 ] - [ 0.0001832600000000, 0.0004684100000000, -0.0010336700000000 ] - [ 0.0001480400000000, 0.0000234000000000, -0.0001117100000000 ] - [ -0.0002143100000000, 0.0002048600000000, -0.0000642600000000 ] - [ 0.0000498400000000, 0.0001443500000000, 0.0002114800000000 ] - [ -0.0001686200000000, -0.0000974200000000, -0.0002238800000000 ] - [ 0.0014264800000000, 0.0012850400000000, 0.0011848800000000 ] - [ 0.0000598400000000, 0.0004268000000000, -0.0000654300000000 ] - [ 0.0000559800000000, -0.0003542600000000, 0.0000395200000000 ] - [ 0.0001373200000000, -0.0002615700000000, 0.0001076800000000 ] - [ 0.0001054900000000, 0.0006604000000000, 0.0004852400000000 ] - [ -0.0004721800000000, 0.0010336400000000, -0.0005217500000000 ] - [ -0.0005285500000000, -0.0007185800000000, -0.0004712600000000 ] - [ 0.0006822500000000, -0.0007679500000000, 0.0007686800000000 ] - [ -0.0010531800000000, 0.0006730300000000, 0.0003648200000000 ] - [ -0.0000963100000000, -0.0002629400000000, -0.0003186200000000 ] - [ 0.0000659200000000, 0.0003316300000000, -0.0003541600000000 ] - [ -0.0003338600000000, 0.0002420200000000, -0.0013442000000000 ] - [ 0.0089538400000000, -0.0033511900000000, -0.0098880000000000 ] - [ 0.0001192200000000, 0.0004428900000000, -0.0001583400000000 ] - [ 0.0002072900000000, -0.0003155900000000, -0.0001977700000000 ] - [ -0.0000569300000000, -0.0006017000000000, 0.0003994800000000 ] - [ -0.0126199100000000, 0.0141204900000000, 0.1157686700000000 ] - [ -0.0003688100000000, -0.0000836000000000, -0.0001135100000000 ] - [ -0.0003097700000000, 0.0001310800000000, -0.0001444100000000 ] - [ 0.0004523900000000, 0.0000763300000000, -0.0001936500000000 ] - [ 0.0049362100000000, 0.0049040600000000, -0.0177136500000000 ] - [ -0.0000409500000000, 0.0000205500000000, -0.0003235500000000 ] - [ -0.0000307600000000, -0.0000570900000000, -0.0002740500000000 ] - [ 0.0003179200000000, 0.0025187600000000, -0.0037952100000000 ] - [ -0.0017142200000000, 0.0026831900000000, 0.0003834400000000 ] - [ 0.0000683500000000, -0.0002647000000000, -0.0001669700000000 ] - [ 0.0002211300000000, 0.0003095900000000, -0.0000055600000000 ] - [ -0.0000809200000000, 0.0002388500000000, -0.0000551000000000 ] - [ -0.0047274900000000, -0.0032811100000000, -0.0082223500000000 ] - [ -0.0001054600000000, -0.0002602800000000, -0.0006747700000000 ] - [ -0.0001721800000000, 0.0003056000000000, -0.0007029300000000 ] - [ -0.0001457800000000, 0.0002083700000000, 0.0009003000000000 ] - [ 0.0009462100000000, 0.0002640300000000, 0.0012942300000000 ] - [ 0.0012403400000000, 0.0012673900000000, -0.0006782800000000 ] - [ 0.0001767000000000, -0.0001669100000000, 0.0002644800000000 ] - [ -0.0007600000000000, -0.0001628200000000, 0.0001011500000000 ] - [ 0.0005974900000000, 0.0019719400000000, 0.0003500000000000 ] - [ 0.0003620200000000, 0.0000664500000000, -0.0003299500000000 ] - [ 0.0004626100000000, -0.0000914800000000, -0.0003784700000000 ] - [ 0.0009832200000000, -0.0003645700000000, 0.0004321500000000 ]- atom: 57 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0002024800000000, -0.0001074600000000, -0.0004032400000000 ] - [ -0.0003115000000000, 0.0000295300000000, 0.0002593200000000 ] - [ -0.0000742100000000, -0.0001646700000000, 0.0000220600000000 ] - [ 0.0010458700000000, 0.0011217000000000, 0.0026185800000000 ] - [ -0.0003589300000000, -0.0004437600000000, 0.0010956900000000 ] - [ 0.0000724100000000, 0.0001171900000000, -0.0008544400000000 ] - [ 0.0005641200000000, -0.0000383300000000, -0.0008819500000000 ] - [ -0.0003335400000000, -0.0000101200000000, 0.0009618000000000 ] - [ 0.0040656500000000, -0.0028877400000000, 0.0037373500000000 ] - [ -0.0000114600000000, -0.0005118300000000, -0.0000218700000000 ] - [ 0.0005472800000000, 0.0004270200000000, -0.0007220500000000 ] - [ -0.0000710400000000, 0.0003599500000000, 0.0000936000000000 ] - [ 0.0333923200000000, 0.0255124100000000, -0.0262803800000000 ] - [ 0.0000197200000000, 0.0003462900000000, -0.0004219200000000 ] - [ 0.0002227800000000, -0.0002911400000000, -0.0003147700000000 ] - [ -0.0003158700000000, -0.0003637400000000, 0.0003271700000000 ] - [ -0.0005808400000000, -0.0002837600000000, 0.0000009000000000 ] - [ 0.0006696000000000, -0.0001450800000000, -0.0001421900000000 ] - [ 0.0006426800000000, 0.0000075900000000, -0.0000857000000000 ] - [ -0.0014829200000000, -0.0005637700000000, -0.0003362200000000 ] - [ -0.0001991800000000, -0.0003764400000000, 0.0007205500000000 ] - [ 0.0002955400000000, -0.0009568400000000, -0.0003168100000000 ] - [ 0.0002421900000000, 0.0006891300000000, -0.0006956300000000 ] - [ -0.0018849100000000, -0.0002680200000000, 0.0002347300000000 ] - [ 0.0005183700000000, 0.0005189600000000, 0.0006942100000000 ] - [ 0.0000529200000000, 0.0003222800000000, -0.0004504200000000 ] - [ -0.0001782800000000, -0.0003056300000000, -0.0002568800000000 ] - [ 0.0001010400000000, -0.0004077700000000, 0.0002103500000000 ] - [ 0.0009782100000000, -0.0005965100000000, -0.0008775400000000 ] - [ -0.0003752400000000, -0.0003589800000000, 0.0006421700000000 ] - [ -0.0003817000000000, 0.0002148400000000, -0.0000974800000000 ] - [ 0.0003915900000000, 0.0004724000000000, -0.0003866000000000 ] - [ -0.0003500800000000, -0.0009706100000000, -0.0019613100000000 ] - [ -0.0000672600000000, 0.0001126100000000, 0.0001651300000000 ] - [ -0.0000020800000000, 0.0000181100000000, 0.0001273900000000 ] - [ 0.0003405000000000, -0.0000771700000000, 0.0002283300000000 ] - [ -0.0005315300000000, -0.0001234800000000, 0.0015811200000000 ] - [ 0.0001160500000000, 0.0004684700000000, -0.0000786000000000 ] - [ 0.0000107600000000, -0.0005796900000000, -0.0000358500000000 ] - [ -0.0001664200000000, -0.0004075000000000, 0.0000103400000000 ] - [ -0.0010242400000000, 0.0040238500000000, 0.0025331900000000 ] - [ -0.0003533400000000, 0.0006956600000000, -0.0004199500000000 ] - [ 0.0001453100000000, 0.0025066200000000, -0.0002950000000000 ] - [ 0.0002566500000000, -0.0007629800000000, 0.0003676700000000 ] - [ 0.0374049100000000, -0.0379186300000000, -0.0004492500000000 ] - [ -0.0000812600000000, -0.0002937400000000, -0.0003133300000000 ] - [ -0.0001228300000000, 0.0003172400000000, -0.0003514300000000 ] - [ 0.0000175700000000, 0.0004494400000000, 0.0002835900000000 ] - [ 0.0014442200000000, 0.0000505600000000, -0.0005478300000000 ] - [ 0.0000664000000000, 0.0003379800000000, -0.0003032600000000 ] - [ 0.0004726500000000, 0.0001397100000000, -0.0002512700000000 ] - [ 0.0003933900000000, -0.0007863300000000, 0.0000985000000000 ] - [ -0.0004749500000000, 0.0023168700000000, -0.0051094300000000 ] - [ -0.0003173400000000, -0.0000852600000000, -0.0001004800000000 ] - [ -0.0003677900000000, 0.0000625000000000, -0.0001189000000000 ] - [ 0.0003517300000000, -0.0000824700000000, -0.0001830500000000 ] - [ -0.0971875200000000, 0.0087884000000000, 0.0276023600000000 ] - [ 0.0000101400000000, 0.0000150100000000, -0.0002714500000000 ] - [ -0.0000225200000000, -0.0000837900000000, -0.0002839300000000 ] - [ 0.0001793200000000, 0.0001197700000000, 0.0000010900000000 ] - [ 0.0110781100000000, -0.0055613900000000, -0.0037603400000000 ] - [ 0.0001387100000000, -0.0002947200000000, -0.0000920600000000 ] - [ 0.0000403000000000, 0.0003096500000000, -0.0001693100000000 ] - [ -0.0000402000000000, 0.0003602800000000, 0.0001406900000000 ] - [ 0.0052600500000000, 0.0071760500000000, -0.0022711200000000 ] - [ -0.0001302500000000, -0.0002930000000000, -0.0006540600000000 ] - [ -0.0001561700000000, 0.0003296600000000, -0.0007875500000000 ] - [ 0.0000042200000000, 0.0003045400000000, 0.0006477300000000 ] - [ -0.0000495800000000, -0.0000227200000000, -0.0004440400000000 ] - [ 0.0017714700000000, -0.0009761600000000, 0.0005489900000000 ] - [ 0.0003776800000000, -0.0001605200000000, 0.0000349000000000 ] - [ 0.0010155500000000, 0.0002265100000000, -0.0001113200000000 ] - [ -0.0008731900000000, 0.0005956200000000, 0.0004395800000000 ] - [ 0.0004035600000000, 0.0002395100000000, -0.0005256400000000 ] - [ 0.0001395700000000, -0.0001893200000000, -0.0003986200000000 ] - [ 0.0034145300000000, -0.0013528300000000, 0.0074054100000000 ]- atom: 57 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ 0.0000164500000000, 0.0004758100000000, 0.0001808300000000 ] - [ 0.0000916500000000, 0.0003238000000000, -0.0000309500000000 ] - [ -0.0001426700000000, -0.0001957700000000, 0.0002060200000000 ] - [ -0.0007808600000000, -0.0014130700000000, -0.0027520700000000 ] - [ -0.0001166700000000, 0.0007327200000000, 0.0004999700000000 ] - [ 0.0004309100000000, 0.0001248800000000, -0.0007694000000000 ] - [ -0.0000614500000000, -0.0002076200000000, -0.0007359900000000 ] - [ -0.0001739600000000, -0.0002153200000000, 0.0006642000000000 ] - [ -0.0039993500000000, 0.0020126900000000, -0.0035684500000000 ] - [ -0.0001467400000000, -0.0004387000000000, -0.0000499900000000 ] - [ -0.0006995900000000, 0.0005188800000000, 0.0006592800000000 ] - [ 0.0002446700000000, 0.0005825300000000, -0.0000210000000000 ] - [ -0.0321509000000000, -0.0236593600000000, 0.0256124700000000 ] - [ 0.0000801400000000, 0.0003259500000000, -0.0003391800000000 ] - [ -0.0001103400000000, -0.0003804900000000, -0.0004423500000000 ] - [ 0.0002250000000000, -0.0003149900000000, 0.0004298400000000 ] - [ -0.0006132000000000, -0.0001528200000000, 0.0001365600000000 ] - [ 0.0005210900000000, -0.0002917000000000, 0.0000041700000000 ] - [ 0.0005510300000000, 0.0004301100000000, -0.0000515000000000 ] - [ 0.0002887400000000, 0.0009699400000000, 0.0004800600000000 ] - [ -0.0003783100000000, -0.0009533000000000, 0.0005230200000000 ] - [ 0.0002749800000000, -0.0003666300000000, -0.0009381300000000 ] - [ 0.0003253400000000, 0.0006382000000000, -0.0005620200000000 ] - [ 0.0012715200000000, 0.0015691000000000, 0.0010108900000000 ] - [ -0.0002764500000000, -0.0001327100000000, 0.0000690800000000 ] - [ -0.0003085500000000, 0.0000793500000000, -0.0003177200000000 ] - [ -0.0000806400000000, -0.0000935600000000, -0.0005148600000000 ] - [ 0.0001506100000000, -0.0000001300000000, 0.0005560600000000 ] - [ -0.0001481900000000, -0.0002683200000000, -0.0002408200000000 ] - [ -0.0004429600000000, -0.0004881600000000, 0.0004741300000000 ] - [ -0.0004341800000000, 0.0006234900000000, 0.0012037700000000 ] - [ 0.0004269400000000, 0.0003759400000000, -0.0007363400000000 ] - [ 0.0004260900000000, 0.0010551400000000, 0.0018060500000000 ] - [ -0.0000288000000000, -0.0000285900000000, 0.0000136800000000 ] - [ -0.0000884100000000, -0.0000981600000000, 0.0000545000000000 ] - [ -0.0002525000000000, -0.0000053100000000, -0.0003837900000000 ] - [ 0.0002901900000000, 0.0009621700000000, -0.0017058200000000 ] - [ 0.0000942800000000, 0.0003651900000000, 0.0001038300000000 ] - [ 0.0002050700000000, -0.0002549600000000, 0.0000604200000000 ] - [ -0.0000448600000000, -0.0004264800000000, -0.0000304800000000 ] - [ 0.0017506200000000, -0.0027265200000000, -0.0016873400000000 ] - [ -0.0003383500000000, 0.0006402900000000, -0.0004317900000000 ] - [ -0.0008278900000000, -0.0038779300000000, -0.0005641800000000 ] - [ 0.0004301000000000, -0.0005749100000000, 0.0004730900000000 ] - [ -0.0386551900000000, 0.0388222600000000, 0.0010243900000000 ] - [ -0.0000578100000000, -0.0003618200000000, -0.0003381400000000 ] - [ -0.0000191900000000, 0.0003389000000000, -0.0002979800000000 ] - [ 0.0001127000000000, 0.0002102700000000, 0.0003770900000000 ] - [ -0.0017649500000000, 0.0007046000000000, 0.0009804800000000 ] - [ 0.0002555300000000, 0.0004132400000000, -0.0001151300000000 ] - [ -0.0001590000000000, -0.0008993600000000, -0.0001748800000000 ] - [ -0.0007501900000000, 0.0000485100000000, 0.0003318100000000 ] - [ 0.0010409800000000, -0.0025852200000000, 0.0053952800000000 ] - [ -0.0002943900000000, -0.0001628200000000, -0.0001587500000000 ] - [ -0.0002460300000000, 0.0001858900000000, -0.0001337900000000 ] - [ 0.0002477700000000, 0.0003179400000000, 0.0004053700000000 ] - [ 0.0972488300000000, -0.0114134400000000, -0.0256705100000000 ] - [ -0.0000293000000000, 0.0000559300000000, -0.0002980300000000 ] - [ 0.0000037000000000, 0.0000141400000000, -0.0002874500000000 ] - [ -0.0001594800000000, -0.0001963600000000, 0.0005670000000000 ] - [ -0.0111877300000000, 0.0049565700000000, 0.0039513400000000 ] - [ 0.0000946700000000, -0.0002283300000000, -0.0001743900000000 ] - [ 0.0001796900000000, 0.0002141100000000, -0.0001011800000000 ] - [ -0.0001991400000000, 0.0001607300000000, 0.0001252000000000 ] - [ -0.0051012600000000, -0.0077232400000000, 0.0035633700000000 ] - [ -0.0000726800000000, -0.0002613000000000, -0.0006696700000000 ] - [ -0.0000453500000000, 0.0002241200000000, -0.0005355700000000 ] - [ 0.0001942500000000, 0.0002486600000000, 0.0006714200000000 ] - [ -0.0005951900000000, 0.0001561100000000, 0.0004455300000000 ] - [ -0.0011537500000000, 0.0011263200000000, -0.0005339300000000 ] - [ 0.0002545000000000, 0.0000194300000000, -0.0000264700000000 ] - [ -0.0015921700000000, -0.0003158100000000, 0.0000866800000000 ] - [ 0.0001801700000000, -0.0001537500000000, 0.0003279700000000 ] - [ 0.0003031400000000, 0.0001951900000000, -0.0002626600000000 ] - [ 0.0005651800000000, -0.0002388500000000, -0.0003788700000000 ] - [ -0.0040478800000000, 0.0008866900000000, -0.0064432900000000 ]- atom: 57 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0000834700000000, 0.0006003200000000, 0.0001722200000000 ] - [ -0.0003715200000000, -0.0000179500000000, 0.0003340600000000 ] - [ -0.0001770000000000, -0.0002414100000000, 0.0000503900000000 ] - [ -0.0005615700000000, 0.0014165200000000, -0.0000754900000000 ] - [ 0.0002663000000000, 0.0010978000000000, 0.0004638500000000 ] - [ 0.0003137300000000, 0.0000862100000000, -0.0008340300000000 ] - [ 0.0003552200000000, -0.0000930300000000, -0.0010161200000000 ] - [ -0.0002315700000000, -0.0000772200000000, 0.0007761200000000 ] - [ -0.0033096900000000, 0.0016848000000000, -0.0030615300000000 ] - [ -0.0001700900000000, -0.0005031700000000, -0.0001263900000000 ] - [ 0.0003892200000000, 0.0006981200000000, -0.0002747200000000 ] - [ -0.0004270100000000, 0.0008750800000000, 0.0000872000000000 ] - [ 0.0187807100000000, 0.0281171700000000, -0.0176801600000000 ] - [ 0.0000368200000000, 0.0003571300000000, -0.0003409700000000 ] - [ 0.0000823000000000, -0.0003510700000000, -0.0003812800000000 ] - [ -0.0004884500000000, 0.0001738400000000, 0.0004154800000000 ] - [ -0.0005147700000000, -0.0002753900000000, -0.0000755800000000 ] - [ 0.0007122500000000, -0.0001164600000000, -0.0001330300000000 ] - [ 0.0005233000000000, 0.0002853600000000, -0.0002560700000000 ] - [ -0.0015150100000000, -0.0004802500000000, -0.0007225600000000 ] - [ -0.0001127000000000, -0.0008513500000000, 0.0006171900000000 ] - [ 0.0003197200000000, -0.0005994900000000, -0.0004687200000000 ] - [ 0.0002920900000000, 0.0006741800000000, -0.0005838500000000 ] - [ -0.0000275600000000, 0.0006797700000000, 0.0007720900000000 ] - [ 0.0000756900000000, -0.0003481700000000, -0.0000163800000000 ] - [ -0.0002738500000000, 0.0003186800000000, -0.0004358300000000 ] - [ -0.0001772800000000, -0.0002601300000000, -0.0002571000000000 ] - [ 0.0001261500000000, -0.0005025700000000, 0.0004281800000000 ] - [ 0.0003230400000000, -0.0005303600000000, -0.0002834000000000 ] - [ -0.0003688600000000, -0.0003816100000000, 0.0005212200000000 ] - [ -0.0005108400000000, 0.0005725000000000, 0.0001990200000000 ] - [ 0.0005039300000000, 0.0003734900000000, -0.0002689000000000 ] - [ 0.0001188100000000, 0.0001588300000000, 0.0000949300000000 ] - [ -0.0001780700000000, 0.0004361400000000, 0.0004425900000000 ] - [ 0.0000790800000000, 0.0002326200000000, 0.0002159300000000 ] - [ 0.0003100100000000, -0.0000598400000000, -0.0004469300000000 ] - [ -0.0006811500000000, -0.0006580100000000, -0.0005987800000000 ] - [ 0.0000399200000000, 0.0004571900000000, 0.0002106600000000 ] - [ 0.0001869900000000, -0.0004406400000000, 0.0001918100000000 ] - [ -0.0000949000000000, -0.0005166800000000, -0.0001174400000000 ] - [ 0.0005433800000000, -0.0008476700000000, -0.0004796300000000 ] - [ -0.0003614400000000, 0.0006500100000000, -0.0005048300000000 ] - [ 0.0011777800000000, 0.0025367300000000, -0.0013740800000000 ] - [ 0.0004204700000000, -0.0007062400000000, 0.0006136000000000 ] - [ -0.0306347400000000, 0.0448051600000000, -0.0026761300000000 ] - [ -0.0000704700000000, -0.0003303800000000, -0.0003575800000000 ] - [ 0.0000378600000000, 0.0003280800000000, -0.0003551300000000 ] - [ 0.0003868900000000, 0.0001878600000000, 0.0001813800000000 ] - [ -0.0006063800000000, -0.0003479100000000, 0.0014749300000000 ] - [ 0.0003705800000000, 0.0003005800000000, -0.0000310800000000 ] - [ 0.0003930300000000, -0.0000923700000000, -0.0002375500000000 ] - [ 0.0003988500000000, -0.0007619700000000, -0.0000482900000000 ] - [ 0.0025918400000000, -0.0011038900000000, -0.0043444600000000 ] - [ -0.0002950600000000, -0.0001406300000000, -0.0001405400000000 ] - [ -0.0003539400000000, 0.0002627800000000, -0.0001171900000000 ] - [ 0.0010020100000000, 0.0006115900000000, 0.0029111600000000 ] - [ 0.0104094300000000, -0.0939662700000000, 0.0281651800000000 ] - [ 0.0000106300000000, 0.0000621300000000, -0.0002774200000000 ] - [ -0.0000584300000000, 0.0001632000000000, -0.0002692500000000 ] - [ -0.0001495400000000, 0.0001800600000000, 0.0005016200000000 ] - [ -0.0072930000000000, -0.0009075700000000, 0.0015368900000000 ] - [ 0.0001408000000000, -0.0002484000000000, -0.0001295800000000 ] - [ 0.0001197100000000, 0.0003073600000000, -0.0002091500000000 ] - [ -0.0001944900000000, 0.0001062500000000, -0.0000747000000000 ] - [ 0.0106902100000000, 0.0133824000000000, -0.0037926100000000 ] - [ -0.0000896800000000, -0.0002965500000000, -0.0005961800000000 ] - [ -0.0001302600000000, 0.0003862300000000, -0.0007133200000000 ] - [ 0.0001849200000000, 0.0002787700000000, 0.0005647500000000 ] - [ -0.0006016000000000, 0.0002021100000000, 0.0000598000000000 ] - [ 0.0010606400000000, 0.0042501700000000, 0.0039713100000000 ] - [ 0.0003751900000000, -0.0000939100000000, -0.0000243900000000 ] - [ -0.0010319300000000, -0.0015623100000000, 0.0000876200000000 ] - [ -0.0006805300000000, 0.0002427100000000, 0.0011993200000000 ] - [ 0.0003200900000000, 0.0001261300000000, -0.0003817300000000 ] - [ 0.0000191400000000, -0.0002838200000000, -0.0006475000000000 ] - [ -0.0016619100000000, 0.0003285800000000, -0.0010229200000000 ]- atom: 57 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0003004900000000, -0.0002439000000000, -0.0004013700000000 ] - [ 0.0001511000000000, 0.0003755800000000, -0.0001081800000000 ] - [ -0.0000428400000000, -0.0001162000000000, 0.0001783600000000 ] - [ 0.0007928500000000, -0.0017820700000000, -0.0001647600000000 ] - [ -0.0007790100000000, -0.0008527500000000, 0.0011512900000000 ] - [ 0.0001949700000000, 0.0001564400000000, -0.0007822600000000 ] - [ 0.0001472000000000, -0.0001469100000000, -0.0005995600000000 ] - [ -0.0002777600000000, -0.0001661300000000, 0.0008421500000000 ] - [ 0.0034373400000000, -0.0026209500000000, 0.0031493000000000 ] - [ 0.0000168300000000, -0.0004468000000000, 0.0000545900000000 ] - [ -0.0005517200000000, 0.0002395900000000, 0.0002048800000000 ] - [ 0.0005909000000000, 0.0000728500000000, -0.0000132700000000 ] - [ -0.0183111700000000, -0.0272894000000000, 0.0178963800000000 ] - [ 0.0000626500000000, 0.0003141900000000, -0.0004214300000000 ] - [ 0.0000175100000000, -0.0003206900000000, -0.0003790800000000 ] - [ 0.0003808900000000, -0.0008407600000000, 0.0003471400000000 ] - [ -0.0006776100000000, -0.0001617600000000, 0.0002126800000000 ] - [ 0.0004817800000000, -0.0003191800000000, -0.0000067500000000 ] - [ 0.0006697100000000, 0.0001527500000000, 0.0001207600000000 ] - [ 0.0003226100000000, 0.0009218200000000, 0.0008509100000000 ] - [ -0.0004516500000000, -0.0004768400000000, 0.0006450700000000 ] - [ 0.0002421400000000, -0.0007400200000000, -0.0007938300000000 ] - [ 0.0002738000000000, 0.0006523600000000, -0.0006759900000000 ] - [ -0.0005346100000000, 0.0006531200000000, 0.0004832300000000 ] - [ 0.0001843600000000, 0.0007499400000000, 0.0007895000000000 ] - [ 0.0000176400000000, 0.0000795000000000, -0.0003378900000000 ] - [ -0.0000795000000000, -0.0001375900000000, -0.0005168800000000 ] - [ 0.0001345900000000, 0.0001031400000000, 0.0003432800000000 ] - [ 0.0004981400000000, -0.0003191200000000, -0.0008257700000000 ] - [ -0.0004522700000000, -0.0004696300000000, 0.0005915100000000 ] - [ -0.0003050500000000, 0.0002986600000000, 0.0009198200000000 ] - [ 0.0003153200000000, 0.0004760800000000, -0.0008447500000000 ] - [ -0.0000244500000000, -0.0000772300000000, -0.0002746400000000 ] - [ 0.0000905100000000, -0.0003603100000000, -0.0002672400000000 ] - [ -0.0001780800000000, -0.0003271400000000, -0.0000334400000000 ] - [ -0.0002172300000000, -0.0000223000000000, 0.0002684600000000 ] - [ 0.0004501500000000, 0.0014922700000000, 0.0005656500000000 ] - [ 0.0001683500000000, 0.0003748400000000, -0.0001935300000000 ] - [ 0.0000219600000000, -0.0003932300000000, -0.0001728500000000 ] - [ -0.0001130400000000, -0.0003161100000000, 0.0000949100000000 ] - [ 0.0001525400000000, 0.0021813600000000, 0.0013476900000000 ] - [ -0.0003324100000000, 0.0006855100000000, -0.0003469700000000 ] - [ -0.0019072500000000, -0.0039232900000000, 0.0005475200000000 ] - [ 0.0002735200000000, -0.0006291400000000, 0.0002407900000000 ] - [ 0.0295125800000000, -0.0445282200000000, 0.0030946500000000 ] - [ -0.0000687400000000, -0.0003245800000000, -0.0002923800000000 ] - [ -0.0001787400000000, 0.0003252400000000, -0.0002933600000000 ] - [ -0.0002498400000000, 0.0004684400000000, 0.0004726500000000 ] - [ 0.0002898700000000, 0.0011020200000000, -0.0010418100000000 ] - [ -0.0000543200000000, 0.0004530400000000, -0.0003926300000000 ] - [ -0.0000777000000000, -0.0006663300000000, -0.0001844200000000 ] - [ -0.0007340000000000, 0.0000124200000000, 0.0004665100000000 ] - [ -0.0020011500000000, 0.0008249500000000, 0.0046248700000000 ] - [ -0.0003182200000000, -0.0001075800000000, -0.0001166700000000 ] - [ -0.0002577000000000, -0.0000116200000000, -0.0001396900000000 ] - [ -0.0003833100000000, -0.0003669500000000, -0.0026239300000000 ] - [ -0.0096399200000000, 0.0928465600000000, -0.0267202900000000 ] - [ -0.0000302000000000, 0.0000079900000000, -0.0002916600000000 ] - [ 0.0000397600000000, -0.0002335200000000, -0.0003001300000000 ] - [ 0.0001677200000000, -0.0002500300000000, 0.0000745700000000 ] - [ 0.0069793900000000, 0.0004649800000000, -0.0012262200000000 ] - [ 0.0000938300000000, -0.0002754800000000, -0.0001354200000000 ] - [ 0.0001131000000000, 0.0002181400000000, -0.0000566200000000 ] - [ -0.0000395900000000, 0.0004175300000000, 0.0003383400000000 ] - [ -0.0103229000000000, -0.0137238900000000, 0.0050619200000000 ] - [ -0.0001110400000000, -0.0002587300000000, -0.0007284700000000 ] - [ -0.0000711900000000, 0.0001691000000000, -0.0006100000000000 ] - [ 0.0000155400000000, 0.0002766200000000, 0.0007573500000000 ] - [ -0.0000317700000000, -0.0000623600000000, -0.0000773300000000 ] - [ -0.0004319600000000, -0.0042357400000000, -0.0040823800000000 ] - [ 0.0002578800000000, -0.0000424200000000, 0.0000368600000000 ] - [ 0.0004163500000000, 0.0014214800000000, -0.0000981000000000 ] - [ -0.0000175700000000, 0.0001956800000000, -0.0004104200000000 ] - [ 0.0003762300000000, 0.0003041800000000, -0.0004009200000000 ] - [ 0.0006770700000000, -0.0001502900000000, -0.0001376800000000 ] - [ 0.0009263200000000, -0.0007511300000000, 0.0017473900000000 ]- atom: 57 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0002073900000000, -0.0001560700000000, -0.0003304700000000 ] - [ -0.0000713500000000, 0.0001742000000000, 0.0002573600000000 ] - [ -0.0000895500000000, -0.0001500000000000, 0.0000431900000000 ] - [ -0.0001359900000000, -0.0016787800000000, -0.0017633800000000 ] - [ -0.0005946700000000, -0.0013355100000000, 0.0012099500000000 ] - [ 0.0004388000000000, 0.0001184800000000, -0.0008267100000000 ] - [ 0.0001834800000000, -0.0001563000000000, -0.0009916300000000 ] - [ -0.0003274600000000, -0.0002418100000000, 0.0006621900000000 ] - [ 0.0056882800000000, -0.0063021800000000, -0.0017864900000000 ] - [ -0.0001507600000000, -0.0004931300000000, -0.0001645400000000 ] - [ -0.0005825000000000, 0.0006707400000000, 0.0010322200000000 ] - [ 0.0000588800000000, 0.0004327200000000, -0.0001973100000000 ] - [ -0.0290831200000000, -0.0256905500000000, 0.0362996900000000 ] - [ 0.0000727400000000, 0.0003415400000000, -0.0004197800000000 ] - [ -0.0000358900000000, -0.0003439100000000, -0.0003676300000000 ] - [ -0.0004984800000000, 0.0000800000000000, -0.0002329100000000 ] - [ -0.0007448500000000, -0.0002180400000000, 0.0002693000000000 ] - [ 0.0005867300000000, -0.0002958500000000, -0.0001761600000000 ] - [ 0.0005630400000000, 0.0000729400000000, -0.0000556400000000 ] - [ -0.0009879700000000, 0.0002790300000000, -0.0006423500000000 ] - [ -0.0000213200000000, -0.0004477500000000, 0.0011503700000000 ] - [ 0.0002837500000000, -0.0008186400000000, -0.0008506100000000 ] - [ 0.0003389000000000, 0.0006515600000000, -0.0005213100000000 ] - [ 0.0003659800000000, 0.0013592900000000, 0.0007212200000000 ] - [ 0.0005359000000000, 0.0007438700000000, 0.0007707200000000 ] - [ -0.0003201400000000, 0.0002074600000000, -0.0004335500000000 ] - [ -0.0001110400000000, -0.0001834700000000, -0.0003532000000000 ] - [ 0.0004489100000000, 0.0000870700000000, 0.0004668900000000 ] - [ 0.0003044400000000, -0.0002243000000000, -0.0004682300000000 ] - [ -0.0004200600000000, -0.0004127700000000, 0.0004766200000000 ] - [ -0.0003564000000000, 0.0006051100000000, 0.0007211300000000 ] - [ 0.0004457400000000, 0.0004223600000000, -0.0005605300000000 ] - [ 0.0002387900000000, 0.0000928200000000, -0.0009730400000000 ] - [ -0.0001901200000000, 0.0003082900000000, 0.0003870300000000 ] - [ -0.0003294300000000, 0.0001866800000000, -0.0004540900000000 ] - [ -0.0003371000000000, -0.0000435500000000, 0.0001174500000000 ] - [ 0.0017585800000000, 0.0006435200000000, 0.0025211200000000 ] - [ 0.0000980000000000, 0.0004275700000000, 0.0001511900000000 ] - [ 0.0002353100000000, -0.0004204600000000, 0.0001082600000000 ] - [ -0.0000848500000000, -0.0003682900000000, 0.0000935600000000 ] - [ -0.0002548600000000, 0.0008968500000000, 0.0008245900000000 ] - [ -0.0004557900000000, 0.0006502800000000, -0.0005005000000000 ] - [ -0.0010134700000000, -0.0037453400000000, -0.0010036000000000 ] - [ 0.0002479900000000, -0.0006703800000000, 0.0003584500000000 ] - [ -0.0140854100000000, 0.0107023500000000, 0.0120635400000000 ] - [ -0.0000941000000000, -0.0003541300000000, -0.0003641100000000 ] - [ 0.0001058000000000, 0.0003281800000000, -0.0003411400000000 ] - [ -0.0001169500000000, 0.0003008900000000, 0.0002036500000000 ] - [ -0.0013469900000000, 0.0019802300000000, -0.0008352800000000 ] - [ 0.0002396000000000, 0.0002970200000000, -0.0000761700000000 ] - [ -0.0003527600000000, -0.0010785700000000, -0.0003333700000000 ] - [ -0.0003708700000000, 0.0002279500000000, 0.0013369800000000 ] - [ -0.0085412500000000, -0.0065634300000000, 0.0171701700000000 ] - [ -0.0003296600000000, -0.0000948700000000, -0.0001027500000000 ] - [ -0.0002370200000000, 0.0001559700000000, -0.0001274100000000 ] - [ 0.0007785200000000, 0.0012185500000000, 0.0043961100000000 ] - [ 0.0482242100000000, 0.0238027000000000, -0.0822094500000000 ] - [ -0.0000018000000000, 0.0000330000000000, -0.0002276600000000 ] - [ -0.0000044500000000, -0.0000082900000000, -0.0003747200000000 ] - [ -0.0003130600000000, -0.0002791600000000, 0.0020192600000000 ] - [ -0.0035439600000000, 0.0025665500000000, 0.0029670100000000 ] - [ 0.0001799100000000, -0.0002826100000000, -0.0000516800000000 ] - [ 0.0002644500000000, 0.0002528100000000, -0.0001138400000000 ] - [ 0.0000667900000000, 0.0003171300000000, 0.0002912100000000 ] - [ -0.0020983500000000, -0.0037533800000000, 0.0001473500000000 ] - [ -0.0001338700000000, -0.0003112000000000, -0.0006859100000000 ] - [ -0.0000441400000000, 0.0001829800000000, -0.0005700400000000 ] - [ 0.0000461400000000, 0.0003734600000000, 0.0007531700000000 ] - [ -0.0000390700000000, 0.0001228500000000, -0.0004633700000000 ] - [ 0.0009987100000000, 0.0037747200000000, 0.0049281000000000 ] - [ 0.0003260600000000, -0.0000629600000000, -0.0002842300000000 ] - [ -0.0000438200000000, 0.0003975400000000, 0.0001306600000000 ] - [ 0.0005304100000000, 0.0009471100000000, 0.0007878500000000 ] - [ 0.0003051600000000, 0.0001142900000000, -0.0003429000000000 ] - [ 0.0004572900000000, -0.0002058000000000, -0.0004539800000000 ] - [ 0.0032699800000000, -0.0001571400000000, 0.0061941000000000 ]- atom: 57 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ 0.0000107100000000, 0.0005142900000000, 0.0001014000000000 ] - [ -0.0001454300000000, 0.0001836300000000, -0.0000331700000000 ] - [ -0.0001293200000000, -0.0002076000000000, 0.0001839000000000 ] - [ 0.0003639600000000, 0.0013331300000000, 0.0015251000000000 ] - [ 0.0000812500000000, 0.0015727900000000, 0.0004101000000000 ] - [ 0.0000722900000000, 0.0001229000000000, -0.0007909900000000 ] - [ 0.0003257200000000, -0.0000860200000000, -0.0006274000000000 ] - [ -0.0001792400000000, 0.0000052500000000, 0.0009555800000000 ] - [ -0.0055218700000000, 0.0053397500000000, 0.0018557900000000 ] - [ -0.0000048400000000, -0.0004583700000000, 0.0000919500000000 ] - [ 0.0004253200000000, 0.0002834100000000, -0.0010931500000000 ] - [ 0.0000985500000000, 0.0005173600000000, 0.0002737600000000 ] - [ 0.0306752800000000, 0.0274823900000000, -0.0364578900000000 ] - [ 0.0000268900000000, 0.0003310900000000, -0.0003433300000000 ] - [ 0.0001380200000000, -0.0003288100000000, -0.0003908900000000 ] - [ 0.0003843200000000, -0.0007351400000000, 0.0009923700000000 ] - [ -0.0004496500000000, -0.0002189400000000, -0.0001306400000000 ] - [ 0.0006040200000000, -0.0001409000000000, 0.0000374300000000 ] - [ 0.0006293400000000, 0.0003642100000000, -0.0000823700000000 ] - [ -0.0001993200000000, 0.0001671200000000, 0.0007938700000000 ] - [ -0.0005509700000000, -0.0008786400000000, 0.0000996300000000 ] - [ 0.0002826800000000, -0.0005107400000000, -0.0004054800000000 ] - [ 0.0002275800000000, 0.0006748600000000, -0.0007372200000000 ] - [ -0.0009252000000000, -0.0000267200000000, 0.0005372800000000 ] - [ -0.0002772600000000, -0.0003422900000000, 0.0000019300000000 ] - [ 0.0000597600000000, 0.0001921900000000, -0.0003351800000000 ] - [ -0.0001479900000000, -0.0002174800000000, -0.0004178200000000 ] - [ -0.0001960500000000, -0.0004930500000000, 0.0002993600000000 ] - [ 0.0005163000000000, -0.0006239800000000, -0.0006441600000000 ] - [ -0.0004003100000000, -0.0004377300000000, 0.0006355500000000 ] - [ -0.0004628900000000, 0.0002464200000000, 0.0003895900000000 ] - [ 0.0003715500000000, 0.0004277800000000, -0.0005587600000000 ] - [ -0.0001638000000000, -0.0000219700000000, 0.0007840100000000 ] - [ 0.0000985000000000, -0.0002272100000000, -0.0002088000000000 ] - [ 0.0002347500000000, -0.0002680200000000, 0.0006222800000000 ] - [ 0.0004269700000000, -0.0000349700000000, -0.0002936100000000 ] - [ -0.0019647700000000, 0.0001885200000000, -0.0025306600000000 ] - [ 0.0001099800000000, 0.0004060700000000, -0.0001264700000000 ] - [ -0.0000249200000000, -0.0004159100000000, -0.0000870800000000 ] - [ -0.0001267500000000, -0.0004655900000000, -0.0001160800000000 ] - [ 0.0009489100000000, 0.0004549500000000, 0.0000243400000000 ] - [ -0.0002383000000000, 0.0006847100000000, -0.0003528800000000 ] - [ 0.0003270000000000, 0.0024061900000000, 0.0001201700000000 ] - [ 0.0004468000000000, -0.0006651300000000, 0.0004942800000000 ] - [ 0.0143316100000000, -0.0114151900000000, -0.0114432100000000 ] - [ -0.0000457000000000, -0.0003010100000000, -0.0002861800000000 ] - [ -0.0002450300000000, 0.0003275800000000, -0.0003086500000000 ] - [ 0.0002595000000000, 0.0003583000000000, 0.0004560100000000 ] - [ 0.0010422200000000, -0.0012315100000000, 0.0012486000000000 ] - [ 0.0000810700000000, 0.0004559200000000, -0.0003443300000000 ] - [ 0.0006666400000000, 0.0003186700000000, -0.0000897500000000 ] - [ 0.0000246700000000, -0.0009668700000000, -0.0008802500000000 ] - [ 0.0092963200000000, 0.0064270100000000, -0.0172095100000000 ] - [ -0.0002829300000000, -0.0001532000000000, -0.0001540000000000 ] - [ -0.0003762300000000, 0.0000919900000000, -0.0001294500000000 ] - [ -0.0001566600000000, -0.0009408100000000, -0.0040481100000000 ] - [ -0.0502365700000000, -0.0247460700000000, 0.0839675600000000 ] - [ -0.0000178900000000, 0.0000370800000000, -0.0003409300000000 ] - [ -0.0000144700000000, -0.0000616200000000, -0.0001954200000000 ] - [ 0.0003270300000000, 0.0002111100000000, -0.0014382100000000 ] - [ 0.0033929800000000, -0.0030864800000000, -0.0027555300000000 ] - [ 0.0000551400000000, -0.0002416000000000, -0.0002124400000000 ] - [ -0.0000366000000000, 0.0002733500000000, -0.0001536200000000 ] - [ -0.0003008900000000, 0.0002050900000000, -0.0000257700000000 ] - [ 0.0022338400000000, 0.0030943200000000, 0.0012181100000000 ] - [ -0.0000684400000000, -0.0002443000000000, -0.0006383200000000 ] - [ -0.0001569400000000, 0.0003719300000000, -0.0007517300000000 ] - [ 0.0001574100000000, 0.0001835400000000, 0.0005690300000000 ] - [ -0.0005937000000000, 0.0000141000000000, 0.0004469100000000 ] - [ -0.0003734200000000, -0.0037564500000000, -0.0049931800000000 ] - [ 0.0003078700000000, -0.0000771200000000, 0.0002965500000000 ] - [ -0.0005691400000000, -0.0005306000000000, -0.0001429800000000 ] - [ -0.0012274300000000, -0.0005204400000000, -0.0000175600000000 ] - [ 0.0003935100000000, 0.0003197500000000, -0.0004411800000000 ] - [ 0.0002434400000000, -0.0002236100000000, -0.0003265800000000 ] - [ -0.0038887800000000, -0.0002866400000000, -0.0053415300000000 ]- atom: 61 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0002051600000000, 0.0000318100000000, -0.0002195500000000 ] - [ 0.0000555200000000, 0.0002939500000000, 0.0003548800000000 ] - [ 0.0000203400000000, -0.0001137100000000, 0.0001211100000000 ] - [ 0.0299725500000000, 0.0235075200000000, 0.0175227200000000 ] - [ -0.0010736300000000, -0.0006930100000000, 0.0010691300000000 ] - [ -0.0003255000000000, 0.0001752800000000, -0.0008762000000000 ] - [ -0.0001322400000000, -0.0001379000000000, -0.0007021500000000 ] - [ 0.0007212200000000, -0.0023435000000000, 0.0010904500000000 ] - [ 0.0000476100000000, -0.0005499300000000, -0.0016221600000000 ] - [ -0.0001631800000000, -0.0004370500000000, -0.0000669800000000 ] - [ -0.0001555700000000, 0.0003936400000000, -0.0001691300000000 ] - [ -0.0001012900000000, 0.0005758400000000, 0.0004840000000000 ] - [ 0.0494524300000000, -0.0330151300000000, 0.0088104200000000 ] - [ 0.0000439200000000, 0.0003678100000000, -0.0004554400000000 ] - [ 0.0001954600000000, -0.0008653600000000, -0.0010457300000000 ] - [ -0.0000562700000000, -0.0002806200000000, 0.0005298000000000 ] - [ -0.0005038300000000, -0.0002391200000000, 0.0003674400000000 ] - [ 0.0006372300000000, -0.0002333800000000, 0.0001117900000000 ] - [ 0.0005200500000000, 0.0002889800000000, -0.0000132300000000 ] - [ -0.0003391400000000, 0.0007085400000000, 0.0026903600000000 ] - [ -0.0002338100000000, -0.0006455400000000, 0.0006893600000000 ] - [ 0.0001942300000000, -0.0002897100000000, -0.0008214300000000 ] - [ 0.0002766500000000, 0.0007029100000000, -0.0007169100000000 ] - [ 0.0093677000000000, 0.0102510800000000, 0.0015894800000000 ] - [ 0.0002906800000000, 0.0004205400000000, 0.0004455400000000 ] - [ 0.0001876100000000, 0.0010537500000000, 0.0002311300000000 ] - [ -0.0001595800000000, -0.0000251200000000, -0.0005933900000000 ] - [ 0.0069265700000000, 0.0044242100000000, 0.0095257000000000 ] - [ -0.0005330900000000, 0.0003063800000000, 0.0001281900000000 ] - [ -0.0003326800000000, -0.0001153700000000, 0.0008387900000000 ] - [ 0.0001330900000000, 0.0014137000000000, 0.0006911100000000 ] - [ 0.0004120000000000, 0.0002082700000000, -0.0009472600000000 ] - [ 0.0003868100000000, 0.0003866500000000, -0.0004012300000000 ] - [ -0.0001686900000000, 0.0000830200000000, 0.0001953800000000 ] - [ 0.0000903300000000, -0.0000516800000000, 0.0000349400000000 ] - [ -0.0005311300000000, 0.0001313200000000, -0.0014179300000000 ] - [ 0.0009498800000000, 0.0001617500000000, 0.0014716700000000 ] - [ 0.0001154900000000, 0.0004180900000000, 0.0000725100000000 ] - [ 0.0001700900000000, -0.0004583600000000, 0.0000910700000000 ] - [ 0.0007266200000000, 0.0001173100000000, 0.0003227000000000 ] - [ 0.0004066400000000, 0.0004967000000000, 0.0002801000000000 ] - [ -0.0003030800000000, 0.0006123700000000, -0.0004152100000000 ] - [ -0.0003889700000000, -0.0004935500000000, -0.0004978100000000 ] - [ 0.0008977600000000, -0.0006290600000000, 0.0011305000000000 ] - [ 0.0049055700000000, 0.0013064400000000, -0.0006816900000000 ] - [ -0.0000975400000000, -0.0003469100000000, -0.0002952900000000 ] - [ 0.0002096500000000, 0.0003481800000000, -0.0003989900000000 ] - [ 0.0001888300000000, 0.0001663400000000, 0.0001101400000000 ] - [ -0.0003831900000000, -0.0002186200000000, 0.0019292000000000 ] - [ 0.0001857000000000, 0.0003719600000000, -0.0001765800000000 ] - [ 0.0002760600000000, -0.0002775700000000, -0.0001851900000000 ] - [ -0.0002256700000000, -0.0003743200000000, 0.0002093000000000 ] - [ 0.0047034800000000, -0.0035844000000000, 0.0028340800000000 ] - [ -0.0002830900000000, -0.0001327500000000, -0.0000730900000000 ] - [ -0.0002543200000000, 0.0002237600000000, -0.0002252100000000 ] - [ 0.0005339600000000, 0.0000872300000000, 0.0001470500000000 ] - [ 0.0110487400000000, -0.0070737500000000, -0.0005382700000000 ] - [ 0.0000123200000000, 0.0000116600000000, -0.0002153000000000 ] - [ -0.0000803300000000, -0.0000326100000000, -0.0001454600000000 ] - [ 0.0000894000000000, 0.0000435900000000, 0.0004932500000000 ] - [ -0.1228313100000000, 0.0121472200000000, -0.0398663600000000 ] - [ 0.0001017100000000, -0.0002654300000000, -0.0000734000000000 ] - [ 0.0031338200000000, -0.0021420400000000, 0.0003371800000000 ] - [ -0.0000113000000000, 0.0003097600000000, 0.0001185700000000 ] - [ 0.0010932100000000, -0.0045882600000000, -0.0001843700000000 ] - [ -0.0001304700000000, -0.0002871300000000, -0.0006968900000000 ] - [ -0.0000715000000000, 0.0002420800000000, -0.0005768900000000 ] - [ 0.0002406400000000, 0.0002618600000000, 0.0003804100000000 ] - [ -0.0003399400000000, -0.0000026600000000, -0.0008966400000000 ] - [ -0.0004198900000000, -0.0002410500000000, -0.0003705500000000 ] - [ 0.0001264900000000, -0.0002276300000000, 0.0000117400000000 ] - [ -0.0016454300000000, -0.0005288600000000, 0.0003590200000000 ] - [ -0.0000108000000000, -0.0005729300000000, 0.0010528200000000 ] - [ 0.0004077400000000, 0.0003942100000000, -0.0002127500000000 ] - [ 0.0004147200000000, -0.0006734600000000, -0.0005735500000000 ] - [ 0.0012107400000000, -0.0002582400000000, -0.0015048200000000 ]- atom: 61 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ 0.0000135700000000, 0.0003274200000000, -0.0000068100000000 ] - [ -0.0002762700000000, 0.0000619200000000, -0.0001332700000000 ] - [ -0.0002397100000000, -0.0002455800000000, 0.0001072100000000 ] - [ -0.0289059100000000, -0.0227534800000000, -0.0168678200000000 ] - [ 0.0005762800000000, 0.0009486000000000, 0.0005522300000000 ] - [ 0.0008341700000000, 0.0000698900000000, -0.0007414700000000 ] - [ 0.0006443700000000, -0.0001030600000000, -0.0009116200000000 ] - [ -0.0012033000000000, 0.0021176100000000, 0.0005611300000000 ] - [ 0.0001137200000000, -0.0004028500000000, 0.0017138600000000 ] - [ 0.0000090700000000, -0.0005143700000000, -0.0000055200000000 ] - [ 0.0000002400000000, 0.0005564500000000, 0.0000925900000000 ] - [ 0.0002599400000000, 0.0003746800000000, -0.0004087500000000 ] - [ -0.0513942000000000, 0.0355590600000000, -0.0087087600000000 ] - [ 0.0000557900000000, 0.0003039500000000, -0.0003056800000000 ] - [ -0.0000909800000000, 0.0001833200000000, 0.0002750600000000 ] - [ -0.0000431800000000, -0.0003905700000000, 0.0002321100000000 ] - [ -0.0006873600000000, -0.0001973500000000, -0.0002301800000000 ] - [ 0.0005570500000000, -0.0002045700000000, -0.0002453000000000 ] - [ 0.0006729100000000, 0.0001495900000000, -0.0001253000000000 ] - [ -0.0008802500000000, -0.0003656400000000, -0.0026002500000000 ] - [ -0.0003363400000000, -0.0006829600000000, 0.0005677000000000 ] - [ 0.0003759300000000, -0.0010397500000000, -0.0004359200000000 ] - [ 0.0002892600000000, 0.0006230500000000, -0.0005425700000000 ] - [ -0.0098770700000000, -0.0088165900000000, -0.0003240700000000 ] - [ -0.0000348400000000, -0.0000235200000000, 0.0003248900000000 ] - [ -0.0004332600000000, -0.0006602900000000, -0.0010016600000000 ] - [ -0.0000996100000000, -0.0003769600000000, -0.0001762200000000 ] - [ -0.0066114100000000, -0.0048086200000000, -0.0086425800000000 ] - [ 0.0013568400000000, -0.0011580700000000, -0.0012408800000000 ] - [ -0.0004879900000000, -0.0007351500000000, 0.0002731200000000 ] - [ -0.0009532500000000, -0.0005668700000000, 0.0004136500000000 ] - [ 0.0004118300000000, 0.0006362700000000, -0.0001750800000000 ] - [ -0.0002995500000000, -0.0003097000000000, 0.0002265300000000 ] - [ 0.0000777700000000, -0.0000034300000000, -0.0000187200000000 ] - [ -0.0001815000000000, -0.0000283200000000, 0.0001447400000000 ] - [ 0.0006242300000000, -0.0002076100000000, 0.0012454200000000 ] - [ -0.0011693200000000, 0.0006763100000000, -0.0015146000000000 ] - [ 0.0000929200000000, 0.0004150500000000, -0.0000524100000000 ] - [ 0.0000425500000000, -0.0003720100000000, -0.0000688900000000 ] - [ -0.0009363000000000, -0.0009507400000000, -0.0003419700000000 ] - [ 0.0002841000000000, 0.0008412500000000, 0.0005732800000000 ] - [ -0.0003909700000000, 0.0007236800000000, -0.0004378600000000 ] - [ -0.0003059200000000, -0.0008393900000000, -0.0003541300000000 ] - [ -0.0002087900000000, -0.0007112300000000, -0.0002832400000000 ] - [ -0.0049035400000000, -0.0019158300000000, 0.0013530700000000 ] - [ -0.0000420600000000, -0.0003080600000000, -0.0003554300000000 ] - [ -0.0003492700000000, 0.0003049400000000, -0.0002513700000000 ] - [ -0.0000509800000000, 0.0004879600000000, 0.0005404000000000 ] - [ 0.0000445900000000, 0.0010068000000000, -0.0015392800000000 ] - [ 0.0001331100000000, 0.0003794700000000, -0.0002447300000000 ] - [ 0.0000432800000000, -0.0004744600000000, -0.0002352100000000 ] - [ -0.0000930000000000, -0.0003788700000000, 0.0002116400000000 ] - [ -0.0041161800000000, 0.0033526800000000, -0.0025843300000000 ] - [ -0.0003295800000000, -0.0001146900000000, -0.0001850500000000 ] - [ -0.0003604200000000, 0.0000228000000000, -0.0000320500000000 ] - [ 0.0000777300000000, 0.0001600500000000, 0.0001076500000000 ] - [ -0.0111999600000000, 0.0071915100000000, 0.0011384100000000 ] - [ -0.0000315400000000, 0.0000587300000000, -0.0003549500000000 ] - [ 0.0000601500000000, -0.0000389600000000, -0.0004212200000000 ] - [ -0.0000684700000000, -0.0001126900000000, 0.0000749600000000 ] - [ 0.1236883500000000, -0.0157436600000000, 0.0397819000000000 ] - [ 0.0001317900000000, -0.0002583100000000, -0.0001927400000000 ] - [ -0.0028408200000000, 0.0026036600000000, -0.0005992000000000 ] - [ -0.0002236600000000, 0.0002136100000000, 0.0001463200000000 ] - [ -0.0008799700000000, 0.0039932000000000, 0.0015009500000000 ] - [ -0.0000713200000000, -0.0002678800000000, -0.0006272600000000 ] - [ -0.0001273800000000, 0.0003052600000000, -0.0007472700000000 ] - [ -0.0000380100000000, 0.0002922300000000, 0.0009399000000000 ] - [ -0.0002927900000000, 0.0001416700000000, 0.0008959400000000 ] - [ 0.0010781900000000, 0.0003940000000000, 0.0003930900000000 ] - [ 0.0005065300000000, 0.0000900600000000, 0.0000026900000000 ] - [ 0.0010260400000000, 0.0004009800000000, -0.0003771300000000 ] - [ -0.0006877800000000, 0.0010065500000000, -0.0002739100000000 ] - [ 0.0002905100000000, 0.0000366100000000, -0.0005696200000000 ] - [ 0.0002888900000000, 0.0002460400000000, -0.0002102200000000 ] - [ -0.0019077000000000, -0.0001748100000000, 0.0023120300000000 ]- atom: 61 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001483900000000, 0.0001261500000000, -0.0000558000000000 ] - [ 0.0002297200000000, 0.0003135600000000, 0.0003072600000000 ] - [ -0.0003198600000000, -0.0002119700000000, 0.0000642200000000 ] - [ 0.0216114700000000, 0.0431766600000000, 0.0217538500000000 ] - [ -0.0003333500000000, -0.0001207200000000, 0.0008096300000000 ] - [ 0.0000695100000000, 0.0004183800000000, -0.0007463200000000 ] - [ 0.0000372900000000, 0.0000199200000000, -0.0004026300000000 ] - [ -0.0008657700000000, 0.0012261800000000, 0.0007646100000000 ] - [ 0.0003028200000000, -0.0006241400000000, -0.0003812300000000 ] - [ -0.0001097300000000, -0.0004575500000000, -0.0000559100000000 ] - [ -0.0000818400000000, 0.0005258700000000, 0.0000485800000000 ] - [ 0.0000186200000000, 0.0007063600000000, -0.0001239600000000 ] - [ -0.0281774700000000, 0.0445309900000000, -0.0025409200000000 ] - [ 0.0000759600000000, 0.0003107200000000, -0.0003911800000000 ] - [ -0.0003920300000000, 0.0003087900000000, -0.0006367400000000 ] - [ 0.0000000500000000, -0.0003384500000000, 0.0003990600000000 ] - [ -0.0004441600000000, -0.0002344900000000, 0.0001418500000000 ] - [ 0.0005971000000000, -0.0004961300000000, -0.0001040500000000 ] - [ 0.0005521900000000, 0.0002507600000000, 0.0000054000000000 ] - [ 0.0000741100000000, 0.0116800100000000, 0.0051457100000000 ] - [ -0.0003355200000000, -0.0007713700000000, 0.0006977700000000 ] - [ 0.0004231900000000, -0.0003716300000000, -0.0007920200000000 ] - [ 0.0003002200000000, 0.0007535900000000, -0.0005514300000000 ] - [ 0.0087846000000000, 0.0075264000000000, 0.0017013800000000 ] - [ 0.0001765700000000, 0.0002832700000000, 0.0004148100000000 ] - [ 0.0003559700000000, 0.0011467700000000, 0.0007279400000000 ] - [ -0.0001200800000000, 0.0001459200000000, -0.0005094600000000 ] - [ -0.0015890000000000, -0.0035003300000000, -0.0016442000000000 ] - [ 0.0000472100000000, -0.0004671600000000, -0.0004040900000000 ] - [ -0.0003501400000000, -0.0002379600000000, 0.0007524000000000 ] - [ 0.0006299600000000, 0.0025927500000000, -0.0002289400000000 ] - [ 0.0005543000000000, 0.0003869400000000, -0.0005032500000000 ] - [ 0.0002252900000000, 0.0001954400000000, -0.0002142400000000 ] - [ -0.0000813100000000, 0.0000457800000000, 0.0002262400000000 ] - [ 0.0000016200000000, 0.0000895400000000, -0.0000234500000000 ] - [ -0.0001660800000000, 0.0001803000000000, -0.0013623900000000 ] - [ -0.0003396000000000, 0.0008882200000000, 0.0000886600000000 ] - [ 0.0000964100000000, 0.0004259200000000, 0.0000126400000000 ] - [ 0.0003260300000000, -0.0002430100000000, -0.0000257800000000 ] - [ -0.0005114400000000, -0.0009328100000000, -0.0001882500000000 ] - [ 0.0003673900000000, 0.0005497800000000, 0.0004199700000000 ] - [ -0.0003151200000000, 0.0006751700000000, -0.0004021900000000 ] - [ -0.0004148300000000, -0.0007028400000000, -0.0004552900000000 ] - [ 0.0003979100000000, -0.0006831800000000, 0.0007311600000000 ] - [ 0.0007915100000000, -0.0008605400000000, -0.0005273900000000 ] - [ -0.0000673100000000, -0.0003392200000000, -0.0003092900000000 ] - [ -0.0000102300000000, 0.0003690200000000, -0.0003276400000000 ] - [ 0.0000571700000000, 0.0002062600000000, 0.0004889700000000 ] - [ -0.0009901400000000, -0.0005145700000000, 0.0006155300000000 ] - [ 0.0001697700000000, 0.0003683400000000, -0.0002079200000000 ] - [ 0.0001025000000000, -0.0003319100000000, -0.0001853800000000 ] - [ -0.0001011700000000, -0.0004663100000000, 0.0001162000000000 ] - [ -0.0014185000000000, 0.0014331500000000, -0.0033275200000000 ] - [ -0.0002978200000000, -0.0001068400000000, -0.0001293600000000 ] - [ -0.0002233800000000, 0.0002135900000000, -0.0001567100000000 ] - [ 0.0003818300000000, 0.0001035200000000, 0.0001237900000000 ] - [ -0.0052028100000000, -0.0006823800000000, 0.0018863500000000 ] - [ 0.0000232300000000, 0.0000487900000000, -0.0002555100000000 ] - [ 0.0000362800000000, 0.0000091900000000, -0.0002828700000000 ] - [ -0.0000895300000000, -0.0001904100000000, 0.0002023600000000 ] - [ 0.0140037100000000, -0.1184097100000000, -0.0230101600000000 ] - [ 0.0001207800000000, -0.0002187800000000, -0.0001056000000000 ] - [ -0.0022359900000000, 0.0014593900000000, -0.0000590600000000 ] - [ -0.0001652200000000, 0.0002874200000000, 0.0000930200000000 ] - [ -0.0050130300000000, 0.0089942600000000, 0.0025176400000000 ] - [ -0.0000982800000000, -0.0002529600000000, -0.0006673300000000 ] - [ -0.0001921800000000, 0.0002726900000000, -0.0006930400000000 ] - [ 0.0002076500000000, 0.0002847900000000, 0.0003633600000000 ] - [ -0.0003127700000000, -0.0000357900000000, 0.0000884400000000 ] - [ -0.0000228300000000, -0.0002827400000000, -0.0000410000000000 ] - [ 0.0002901700000000, -0.0000469200000000, -0.0000354800000000 ] - [ -0.0004064500000000, -0.0001764800000000, -0.0002365100000000 ] - [ -0.0001756600000000, 0.0002465200000000, 0.0007689500000000 ] - [ 0.0002810900000000, 0.0002685900000000, -0.0002132200000000 ] - [ -0.0002146400000000, -0.0007514700000000, -0.0005926500000000 ] - [ -0.0006843200000000, 0.0000150900000000, 0.0016296400000000 ]- atom: 61 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000696300000000, 0.0002310400000000, -0.0001708900000000 ] - [ -0.0004538800000000, 0.0000407500000000, -0.0000867200000000 ] - [ 0.0000984100000000, -0.0001467000000000, 0.0001624500000000 ] - [ -0.0203148700000000, -0.0425809000000000, -0.0210187500000000 ] - [ -0.0001756600000000, 0.0003684500000000, 0.0008067900000000 ] - [ 0.0004498800000000, -0.0001820400000000, -0.0008703600000000 ] - [ 0.0004723000000000, -0.0002723500000000, -0.0012146200000000 ] - [ 0.0003541100000000, -0.0014491700000000, 0.0008533300000000 ] - [ -0.0001549500000000, -0.0003346200000000, 0.0004611000000000 ] - [ -0.0000454100000000, -0.0004928300000000, -0.0000171100000000 ] - [ -0.0000726000000000, 0.0004230400000000, -0.0001217100000000 ] - [ 0.0001379700000000, 0.0002456400000000, 0.0001911700000000 ] - [ 0.0267113000000000, -0.0430146000000000, 0.0030912000000000 ] - [ 0.0000234100000000, 0.0003602500000000, -0.0003702000000000 ] - [ 0.0005010600000000, -0.0009992600000000, -0.0001205500000000 ] - [ -0.0000984800000000, -0.0003345500000000, 0.0003630200000000 ] - [ -0.0007485500000000, -0.0002028900000000, -0.0000033400000000 ] - [ 0.0005943500000000, 0.0000654000000000, -0.0000309300000000 ] - [ 0.0006389700000000, 0.0001868200000000, -0.0001449800000000 ] - [ -0.0012512500000000, -0.0110813700000000, -0.0048765500000000 ] - [ -0.0002320900000000, -0.0005556600000000, 0.0005604500000000 ] - [ 0.0001425900000000, -0.0009600200000000, -0.0004679200000000 ] - [ 0.0002659000000000, 0.0005723900000000, -0.0007053400000000 ] - [ -0.0092527500000000, -0.0061672600000000, -0.0004237300000000 ] - [ 0.0000817100000000, 0.0001158900000000, 0.0003565500000000 ] - [ -0.0006259700000000, -0.0007648000000000, -0.0015218600000000 ] - [ -0.0001379000000000, -0.0005469600000000, -0.0002577200000000 ] - [ 0.0017588600000000, 0.0030903000000000, 0.0023281600000000 ] - [ 0.0007729700000000, -0.0003920200000000, -0.0007100100000000 ] - [ -0.0004728200000000, -0.0006183100000000, 0.0003516500000000 ] - [ -0.0014756400000000, -0.0017888300000000, 0.0013579900000000 ] - [ 0.0002650100000000, 0.0004656100000000, -0.0006095600000000 ] - [ -0.0001368300000000, -0.0001156700000000, 0.0000405500000000 ] - [ -0.0000064100000000, 0.0000352000000000, -0.0000485200000000 ] - [ -0.0000929600000000, -0.0001687100000000, 0.0002039600000000 ] - [ 0.0002574500000000, -0.0002633500000000, 0.0011828400000000 ] - [ 0.0001347800000000, -0.0000563100000000, -0.0001145000000000 ] - [ 0.0001111900000000, 0.0004055600000000, 0.0000081400000000 ] - [ -0.0001221000000000, -0.0005914600000000, 0.0000460000000000 ] - [ 0.0002959000000000, 0.0000945300000000, 0.0001656000000000 ] - [ 0.0003258400000000, 0.0007864000000000, 0.0004318800000000 ] - [ -0.0003813300000000, 0.0006571200000000, -0.0004520100000000 ] - [ -0.0002795700000000, -0.0006303300000000, -0.0003973800000000 ] - [ 0.0002970000000000, -0.0006481500000000, 0.0001245700000000 ] - [ -0.0006698400000000, 0.0002365600000000, 0.0011873500000000 ] - [ -0.0000719900000000, -0.0003160500000000, -0.0003408600000000 ] - [ -0.0001286100000000, 0.0002836700000000, -0.0003219900000000 ] - [ 0.0000812400000000, 0.0004473200000000, 0.0001650500000000 ] - [ 0.0006721300000000, 0.0012827200000000, -0.0001731300000000 ] - [ 0.0001497800000000, 0.0003826300000000, -0.0002131500000000 ] - [ 0.0002198600000000, -0.0004204400000000, -0.0002339000000000 ] - [ -0.0002184000000000, -0.0002869200000000, 0.0003041700000000 ] - [ 0.0020868200000000, -0.0017433600000000, 0.0036321800000000 ] - [ -0.0003153100000000, -0.0001406300000000, -0.0001284000000000 ] - [ -0.0003913600000000, 0.0000337500000000, -0.0001024000000000 ] - [ 0.0002306200000000, 0.0001448100000000, 0.0001335400000000 ] - [ 0.0053244400000000, 0.0006891300000000, -0.0013558400000000 ] - [ -0.0000426500000000, 0.0000213700000000, -0.0003140100000000 ] - [ -0.0000590100000000, -0.0000801800000000, -0.0002851900000000 ] - [ 0.0001094700000000, 0.0001207100000000, 0.0003664900000000 ] - [ -0.0140050900000000, 0.1158520100000000, 0.0224432900000000 ] - [ 0.0001142500000000, -0.0003049400000000, -0.0001594800000000 ] - [ 0.0025100900000000, -0.0009385700000000, -0.0002090100000000 ] - [ -0.0000694700000000, 0.0002366200000000, 0.0001722400000000 ] - [ 0.0050842700000000, -0.0093065000000000, -0.0011851000000000 ] - [ -0.0001032300000000, -0.0003018900000000, -0.0006564800000000 ] - [ -0.0000049400000000, 0.0002766100000000, -0.0006311100000000 ] - [ -0.0000045300000000, 0.0002697400000000, 0.0009577700000000 ] - [ -0.0003236400000000, 0.0001782600000000, -0.0001062600000000 ] - [ 0.0006835900000000, 0.0004387300000000, 0.0000659900000000 ] - [ 0.0003446600000000, -0.0000887900000000, 0.0000485600000000 ] - [ -0.0002220500000000, 0.0000365500000000, 0.0002198400000000 ] - [ -0.0005209900000000, 0.0001877900000000, 0.0000056800000000 ] - [ 0.0004151100000000, 0.0001620800000000, -0.0005697700000000 ] - [ 0.0009088800000000, 0.0003230300000000, -0.0001890000000000 ] - [ -0.0000126500000000, -0.0004611100000000, -0.0008592200000000 ]- atom: 61 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0001155000000000, 0.0003811300000000, -0.0001268400000000 ] - [ 0.0000409600000000, 0.0002428400000000, 0.0002152600000000 ] - [ -0.0001335000000000, -0.0001284400000000, 0.0000290000000000 ] - [ 0.0099287500000000, 0.0158127900000000, 0.0181635900000000 ] - [ -0.0004143400000000, -0.0000752500000000, 0.0002199500000000 ] - [ 0.0002383900000000, 0.0003357300000000, -0.0008887400000000 ] - [ -0.0001405900000000, -0.0001110800000000, -0.0005919200000000 ] - [ 0.0002762400000000, -0.0005295400000000, 0.0009074800000000 ] - [ -0.0006630700000000, -0.0009083800000000, 0.0011292500000000 ] - [ -0.0001752200000000, -0.0004024500000000, -0.0000700000000000 ] - [ -0.0000837600000000, 0.0004207300000000, 0.0000063600000000 ] - [ 0.0000819800000000, 0.0003078500000000, -0.0000954600000000 ] - [ -0.0021998000000000, 0.0020598600000000, 0.0084667700000000 ] - [ 0.0000135600000000, 0.0003358800000000, -0.0004073300000000 ] - [ -0.0001796700000000, -0.0003343400000000, -0.0004638300000000 ] - [ 0.0000431100000000, -0.0006314100000000, 0.0002936500000000 ] - [ -0.0008626900000000, -0.0003521200000000, -0.0000591600000000 ] - [ 0.0005809600000000, -0.0003804000000000, -0.0001112700000000 ] - [ 0.0006552800000000, 0.0000457400000000, 0.0000866400000000 ] - [ 0.0020894600000000, 0.0104708700000000, 0.0051797000000000 ] - [ 0.0000297100000000, -0.0006223400000000, 0.0007940700000000 ] - [ 0.0001141600000000, -0.0008706900000000, -0.0009178300000000 ] - [ 0.0002943100000000, 0.0007250100000000, -0.0005450300000000 ] - [ -0.0042644000000000, -0.0020528600000000, -0.0017558700000000 ] - [ 0.0000786100000000, 0.0002016800000000, 0.0003981300000000 ] - [ 0.0001009700000000, 0.0012187800000000, 0.0007832000000000 ] - [ -0.0001253500000000, 0.0001025600000000, -0.0005492000000000 ] - [ 0.0047641200000000, 0.0013785800000000, 0.0046151200000000 ] - [ 0.0009461500000000, -0.0006745200000000, -0.0008939200000000 ] - [ -0.0004027900000000, -0.0003878400000000, 0.0006180900000000 ] - [ 0.0000214500000000, 0.0001696400000000, 0.0004515500000000 ] - [ 0.0002965900000000, 0.0003313700000000, -0.0007287700000000 ] - [ 0.0000516800000000, 0.0001351900000000, -0.0002574100000000 ] - [ 0.0000027400000000, -0.0000034700000000, 0.0002666800000000 ] - [ -0.0001547500000000, -0.0002075200000000, -0.0000446600000000 ] - [ 0.0003030400000000, -0.0002391300000000, 0.0008107700000000 ] - [ 0.0008657300000000, 0.0005364300000000, -0.0005250700000000 ] - [ 0.0000924500000000, 0.0003980800000000, 0.0000295100000000 ] - [ 0.0000860600000000, -0.0004132500000000, -0.0000153400000000 ] - [ 0.0000202500000000, -0.0002852900000000, 0.0000454400000000 ] - [ 0.0005503000000000, 0.0007830200000000, 0.0005912900000000 ] - [ -0.0003285000000000, 0.0006119800000000, -0.0004090800000000 ] - [ -0.0003026100000000, -0.0007121400000000, -0.0004011000000000 ] - [ 0.0001961200000000, -0.0007020200000000, 0.0001361300000000 ] - [ -0.0011508800000000, -0.0014363500000000, -0.0008506300000000 ] - [ -0.0000725200000000, -0.0003584400000000, -0.0002986700000000 ] - [ 0.0000049500000000, 0.0003630600000000, -0.0003574800000000 ] - [ 0.0000196500000000, 0.0004230500000000, 0.0001967800000000 ] - [ 0.0017866100000000, 0.0002587300000000, 0.0025503900000000 ] - [ 0.0001992400000000, 0.0003908700000000, -0.0001615600000000 ] - [ 0.0001464900000000, -0.0003665400000000, -0.0002069900000000 ] - [ -0.0001357000000000, -0.0002548200000000, 0.0003085800000000 ] - [ 0.0047654200000000, -0.0050914100000000, 0.0005785700000000 ] - [ -0.0003100400000000, -0.0001461500000000, -0.0001071100000000 ] - [ -0.0002187900000000, 0.0001738700000000, -0.0002088300000000 ] - [ 0.0000951300000000, 0.0003572200000000, 0.0002732700000000 ] - [ -0.0064383700000000, 0.0030690900000000, 0.0024305400000000 ] - [ 0.0000252200000000, 0.0000376800000000, -0.0002106300000000 ] - [ -0.0000272500000000, -0.0001119300000000, -0.0003049700000000 ] - [ -0.0000026500000000, 0.0001482900000000, 0.0003941700000000 ] - [ -0.0095485800000000, -0.0255838400000000, -0.0423766600000000 ] - [ 0.0001781700000000, -0.0002875700000000, -0.0000241600000000 ] - [ -0.0001453400000000, 0.0009006500000000, -0.0001385300000000 ] - [ -0.0001559600000000, 0.0002894400000000, 0.0002250800000000 ] - [ 0.0009744300000000, -0.0004179700000000, 0.0021631400000000 ] - [ -0.0001542000000000, -0.0003201000000000, -0.0007521200000000 ] - [ -0.0000057600000000, 0.0001299800000000, -0.0007579200000000 ] - [ -0.0005098300000000, 0.0004689500000000, 0.0017581300000000 ] - [ -0.0007900400000000, 0.0001361400000000, -0.0008003300000000 ] - [ -0.0002418100000000, -0.0003648400000000, -0.0003852700000000 ] - [ 0.0004243800000000, -0.0000757300000000, -0.0000788400000000 ] - [ -0.0002141200000000, -0.0000391900000000, 0.0000943100000000 ] - [ 0.0000015600000000, 0.0017140600000000, -0.0004384100000000 ] - [ 0.0003243000000000, 0.0001265600000000, -0.0003998400000000 ] - [ -0.0002388600000000, -0.0006051300000000, -0.0003815700000000 ] - [ -0.0010324700000000, 0.0004910900000000, 0.0038877800000000 ]- atom: 61 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ 0.0001048000000000, -0.0000269600000000, -0.0001025200000000 ] - [ -0.0002584900000000, 0.0001183400000000, 0.0000132600000000 ] - [ -0.0000863000000000, -0.0002299900000000, 0.0001986700000000 ] - [ -0.0094042600000000, -0.0160439300000000, -0.0184798200000000 ] - [ -0.0000983700000000, 0.0003174100000000, 0.0013985700000000 ] - [ 0.0002713200000000, -0.0000925400000000, -0.0007333800000000 ] - [ 0.0006491800000000, -0.0001312500000000, -0.0010185900000000 ] - [ -0.0007910300000000, 0.0002999200000000, 0.0007349700000000 ] - [ 0.0008142100000000, -0.0000337300000000, -0.0010708000000000 ] - [ 0.0000211600000000, -0.0005476000000000, -0.0000020300000000 ] - [ -0.0000700400000000, 0.0005299800000000, -0.0000822400000000 ] - [ 0.0000748300000000, 0.0006432800000000, 0.0001671500000000 ] - [ 0.0023326500000000, -0.0017045500000000, -0.0076735000000000 ] - [ 0.0000856800000000, 0.0003356800000000, -0.0003548000000000 ] - [ 0.0002864500000000, -0.0003338500000000, -0.0003117200000000 ] - [ -0.0001425900000000, -0.0000439900000000, 0.0004706200000000 ] - [ -0.0003324300000000, -0.0000811200000000, 0.0001898200000000 ] - [ 0.0006087600000000, -0.0000586200000000, -0.0000262700000000 ] - [ 0.0005390600000000, 0.0003903000000000, -0.0002224900000000 ] - [ -0.0032464900000000, -0.0099341500000000, -0.0050094500000000 ] - [ -0.0005940800000000, -0.0007020400000000, 0.0004661300000000 ] - [ 0.0004543700000000, -0.0004438800000000, -0.0003414100000000 ] - [ 0.0002712600000000, 0.0006019400000000, -0.0007133400000000 ] - [ 0.0036466700000000, 0.0033175300000000, 0.0030365800000000 ] - [ 0.0001823500000000, 0.0001991300000000, 0.0003747700000000 ] - [ -0.0003558500000000, -0.0008472600000000, -0.0015755300000000 ] - [ -0.0001341000000000, -0.0005017900000000, -0.0002237700000000 ] - [ -0.0044669700000000, -0.0017862300000000, -0.0038441400000000 ] - [ -0.0001079200000000, -0.0001700000000000, -0.0002200700000000 ] - [ -0.0004165000000000, -0.0004625900000000, 0.0004938800000000 ] - [ -0.0008470500000000, 0.0006903200000000, 0.0006642400000000 ] - [ 0.0005263300000000, 0.0005222500000000, -0.0003790900000000 ] - [ 0.0000377600000000, -0.0000534800000000, 0.0000816000000000 ] - [ -0.0000962000000000, 0.0000836900000000, -0.0000902500000000 ] - [ 0.0000661600000000, 0.0001271700000000, 0.0002211300000000 ] - [ -0.0002146300000000, 0.0001548800000000, -0.0009963300000000 ] - [ -0.0010752600000000, 0.0002893000000000, 0.0005183500000000 ] - [ 0.0001149500000000, 0.0004341800000000, -0.0000094400000000 ] - [ 0.0001252500000000, -0.0004184300000000, 0.0000369100000000 ] - [ -0.0002323100000000, -0.0005512000000000, -0.0000686500000000 ] - [ 0.0001453900000000, 0.0005489700000000, 0.0002620200000000 ] - [ -0.0003643200000000, 0.0007238300000000, -0.0004422000000000 ] - [ -0.0003930900000000, -0.0006225500000000, -0.0004514200000000 ] - [ 0.0005003700000000, -0.0006315900000000, 0.0007203900000000 ] - [ 0.0013081800000000, 0.0007870100000000, 0.0014860700000000 ] - [ -0.0000668000000000, -0.0002966500000000, -0.0003508100000000 ] - [ -0.0001402600000000, 0.0002909000000000, -0.0002929700000000 ] - [ 0.0001204600000000, 0.0002314800000000, 0.0004561200000000 ] - [ -0.0021327800000000, 0.0005007000000000, -0.0021297600000000 ] - [ 0.0001204400000000, 0.0003603600000000, -0.0002592200000000 ] - [ 0.0001718600000000, -0.0003843500000000, -0.0002138300000000 ] - [ -0.0001843300000000, -0.0004960300000000, 0.0001117200000000 ] - [ -0.0041626000000000, 0.0048603600000000, -0.0003293300000000 ] - [ -0.0003030400000000, -0.0001015000000000, -0.0001505400000000 ] - [ -0.0003945100000000, 0.0000753100000000, -0.0000480900000000 ] - [ 0.0005159800000000, -0.0001081400000000, -0.0000134100000000 ] - [ 0.0063603900000000, -0.0030100800000000, -0.0018566600000000 ] - [ -0.0000440900000000, 0.0000321200000000, -0.0003578800000000 ] - [ 0.0000055200000000, 0.0000377200000000, -0.0002625600000000 ] - [ 0.0000207800000000, -0.0002161400000000, 0.0001727000000000 ] - [ 0.0089212400000000, 0.0252168200000000, 0.0423380800000000 ] - [ 0.0000560300000000, -0.0002363500000000, -0.0002406800000000 ] - [ 0.0003663700000000, -0.0003741300000000, -0.0001059700000000 ] - [ -0.0000783000000000, 0.0002347000000000, 0.0000395900000000 ] - [ -0.0007531600000000, -0.0001717900000000, -0.0008412400000000 ] - [ -0.0000478300000000, -0.0002352700000000, -0.0005724500000000 ] - [ -0.0001964200000000, 0.0004238700000000, -0.0005673000000000 ] - [ 0.0007072800000000, 0.0000896100000000, -0.0004198000000000 ] - [ 0.0001574800000000, 0.0000034600000000, 0.0007833900000000 ] - [ 0.0009041000000000, 0.0005256200000000, 0.0004090900000000 ] - [ 0.0002097300000000, -0.0000638600000000, 0.0000949900000000 ] - [ -0.0004189100000000, -0.0001047300000000, -0.0001096100000000 ] - [ -0.0007059600000000, -0.0013121300000000, 0.0012327800000000 ] - [ 0.0003736600000000, 0.0003044600000000, -0.0003856800000000 ] - [ 0.0009328500000000, 0.0001720100000000, -0.0003990500000000 ] - [ 0.0002459500000000, -0.0009101400000000, -0.0028235200000000 ]- atom: 65 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0001438900000000, 0.0000792900000000, -0.0002355700000000 ] - [ 0.0002823900000000, 0.0003768900000000, 0.0000649600000000 ] - [ 0.0000054900000000, -0.0001902400000000, 0.0002552700000000 ] - [ 0.0057638500000000, -0.0051734200000000, 0.0033130300000000 ] - [ -0.0001947500000000, 0.0006046200000000, 0.0008625000000000 ] - [ 0.0003981500000000, 0.0000662800000000, -0.0008944100000000 ] - [ -0.0000079100000000, -0.0003386600000000, -0.0009858900000000 ] - [ -0.0002471400000000, -0.0000725000000000, 0.0009342100000000 ] - [ 0.0016260100000000, 0.0000938200000000, -0.0013572900000000 ] - [ -0.0000622400000000, -0.0005501100000000, 0.0000171700000000 ] - [ 0.0001115400000000, 0.0000280300000000, -0.0002288600000000 ] - [ 0.0002106900000000, 0.0002398300000000, 0.0004970500000000 ] - [ 0.0106101400000000, 0.0071436400000000, 0.0027398100000000 ] - [ 0.0000729800000000, 0.0003588300000000, -0.0004090100000000 ] - [ -0.0000258500000000, -0.0002853700000000, -0.0004847400000000 ] - [ 0.0000407500000000, -0.0002018600000000, 0.0005651100000000 ] - [ -0.0005308500000000, -0.0001844100000000, 0.0000794000000000 ] - [ 0.0005428800000000, -0.0002686600000000, -0.0000037900000000 ] - [ 0.0006493400000000, 0.0002171400000000, -0.0000683500000000 ] - [ 0.0261554400000000, -0.0094629100000000, 0.0273065400000000 ] - [ -0.0004695400000000, -0.0010078700000000, 0.0010586500000000 ] - [ 0.0004105100000000, -0.0001576600000000, -0.0006949600000000 ] - [ 0.0002114900000000, 0.0006206600000000, -0.0007235300000000 ] - [ 0.0026681400000000, 0.0005199800000000, -0.0003777200000000 ] - [ -0.0000302800000000, 0.0002057700000000, 0.0004867000000000 ] - [ -0.0001633900000000, 0.0001257500000000, -0.0002115900000000 ] - [ -0.0000771600000000, -0.0001946900000000, -0.0004907500000000 ] - [ 0.0002956400000000, -0.0008498100000000, -0.0001492800000000 ] - [ -0.0001584700000000, -0.0005361400000000, -0.0002344100000000 ] - [ -0.0003928700000000, -0.0003589700000000, 0.0005344900000000 ] - [ -0.0004715900000000, 0.0002823200000000, 0.0006525800000000 ] - [ 0.0006965200000000, 0.0005908200000000, 0.0001626000000000 ] - [ -0.0004944300000000, -0.0002197700000000, 0.0002131100000000 ] - [ -0.0004382600000000, -0.0000230600000000, 0.0001125700000000 ] - [ 0.0002579300000000, 0.0001299300000000, 0.0003300800000000 ] - [ 0.0001564300000000, -0.0002100400000000, -0.0004992600000000 ] - [ -0.0001343500000000, 0.0003649600000000, 0.0002745700000000 ] - [ 0.0001583800000000, 0.0004321000000000, 0.0001218200000000 ] - [ 0.0007714600000000, -0.0007158900000000, -0.0002071600000000 ] - [ 0.0000802300000000, -0.0002899700000000, 0.0000061400000000 ] - [ 0.0004228900000000, 0.0006066100000000, 0.0004775200000000 ] - [ -0.0002787500000000, 0.0006446800000000, -0.0003901100000000 ] - [ -0.0004069500000000, -0.0001472500000000, -0.0002953900000000 ] - [ 0.0004016500000000, -0.0004644600000000, 0.0005137200000000 ] - [ -0.0008277000000000, 0.0002463300000000, 0.0007156400000000 ] - [ -0.0000913600000000, -0.0002734000000000, -0.0003437100000000 ] - [ 0.0000244300000000, 0.0003540400000000, -0.0003366600000000 ] - [ -0.0003124700000000, 0.0005028700000000, -0.0003440300000000 ] - [ -0.0032581500000000, 0.0006838200000000, -0.0026153000000000 ] - [ 0.0001539500000000, 0.0003991900000000, -0.0002250600000000 ] - [ 0.0003881200000000, -0.0001868000000000, -0.0002106900000000 ] - [ -0.0000592400000000, -0.0005364600000000, -0.0000762700000000 ] - [ 0.0001097000000000, 0.0049143700000000, 0.0050731900000000 ] - [ -0.0003080100000000, -0.0001091900000000, -0.0001242700000000 ] - [ -0.0004842600000000, 0.0000993400000000, -0.0000992400000000 ] - [ 0.0002005600000000, 0.0001545300000000, 0.0003513400000000 ] - [ 0.0051852700000000, 0.0105118900000000, -0.0006713500000000 ] - [ -0.0000381500000000, 0.0000238900000000, -0.0003250400000000 ] - [ -0.0000658200000000, -0.0000643500000000, -0.0002400700000000 ] - [ -0.0000843400000000, -0.0001181200000000, 0.0002061800000000 ] - [ 0.0008525300000000, -0.0053169000000000, 0.0012729700000000 ] - [ 0.0000875100000000, -0.0002648300000000, -0.0001942200000000 ] - [ 0.0001476400000000, 0.0001700000000000, -0.0000278000000000 ] - [ 0.0000226200000000, 0.0001575100000000, -0.0004548800000000 ] - [ -0.0559346000000000, -0.0017795000000000, -0.0297607600000000 ] - [ -0.0001270000000000, -0.0002831300000000, -0.0006784400000000 ] - [ -0.0001600300000000, 0.0001955200000000, -0.0006927200000000 ] - [ 0.0000712800000000, 0.0001944000000000, 0.0005102700000000 ] - [ 0.0002966300000000, -0.0004299200000000, 0.0004361400000000 ] - [ 0.0002959600000000, -0.0003382600000000, -0.0004430100000000 ] - [ 0.0002142700000000, -0.0001950200000000, 0.0000872100000000 ] - [ -0.0007495800000000, 0.0001487800000000, 0.0001577700000000 ] - [ 0.0045065400000000, -0.0000904400000000, -0.0046061300000000 ] - [ 0.0003736000000000, 0.0002411600000000, -0.0004131700000000 ] - [ 0.0013239700000000, 0.0006247600000000, 0.0002854200000000 ] - [ -0.0003139000000000, -0.0014643000000000, 0.0011491700000000 ]- atom: 65 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ 0.0000763600000000, 0.0002762400000000, 0.0000075700000000 ] - [ -0.0005100900000000, -0.0000180600000000, 0.0001729900000000 ] - [ -0.0002264100000000, -0.0001686300000000, -0.0000291900000000 ] - [ -0.0054943800000000, 0.0047803600000000, -0.0034158300000000 ] - [ -0.0003224800000000, -0.0003655900000000, 0.0007553200000000 ] - [ 0.0001106700000000, 0.0001760200000000, -0.0007217200000000 ] - [ 0.0005263400000000, 0.0000974800000000, -0.0006313700000000 ] - [ -0.0002726700000000, -0.0001706400000000, 0.0006739200000000 ] - [ -0.0015021100000000, -0.0010613400000000, 0.0014391100000000 ] - [ -0.0000924500000000, -0.0004003100000000, -0.0000917700000000 ] - [ -0.0002695300000000, 0.0009222900000000, 0.0001520400000000 ] - [ -0.0000660000000000, 0.0007157800000000, -0.0004313800000000 ] - [ -0.0106357800000000, -0.0062090200000000, -0.0019893300000000 ] - [ 0.0000257900000000, 0.0003136200000000, -0.0003538700000000 ] - [ 0.0001238700000000, -0.0003863000000000, -0.0002770200000000 ] - [ -0.0001398700000000, -0.0004726800000000, 0.0001968600000000 ] - [ -0.0006624100000000, -0.0002516200000000, 0.0000619600000000 ] - [ 0.0006496700000000, -0.0001722100000000, -0.0001355300000000 ] - [ 0.0005422200000000, 0.0002214700000000, -0.0000688400000000 ] - [ -0.0268544000000000, 0.0096312200000000, -0.0262255600000000 ] - [ -0.0000904200000000, -0.0003134300000000, 0.0001974400000000 ] - [ 0.0001624600000000, -0.0011589600000000, -0.0005783800000000 ] - [ 0.0003547400000000, 0.0007060300000000, -0.0005351600000000 ] - [ -0.0031806100000000, 0.0007981000000000, 0.0016241300000000 ] - [ 0.0002861600000000, 0.0001967100000000, 0.0002842200000000 ] - [ -0.0000953100000000, 0.0002760100000000, -0.0005637800000000 ] - [ -0.0001804300000000, -0.0002070100000000, -0.0002802000000000 ] - [ -0.0000055100000000, 0.0004122800000000, 0.0009177900000000 ] - [ 0.0009843300000000, -0.0003150800000000, -0.0008712300000000 ] - [ -0.0004280200000000, -0.0004916400000000, 0.0005768900000000 ] - [ -0.0003484900000000, 0.0005692200000000, 0.0004589100000000 ] - [ 0.0001342800000000, 0.0002541000000000, -0.0012431100000000 ] - [ 0.0005839200000000, 0.0003038300000000, -0.0003973100000000 ] - [ 0.0003534000000000, 0.0001037600000000, 0.0000708500000000 ] - [ -0.0003500600000000, -0.0002133000000000, -0.0001506900000000 ] - [ -0.0000683000000000, 0.0001240800000000, 0.0003137600000000 ] - [ -0.0000729900000000, 0.0004699300000000, -0.0002962200000000 ] - [ 0.0000486900000000, 0.0004008500000000, -0.0001009300000000 ] - [ -0.0005683600000000, -0.0001083000000000, 0.0002359100000000 ] - [ -0.0002844500000000, -0.0005414200000000, -0.0000246000000000 ] - [ 0.0002697300000000, 0.0007257500000000, 0.0003834600000000 ] - [ -0.0004164400000000, 0.0006907500000000, -0.0004647300000000 ] - [ -0.0002858100000000, -0.0011852700000000, -0.0005584500000000 ] - [ 0.0002951500000000, -0.0008662400000000, 0.0003447900000000 ] - [ 0.0009332900000000, -0.0009315200000000, -0.0000738800000000 ] - [ -0.0000490200000000, -0.0003817900000000, -0.0003065000000000 ] - [ -0.0001625800000000, 0.0003007200000000, -0.0003149800000000 ] - [ 0.0004601400000000, 0.0001453100000000, 0.0010073600000000 ] - [ 0.0029766900000000, 0.0000466000000000, 0.0031044200000000 ] - [ 0.0001669800000000, 0.0003527700000000, -0.0001948700000000 ] - [ -0.0000679300000000, -0.0005661500000000, -0.0002098200000000 ] - [ -0.0002656600000000, -0.0002149800000000, 0.0005031300000000 ] - [ 0.0005377700000000, -0.0051635400000000, -0.0048276100000000 ] - [ -0.0003048800000000, -0.0001387600000000, -0.0001325400000000 ] - [ -0.0001265300000000, 0.0001498900000000, -0.0001584500000000 ] - [ 0.0004147800000000, 0.0000925400000000, -0.0000965600000000 ] - [ -0.0051649100000000, -0.0104748400000000, 0.0012570800000000 ] - [ 0.0000193600000000, 0.0000456300000000, -0.0002435600000000 ] - [ 0.0000458800000000, -0.0000048800000000, -0.0003293300000000 ] - [ 0.0001055800000000, 0.0000508000000000, 0.0003664800000000 ] - [ -0.0011094000000000, 0.0047691500000000, -0.0009947000000000 ] - [ 0.0001468400000000, -0.0002594700000000, -0.0000699900000000 ] - [ 0.0000921200000000, 0.0003570400000000, -0.0002374100000000 ] - [ -0.0002579800000000, 0.0003678400000000, 0.0007233400000000 ] - [ 0.0554216500000000, 0.0014107100000000, 0.0300143900000000 ] - [ -0.0000752800000000, -0.0002731100000000, -0.0006459800000000 ] - [ -0.0000420100000000, 0.0003599100000000, -0.0006317400000000 ] - [ 0.0001304500000000, 0.0003620400000000, 0.0008135900000000 ] - [ -0.0009448800000000, 0.0005768600000000, -0.0004674900000000 ] - [ 0.0003421200000000, 0.0004734100000000, 0.0004555700000000 ] - [ 0.0004187300000000, 0.0000570100000000, -0.0000727200000000 ] - [ 0.0001035100000000, -0.0002890900000000, -0.0001700500000000 ] - [ -0.0051638600000000, 0.0005306000000000, 0.0053122000000000 ] - [ 0.0003223500000000, 0.0001899400000000, -0.0003691400000000 ] - [ -0.0006337200000000, -0.0010665400000000, -0.0010691900000000 ] - [ -0.0003736000000000, 0.0010370700000000, -0.0003727400000000 ]- atom: 65 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0000540900000000, 0.0001268400000000, -0.0001309400000000 ] - [ -0.0000346300000000, 0.0003335100000000, -0.0000594400000000 ] - [ -0.0002014300000000, -0.0002507800000000, 0.0000226100000000 ] - [ -0.0022187400000000, 0.0043044800000000, -0.0016207000000000 ] - [ -0.0005269300000000, -0.0000736600000000, 0.0008471400000000 ] - [ 0.0002605300000000, 0.0001590800000000, -0.0008492000000000 ] - [ 0.0005133000000000, -0.0001568900000000, -0.0007129000000000 ] - [ -0.0000549000000000, -0.0000606800000000, 0.0008705900000000 ] - [ -0.0003641600000000, -0.0003350900000000, 0.0006656000000000 ] - [ -0.0000542000000000, -0.0004371900000000, -0.0000518500000000 ] - [ -0.0000244900000000, 0.0004552300000000, -0.0000192200000000 ] - [ -0.0000901300000000, 0.0006230400000000, 0.0000636600000000 ] - [ 0.0038508900000000, 0.0799192300000000, 0.0098718300000000 ] - [ 0.0000325300000000, 0.0003331700000000, -0.0004170700000000 ] - [ 0.0000802000000000, -0.0003522100000000, -0.0001800600000000 ] - [ -0.0000207700000000, -0.0003299900000000, 0.0004283300000000 ] - [ -0.0006004800000000, -0.0002826600000000, 0.0000835500000000 ] - [ 0.0007949700000000, -0.0000870100000000, -0.0001534300000000 ] - [ 0.0005179900000000, 0.0002921500000000, 0.0000110300000000 ] - [ -0.0039925800000000, 0.0133434700000000, -0.0097137600000000 ] - [ 0.0000644000000000, -0.0007539300000000, 0.0010278500000000 ] - [ 0.0003612300000000, 0.0011836700000000, -0.0003596400000000 ] - [ 0.0002130900000000, 0.0007472000000000, -0.0006193300000000 ] - [ -0.0009665300000000, -0.0000740600000000, 0.0005386400000000 ] - [ 0.0002705900000000, 0.0002286800000000, 0.0003850100000000 ] - [ -0.0001301100000000, 0.0002174600000000, -0.0004503900000000 ] - [ -0.0000686000000000, -0.0002640100000000, -0.0004541200000000 ] - [ -0.0009413200000000, 0.0014410900000000, 0.0012949200000000 ] - [ 0.0006604200000000, -0.0004476600000000, -0.0005037600000000 ] - [ -0.0003730100000000, -0.0004281200000000, 0.0005140800000000 ] - [ -0.0002659900000000, 0.0014407700000000, 0.0005673700000000 ] - [ 0.0001362900000000, -0.0003522200000000, 0.0004599400000000 ] - [ -0.0000427600000000, 0.0000245500000000, -0.0005129200000000 ] - [ -0.0000662700000000, 0.0002816000000000, 0.0000732000000000 ] - [ -0.0000873900000000, -0.0000864000000000, 0.0003013200000000 ] - [ 0.0001370600000000, -0.0000800300000000, -0.0000533700000000 ] - [ -0.0000747400000000, 0.0003392200000000, 0.0001377200000000 ] - [ 0.0000745700000000, 0.0003989000000000, 0.0000895400000000 ] - [ -0.0009402000000000, 0.0000447700000000, -0.0002144900000000 ] - [ 0.0000726900000000, -0.0005639600000000, -0.0000607400000000 ] - [ 0.0005792400000000, 0.0012805500000000, 0.0003967000000000 ] - [ -0.0003889900000000, 0.0006245900000000, -0.0004564500000000 ] - [ -0.0004913500000000, 0.0000702400000000, -0.0001430700000000 ] - [ 0.0001921400000000, -0.0008525300000000, 0.0002674600000000 ] - [ -0.0009784500000000, -0.0007793900000000, 0.0000196000000000 ] - [ -0.0000676300000000, -0.0003598300000000, -0.0002644300000000 ] - [ -0.0000444800000000, 0.0003264500000000, -0.0002868000000000 ] - [ 0.0001935000000000, 0.0001419400000000, 0.0002332400000000 ] - [ 0.0033399600000000, -0.0009051500000000, 0.0012339500000000 ] - [ 0.0002043900000000, 0.0003728000000000, -0.0001833000000000 ] - [ 0.0004066700000000, -0.0000026100000000, -0.0002248800000000 ] - [ -0.0002176800000000, -0.0003737400000000, 0.0003018400000000 ] - [ 0.0003840700000000, 0.0029554600000000, 0.0032890200000000 ] - [ -0.0003181900000000, -0.0001090700000000, -0.0001137000000000 ] - [ -0.0003062700000000, 0.0001851700000000, -0.0001559100000000 ] - [ 0.0003838500000000, 0.0000679900000000, 0.0000777300000000 ] - [ 0.0073978800000000, 0.0135015500000000, -0.0013936700000000 ] - [ 0.0000064100000000, 0.0000165100000000, -0.0002459500000000 ] - [ 0.0000427300000000, 0.0000741700000000, -0.0003689800000000 ] - [ -0.0000184700000000, -0.0000337100000000, 0.0001810800000000 ] - [ -0.0043659100000000, 0.0087697000000000, -0.0010580300000000 ] - [ 0.0001272500000000, -0.0002372000000000, -0.0000861900000000 ] - [ 0.0000862800000000, 0.0002620100000000, -0.0002912400000000 ] - [ -0.0001016900000000, 0.0002697500000000, -0.0000566500000000 ] - [ -0.0011044600000000, -0.1252059100000000, -0.0002812000000000 ] - [ -0.0000957800000000, -0.0002874900000000, -0.0006508100000000 ] - [ -0.0001831400000000, 0.0003998900000000, -0.0008140100000000 ] - [ 0.0001847000000000, 0.0002647100000000, 0.0006520300000000 ] - [ -0.0006005200000000, 0.0002320400000000, -0.0003129100000000 ] - [ 0.0007900700000000, -0.0002546300000000, -0.0006413200000000 ] - [ 0.0003847700000000, -0.0001062700000000, 0.0000509000000000 ] - [ -0.0005720200000000, -0.0000074800000000, 0.0000206100000000 ] - [ -0.0003639800000000, -0.0000004900000000, 0.0008040500000000 ] - [ 0.0003050100000000, 0.0002384300000000, -0.0004431600000000 ] - [ -0.0002765300000000, -0.0015125200000000, -0.0005276700000000 ] - [ -0.0004678600000000, 0.0001525300000000, 0.0003555400000000 ]- atom: 65 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0001644000000000, 0.0002339700000000, -0.0000943100000000 ] - [ -0.0001815700000000, 0.0000348700000000, 0.0002840500000000 ] - [ -0.0000235600000000, -0.0001081600000000, 0.0002025800000000 ] - [ 0.0024494600000000, -0.0046487700000000, 0.0014147600000000 ] - [ 0.0000177300000000, 0.0003145600000000, 0.0007685000000000 ] - [ 0.0002508200000000, 0.0000839400000000, -0.0007686400000000 ] - [ -0.0000010800000000, -0.0000861700000000, -0.0009046400000000 ] - [ -0.0004589400000000, -0.0001786600000000, 0.0007418200000000 ] - [ 0.0005335500000000, -0.0006102400000000, -0.0006044300000000 ] - [ -0.0001031400000000, -0.0005133000000000, -0.0000209900000000 ] - [ -0.0001325900000000, 0.0004969000000000, -0.0000444500000000 ] - [ 0.0002505100000000, 0.0003243600000000, 0.0000039000000000 ] - [ -0.0045606000000000, -0.0837386900000000, -0.0101864700000000 ] - [ 0.0000668600000000, 0.0003394700000000, -0.0003445800000000 ] - [ 0.0000210300000000, -0.0003212400000000, -0.0005817300000000 ] - [ -0.0000772800000000, -0.0003427200000000, 0.0003325100000000 ] - [ -0.0005905400000000, -0.0001559400000000, 0.0000543300000000 ] - [ 0.0004020300000000, -0.0003494700000000, 0.0000105500000000 ] - [ 0.0006726900000000, 0.0001465500000000, -0.0001495000000000 ] - [ 0.0027714500000000, -0.0128810900000000, 0.0098629600000000 ] - [ -0.0006273600000000, -0.0005699300000000, 0.0002270900000000 ] - [ 0.0002145800000000, -0.0024604200000000, -0.0008929000000000 ] - [ 0.0003545200000000, 0.0005814900000000, -0.0006365300000000 ] - [ 0.0003865900000000, 0.0014028800000000, 0.0007227600000000 ] - [ -0.0000126300000000, 0.0001711900000000, 0.0003851800000000 ] - [ -0.0001300100000000, 0.0001851200000000, -0.0003237300000000 ] - [ -0.0001850200000000, -0.0001329400000000, -0.0003122700000000 ] - [ 0.0012061600000000, -0.0018631000000000, -0.0005327600000000 ] - [ 0.0001647500000000, -0.0004023000000000, -0.0006054000000000 ] - [ -0.0004481400000000, -0.0004214500000000, 0.0005969400000000 ] - [ -0.0005545800000000, -0.0005532700000000, 0.0005483800000000 ] - [ 0.0006774300000000, 0.0012004500000000, -0.0015766600000000 ] - [ 0.0001374100000000, 0.0000576800000000, 0.0003326100000000 ] - [ -0.0000254500000000, -0.0001978700000000, 0.0001050700000000 ] - [ -0.0000083000000000, 0.0000035000000000, -0.0001246700000000 ] - [ -0.0000473100000000, -0.0000005200000000, -0.0001227700000000 ] - [ -0.0001280800000000, 0.0004944800000000, -0.0001545600000000 ] - [ 0.0001347700000000, 0.0004355900000000, -0.0000669300000000 ] - [ 0.0011251300000000, -0.0008692300000000, 0.0002330600000000 ] - [ -0.0002851400000000, -0.0002688900000000, 0.0000399700000000 ] - [ 0.0001120900000000, 0.0000568900000000, 0.0004645100000000 ] - [ -0.0003064700000000, 0.0007092600000000, -0.0003972100000000 ] - [ -0.0002006500000000, -0.0014044700000000, -0.0007111400000000 ] - [ 0.0005028000000000, -0.0004828200000000, 0.0005868400000000 ] - [ 0.0011374300000000, 0.0001299900000000, 0.0006332700000000 ] - [ -0.0000716200000000, -0.0002951300000000, -0.0003863000000000 ] - [ -0.0000923500000000, 0.0003277000000000, -0.0003630400000000 ] - [ -0.0000604200000000, 0.0005163700000000, 0.0004200700000000 ] - [ -0.0037242100000000, 0.0016507200000000, -0.0008916300000000 ] - [ 0.0001161100000000, 0.0003793000000000, -0.0002368300000000 ] - [ -0.0000853500000000, -0.0007491000000000, -0.0001974700000000 ] - [ -0.0001012100000000, -0.0003792200000000, 0.0001172700000000 ] - [ 0.0002089500000000, -0.0031077200000000, -0.0029736900000000 ] - [ -0.0002940400000000, -0.0001375700000000, -0.0001432600000000 ] - [ -0.0003109700000000, 0.0000640400000000, -0.0001005500000000 ] - [ 0.0002270600000000, 0.0001803500000000, 0.0001796200000000 ] - [ -0.0075123400000000, -0.0136051800000000, 0.0020058200000000 ] - [ -0.0000248200000000, 0.0000543800000000, -0.0003227100000000 ] - [ -0.0000631700000000, -0.0001429800000000, -0.0002002800000000 ] - [ 0.0000369500000000, -0.0000359500000000, 0.0003901100000000 ] - [ 0.0042094600000000, -0.0095306400000000, 0.0012954100000000 ] - [ 0.0001084700000000, -0.0002861600000000, -0.0001782100000000 ] - [ 0.0001489000000000, 0.0002663000000000, 0.0000269800000000 ] - [ -0.0001334100000000, 0.0002549100000000, 0.0003261700000000 ] - [ 0.0020950700000000, 0.1293067500000000, 0.0025978500000000 ] - [ -0.0001056800000000, -0.0002679900000000, -0.0006730700000000 ] - [ -0.0000195800000000, 0.0001565100000000, -0.0005106700000000 ] - [ 0.0000170200000000, 0.0002907700000000, 0.0006719800000000 ] - [ -0.0000274100000000, -0.0000953200000000, 0.0003060400000000 ] - [ -0.0001603300000000, 0.0003852300000000, 0.0006675500000000 ] - [ 0.0002502200000000, -0.0000284600000000, -0.0000398200000000 ] - [ -0.0000584200000000, -0.0001359000000000, -0.0000350900000000 ] - [ -0.0003654000000000, 0.0004465200000000, 0.0000285400000000 ] - [ 0.0003926900000000, 0.0001914500000000, -0.0003390800000000 ] - [ 0.0009590400000000, 0.0010734200000000, -0.0002691700000000 ] - [ -0.0002249700000000, -0.0005888800000000, 0.0004331100000000 ]- atom: 65 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0005378000000000, -0.0002820900000000, -0.0004014200000000 ] - [ -0.0003056300000000, 0.0001883600000000, 0.0002848700000000 ] - [ 0.0001390600000000, -0.0001064300000000, 0.0002539700000000 ] - [ 0.0027982800000000, -0.0023119300000000, -0.0021374600000000 ] - [ -0.0000838200000000, 0.0001884200000000, 0.0007732200000000 ] - [ 0.0001251700000000, 0.0001104600000000, -0.0007445300000000 ] - [ 0.0002982700000000, 0.0000687700000000, -0.0009723400000000 ] - [ -0.0005040300000000, 0.0003870300000000, 0.0017557200000000 ] - [ 0.0004786800000000, -0.0007425900000000, -0.0006814300000000 ] - [ -0.0000958000000000, -0.0005203100000000, -0.0000204300000000 ] - [ -0.0002114700000000, 0.0007936100000000, 0.0000115100000000 ] - [ 0.0001715500000000, 0.0003036000000000, 0.0000925800000000 ] - [ -0.0013337100000000, 0.0099827400000000, 0.0121763200000000 ] - [ 0.0000745900000000, 0.0003734500000000, -0.0004169800000000 ] - [ 0.0001027900000000, -0.0002699300000000, -0.0003461400000000 ] - [ -0.0000745800000000, -0.0005264100000000, 0.0003498100000000 ] - [ -0.0008455700000000, 0.0000040400000000, 0.0002660800000000 ] - [ 0.0006171800000000, -0.0003922900000000, -0.0002750500000000 ] - [ 0.0006291900000000, 0.0001650400000000, -0.0001329400000000 ] - [ 0.0211537600000000, -0.0140291900000000, 0.0394781800000000 ] - [ -0.0004639700000000, -0.0006067400000000, 0.0004275800000000 ] - [ 0.0001074100000000, -0.0009234200000000, -0.0006335500000000 ] - [ 0.0003021300000000, 0.0006005200000000, -0.0006911800000000 ] - [ -0.0005253800000000, 0.0012400000000000, 0.0011711500000000 ] - [ -0.0002522100000000, 0.0003092000000000, 0.0005457100000000 ] - [ -0.0000374900000000, 0.0001419500000000, -0.0004678000000000 ] - [ -0.0001954100000000, -0.0003952500000000, -0.0004750500000000 ] - [ -0.0002081200000000, 0.0005651900000000, -0.0000914000000000 ] - [ 0.0002310400000000, -0.0003862900000000, -0.0012674200000000 ] - [ -0.0004522800000000, -0.0004513500000000, 0.0006449500000000 ] - [ -0.0003184500000000, 0.0008131000000000, 0.0006288700000000 ] - [ 0.0030948300000000, 0.0010260200000000, 0.0018265300000000 ] - [ -0.0002185200000000, 0.0000296300000000, -0.0002629700000000 ] - [ 0.0001635200000000, -0.0001306900000000, 0.0000459500000000 ] - [ -0.0002045800000000, -0.0001418200000000, 0.0000113200000000 ] - [ 0.0004136600000000, 0.0000104800000000, 0.0003038900000000 ] - [ -0.0002930100000000, 0.0005056200000000, 0.0001774500000000 ] - [ 0.0001825300000000, 0.0004765600000000, -0.0000229600000000 ] - [ -0.0004225300000000, -0.0002577500000000, 0.0001331800000000 ] - [ 0.0003094100000000, -0.0005602900000000, -0.0000881900000000 ] - [ 0.0002345800000000, 0.0002527400000000, 0.0011517400000000 ] - [ -0.0003439900000000, 0.0007058200000000, -0.0004351700000000 ] - [ -0.0002757900000000, -0.0010460700000000, -0.0005621500000000 ] - [ 0.0004390700000000, -0.0005992900000000, 0.0001716700000000 ] - [ 0.0006300700000000, -0.0005182300000000, 0.0004530000000000 ] - [ -0.0001018200000000, -0.0002688400000000, -0.0004003100000000 ] - [ -0.0001121700000000, 0.0003318900000000, -0.0003187900000000 ] - [ -0.0001306000000000, 0.0004582700000000, -0.0000805500000000 ] - [ -0.0009609600000000, -0.0002818800000000, 0.0004217700000000 ] - [ 0.0001310900000000, 0.0003918800000000, -0.0002166300000000 ] - [ 0.0000141900000000, -0.0005557400000000, -0.0002084800000000 ] - [ -0.0000611200000000, -0.0006038800000000, 0.0001391500000000 ] - [ 0.0028317200000000, 0.0102236300000000, 0.0084268800000000 ] - [ -0.0003021700000000, -0.0000997800000000, -0.0001159000000000 ] - [ -0.0003045900000000, 0.0000349100000000, -0.0001053100000000 ] - [ 0.0004226200000000, 0.0004746800000000, -0.0001414600000000 ] - [ -0.0040505400000000, -0.0067468700000000, -0.0007419800000000 ] - [ 0.0000054100000000, -0.0000265200000000, -0.0002963100000000 ] - [ -0.0001191600000000, -0.0000768400000000, -0.0002347500000000 ] - [ 0.0000218100000000, 0.0000781100000000, 0.0003940100000000 ] - [ -0.0011925000000000, 0.0027634100000000, 0.0011584500000000 ] - [ 0.0000908400000000, -0.0002560700000000, -0.0002150900000000 ] - [ 0.0001946800000000, 0.0002549100000000, -0.0002323100000000 ] - [ -0.0004252800000000, 0.0005742600000000, 0.0012897000000000 ] - [ -0.0160995800000000, -0.0012267000000000, -0.0689138200000000 ] - [ -0.0001108200000000, -0.0002874100000000, -0.0006049300000000 ] - [ -0.0001167000000000, 0.0001509600000000, -0.0005104800000000 ] - [ -0.0000386800000000, 0.0003081300000000, 0.0007307200000000 ] - [ -0.0003010000000000, -0.0002695200000000, -0.0002420800000000 ] - [ 0.0000421300000000, 0.0000483200000000, 0.0005060000000000 ] - [ 0.0002021700000000, -0.0000384600000000, -0.0000263900000000 ] - [ -0.0000399100000000, -0.0001289400000000, 0.0000005700000000 ] - [ -0.0062943700000000, 0.0007763100000000, 0.0079860700000000 ] - [ 0.0004626100000000, 0.0002483400000000, -0.0004981200000000 ] - [ 0.0008401500000000, 0.0004440600000000, -0.0000169800000000 ] - [ -0.0000656500000000, -0.0007386100000000, 0.0010586400000000 ]- atom: 65 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ -0.0003198800000000, 0.0006423000000000, 0.0001746800000000 ] - [ 0.0000792800000000, 0.0001695100000000, -0.0000497400000000 ] - [ -0.0003579500000000, -0.0002516000000000, -0.0000274700000000 ] - [ -0.0025776300000000, 0.0020152000000000, 0.0019110700000000 ] - [ -0.0004305200000000, 0.0000379800000000, 0.0008405800000000 ] - [ 0.0003858600000000, 0.0001320100000000, -0.0008736500000000 ] - [ 0.0002153900000000, -0.0003123200000000, -0.0006435300000000 ] - [ -0.0000161200000000, -0.0006205800000000, -0.0001395400000000 ] - [ -0.0003274000000000, -0.0002087100000000, 0.0007514800000000 ] - [ -0.0000598500000000, -0.0004304300000000, -0.0000527600000000 ] - [ 0.0000564500000000, 0.0001547700000000, -0.0000912600000000 ] - [ -0.0000211700000000, 0.0006486000000000, -0.0000257800000000 ] - [ 0.0012579800000000, -0.0092222000000000, -0.0112552300000000 ] - [ 0.0000240900000000, 0.0002986000000000, -0.0003458700000000 ] - [ -0.0000038200000000, -0.0004013700000000, -0.0004151000000000 ] - [ -0.0000219500000000, -0.0001464800000000, 0.0004125000000000 ] - [ -0.0003465500000000, -0.0004417200000000, -0.0001265000000000 ] - [ 0.0005740600000000, -0.0000466200000000, 0.0001371800000000 ] - [ 0.0005628300000000, 0.0002737400000000, -0.0000029100000000 ] - [ -0.0212976800000000, 0.0141658300000000, -0.0384549600000000 ] - [ -0.0000930200000000, -0.0007108800000000, 0.0008291500000000 ] - [ 0.0004739000000000, -0.0003984900000000, -0.0006395900000000 ] - [ 0.0002632200000000, 0.0007265600000000, -0.0005681000000000 ] - [ -0.0000761200000000, 0.0000843200000000, 0.0001231500000000 ] - [ 0.0005131900000000, 0.0000912800000000, 0.0002260000000000 ] - [ -0.0002216400000000, 0.0002629400000000, -0.0003077700000000 ] - [ -0.0000649000000000, -0.0000040500000000, -0.0002952600000000 ] - [ 0.0004693900000000, -0.0009685300000000, 0.0008606200000000 ] - [ 0.0006072800000000, -0.0004708800000000, 0.0001328500000000 ] - [ -0.0003676000000000, -0.0003977800000000, 0.0004670900000000 ] - [ -0.0005061200000000, 0.0000350400000000, 0.0004819500000000 ] - [ -0.0022590700000000, -0.0001904600000000, -0.0029070700000000 ] - [ 0.0003146300000000, 0.0000564600000000, 0.0000720900000000 ] - [ -0.0002543200000000, 0.0002123500000000, 0.0001384900000000 ] - [ 0.0001137400000000, 0.0000598000000000, 0.0001684000000000 ] - [ -0.0003204400000000, -0.0000920600000000, -0.0004798700000000 ] - [ 0.0000958800000000, 0.0003307200000000, -0.0001969500000000 ] - [ 0.0000257600000000, 0.0003564700000000, 0.0000456000000000 ] - [ 0.0006289200000000, -0.0005717400000000, -0.0001087100000000 ] - [ -0.0005165500000000, -0.0002743200000000, 0.0000672000000000 ] - [ 0.0004770100000000, 0.0010852500000000, -0.0003023200000000 ] - [ -0.0003509200000000, 0.0006284800000000, -0.0004199100000000 ] - [ -0.0004178800000000, -0.0002868200000000, -0.0002908000000000 ] - [ 0.0002541000000000, -0.0007381900000000, 0.0006795500000000 ] - [ -0.0004900300000000, -0.0001253800000000, 0.0001979800000000 ] - [ -0.0000379000000000, -0.0003859900000000, -0.0002493400000000 ] - [ -0.0000256200000000, 0.0003231300000000, -0.0003315200000000 ] - [ 0.0002710800000000, 0.0001964400000000, 0.0007386400000000 ] - [ 0.0005740100000000, 0.0010429600000000, -0.0000585100000000 ] - [ 0.0001900800000000, 0.0003601900000000, -0.0002038800000000 ] - [ 0.0003075000000000, -0.0001952200000000, -0.0002121600000000 ] - [ -0.0002599500000000, -0.0001493800000000, 0.0002813600000000 ] - [ -0.0022484200000000, -0.0105454600000000, -0.0082526100000000 ] - [ -0.0003106000000000, -0.0001478500000000, -0.0001412300000000 ] - [ -0.0003059100000000, 0.0002138000000000, -0.0001524500000000 ] - [ 0.0001945800000000, -0.0002236600000000, 0.0003982300000000 ] - [ 0.0040750600000000, 0.0068509600000000, 0.0012576700000000 ] - [ -0.0000237600000000, 0.0000969800000000, -0.0002719700000000 ] - [ 0.0000995200000000, 0.0000093800000000, -0.0003355300000000 ] - [ 0.0000002000000000, -0.0001493600000000, 0.0001770200000000 ] - [ 0.0009194900000000, -0.0032341400000000, -0.0009060400000000 ] - [ 0.0001438700000000, -0.0002676300000000, -0.0000486600000000 ] - [ 0.0000420500000000, 0.0002706200000000, -0.0000326800000000 ] - [ 0.0001910300000000, -0.0000537500000000, -0.0010356600000000 ] - [ 0.0150810100000000, 0.0007851300000000, 0.0697579900000000 ] - [ -0.0000913800000000, -0.0002681500000000, -0.0007198600000000 ] - [ -0.0000845600000000, 0.0004067100000000, -0.0008139900000000 ] - [ 0.0002421700000000, 0.0002489300000000, 0.0005941500000000 ] - [ -0.0003373900000000, 0.0004064600000000, 0.0002238600000000 ] - [ 0.0005882800000000, 0.0000810100000000, -0.0004912400000000 ] - [ 0.0004326500000000, -0.0001007800000000, 0.0000409900000000 ] - [ -0.0006036100000000, -0.0000113800000000, -0.0000109000000000 ] - [ 0.0058398800000000, -0.0003297500000000, -0.0075680600000000 ] - [ 0.0002346500000000, 0.0001871900000000, -0.0002835400000000 ] - [ -0.0001572700000000, -0.0008987900000000, -0.0007729500000000 ] - [ -0.0006145900000000, 0.0003248000000000, -0.0002741300000000 ]- atom: 69 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0020826800000000, 0.0007726000000000, 0.0020912200000000 ] - [ 0.0002726700000000, 0.0001378700000000, 0.0000537500000000 ] - [ 0.0011976600000000, -0.0009103400000000, 0.0008158700000000 ] - [ 0.0004680200000000, -0.0000093300000000, -0.0000060800000000 ] - [ -0.0000989500000000, 0.0019009500000000, -0.0023181300000000 ] - [ 0.0006033000000000, 0.0003353200000000, -0.0011727900000000 ] - [ 0.0003093500000000, -0.0002991300000000, -0.0006946800000000 ] - [ -0.0024813000000000, 0.0007811400000000, 0.0015621600000000 ] - [ -0.0027665700000000, -0.0014953200000000, 0.0010277900000000 ] - [ -0.0014204200000000, 0.0015644300000000, -0.0007456700000000 ] - [ -0.0000704600000000, 0.0004906900000000, -0.0001877800000000 ] - [ -0.0001939700000000, -0.0002037300000000, -0.0019994800000000 ] - [ -0.0003813400000000, 0.0007904900000000, 0.0011348500000000 ] - [ -0.0005128900000000, -0.0001495100000000, 0.0006105600000000 ] - [ 0.0000814100000000, -0.0004006200000000, -0.0004934600000000 ] - [ 0.0012521100000000, -0.0011799700000000, -0.0008844300000000 ] - [ -0.0008705600000000, -0.0001573700000000, -0.0001050300000000 ] - [ 0.0005397900000000, -0.0003242200000000, 0.0001013700000000 ] - [ 0.0004214700000000, 0.0007020900000000, -0.0001514800000000 ] - [ -0.0005491500000000, 0.0004187000000000, 0.0008600500000000 ] - [ -0.0005874700000000, -0.0002970800000000, -0.0005063300000000 ] - [ -0.0002306500000000, -0.0006170900000000, -0.0013088700000000 ] - [ -0.0001588300000000, 0.0009068700000000, -0.0007376500000000 ] - [ 0.0002072500000000, 0.0004600900000000, 0.0011258200000000 ] - [ 0.0079161100000000, 0.0001564900000000, -0.0027372500000000 ] - [ -0.0004733200000000, -0.0000140800000000, -0.0003412800000000 ] - [ -0.0003118700000000, 0.0000153300000000, -0.0005044900000000 ] - [ 0.0003242400000000, -0.0008307500000000, -0.0003403000000000 ] - [ 0.0005668500000000, -0.0009971400000000, 0.0003021400000000 ] - [ -0.0003318700000000, -0.0003889700000000, 0.0004116800000000 ] - [ -0.0005432500000000, 0.0003659000000000, 0.0004091700000000 ] - [ 0.0039009900000000, 0.0008575400000000, 0.0035600800000000 ] - [ 0.0001693900000000, 0.0022858400000000, -0.0004947800000000 ] - [ 0.0009565900000000, -0.0003798900000000, 0.0016366800000000 ] - [ -0.0000430900000000, -0.0001159800000000, 0.0002001900000000 ] - [ -0.0007712400000000, 0.0000946500000000, -0.0005628000000000 ] - [ 0.0017008200000000, 0.0001933200000000, -0.0011070900000000 ] - [ 0.0001352100000000, -0.0001960700000000, 0.0000862500000000 ] - [ 0.0000133600000000, -0.0003785200000000, 0.0001111600000000 ] - [ 0.0002014200000000, -0.0005695100000000, 0.0003144600000000 ] - [ 0.0007193900000000, 0.0002986900000000, 0.0007441400000000 ] - [ 0.0059232200000000, 0.0069210200000000, 0.0007417100000000 ] - [ -0.0003580900000000, -0.0006540600000000, -0.0004834800000000 ] - [ 0.0038947800000000, -0.0003276000000000, -0.0023856300000000 ] - [ 0.0005692100000000, 0.0002160500000000, -0.0008711700000000 ] - [ 0.0001349100000000, -0.0001642200000000, -0.0006995800000000 ] - [ -0.0001702600000000, 0.0003490500000000, -0.0002047900000000 ] - [ 0.0078812400000000, -0.0076599100000000, 0.0001802300000000 ] - [ 0.0020434100000000, 0.0001756300000000, 0.0031702300000000 ] - [ 0.0002548800000000, 0.0003059400000000, -0.0002121300000000 ] - [ 0.0001945400000000, -0.0003161700000000, -0.0002054800000000 ] - [ -0.0008977400000000, -0.0000955900000000, 0.0006315000000000 ] - [ 0.0011546300000000, -0.0005006600000000, -0.0009627000000000 ] - [ 0.0010618200000000, -0.0005122200000000, -0.0007322600000000 ] - [ -0.0003268500000000, 0.0000770600000000, 0.0000089100000000 ] - [ 0.0002499500000000, 0.0003885000000000, 0.0005713700000000 ] - [ 0.0002807700000000, -0.0002504900000000, 0.0006347800000000 ] - [ 0.0014612800000000, -0.0007271800000000, 0.0007994400000000 ] - [ 0.0000521200000000, 0.0000234900000000, -0.0002607600000000 ] - [ 0.0013087700000000, 0.0006888100000000, 0.0008822700000000 ] - [ -0.0001411500000000, -0.0002569900000000, -0.0003616500000000 ] - [ -0.0006252300000000, 0.0000897100000000, -0.0009034600000000 ] - [ -0.0000734600000000, 0.0002344500000000, -0.0000681700000000 ] - [ -0.0014526000000000, 0.0003558100000000, -0.0000888100000000 ] - [ 0.0007209800000000, -0.0005658500000000, 0.0008286000000000 ] - [ -0.0001259800000000, -0.0007503500000000, -0.0009482100000000 ] - [ -0.0002027200000000, 0.0003447400000000, -0.0008061200000000 ] - [ -0.0003263600000000, 0.0005376400000000, 0.0008477900000000 ] - [ -0.0365648300000000, -0.0020781700000000, 0.0017650700000000 ] - [ -0.0001542900000000, 0.0002128000000000, 0.0001534400000000 ] - [ 0.0009496100000000, 0.0004648700000000, -0.0009078400000000 ] - [ -0.0005529200000000, -0.0001277600000000, -0.0006119100000000 ] - [ 0.0014101400000000, 0.0001605100000000, 0.0003406700000000 ] - [ 0.0007804100000000, 0.0003786600000000, -0.0005952200000000 ] - [ 0.0001466600000000, -0.0003702200000000, 0.0001346300000000 ] - [ 0.0002562700000000, -0.0001816400000000, 0.0008591200000000 ]- atom: 69 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ -0.0018838900000000, -0.0004161200000000, -0.0023152600000000 ] - [ -0.0004922900000000, 0.0002223800000000, 0.0001718200000000 ] - [ -0.0014314900000000, 0.0005563100000000, -0.0005933000000000 ] - [ -0.0002507600000000, -0.0003499400000000, -0.0002190300000000 ] - [ -0.0003960800000000, -0.0016751200000000, 0.0039641400000000 ] - [ -0.0000930600000000, -0.0000884300000000, -0.0004394400000000 ] - [ 0.0001997400000000, 0.0000577200000000, -0.0009234200000000 ] - [ 0.0019717900000000, -0.0010213300000000, 0.0000548500000000 ] - [ 0.0029094200000000, 0.0005466400000000, -0.0009657000000000 ] - [ 0.0012756300000000, -0.0025106800000000, 0.0006645100000000 ] - [ -0.0000849600000000, 0.0004602900000000, 0.0001149600000000 ] - [ 0.0003417100000000, 0.0011629500000000, 0.0020703300000000 ] - [ 0.0002864400000000, -0.0001178600000000, -0.0003766600000000 ] - [ 0.0006274800000000, 0.0008192300000000, -0.0013699300000000 ] - [ 0.0000193700000000, -0.0002700800000000, -0.0002678800000000 ] - [ -0.0013369200000000, 0.0004983000000000, 0.0016279300000000 ] - [ -0.0003198900000000, -0.0002765900000000, 0.0002444800000000 ] - [ 0.0006526400000000, -0.0001140400000000, -0.0002377400000000 ] - [ 0.0007725900000000, -0.0002683600000000, 0.0000170500000000 ] - [ -0.0006387100000000, 0.0000194200000000, -0.0007118200000000 ] - [ 0.0000323200000000, -0.0010276900000000, 0.0017689200000000 ] - [ 0.0007945600000000, -0.0007089800000000, 0.0000479000000000 ] - [ 0.0007276300000000, 0.0004169700000000, -0.0005214200000000 ] - [ -0.0007729500000000, 0.0008689700000000, 0.0001377100000000 ] - [ -0.0080479500000000, 0.0002086600000000, 0.0036611900000000 ] - [ 0.0002165700000000, 0.0004166000000000, -0.0004299700000000 ] - [ 0.0000535000000000, -0.0004168000000000, -0.0002653300000000 ] - [ -0.0000623900000000, 0.0004281000000000, 0.0011111200000000 ] - [ 0.0002550100000000, 0.0001512000000000, -0.0014302500000000 ] - [ -0.0004901400000000, -0.0004611700000000, 0.0007002500000000 ] - [ -0.0002771800000000, 0.0004842600000000, 0.0007030200000000 ] - [ -0.0031393200000000, -0.0000469200000000, -0.0047940300000000 ] - [ -0.0000762200000000, -0.0022280300000000, 0.0003295600000000 ] - [ -0.0010331000000000, 0.0004685000000000, -0.0014753300000000 ] - [ -0.0000483000000000, 0.0000353400000000, -0.0000235800000000 ] - [ 0.0008581100000000, -0.0001774700000000, 0.0003856600000000 ] - [ -0.0019138400000000, 0.0006308000000000, 0.0010941200000000 ] - [ 0.0000767600000000, 0.0010325500000000, -0.0000626900000000 ] - [ 0.0001958400000000, -0.0004547400000000, -0.0000892700000000 ] - [ -0.0004051200000000, -0.0002639800000000, -0.0003361300000000 ] - [ -0.0000297200000000, 0.0010409100000000, 0.0001058000000000 ] - [ -0.0064854300000000, -0.0053899500000000, -0.0015243200000000 ] - [ -0.0003355300000000, -0.0006810500000000, -0.0003690300000000 ] - [ -0.0031722400000000, -0.0010158300000000, 0.0031704900000000 ] - [ -0.0004311900000000, -0.0008662900000000, 0.0015156500000000 ] - [ -0.0002813400000000, -0.0004837500000000, 0.0000429700000000 ] - [ 0.0000298600000000, 0.0003060800000000, -0.0004458500000000 ] - [ -0.0075240000000000, 0.0080617800000000, 0.0004258900000000 ] - [ -0.0022757500000000, 0.0005378600000000, -0.0026711300000000 ] - [ 0.0000686900000000, 0.0004399600000000, -0.0002097600000000 ] - [ 0.0001249200000000, -0.0004362000000000, -0.0002144400000000 ] - [ 0.0005818100000000, -0.0006588300000000, -0.0002110300000000 ] - [ -0.0005367800000000, 0.0002582000000000, 0.0012322200000000 ] - [ -0.0016917800000000, 0.0002940200000000, 0.0004804400000000 ] - [ -0.0002870500000000, 0.0001704700000000, -0.0002672100000000 ] - [ 0.0003623900000000, -0.0001401300000000, -0.0003126200000000 ] - [ -0.0002602700000000, 0.0003188500000000, -0.0000662300000000 ] - [ -0.0014611300000000, 0.0007879800000000, -0.0013572800000000 ] - [ -0.0000709800000000, -0.0000933600000000, -0.0003084700000000 ] - [ -0.0012948800000000, -0.0007589300000000, -0.0002968700000000 ] - [ -0.0000909300000000, -0.0002686000000000, 0.0006304300000000 ] - [ 0.0008708200000000, -0.0006167700000000, 0.0006451100000000 ] - [ 0.0003071800000000, 0.0002892200000000, -0.0001958900000000 ] - [ 0.0012149500000000, 0.0001705600000000, 0.0003529000000000 ] - [ -0.0005228000000000, 0.0000093400000000, 0.0004877200000000 ] - [ -0.0000787500000000, 0.0001963600000000, -0.0003773300000000 ] - [ 0.0000009900000000, 0.0002102300000000, -0.0005187200000000 ] - [ 0.0005271300000000, 0.0000242900000000, 0.0004765900000000 ] - [ 0.0358621800000000, 0.0023762300000000, -0.0018759600000000 ] - [ 0.0007874900000000, -0.0000740100000000, -0.0001405400000000 ] - [ -0.0003178100000000, -0.0005988800000000, 0.0009136800000000 ] - [ -0.0000805100000000, -0.0000113400000000, 0.0005982100000000 ] - [ -0.0021061600000000, 0.0002710100000000, 0.0004480100000000 ] - [ -0.0000775200000000, 0.0000515700000000, -0.0001860100000000 ] - [ 0.0005544200000000, -0.0000636000000000, -0.0009174700000000 ] - [ -0.0009528500000000, -0.0002482600000000, -0.0000812800000000 ]- atom: 69 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0010665200000000, 0.0001416700000000, -0.0012750900000000 ] - [ 0.0002516000000000, 0.0003069500000000, -0.0000101900000000 ] - [ -0.0010077700000000, 0.0003906300000000, -0.0005151200000000 ] - [ 0.0002982300000000, 0.0002490300000000, -0.0000863700000000 ] - [ 0.0013411700000000, -0.0007309800000000, -0.0009593000000000 ] - [ 0.0005469300000000, 0.0001352600000000, -0.0010344200000000 ] - [ 0.0001171000000000, -0.0000917100000000, -0.0007465100000000 ] - [ 0.0000622400000000, -0.0000246300000000, 0.0017266100000000 ] - [ 0.0004391700000000, -0.0002437600000000, -0.0007463600000000 ] - [ -0.0003961000000000, 0.0007957200000000, -0.0005905200000000 ] - [ 0.0001549300000000, 0.0004971100000000, 0.0002825300000000 ] - [ -0.0002575400000000, 0.0003214000000000, 0.0021317000000000 ] - [ -0.0001330500000000, 0.0003646800000000, 0.0001152000000000 ] - [ -0.0016053200000000, 0.0013439000000000, -0.0015228100000000 ] - [ -0.0001220700000000, -0.0005801300000000, -0.0006583800000000 ] - [ -0.0000837600000000, 0.0005737200000000, 0.0007582600000000 ] - [ -0.0005549900000000, -0.0003389000000000, 0.0004525600000000 ] - [ 0.0006341700000000, -0.0002227500000000, 0.0001200500000000 ] - [ 0.0007229500000000, -0.0002256300000000, 0.0001558500000000 ] - [ -0.0005238800000000, 0.0001644200000000, 0.0007955800000000 ] - [ -0.0005096300000000, -0.0001196700000000, 0.0004123200000000 ] - [ -0.0002847100000000, -0.0008366900000000, -0.0012667000000000 ] - [ 0.0004923600000000, 0.0006790100000000, -0.0004480200000000 ] - [ -0.0007447600000000, 0.0004099600000000, 0.0010837800000000 ] - [ 0.0007150800000000, 0.0000764900000000, 0.0010197500000000 ] - [ -0.0004139300000000, 0.0000865400000000, -0.0003592300000000 ] - [ 0.0000379600000000, -0.0003824300000000, -0.0002628800000000 ] - [ 0.0001433900000000, -0.0001821200000000, 0.0002896200000000 ] - [ 0.0009618600000000, 0.0000234900000000, -0.0015026000000000 ] - [ -0.0006299800000000, -0.0005626600000000, 0.0003480100000000 ] - [ -0.0002939400000000, 0.0004730300000000, 0.0005489800000000 ] - [ 0.0015678900000000, 0.0003400400000000, 0.0016208200000000 ] - [ 0.0004372200000000, 0.0046558600000000, -0.0007013900000000 ] - [ 0.0005973300000000, -0.0002823700000000, 0.0023752600000000 ] - [ -0.0002439500000000, -0.0000927200000000, -0.0002517500000000 ] - [ -0.0001106000000000, 0.0003867600000000, -0.0005492400000000 ] - [ 0.0000248700000000, 0.0004297400000000, 0.0005685600000000 ] - [ -0.0002409800000000, 0.0005915300000000, -0.0003858700000000 ] - [ 0.0002031700000000, -0.0005578000000000, 0.0000671600000000 ] - [ 0.0004439500000000, -0.0003027700000000, -0.0011063100000000 ] - [ -0.0003886200000000, 0.0005732400000000, -0.0003810900000000 ] - [ 0.0053254400000000, 0.0072546700000000, -0.0004078000000000 ] - [ -0.0001396300000000, -0.0007728700000000, -0.0003521900000000 ] - [ 0.0006703500000000, -0.0003115800000000, 0.0006748100000000 ] - [ 0.0000240300000000, -0.0001939300000000, 0.0005000800000000 ] - [ 0.0005443900000000, -0.0000321600000000, 0.0000863500000000 ] - [ -0.0000706600000000, 0.0002401200000000, -0.0002432500000000 ] - [ -0.0078998800000000, 0.0087595400000000, 0.0009911500000000 ] - [ -0.0006893400000000, 0.0010788400000000, 0.0005324700000000 ] - [ 0.0015043300000000, 0.0003589500000000, -0.0002892300000000 ] - [ 0.0001892700000000, -0.0006215500000000, -0.0002948400000000 ] - [ -0.0004693800000000, -0.0001921600000000, -0.0003750400000000 ] - [ 0.0003428400000000, 0.0000900400000000, -0.0000572500000000 ] - [ -0.0005322500000000, 0.0004789300000000, 0.0010723400000000 ] - [ -0.0002099600000000, 0.0003218100000000, -0.0000067800000000 ] - [ 0.0005988600000000, -0.0000006500000000, 0.0001047400000000 ] - [ -0.0000788600000000, 0.0001666300000000, 0.0003194600000000 ] - [ 0.0010625400000000, 0.0043555200000000, -0.0039762300000000 ] - [ -0.0000992900000000, -0.0000603700000000, -0.0003008600000000 ] - [ -0.0002609200000000, -0.0015272800000000, -0.0002583800000000 ] - [ -0.0001882000000000, -0.0003693400000000, 0.0001846800000000 ] - [ 0.0004308000000000, -0.0006245100000000, 0.0004041500000000 ] - [ -0.0000415500000000, 0.0002834700000000, -0.0001772400000000 ] - [ 0.0003468000000000, 0.0001556000000000, 0.0002117700000000 ] - [ -0.0004029900000000, -0.0001136700000000, 0.0001889700000000 ] - [ 0.0003054700000000, -0.0005970100000000, -0.0005443800000000 ] - [ -0.0002270200000000, 0.0002394000000000, -0.0006612500000000 ] - [ -0.0001169700000000, 0.0003417700000000, 0.0006689900000000 ] - [ -0.0027193800000000, -0.0283523600000000, 0.0027678100000000 ] - [ 0.0001726500000000, 0.0011206200000000, 0.0005877400000000 ] - [ 0.0008501700000000, -0.0012412600000000, -0.0007669000000000 ] - [ -0.0002591500000000, 0.0006758400000000, 0.0002052300000000 ] - [ -0.0002613000000000, -0.0005689600000000, 0.0002212600000000 ] - [ -0.0001274400000000, 0.0020106800000000, -0.0000152800000000 ] - [ -0.0000283800000000, -0.0013240800000000, -0.0011414200000000 ] - [ -0.0002598700000000, 0.0007388800000000, 0.0006338400000000 ]- atom: 69 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0008479900000000, 0.0002293300000000, 0.0010686800000000 ] - [ -0.0004697400000000, 0.0000524100000000, 0.0002353200000000 ] - [ 0.0007833600000000, -0.0007455100000000, 0.0007411700000000 ] - [ -0.0000783200000000, -0.0006104200000000, -0.0001409500000000 ] - [ -0.0018557700000000, 0.0009996000000000, 0.0025755800000000 ] - [ -0.0000368700000000, 0.0001092300000000, -0.0005811800000000 ] - [ 0.0003922800000000, -0.0001500900000000, -0.0008708400000000 ] - [ -0.0005899300000000, -0.0002072100000000, -0.0001101800000000 ] - [ -0.0002848900000000, -0.0006953000000000, 0.0008166600000000 ] - [ 0.0002565400000000, -0.0017477400000000, 0.0005135700000000 ] - [ -0.0003087600000000, 0.0004530900000000, -0.0003533100000000 ] - [ 0.0004156100000000, 0.0006343100000000, -0.0020493500000000 ] - [ 0.0000370100000000, 0.0003068400000000, 0.0006428100000000 ] - [ 0.0016942400000000, -0.0006729500000000, 0.0007422000000000 ] - [ 0.0002200800000000, -0.0000926700000000, -0.0001034300000000 ] - [ -0.0000172300000000, -0.0012483700000000, 0.0000033400000000 ] - [ -0.0006386000000000, -0.0000987300000000, -0.0003171500000000 ] - [ 0.0005585900000000, -0.0002147400000000, -0.0002569000000000 ] - [ 0.0004714000000000, 0.0006630600000000, -0.0002930900000000 ] - [ -0.0006636700000000, 0.0002746400000000, -0.0006521300000000 ] - [ -0.0000382100000000, -0.0011973100000000, 0.0008432200000000 ] - [ 0.0008483900000000, -0.0004896300000000, 0.0000049900000000 ] - [ 0.0000751400000000, 0.0006477300000000, -0.0008103400000000 ] - [ 0.0001791600000000, 0.0009218700000000, 0.0001725900000000 ] - [ -0.0004625100000000, 0.0003265900000000, -0.0002470900000000 ] - [ 0.0001562900000000, 0.0003163300000000, -0.0004115700000000 ] - [ -0.0002953200000000, -0.0000189700000000, -0.0005075000000000 ] - [ 0.0001187500000000, -0.0002227700000000, 0.0004795900000000 ] - [ -0.0001373300000000, -0.0008865800000000, 0.0003873000000000 ] - [ -0.0001927500000000, -0.0002878700000000, 0.0007626200000000 ] - [ -0.0005256800000000, 0.0003776000000000, 0.0005632200000000 ] - [ -0.0007636600000000, 0.0005186200000000, -0.0027708100000000 ] - [ -0.0004369200000000, -0.0047878100000000, 0.0006174000000000 ] - [ -0.0006804200000000, 0.0003687500000000, -0.0021948700000000 ] - [ 0.0001526300000000, 0.0000122100000000, 0.0004290300000000 ] - [ 0.0002035700000000, -0.0004671700000000, 0.0003733200000000 ] - [ -0.0002233400000000, 0.0004022100000000, -0.0006098600000000 ] - [ 0.0004488500000000, 0.0002512300000000, 0.0004063700000000 ] - [ 0.0000057400000000, -0.0002755700000000, -0.0000463500000000 ] - [ -0.0006574700000000, -0.0005282200000000, 0.0011034700000000 ] - [ 0.0010881200000000, 0.0007542400000000, 0.0012431900000000 ] - [ -0.0058353200000000, -0.0057703200000000, -0.0004073000000000 ] - [ -0.0005540500000000, -0.0005614500000000, -0.0005011500000000 ] - [ 0.0000121100000000, -0.0010131200000000, 0.0002030600000000 ] - [ 0.0001115500000000, -0.0004636100000000, 0.0001458100000000 ] - [ -0.0006845800000000, -0.0006017100000000, -0.0007502900000000 ] - [ -0.0000679900000000, 0.0004150200000000, -0.0004076900000000 ] - [ 0.0082756800000000, -0.0082549200000000, -0.0003872700000000 ] - [ 0.0003743100000000, -0.0003255000000000, -0.0001211900000000 ] - [ -0.0011720900000000, 0.0004163800000000, -0.0001312800000000 ] - [ 0.0001304100000000, -0.0001313600000000, -0.0001256900000000 ] - [ 0.0001545100000000, -0.0005581800000000, 0.0007937900000000 ] - [ 0.0002714000000000, -0.0003349500000000, 0.0003230200000000 ] - [ -0.0001134900000000, -0.0006204600000000, -0.0012861500000000 ] - [ -0.0004034400000000, -0.0000729100000000, -0.0002514100000000 ] - [ 0.0000120700000000, 0.0002475500000000, 0.0001505500000000 ] - [ 0.0001001000000000, -0.0000984200000000, 0.0002518200000000 ] - [ -0.0010602800000000, -0.0041318300000000, 0.0032585600000000 ] - [ 0.0000807000000000, -0.0000092600000000, -0.0002712000000000 ] - [ 0.0002782000000000, 0.0014562800000000, 0.0008295200000000 ] - [ -0.0000433500000000, -0.0001561600000000, 0.0000838300000000 ] - [ -0.0002015300000000, 0.0000957200000000, -0.0006672600000000 ] - [ 0.0002755700000000, 0.0002415000000000, -0.0000871500000000 ] - [ -0.0005818900000000, 0.0003685200000000, 0.0000513600000000 ] - [ 0.0006016400000000, -0.0004420300000000, 0.0011307100000000 ] - [ -0.0005060300000000, 0.0000422000000000, -0.0007767400000000 ] - [ 0.0000251200000000, 0.0003164600000000, -0.0006638200000000 ] - [ 0.0003216500000000, 0.0002135100000000, 0.0006553600000000 ] - [ 0.0017515200000000, 0.0283027400000000, -0.0027258400000000 ] - [ 0.0004629900000000, -0.0009787200000000, -0.0005724300000000 ] - [ -0.0002177500000000, 0.0010998200000000, 0.0007796300000000 ] - [ -0.0003744400000000, -0.0008114900000000, -0.0002226900000000 ] - [ -0.0004323100000000, 0.0009977700000000, 0.0005621700000000 ] - [ 0.0008204000000000, -0.0015718000000000, -0.0007654300000000 ] - [ 0.0007252000000000, 0.0008880100000000, 0.0003589300000000 ] - [ -0.0004369700000000, -0.0011675500000000, 0.0001451600000000 ]- atom: 69 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ 0.0000887000000000, -0.0009745700000000, -0.0023222100000000 ] - [ -0.0002791400000000, 0.0001720900000000, 0.0001408300000000 ] - [ 0.0000468800000000, -0.0003304400000000, 0.0006273600000000 ] - [ 0.0006191400000000, -0.0001153900000000, 0.0002352900000000 ] - [ -0.0036608600000000, -0.0023900400000000, 0.0020742900000000 ] - [ 0.0002151300000000, 0.0001555800000000, -0.0006668400000000 ] - [ 0.0003202200000000, -0.0001510700000000, -0.0007289400000000 ] - [ -0.0003293800000000, 0.0005808300000000, 0.0020262100000000 ] - [ 0.0015969100000000, -0.0019668600000000, 0.0011694600000000 ] - [ -0.0000794900000000, -0.0004299700000000, -0.0006405500000000 ] - [ -0.0002847700000000, 0.0002801600000000, 0.0003209100000000 ] - [ -0.0014014000000000, 0.0028375200000000, 0.0001807100000000 ] - [ -0.0003540200000000, 0.0011475600000000, 0.0008764100000000 ] - [ 0.0012518900000000, -0.0003181700000000, -0.0025816700000000 ] - [ 0.0000817900000000, -0.0002217500000000, 0.0000556700000000 ] - [ -0.0003075900000000, -0.0000491900000000, 0.0009761100000000 ] - [ -0.0008981900000000, -0.0000459800000000, 0.0005878500000000 ] - [ 0.0005456800000000, -0.0002081900000000, -0.0003709000000000 ] - [ 0.0006946300000000, 0.0001331000000000, 0.0002703400000000 ] - [ -0.0000419500000000, 0.0002638600000000, 0.0009192700000000 ] - [ -0.0000898200000000, -0.0004206300000000, 0.0004822000000000 ] - [ 0.0005122900000000, -0.0005710300000000, -0.0004505500000000 ] - [ 0.0000763700000000, 0.0008975200000000, -0.0006769500000000 ] - [ -0.0012588900000000, 0.0009377600000000, -0.0003417800000000 ] - [ -0.0042107000000000, 0.0009288200000000, 0.0031063100000000 ] - [ -0.0000097400000000, 0.0002224000000000, -0.0004200800000000 ] - [ -0.0001017900000000, -0.0002136900000000, -0.0004305100000000 ] - [ -0.0001822600000000, -0.0006161600000000, -0.0003070700000000 ] - [ 0.0011525300000000, 0.0003081500000000, -0.0006429300000000 ] - [ -0.0003669200000000, -0.0003824700000000, 0.0006600400000000 ] - [ -0.0004177800000000, 0.0004583600000000, 0.0005341700000000 ] - [ 0.0032406400000000, 0.0012935800000000, 0.0037083800000000 ] - [ -0.0002001100000000, -0.0017518100000000, -0.0012134600000000 ] - [ -0.0001209300000000, 0.0005402900000000, -0.0002734500000000 ] - [ 0.0000602200000000, -0.0000022300000000, -0.0000090500000000 ] - [ 0.0018736000000000, -0.0002353400000000, 0.0017385500000000 ] - [ -0.0032177000000000, 0.0015682100000000, 0.0069523200000000 ] - [ 0.0001075200000000, 0.0004564100000000, 0.0003376400000000 ] - [ 0.0001139100000000, -0.0003553400000000, -0.0001370700000000 ] - [ 0.0002749800000000, -0.0007696700000000, -0.0006894300000000 ] - [ 0.0005961500000000, 0.0009088000000000, 0.0011183300000000 ] - [ -0.0011655600000000, -0.0011673500000000, 0.0003250800000000 ] - [ -0.0003787100000000, -0.0005397900000000, -0.0004738600000000 ] - [ -0.0029008400000000, -0.0009735100000000, 0.0040747400000000 ] - [ 0.0008588000000000, -0.0002371600000000, 0.0012468400000000 ] - [ -0.0008031800000000, 0.0000154100000000, -0.0005189200000000 ] - [ 0.0002227700000000, 0.0004645100000000, -0.0004826800000000 ] - [ -0.0026952800000000, 0.0028924600000000, 0.0003494200000000 ] - [ 0.0030981600000000, 0.0000371000000000, 0.0041727500000000 ] - [ 0.0003343700000000, 0.0003076800000000, 0.0002037800000000 ] - [ 0.0001359100000000, -0.0003392700000000, -0.0002478700000000 ] - [ 0.0003658000000000, -0.0009637000000000, 0.0005053300000000 ] - [ -0.0001450300000000, -0.0004433500000000, -0.0009736600000000 ] - [ -0.0012947000000000, 0.0007816700000000, 0.0005333200000000 ] - [ -0.0002594300000000, 0.0001751800000000, -0.0004070700000000 ] - [ 0.0006195700000000, 0.0000754500000000, -0.0000103900000000 ] - [ -0.0004853200000000, 0.0001685400000000, -0.0003607500000000 ] - [ 0.0001565800000000, -0.0036415300000000, 0.0045000200000000 ] - [ 0.0000063500000000, -0.0000791600000000, -0.0005741300000000 ] - [ -0.0003979900000000, -0.0003012600000000, 0.0002562200000000 ] - [ -0.0009796500000000, -0.0001688100000000, -0.0007560400000000 ] - [ -0.0000752400000000, -0.0002935700000000, -0.0004357700000000 ] - [ 0.0001678400000000, 0.0002280900000000, -0.0002327200000000 ] - [ 0.0005597600000000, 0.0004627900000000, 0.0003750300000000 ] - [ 0.0003902100000000, -0.0005106000000000, 0.0004931800000000 ] - [ -0.0005305200000000, 0.0004683700000000, -0.0002025400000000 ] - [ 0.0000015000000000, 0.0003059100000000, -0.0006433600000000 ] - [ 0.0003616100000000, 0.0001903200000000, 0.0006627700000000 ] - [ 0.0102109100000000, 0.0033026900000000, -0.0300045200000000 ] - [ 0.0005720400000000, -0.0005301500000000, 0.0000075100000000 ] - [ -0.0007161100000000, -0.0009445300000000, -0.0000238200000000 ] - [ -0.0008516800000000, -0.0002634700000000, 0.0014442300000000 ] - [ -0.0005809500000000, 0.0005570200000000, 0.0002480700000000 ] - [ -0.0000841800000000, -0.0001208800000000, -0.0007751600000000 ] - [ 0.0007936700000000, -0.0004431500000000, 0.0004138800000000 ] - [ -0.0001672700000000, -0.0000429600000000, 0.0011159200000000 ]- atom: 69 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ 0.0001357500000000, 0.0013351300000000, 0.0020925100000000 ] - [ 0.0000583600000000, 0.0001859600000000, 0.0000857800000000 ] - [ -0.0002639600000000, -0.0000299100000000, -0.0003986500000000 ] - [ -0.0003990200000000, -0.0002418200000000, -0.0004601600000000 ] - [ 0.0031107500000000, 0.0026017800000000, -0.0004486900000000 ] - [ 0.0002937800000000, 0.0000866700000000, -0.0009487600000000 ] - [ 0.0001906600000000, -0.0000914200000000, -0.0008882700000000 ] - [ -0.0001954300000000, -0.0008193400000000, -0.0004140700000000 ] - [ -0.0014288500000000, 0.0010170500000000, -0.0010959100000000 ] - [ -0.0000634500000000, -0.0005359200000000, 0.0005726100000000 ] - [ 0.0001305500000000, 0.0006693300000000, -0.0003925300000000 ] - [ 0.0015603200000000, -0.0018917800000000, -0.0000982100000000 ] - [ 0.0002548800000000, -0.0004737900000000, -0.0001126700000000 ] - [ -0.0011535500000000, 0.0009761300000000, 0.0018303400000000 ] - [ 0.0000194300000000, -0.0004490400000000, -0.0008158900000000 ] - [ 0.0002074200000000, -0.0006204600000000, -0.0002096600000000 ] - [ -0.0002937300000000, -0.0003922000000000, -0.0004520700000000 ] - [ 0.0006457500000000, -0.0002295900000000, 0.0002322800000000 ] - [ 0.0004965900000000, 0.0003057300000000, -0.0004091500000000 ] - [ -0.0011460200000000, 0.0001739000000000, -0.0007751200000000 ] - [ -0.0004698600000000, -0.0009003200000000, 0.0007837800000000 ] - [ 0.0000558300000000, -0.0007544800000000, -0.0008058600000000 ] - [ 0.0004895400000000, 0.0004289600000000, -0.0005826100000000 ] - [ 0.0006943900000000, 0.0003918700000000, 0.0016100400000000 ] - [ 0.0043601100000000, -0.0005344900000000, -0.0023075100000000 ] - [ -0.0002476100000000, 0.0001791500000000, -0.0003510100000000 ] - [ -0.0001578200000000, -0.0001854400000000, -0.0003409900000000 ] - [ 0.0004457700000000, 0.0002108700000000, 0.0010747300000000 ] - [ -0.0003157300000000, -0.0011502100000000, -0.0004776700000000 ] - [ -0.0004538300000000, -0.0004672400000000, 0.0004517700000000 ] - [ -0.0004027700000000, 0.0003922300000000, 0.0005780400000000 ] - [ -0.0025179400000000, -0.0004937800000000, -0.0049618300000000 ] - [ 0.0002742800000000, 0.0017986600000000, 0.0010418000000000 ] - [ 0.0000310900000000, -0.0004572100000000, 0.0004378700000000 ] - [ -0.0001506900000000, -0.0000790000000000, 0.0001882300000000 ] - [ -0.0017905600000000, 0.0001540900000000, -0.0019488200000000 ] - [ 0.0028918000000000, -0.0007823700000000, -0.0065713400000000 ] - [ 0.0001016000000000, 0.0003814000000000, -0.0003168000000000 ] - [ 0.0000935300000000, -0.0004770600000000, 0.0001578800000000 ] - [ -0.0004833600000000, -0.0000629900000000, 0.0006714300000000 ] - [ 0.0000914000000000, 0.0004260600000000, -0.0002612000000000 ] - [ 0.0004458700000000, 0.0024950700000000, -0.0011668800000000 ] - [ -0.0003169300000000, -0.0007946700000000, -0.0003799000000000 ] - [ 0.0037411800000000, -0.0003785000000000, -0.0034759300000000 ] - [ -0.0007283600000000, -0.0004151100000000, -0.0005924300000000 ] - [ 0.0006650400000000, -0.0006632100000000, -0.0001395800000000 ] - [ -0.0003606400000000, 0.0001913800000000, -0.0001682400000000 ] - [ 0.0028489000000000, -0.0022326200000000, 0.0003188600000000 ] - [ -0.0033278500000000, 0.0006937700000000, -0.0036866100000000 ] - [ -0.0000183500000000, 0.0004468900000000, -0.0006234500000000 ] - [ 0.0001835300000000, -0.0004133500000000, -0.0001724600000000 ] - [ -0.0006840200000000, 0.0002149200000000, -0.0000875200000000 ] - [ 0.0007534400000000, 0.0001946600000000, 0.0012337800000000 ] - [ 0.0006712700000000, -0.0010088600000000, -0.0007906500000000 ] - [ -0.0003552200000000, 0.0000724100000000, 0.0001489300000000 ] - [ -0.0000076300000000, 0.0001712500000000, 0.0002673000000000 ] - [ 0.0005048000000000, -0.0000997000000000, 0.0009274000000000 ] - [ -0.0001717900000000, 0.0038258600000000, -0.0051669500000000 ] - [ -0.0000261300000000, 0.0000084100000000, 0.0000034200000000 ] - [ 0.0004147400000000, 0.0002235500000000, 0.0003098400000000 ] - [ 0.0007450400000000, -0.0003545600000000, 0.0010177800000000 ] - [ 0.0003086700000000, -0.0002288200000000, 0.0001713800000000 ] - [ 0.0000676200000000, 0.0002963600000000, -0.0000310100000000 ] - [ -0.0007894700000000, 0.0000625200000000, -0.0001091300000000 ] - [ -0.0001931900000000, -0.0000458700000000, 0.0008249100000000 ] - [ 0.0003338200000000, -0.0010288000000000, -0.0011221400000000 ] - [ -0.0002022800000000, 0.0002497100000000, -0.0006816600000000 ] - [ -0.0001599800000000, 0.0003661100000000, 0.0006619200000000 ] - [ -0.0107218400000000, -0.0030980800000000, 0.0299582800000000 ] - [ 0.0000622900000000, 0.0006655900000000, 0.0000050500000000 ] - [ 0.0013541800000000, 0.0008117000000000, 0.0000417200000000 ] - [ 0.0002197400000000, 0.0001246900000000, -0.0014591900000000 ] - [ -0.0001146800000000, -0.0001210100000000, 0.0005340500000000 ] - [ 0.0007841700000000, 0.0005503400000000, -0.0000077400000000 ] - [ -0.0000965600000000, 0.0000125700000000, -0.0011943300000000 ] - [ -0.0005288300000000, -0.0003897200000000, -0.0003324100000000 ]- atom: 73 displacement: [ 0.0099999599984863, 0.0000000000000000, 0.0000282847781419 ] forces: - [ 0.0001150500000000, -0.0015308000000000, -0.0032313800000000 ] - [ -0.0020934800000000, 0.0008304700000000, 0.0007935900000000 ] - [ -0.0003623400000000, -0.0000011800000000, 0.0000740500000000 ] - [ -0.0023761100000000, -0.0011377600000000, 0.0007441000000000 ] - [ 0.0017652600000000, -0.0004672900000000, 0.0030487400000000 ] - [ -0.0011982100000000, -0.0006314600000000, 0.0002250300000000 ] - [ 0.0001583900000000, -0.0001820700000000, -0.0008920500000000 ] - [ 0.0000506800000000, -0.0003013900000000, 0.0010083400000000 ] - [ 0.0019563000000000, 0.0004033500000000, -0.0022193500000000 ] - [ 0.0002031100000000, -0.0009211000000000, -0.0000619900000000 ] - [ 0.0000200800000000, 0.0005430200000000, 0.0000146700000000 ] - [ -0.0001414400000000, 0.0000630600000000, 0.0007471600000000 ] - [ -0.0002109300000000, 0.0010871200000000, -0.0017993300000000 ] - [ 0.0001647900000000, 0.0003151000000000, -0.0003526600000000 ] - [ 0.0002564100000000, 0.0002907600000000, -0.0002570900000000 ] - [ -0.0029334300000000, 0.0006362900000000, 0.0014087800000000 ] - [ 0.0004389600000000, -0.0039013700000000, -0.0011472700000000 ] - [ 0.0044372400000000, 0.0046790300000000, -0.0002419000000000 ] - [ 0.0007025900000000, 0.0000765800000000, -0.0002591200000000 ] - [ -0.0014219700000000, 0.0000442700000000, -0.0002319600000000 ] - [ -0.0002495200000000, -0.0000054600000000, 0.0014663200000000 ] - [ -0.0002588000000000, -0.0008723800000000, -0.0003244400000000 ] - [ 0.0005369700000000, 0.0006825700000000, -0.0004600900000000 ] - [ 0.0032560100000000, 0.0005758800000000, 0.0039607500000000 ] - [ 0.0073406500000000, 0.0007899500000000, -0.0018823200000000 ] - [ 0.0005878400000000, 0.0001729800000000, -0.0004428600000000 ] - [ 0.0000152300000000, -0.0002742000000000, -0.0003280200000000 ] - [ 0.0004229600000000, 0.0004662100000000, -0.0004716000000000 ] - [ 0.0000011000000000, -0.0005934300000000, -0.0018590400000000 ] - [ -0.0006023800000000, -0.0010856400000000, 0.0009763500000000 ] - [ -0.0000126800000000, 0.0006497400000000, 0.0006661900000000 ] - [ 0.0007752800000000, 0.0006502600000000, -0.0002714000000000 ] - [ -0.0001753600000000, -0.0000281600000000, -0.0000172300000000 ] - [ 0.0014076500000000, -0.0003236900000000, -0.0007036900000000 ] - [ -0.0000419400000000, -0.0000329000000000, -0.0000187800000000 ] - [ 0.0006102000000000, 0.0000555100000000, 0.0013140400000000 ] - [ -0.0016500200000000, 0.0004401600000000, -0.0002343000000000 ] - [ 0.0001343000000000, 0.0007417300000000, -0.0006033300000000 ] - [ 0.0000056500000000, -0.0004698800000000, -0.0000754700000000 ] - [ -0.0001190500000000, -0.0003383800000000, -0.0004065500000000 ] - [ -0.0005381600000000, 0.0003791700000000, 0.0006528800000000 ] - [ 0.0002883700000000, 0.0009690700000000, 0.0003225100000000 ] - [ -0.0003449600000000, -0.0007371600000000, -0.0003631100000000 ] - [ 0.0003009000000000, -0.0007163500000000, -0.0000670300000000 ] - [ 0.0000926400000000, -0.0006748400000000, 0.0008005700000000 ] - [ -0.0002364700000000, -0.0001119200000000, -0.0004868500000000 ] - [ -0.0001222600000000, 0.0003554600000000, -0.0003169300000000 ] - [ 0.0010113700000000, 0.0009618400000000, -0.0003964400000000 ] - [ -0.0002063300000000, -0.0008691400000000, 0.0016793700000000 ] - [ -0.0000066300000000, 0.0004911900000000, -0.0001776600000000 ] - [ 0.0000408100000000, -0.0004895300000000, -0.0003628800000000 ] - [ 0.0002924600000000, -0.0001959100000000, 0.0006409700000000 ] - [ 0.0065561200000000, 0.0070647800000000, 0.0007022700000000 ] - [ -0.0003599100000000, -0.0000306700000000, -0.0001560600000000 ] - [ -0.0004426500000000, -0.0000164900000000, -0.0002792600000000 ] - [ 0.0008126400000000, -0.0002386800000000, -0.0011205900000000 ] - [ -0.0005203200000000, -0.0002941000000000, 0.0010595900000000 ] - [ 0.0000399300000000, 0.0000632000000000, -0.0003173500000000 ] - [ -0.0002226100000000, -0.0003652100000000, -0.0002273700000000 ] - [ 0.0037040100000000, 0.0012442700000000, 0.0048450500000000 ] - [ 0.0002193300000000, -0.0000887000000000, 0.0005770300000000 ] - [ 0.0001770100000000, -0.0001957300000000, -0.0001428500000000 ] - [ 0.0001816500000000, -0.0003006800000000, -0.0007184900000000 ] - [ 0.0014426200000000, 0.0005915100000000, -0.0001417500000000 ] - [ 0.0049226200000000, -0.0002812300000000, -0.0043216900000000 ] - [ -0.0000757900000000, -0.0002337000000000, -0.0005393300000000 ] - [ 0.0008793500000000, -0.0003400100000000, 0.0000923400000000 ] - [ 0.0001351100000000, 0.0004016500000000, 0.0009553500000000 ] - [ 0.0014390800000000, 0.0001546000000000, 0.0001788200000000 ] - [ 0.0007473000000000, 0.0005413900000000, -0.0003365300000000 ] - [ 0.0001135400000000, -0.0004482600000000, 0.0004182600000000 ] - [ 0.0002875400000000, -0.0001585200000000, 0.0003315700000000 ] - [ -0.0319618700000000, -0.0072578200000000, 0.0007493600000000 ] - [ 0.0005435400000000, 0.0000908400000000, -0.0007410600000000 ] - [ 0.0000305500000000, -0.0002288800000000, -0.0001680900000000 ] - [ -0.0007355700000000, -0.0001309100000000, -0.0002795100000000 ]- atom: 73 displacement: [ -0.0099999599984863, 0.0000000000000000, -0.0000282847781419 ] forces: - [ 0.0000870200000000, 0.0018717500000000, 0.0029807000000000 ] - [ 0.0018718000000000, -0.0004716500000000, -0.0005694800000000 ] - [ 0.0001407300000000, -0.0003554900000000, 0.0001540400000000 ] - [ 0.0025906700000000, 0.0007821900000000, -0.0009701700000000 ] - [ -0.0022551200000000, 0.0007100400000000, -0.0014386200000000 ] - [ 0.0017144400000000, 0.0008717200000000, -0.0018459400000000 ] - [ 0.0003527500000000, -0.0000595500000000, -0.0007250700000000 ] - [ -0.0005587400000000, 0.0000596300000000, 0.0006076500000000 ] - [ -0.0018219300000000, -0.0013651800000000, 0.0023224700000000 ] - [ -0.0003585400000000, -0.0000273900000000, -0.0000123700000000 ] - [ -0.0001747200000000, 0.0004083300000000, -0.0000875800000000 ] - [ 0.0002896200000000, 0.0008890200000000, -0.0006696200000000 ] - [ 0.0001202600000000, -0.0004036000000000, 0.0025672400000000 ] - [ -0.0000652400000000, 0.0003571900000000, -0.0004098300000000 ] - [ -0.0001553700000000, -0.0009578500000000, -0.0005022700000000 ] - [ 0.0028430700000000, -0.0013082600000000, -0.0006388600000000 ] - [ -0.0016281200000000, 0.0034170900000000, 0.0012592300000000 ] - [ -0.0032094800000000, -0.0050179300000000, 0.0001090600000000 ] - [ 0.0004909700000000, 0.0003600800000000, 0.0001207400000000 ] - [ 0.0002309100000000, 0.0003902400000000, 0.0003665400000000 ] - [ -0.0003209300000000, -0.0013157200000000, -0.0001886800000000 ] - [ 0.0008251300000000, -0.0004590800000000, -0.0009368600000000 ] - [ 0.0000234200000000, 0.0006472700000000, -0.0008010800000000 ] - [ -0.0037479600000000, 0.0007160600000000, -0.0025841100000000 ] - [ -0.0067003600000000, -0.0004028900000000, 0.0025253200000000 ] - [ -0.0008470400000000, 0.0002250700000000, -0.0003269200000000 ] - [ -0.0002738200000000, -0.0001262300000000, -0.0004436000000000 ] - [ -0.0001660300000000, -0.0008670000000000, 0.0012410000000000 ] - [ 0.0008072100000000, -0.0002548400000000, 0.0007442700000000 ] - [ -0.0002049600000000, 0.0002341800000000, 0.0001382000000000 ] - [ -0.0008071800000000, 0.0002026000000000, 0.0004449000000000 ] - [ 0.0000458200000000, 0.0002028000000000, -0.0008453500000000 ] - [ 0.0002647200000000, 0.0001103900000000, -0.0001625700000000 ] - [ -0.0015434000000000, 0.0004601100000000, 0.0008857400000000 ] - [ -0.0000479300000000, -0.0000478100000000, 0.0001993500000000 ] - [ -0.0005230600000000, -0.0001378400000000, -0.0015034700000000 ] - [ 0.0014475800000000, 0.0003930900000000, 0.0002129100000000 ] - [ 0.0000714200000000, 0.0000903100000000, 0.0006249300000000 ] - [ 0.0002018000000000, -0.0003634300000000, 0.0000959900000000 ] - [ -0.0000904700000000, -0.0004962700000000, 0.0003812000000000 ] - [ 0.0012307000000000, 0.0009658200000000, 0.0001986200000000 ] - [ -0.0009869200000000, 0.0003686000000000, -0.0011762400000000 ] - [ -0.0003503300000000, -0.0005974400000000, -0.0004906400000000 ] - [ 0.0003983200000000, -0.0006172800000000, 0.0009274100000000 ] - [ 0.0000488900000000, 0.0000215900000000, -0.0001525000000000 ] - [ 0.0000969700000000, -0.0005435600000000, -0.0001629400000000 ] - [ -0.0000169800000000, 0.0002999600000000, -0.0003335400000000 ] - [ -0.0008737700000000, -0.0003043900000000, 0.0010317900000000 ] - [ -0.0000927600000000, 0.0016270400000000, -0.0012873300000000 ] - [ 0.0003277800000000, 0.0002598500000000, -0.0002427400000000 ] - [ 0.0002794300000000, -0.0002625100000000, -0.0000577100000000 ] - [ -0.0006116600000000, -0.0005569400000000, -0.0002195800000000 ] - [ -0.0061185400000000, -0.0075572000000000, -0.0004229600000000 ] - [ -0.0002529300000000, -0.0002168800000000, -0.0001016300000000 ] - [ -0.0001701300000000, 0.0002636100000000, 0.0000217200000000 ] - [ -0.0001985500000000, 0.0004900500000000, 0.0013812900000000 ] - [ 0.0005376800000000, 0.0003641300000000, -0.0004938200000000 ] - [ -0.0000589900000000, 0.0000069400000000, -0.0002517900000000 ] - [ 0.0002038400000000, 0.0002939200000000, -0.0003429700000000 ] - [ -0.0037719900000000, -0.0013524000000000, -0.0043901700000000 ] - [ -0.0004588900000000, -0.0004366000000000, -0.0003123200000000 ] - [ 0.0000588400000000, -0.0003292700000000, -0.0001213000000000 ] - [ 0.0000539100000000, 0.0008241500000000, 0.0004556900000000 ] - [ -0.0016667800000000, -0.0000726800000000, 0.0003933000000000 ] - [ -0.0047487600000000, -0.0002849800000000, 0.0057558400000000 ] - [ -0.0001260600000000, -0.0003217500000000, -0.0007856600000000 ] - [ -0.0010778000000000, 0.0008964300000000, -0.0014157400000000 ] - [ 0.0000724900000000, 0.0001590800000000, 0.0003715700000000 ] - [ -0.0020757600000000, -0.0000156000000000, -0.0002009600000000 ] - [ -0.0001112100000000, -0.0004043000000000, 0.0003493900000000 ] - [ 0.0005208300000000, 0.0003096100000000, -0.0004032800000000 ] - [ -0.0009222400000000, 0.0000200100000000, -0.0003410300000000 ] - [ 0.0310892400000000, 0.0079098200000000, 0.0000966100000000 ] - [ 0.0001504800000000, 0.0003391500000000, -0.0000442500000000 ] - [ 0.0006653900000000, -0.0002043600000000, -0.0006149600000000 ] - [ 0.0000373200000000, -0.0003027700000000, 0.0010638100000000 ]- atom: 73 displacement: [ 0.0000000000000000, 0.0100000000000000, 0.0000000000000000 ] forces: - [ -0.0012969700000000, -0.0012166500000000, 0.0010816500000000 ] - [ -0.0010186700000000, 0.0021631100000000, 0.0006382200000000 ] - [ 0.0001649000000000, -0.0007081100000000, -0.0001790300000000 ] - [ -0.0004575500000000, -0.0002694300000000, -0.0010013800000000 ] - [ -0.0009265500000000, 0.0000438300000000, 0.0021592200000000 ] - [ 0.0003645200000000, 0.0017249300000000, -0.0007650200000000 ] - [ 0.0001264000000000, -0.0005223700000000, -0.0006907400000000 ] - [ -0.0003207800000000, 0.0002417600000000, 0.0008418000000000 ] - [ 0.0001447900000000, 0.0004991500000000, -0.0003140600000000 ] - [ -0.0000630600000000, -0.0003477500000000, 0.0002533400000000 ] - [ 0.0000898000000000, 0.0005308000000000, 0.0000669800000000 ] - [ 0.0002969800000000, 0.0005013000000000, 0.0002184400000000 ] - [ 0.0005242900000000, 0.0000682300000000, -0.0021825600000000 ] - [ 0.0000465300000000, 0.0004581800000000, -0.0005038900000000 ] - [ 0.0000316200000000, 0.0002642000000000, -0.0005478200000000 ] - [ -0.0004113900000000, -0.0003716500000000, 0.0009987300000000 ] - [ -0.0026379900000000, 0.0072515300000000, 0.0026273300000000 ] - [ 0.0065722500000000, 0.0083431900000000, 0.0011509100000000 ] - [ 0.0003368500000000, 0.0003170200000000, 0.0004953000000000 ] - [ -0.0005377800000000, 0.0006228500000000, 0.0001987700000000 ] - [ -0.0008345100000000, 0.0001115100000000, 0.0013612700000000 ] - [ 0.0006664800000000, -0.0008298800000000, -0.0000655500000000 ] - [ 0.0012435400000000, 0.0004201600000000, -0.0001436800000000 ] - [ -0.0013907400000000, 0.0005405000000000, -0.0015985700000000 ] - [ -0.0002412400000000, 0.0003808700000000, -0.0002129600000000 ] - [ 0.0000242200000000, -0.0003168100000000, -0.0003981900000000 ] - [ -0.0001436700000000, -0.0000847300000000, -0.0003547300000000 ] - [ 0.0001593900000000, -0.0001006600000000, 0.0004506000000000 ] - [ 0.0007804700000000, -0.0001368400000000, -0.0002684100000000 ] - [ -0.0017867600000000, -0.0003004800000000, -0.0002242200000000 ] - [ -0.0008270800000000, 0.0004257800000000, 0.0004055000000000 ] - [ 0.0008391900000000, 0.0001229400000000, -0.0009429000000000 ] - [ -0.0000857900000000, 0.0000048500000000, -0.0004343000000000 ] - [ -0.0009380000000000, 0.0006510400000000, 0.0005365500000000 ] - [ -0.0001129000000000, 0.0000206300000000, -0.0008170400000000 ] - [ 0.0000070800000000, -0.0001137300000000, -0.0008925800000000 ] - [ -0.0006017200000000, 0.0002438500000000, -0.0001549800000000 ] - [ 0.0007783500000000, 0.0000109200000000, 0.0002532800000000 ] - [ 0.0001173800000000, -0.0004447500000000, -0.0000969900000000 ] - [ -0.0000466300000000, -0.0003883300000000, -0.0000362300000000 ] - [ 0.0006170600000000, 0.0006212600000000, 0.0004463400000000 ] - [ -0.0004310300000000, 0.0003175800000000, -0.0012525200000000 ] - [ -0.0000835300000000, -0.0008341900000000, -0.0001736800000000 ] - [ 0.0006869600000000, -0.0003737200000000, 0.0006693400000000 ] - [ -0.0002880700000000, -0.0005408000000000, 0.0003144300000000 ] - [ -0.0000975600000000, -0.0004502200000000, -0.0002154900000000 ] - [ -0.0002748800000000, 0.0001980400000000, -0.0001708200000000 ] - [ 0.0000115700000000, 0.0004534100000000, 0.0005994100000000 ] - [ 0.0001744200000000, -0.0012564500000000, 0.0006257500000000 ] - [ 0.0000201700000000, 0.0004652000000000, -0.0002089000000000 ] - [ -0.0000012400000000, -0.0006322800000000, -0.0005244800000000 ] - [ -0.0002779700000000, -0.0001399700000000, 0.0000147000000000 ] - [ 0.0077113500000000, 0.0075867400000000, 0.0001672600000000 ] - [ -0.0000737200000000, -0.0002698600000000, -0.0002257300000000 ] - [ -0.0005109600000000, 0.0000174400000000, -0.0003081400000000 ] - [ 0.0002870600000000, 0.0001341600000000, -0.0000309700000000 ] - [ 0.0003788500000000, 0.0000579300000000, 0.0011299200000000 ] - [ -0.0000319400000000, -0.0000544400000000, -0.0001843200000000 ] - [ 0.0000151400000000, -0.0001023600000000, -0.0002687900000000 ] - [ 0.0011299500000000, 0.0005108100000000, 0.0004982900000000 ] - [ -0.0009067700000000, -0.0002317600000000, 0.0014843800000000 ] - [ -0.0000627800000000, -0.0002086100000000, -0.0000846800000000 ] - [ -0.0003422200000000, -0.0002740900000000, -0.0006424100000000 ] - [ -0.0000803800000000, 0.0004984000000000, -0.0005648700000000 ] - [ -0.0002019500000000, -0.0005042800000000, 0.0011386600000000 ] - [ -0.0001265100000000, -0.0002542700000000, -0.0007001900000000 ] - [ 0.0007430500000000, -0.0010193300000000, 0.0002368900000000 ] - [ 0.0013466200000000, 0.0006429300000000, 0.0015102000000000 ] - [ -0.0003741600000000, -0.0007170800000000, 0.0003280600000000 ] - [ 0.0001521300000000, 0.0018649600000000, 0.0003105200000000 ] - [ 0.0001626300000000, -0.0011804500000000, -0.0002645400000000 ] - [ -0.0003503400000000, 0.0008854700000000, -0.0001919700000000 ] - [ -0.0079318700000000, -0.0268715000000000, -0.0038571000000000 ] - [ 0.0004746300000000, 0.0022015900000000, -0.0007617800000000 ] - [ 0.0003349500000000, -0.0010386200000000, 0.0001128900000000 ] - [ -0.0004339000000000, 0.0006873900000000, 0.0001322800000000 ]- atom: 73 displacement: [ 0.0000000000000000, -0.0100000000000000, 0.0000000000000000 ] forces: - [ 0.0015163400000000, 0.0015999900000000, -0.0012965000000000 ] - [ 0.0008059100000000, -0.0017831500000000, -0.0004123600000000 ] - [ -0.0003805100000000, 0.0003446100000000, 0.0004047800000000 ] - [ 0.0006935700000000, -0.0000776200000000, 0.0007746500000000 ] - [ 0.0004172200000000, 0.0002103000000000, -0.0005612400000000 ] - [ 0.0001358900000000, -0.0014707100000000, -0.0008512600000000 ] - [ 0.0003816300000000, 0.0002759400000000, -0.0009256200000000 ] - [ -0.0001892700000000, -0.0004867000000000, 0.0007756200000000 ] - [ 0.0000130100000000, -0.0014544100000000, 0.0003855800000000 ] - [ -0.0000903900000000, -0.0006012300000000, -0.0003243700000000 ] - [ -0.0002439200000000, 0.0004198400000000, -0.0001401100000000 ] - [ -0.0001462500000000, 0.0004497500000000, -0.0001387600000000 ] - [ -0.0006274700000000, 0.0006154600000000, 0.0029453700000000 ] - [ 0.0000534200000000, 0.0002138200000000, -0.0002586500000000 ] - [ 0.0000665400000000, -0.0009307600000000, -0.0002152500000000 ] - [ 0.0003072300000000, -0.0002893000000000, -0.0002327400000000 ] - [ 0.0015776700000000, -0.0079784900000000, -0.0026468600000000 ] - [ -0.0051825000000000, -0.0084917100000000, -0.0012385300000000 ] - [ 0.0008530100000000, 0.0001223000000000, -0.0006277500000000 ] - [ -0.0006598100000000, -0.0001861300000000, -0.0000658400000000 ] - [ 0.0002610700000000, -0.0014519800000000, -0.0000958800000000 ] - [ -0.0000913800000000, -0.0004988000000000, -0.0011868800000000 ] - [ -0.0006702500000000, 0.0009045100000000, -0.0011088300000000 ] - [ 0.0008417000000000, 0.0007958100000000, 0.0028926700000000 ] - [ 0.0005053900000000, 0.0000212800000000, 0.0009827400000000 ] - [ -0.0002805200000000, 0.0007153700000000, -0.0003726400000000 ] - [ -0.0001149000000000, -0.0003144300000000, -0.0004161600000000 ] - [ 0.0000976600000000, -0.0003033800000000, 0.0003214100000000 ] - [ 0.0000209700000000, -0.0007031100000000, -0.0008388700000000 ] - [ 0.0009550600000000, -0.0005277000000000, 0.0013158300000000 ] - [ 0.0000003600000000, 0.0004252600000000, 0.0007048900000000 ] - [ -0.0000183700000000, 0.0007343100000000, -0.0001680000000000 ] - [ 0.0001780900000000, 0.0000762600000000, 0.0002587000000000 ] - [ 0.0007834200000000, -0.0004986600000000, -0.0003526100000000 ] - [ 0.0000221800000000, -0.0001000600000000, 0.0009879800000000 ] - [ 0.0000781800000000, 0.0000316300000000, 0.0007058300000000 ] - [ 0.0003957600000000, 0.0005883400000000, 0.0001364700000000 ] - [ -0.0005677500000000, 0.0008226600000000, -0.0002348700000000 ] - [ 0.0000920100000000, -0.0003878300000000, 0.0001180800000000 ] - [ -0.0001638300000000, -0.0004461700000000, 0.0000101800000000 ] - [ 0.0000728500000000, 0.0007127500000000, 0.0004076800000000 ] - [ -0.0002578400000000, 0.0010168700000000, 0.0003986700000000 ] - [ -0.0006092300000000, -0.0005016400000000, -0.0006773300000000 ] - [ 0.0000131400000000, -0.0009588900000000, 0.0001888200000000 ] - [ 0.0004304500000000, -0.0001144200000000, 0.0003381800000000 ] - [ -0.0000423900000000, -0.0002045700000000, -0.0004347600000000 ] - [ 0.0001338500000000, 0.0004576000000000, -0.0004784800000000 ] - [ 0.0001284900000000, 0.0002037900000000, 0.0000416400000000 ] - [ -0.0004926100000000, 0.0020120100000000, -0.0002060000000000 ] - [ 0.0002993100000000, 0.0002874600000000, -0.0002125500000000 ] - [ 0.0003198600000000, -0.0001219800000000, 0.0001014000000000 ] - [ -0.0000422000000000, -0.0006126000000000, 0.0004050200000000 ] - [ -0.0073448400000000, -0.0080327700000000, 0.0001226900000000 ] - [ -0.0005383100000000, 0.0000216100000000, -0.0000320500000000 ] - [ -0.0001035400000000, 0.0002311900000000, 0.0000504300000000 ] - [ 0.0003295800000000, 0.0001103100000000, 0.0002879900000000 ] - [ -0.0003658500000000, 0.0000124700000000, -0.0005628400000000 ] - [ 0.0000127700000000, 0.0001238500000000, -0.0003848000000000 ] - [ -0.0000345700000000, 0.0000314800000000, -0.0002994400000000 ] - [ -0.0011079000000000, -0.0005682900000000, 0.0000837700000000 ] - [ 0.0006802500000000, -0.0002902500000000, -0.0012425200000000 ] - [ 0.0002947800000000, -0.0003149600000000, -0.0001803100000000 ] - [ 0.0005745200000000, 0.0008011600000000, 0.0003820200000000 ] - [ -0.0001679700000000, 0.0000227400000000, 0.0008563400000000 ] - [ 0.0004223100000000, -0.0000559000000000, 0.0001522700000000 ] - [ -0.0000755000000000, -0.0003006600000000, -0.0006249100000000 ] - [ -0.0009429900000000, 0.0015671800000000, -0.0015585500000000 ] - [ -0.0011493400000000, -0.0000978900000000, -0.0001956600000000 ] - [ -0.0002618300000000, 0.0008501700000000, -0.0003425000000000 ] - [ 0.0004809900000000, -0.0017170200000000, -0.0003001400000000 ] - [ 0.0004677300000000, 0.0010324600000000, 0.0002792800000000 ] - [ -0.0002847200000000, -0.0010202300000000, 0.0001810500000000 ] - [ 0.0072115400000000, 0.0273080500000000, 0.0047038000000000 ] - [ 0.0002242700000000, -0.0017637300000000, -0.0000201700000000 ] - [ 0.0003623700000000, 0.0005999000000000, -0.0008935600000000 ] - [ -0.0002635900000000, -0.0011123700000000, 0.0006553100000000 ]- atom: 73 displacement: [ -0.0023786389593270, 0.0000000000000000, 0.0097129849532042 ] forces: - [ -0.0030634700000000, 0.0021542800000000, 0.0014579200000000 ] - [ 0.0003557000000000, 0.0007679400000000, -0.0002918800000000 ] - [ -0.0001209500000000, -0.0001066300000000, 0.0003806000000000 ] - [ 0.0000263800000000, -0.0008409600000000, 0.0011170600000000 ] - [ -0.0002994200000000, 0.0013566400000000, -0.0011739300000000 ] - [ 0.0011267600000000, -0.0001559900000000, -0.0018747700000000 ] - [ 0.0003144600000000, -0.0002732700000000, -0.0004368800000000 ] - [ 0.0002287500000000, -0.0001407600000000, 0.0012351500000000 ] - [ -0.0003342300000000, -0.0007332100000000, 0.0009961200000000 ] - [ -0.0000687800000000, -0.0004084800000000, 0.0002940900000000 ] - [ -0.0001212600000000, 0.0005236700000000, -0.0002588600000000 ] - [ -0.0002751000000000, -0.0003244100000000, 0.0004220600000000 ] - [ -0.0016504200000000, -0.0024226300000000, 0.0003924200000000 ] - [ -0.0001832600000000, 0.0003338800000000, -0.0005558300000000 ] - [ 0.0000665900000000, -0.0001035700000000, -0.0000113100000000 ] - [ 0.0010948400000000, 0.0009683600000000, 0.0018143000000000 ] - [ -0.0016659800000000, 0.0038523500000000, 0.0003808900000000 ] - [ -0.0002263800000000, -0.0003641400000000, -0.0009160400000000 ] - [ 0.0009737800000000, 0.0000589700000000, 0.0000264300000000 ] - [ 0.0010453100000000, 0.0004701300000000, 0.0021153000000000 ] - [ 0.0002717600000000, -0.0011160100000000, 0.0006117700000000 ] - [ 0.0011233900000000, -0.0000690500000000, -0.0005224200000000 ] - [ -0.0004502900000000, 0.0011507900000000, -0.0006017400000000 ] - [ 0.0017314500000000, 0.0002531500000000, 0.0034683700000000 ] - [ -0.0033547400000000, -0.0005845400000000, 0.0026598800000000 ] - [ -0.0001622300000000, 0.0001657200000000, 0.0001584800000000 ] - [ -0.0002430100000000, -0.0001930500000000, -0.0007129400000000 ] - [ -0.0001773100000000, 0.0002874700000000, -0.0003557800000000 ] - [ 0.0006455100000000, -0.0007603600000000, -0.0008976400000000 ] - [ 0.0007656200000000, -0.0008576200000000, 0.0007758600000000 ] - [ -0.0010255400000000, 0.0000926300000000, 0.0006171700000000 ] - [ -0.0003525500000000, 0.0001603400000000, -0.0012653700000000 ] - [ -0.0003750400000000, -0.0001107900000000, 0.0002500700000000 ] - [ -0.0012863000000000, 0.0007065400000000, 0.0005785800000000 ] - [ 0.0005925600000000, 0.0001329800000000, 0.0002270800000000 ] - [ 0.0010502800000000, 0.0002611000000000, 0.0014826400000000 ] - [ 0.0006027900000000, 0.0001426200000000, 0.0002726600000000 ] - [ -0.0001543600000000, 0.0005425900000000, 0.0003647400000000 ] - [ 0.0002271400000000, -0.0002465800000000, -0.0000257000000000 ] - [ -0.0008405900000000, -0.0005259400000000, -0.0009719700000000 ] - [ 0.0008812000000000, 0.0007318800000000, 0.0004594600000000 ] - [ -0.0000662800000000, 0.0004068400000000, -0.0004706800000000 ] - [ -0.0005688700000000, -0.0005551000000000, -0.0006176700000000 ] - [ -0.0000517700000000, -0.0009030300000000, -0.0003005800000000 ] - [ 0.0002628300000000, -0.0003422500000000, 0.0001468900000000 ] - [ 0.0000419000000000, -0.0003408800000000, -0.0002010600000000 ] - [ -0.0001072500000000, 0.0003740400000000, -0.0003815600000000 ] - [ -0.0002792200000000, 0.0008655600000000, -0.0004862100000000 ] - [ 0.0000478700000000, 0.0006395200000000, -0.0001475600000000 ] - [ 0.0002403800000000, 0.0005225000000000, -0.0002228000000000 ] - [ 0.0000836500000000, -0.0002905200000000, -0.0002225700000000 ] - [ -0.0007017700000000, -0.0003507200000000, -0.0003876100000000 ] - [ -0.0023825400000000, -0.0027686800000000, -0.0002608400000000 ] - [ -0.0003103700000000, -0.0002784900000000, -0.0001874900000000 ] - [ -0.0002494400000000, 0.0000372900000000, -0.0000987300000000 ] - [ 0.0007884400000000, -0.0000565300000000, 0.0005274300000000 ] - [ 0.0001875700000000, 0.0008992500000000, 0.0005157700000000 ] - [ -0.0001486600000000, 0.0000191100000000, -0.0002594300000000 ] - [ 0.0000315900000000, -0.0002046700000000, -0.0003645200000000 ] - [ 0.0057544800000000, 0.0009939000000000, 0.0065385200000000 ] - [ 0.0004502300000000, 0.0000679100000000, -0.0006532200000000 ] - [ 0.0002755400000000, -0.0004510900000000, -0.0000949500000000 ] - [ -0.0000749200000000, 0.0002007300000000, -0.0000255800000000 ] - [ -0.0023043700000000, -0.0010350100000000, 0.0029613300000000 ] - [ -0.0060052700000000, 0.0000824900000000, 0.0086444600000000 ] - [ -0.0001281500000000, -0.0002373100000000, -0.0008041600000000 ] - [ 0.0003200200000000, 0.0003002500000000, -0.0003065100000000 ] - [ 0.0008325200000000, 0.0002843500000000, 0.0014374600000000 ] - [ -0.0007876700000000, -0.0001155800000000, -0.0002072000000000 ] - [ 0.0000171900000000, -0.0004089400000000, -0.0003458700000000 ] - [ 0.0008718400000000, -0.0007088300000000, 0.0008388300000000 ] - [ -0.0000064500000000, -0.0002856800000000, 0.0007479900000000 ] - [ 0.0075825900000000, -0.0020363900000000, -0.0285149700000000 ] - [ -0.0000348000000000, 0.0006049600000000, -0.0011132500000000 ] - [ 0.0006402800000000, 0.0002768700000000, 0.0005829700000000 ] - [ -0.0009141700000000, 0.0000180800000000, 0.0020473400000000 ]- atom: 73 displacement: [ 0.0023786389593270, 0.0000000000000000, -0.0097129849532042 ] forces: - [ 0.0033188400000000, -0.0018166800000000, -0.0016934000000000 ] - [ -0.0005622400000000, -0.0004141300000000, 0.0005099000000000 ] - [ -0.0000973300000000, -0.0002498000000000, -0.0001528100000000 ] - [ 0.0002080700000000, 0.0004842100000000, -0.0013404600000000 ] - [ -0.0002161900000000, -0.0011114900000000, 0.0027903300000000 ] - [ -0.0006218800000000, 0.0003923500000000, 0.0002663400000000 ] - [ 0.0001934800000000, 0.0000299900000000, -0.0011800100000000 ] - [ -0.0007405400000000, -0.0000994800000000, 0.0003807700000000 ] - [ 0.0004904900000000, -0.0002155400000000, -0.0009282600000000 ] - [ -0.0000851600000000, -0.0005435100000000, -0.0003671700000000 ] - [ -0.0000340400000000, 0.0004269200000000, 0.0001850600000000 ] - [ 0.0004282800000000, 0.0012779800000000, -0.0003494100000000 ] - [ 0.0015443900000000, 0.0030870700000000, 0.0003568400000000 ] - [ 0.0002840500000000, 0.0003380300000000, -0.0002045900000000 ] - [ 0.0000318900000000, -0.0005693200000000, -0.0007486700000000 ] - [ -0.0012045600000000, -0.0016402600000000, -0.0010523500000000 ] - [ 0.0005055100000000, -0.0043698500000000, -0.0002536600000000 ] - [ 0.0014039200000000, -0.0000914000000000, 0.0007682100000000 ] - [ 0.0002188100000000, 0.0003787100000000, -0.0001637900000000 ] - [ -0.0022352600000000, -0.0000288400000000, -0.0019480600000000 ] - [ -0.0008546200000000, -0.0002078600000000, 0.0006566800000000 ] - [ -0.0005495600000000, -0.0012541900000000, -0.0007402700000000 ] - [ 0.0010142900000000, 0.0001713900000000, -0.0006619300000000 ] - [ -0.0022137700000000, 0.0010340100000000, -0.0020986300000000 ] - [ 0.0037149400000000, 0.0009811400000000, -0.0019145400000000 ] - [ -0.0000975400000000, 0.0002335400000000, -0.0009290800000000 ] - [ -0.0000150100000000, -0.0002067100000000, -0.0000581300000000 ] - [ 0.0004325900000000, -0.0006907700000000, 0.0011305700000000 ] - [ 0.0001710400000000, -0.0000870200000000, -0.0002170600000000 ] - [ -0.0015830500000000, 0.0000191600000000, 0.0003307900000000 ] - [ 0.0002008600000000, 0.0007524700000000, 0.0005002400000000 ] - [ 0.0011726200000000, 0.0006932700000000, 0.0001460600000000 ] - [ 0.0004666900000000, 0.0001896200000000, -0.0004250700000000 ] - [ 0.0011845000000000, -0.0006117600000000, -0.0004031600000000 ] - [ -0.0006811000000000, -0.0002117100000000, -0.0000483900000000 ] - [ -0.0009642200000000, -0.0003433600000000, -0.0016679700000000 ] - [ -0.0008148100000000, 0.0006912200000000, -0.0002938200000000 ] - [ 0.0003631400000000, 0.0002898800000000, -0.0003456400000000 ] - [ -0.0000169400000000, -0.0005858300000000, 0.0000474500000000 ] - [ 0.0006338500000000, -0.0003066400000000, 0.0009550100000000 ] - [ -0.0001868100000000, 0.0006043000000000, 0.0003932500000000 ] - [ -0.0006238000000000, 0.0009287500000000, -0.0003759100000000 ] - [ -0.0001258400000000, -0.0007787300000000, -0.0002354300000000 ] - [ 0.0007520700000000, -0.0004307100000000, 0.0011594400000000 ] - [ -0.0001217700000000, -0.0003144300000000, 0.0005051200000000 ] - [ -0.0001821600000000, -0.0003134000000000, -0.0004491200000000 ] - [ -0.0000322600000000, 0.0002819500000000, -0.0002687300000000 ] - [ 0.0004272900000000, -0.0002116700000000, 0.0011316500000000 ] - [ -0.0003667200000000, 0.0001048800000000, 0.0005706600000000 ] - [ 0.0000797000000000, 0.0002290500000000, -0.0001984500000000 ] - [ 0.0002369700000000, -0.0004610700000000, -0.0001966400000000 ] - [ 0.0003841400000000, -0.0004010800000000, 0.0008111000000000 ] - [ 0.0029901100000000, 0.0025168800000000, 0.0004925100000000 ] - [ -0.0003022500000000, 0.0000312200000000, -0.0000694000000000 ] - [ -0.0003626900000000, 0.0002109600000000, -0.0001573400000000 ] - [ -0.0001707500000000, 0.0003045500000000, -0.0002744100000000 ] - [ -0.0001707600000000, -0.0008215800000000, 0.0000531000000000 ] - [ 0.0001300600000000, 0.0000513100000000, -0.0003104700000000 ] - [ -0.0000509500000000, 0.0001336200000000, -0.0002037300000000 ] - [ -0.0058862400000000, -0.0010819400000000, -0.0060951400000000 ] - [ -0.0006818600000000, -0.0005913000000000, 0.0009134600000000 ] - [ -0.0000429500000000, -0.0000725100000000, -0.0001710700000000 ] - [ 0.0003081300000000, 0.0003251300000000, -0.0002350400000000 ] - [ 0.0021633100000000, 0.0015409700000000, -0.0029689900000000 ] - [ 0.0059757300000000, -0.0006698000000000, -0.0069479500000000 ] - [ -0.0000737700000000, -0.0003176600000000, -0.0005203900000000 ] - [ -0.0005274600000000, 0.0002572900000000, -0.0010248400000000 ] - [ -0.0006267700000000, 0.0002669200000000, -0.0001180700000000 ] - [ 0.0001520200000000, 0.0002562100000000, 0.0001948000000000 ] - [ 0.0006166800000000, 0.0005449900000000, 0.0003559900000000 ] - [ -0.0002424000000000, 0.0005691600000000, -0.0008239200000000 ] - [ -0.0006278900000000, 0.0001467000000000, -0.0007639600000000 ] - [ -0.0082127900000000, 0.0026781000000000, 0.0292813300000000 ] - [ 0.0007314800000000, -0.0001752300000000, 0.0003330400000000 ] - [ 0.0000607200000000, -0.0007071500000000, -0.0013630300000000 ] - [ 0.0002160700000000, -0.0004494800000000, -0.0012613700000000 ]