6.4.9. XYZ FORMAT

next, previous Section / Table of Contents / Index This format can be used to save structure information from LATTICE and CLUSTER sessions. All (visible) atoms of a lattice section or cluster are icluded by their element names and cartesian coordinates only while section size, periodicity, or graphics definitions are lost. XYZ format ((C) Research Equipment Inc. 1991) files can serve as input to many different molecular visualization packages, such as Xmol, Rasmol, and others. BALSAC uses only a restricted XYZ format described in the following. Atom charges and displacement vectors (see Card 3) are defaulted to zero. For further details consult the manuals of appropriate visualization packages. The XYZ type structure file format is defined by 3 Cards given as follows: Card 1. (I5) NKTOT NKTOT := Number of atoms included in the lattice section / cluster. Card 2. (A72) TITLE TITLE := Title of the lattice section / cluster. Card(s) 3. (A2,2X,3F12.6,F5.0,2X,3F5.0) (NAME(I),X(I),Y(I),Z(I),QC(I), VX(I),VY(I),VZ(I),I=1,NKTOT) NAME := Element symbol of the Ith atom in the lattice section or cluster. X(I),Y(I),Z(I) := Cartesian coordinates of the Ith atom. QC(I) := Charge of the Ith atom, defaulted to 0.0. This can be used to attach electrostatic charges to atom centers outside BALSAC. VX(I),VY(I),VZ(I) := Cartesian vector to denote possible displacements of the Ith atom, defaulted to (0.0, 0.0, 0.0) . The following listing shows as an example the output file of an interactive BALSAC/CLUSTER session with input from the PLOT3D format example file given in Sec. 6.4.3. The sequence of lines refers to Cards no. 1, 2, 3. ----------------------------------------------------------------------------- 9 Ni(CO)4 molecule Ni .000000 .000000 .000000 0.0 0.0 0.0 0.0 C -2.165000 -2.165000 -2.165000 0.0 0.0 0.0 0.0 O -3.406000 -3.406000 -3.406000 0.0 0.0 0.0 0.0 C 2.165000 2.165000 -2.165000 0.0 0.0 0.0 0.0 O 3.406000 3.406000 -3.406000 0.0 0.0 0.0 0.0 O 3.406000 -3.406000 3.406000 0.0 0.0 0.0 0.0 C 2.165000 -2.165000 2.165000 0.0 0.0 0.0 0.0 C -2.165000 2.165000 2.165000 0.0 0.0 0.0 0.0 O -3.406000 3.406000 3.406000 0.0 0.0 0.0 0.0 ----------------------------------------------------------------------------- next, previous Section / Table of Contents / Index