搜索coord(i),其中i为从1开始的自然数,即Movie中从第0帧开始的坐标。例如:
Coords(1) 90 90 2 -0.419804359339127053E+001 0.107411088060666460E+001 -0.711752872647873769E+001 -0.325437861744139756E+001 0.984547310930026370E-002 -0.594978380612299063E+001 -0.463835544960744794E+001 0.254559337069963609E+001 -0.610379270582774236E+001 0.210438956375263420E+001 0.577306039840023821E+001 0.592315378557476446E+001 0.304332077576031956E+001 0.712465866314695084E+001 0.674679091699290634E+001 0.443579192685656265E+000 0.585611008212529160E+001 0.671157020148213146E+001 -0.706725445265919383E+001 -0.498268055704938551E+001 -0.708229856233733912E+001 -0.722342141959826733E+001 -0.314909252640787285E+001 -0.706332760177222152E+001 -0.524865572963821325E+001 -0.526317071600146313E+001 -0.705374291086812022E+001 0.126397544380006499E+001 0.176816949165921766E+001 -0.302507358030093298E+001 0.230682647485317027E+000 0.498020312610000127E+000 -0.218493913981480814E+001 0.298581074060958329E+001 0.127608102935441781E+001 -0.260089620573680946E+001 -0.327755988781218199E+000 0.692932334282275963E+001 -0.594207372353451824E+001 -0.176919372321876467E+001 0.677574719040054685E+001 -0.480828907136442041E+001 0.110631181377028787E+001 0.709281110876863252E+001 -0.480035978054549073E+001 0.620789015912887709E+001 0.479102453348984003E+001 0.431046529027138206E-001 0.488349828139840181E+001 0.463224218559428458E+001 0.131100316813750184E+001 0.715680857370520940E+001 0.626985049930310723E+001 0.590295639275476458E+000 0.648352183221454226E+001 0.405875188074510440E+001 -0.596195175263945654E+001 0.615774816613805687E+001 0.265344004063202865E+001 -0.710465213266553786E+001 0.709026375795263775E+001 0.539182138083986118E+001 -0.707621364421604504E+001 0.560191546219738079E+001 0.148011286930413744E+001 0.704633518445958629E+001 0.602462074011042148E+001 0.165307005286051112E+001 0.526358456602275737E+001 0.379946633863745165E+001 0.110900467349787957E+001 0.703044636720373362E+001 0.709135979910492065E+001 -0.600784753102824176E+001 -0.377212011188799268E+000 0.643740873532142466E+001 -0.710727318280039455E+001 0.945815484279696417E+000 0.708027466565786501E+001 -0.707760826209601923E+001 -0.187463855124675804E+001 -0.756623663586662887E+000 -0.609244112099711543E+001 0.139345380868104907E+001 0.124952470812505170E+000 -0.710721082183828123E+001 0.265037679458401065E+001 -0.177053542876724879E+001 -0.493570385531731315E+001 0.240376942504647184E+001
这是30个原子的起始结构的坐标,总共90个数值,每一行为一个原子的下x、y、z坐标。但需要注意这里单位是原子单位,1 Bohr = 0.5291772083 Å