EPINET and CrystalMaker Software

The CrystalMaker file links on the EPINET 3D network pages are text files formatted to be read directly into the CrystalMaker software. Downloading and opening a file within CrystalMaker gives a 3D image similar to those shown in the 3D Network pages. User options within CrystalMaker allow the images to be rotated in 3D, viewed as blue–red stereo images, etc.

Caveat: These images should be treated with some caution, as current implementations of CrystalMaker force edge connections according to metric distance criteria only. This means some images have spurious edges and vertex degrees larger than the correct vertex degree entries in the relevant 3D Framework page.

The CrystalMaker files are formatted with pseudo–atoms of atomic number 1,2,3… etc., for true network vertices. Rare–earth pseudo–atoms are appended to represent all edge mid–points to assist the model–building within CrystalMaker. Duplicate vertices are sometimes listed by CrystalMaker.

Here is an example file:

NOTE	 refined by Systre from s2223_FG.pgr
TITL	s2223_FG_3_1_D_0

MODL 1
SPGR	208

CELL	24.852800 24.852800 24.852800 90.000000 90.000000 90.000000
VIEW	0.583	1.603	0.301
DCUE	0.2	0	1
BKCL	1	1	1
BRAD 	0.8	0.9
COLS 	1
SHCL 	1
BNCL 	0.5	0.41	0.95

BMAX	H	La	6.21820000
BMAX	He	Ce	4.39839585

XYZR	-0.1	1.1	-0.1	1.1	-0.1	1.1

TYPE
H	0.010000 0.097510 0.677410 1.000000 
He	0.010000 0.097510 0.677410 1.000000 
La	0.010000 0.097510 0.677410 1.000000 
Ce	0.010000 0.097510 0.677410 1.000000 

ATOM
H	 H	 0.000000 0.500000 0.250000 
He	 He	 0.000000 0.500000 0.250000 
H	 H	 0.000000 0.500000 -0.250000 
He	 He	 -0.250000 0.750000 0.250000 
La	 La	 0.000000 0.500000 0.000000 
Ce	 Ce	 -0.125000 0.625000 0.250000 

In this example file the essential crystallographic description is contained in the space group entry, the unit cell geometry and the vertex positions.

The space group entry listed by standard 3D space group number from the International Tables for Crystallography:

SPGR	208

The unit cell geometry, listed in the form a, b, c, alpha, beta, gamma:

CELL	24.852800 24.852800 24.852800 90.000000 90.000000 90.000000  

The vertex positions:

ATOM
H	 H	 0.000000 0.500000 0.250000 
He	 He	 0.000000 0.500000 0.250000 
H	 H	 0.000000 0.500000 -0.250000 
He	 He	 -0.250000 0.750000 0.250000 
La	 La	 0.000000 0.500000 0.000000 
Ce	 Ce	 -0.125000 0.625000 0.250000 

Here the vertices are H and He, and edge midpoints are La and Ce. The crystal coordinates are the 3 real numbers listed in each row. One of the H positions is redundant, leaving 2 essential vertex positions, and 2 distinct edge midpoints. If you have CrystalMaker, you can readily read this data by loading the file in CrystalMaker, and checking the crystallographic description using the “Edit… Structure…” command.