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CRYSTAL.DOC
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1988-12-23
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CRYSTAL is a 3 dimensional molecular modeling program that generates
computer models of ionic crystal structures. This program is a
companion program with CHEMICAL and CHEMVIEW.
To display the example data files first use the Read command to
read a text description from the disk. Then use the View command
to display this crystal. While viewing the crystal use the cursor
keys to change the direction of rotation. The X,Y, and Z keys
change the view be along the corresponding axis. The space bar
returns to the menu screen.
New crystal structures are easiest to make by modifying an existing
file. The F1 key gives help for using the editor, and the shift F1
key shows this help file. The commands and atoms/ions allowed are
listed below (all commands must end in a period).
{ COMMENT }
Color __ atoms Red|Pink|Light_Pink|Orange|Gold|Yelow|Mint_Green
Forrest_Green|Green|Light_Green|Light_Blue
Violet_Blue|Blue_Violet|Blue|White.
Duplicate cells.
Make atoms __ scale.
Make cube dimensions __ A|pm.
Make lattice dimensions __ __ __ A|pm.
Make lattice angles __ __ __ degrees.
Place __ atom|atoms at center|corner|edge|face of cube|lattice.
Place __ atoms at (__,__,__), (__,__,__), ... .
Place __ atoms on body centered cube.
Place __ atoms on cubic closest packing.
Place __ atoms on face centered cube."),
Place __ atoms on a hexagonal lattice.").
Ac 2.0 Ac3+ 1.11 Ag 1.44 Ag+ 0.97 Al 1.43
Al3+ 0.57 Am3+ 1.00 Am4+ 0.85 As 1.21 As3+ 0.69
As3- 1.99 As5+ 0.47 At 1.40 Au 1.44 Au+ 1.37
B 0.88 B3+ 0.2 Ba 2.17 Ba2+ 1.38 Be 1.11
Be2+ 0.31 Bi 1.46 Bi3+ 1.20 Bi3- 2.217 Bi5+ 0.74
Br 1.14 Br- 1.97 Br7+ 0.39
C 0.77 C4+ 0.15 C4- 2.60 Ca 1.97 Ca2+ 1.06
Cd 1.49 Cd2+ 0.99 Cl 0.99 Cl- 1.81 Cl7+ 0.26
Co 1.26 Co2+ 0.78 Co3+ 0.65 Cr 1.25 Cr2+ 0.80
Cr3+ 0.70 Cr6+ 0.52 Cs 2.62 Cs+ 1.70 Cu 1.28
Cu+ 0.96 Cu2+ 0.72
F 0.64 F- 1.36 F7 0.07 Fe 1.26 Fe2+ 0.80
Fe3+ 0.67
Ga 1.22 Ga3+ 0.65 Ge 1.22 Ge2+ 0.65 Ge4+ 0.55
H- 2.08 Hg 1.55 Hg2+ 1.12
I 1.33 I- 2.16 I7+ 0.50 In 1.62 In3+ 0.95
Ir 1.35 Ir4+ 0.66
K 2.31 K+ 1.33 Kr 1.69
La 1.88 La3+ 1.07 Li 1.52
Mg 1.60 Mg2+ 0.75 Mn 1.29 Mn2+ 0.83 Mn3+ 0.52
Mn7+ 0.46 Mo 1.36 Mo4+ 0.68 Mo6+ 0.65
N 0.70 N3- 1.56 N5+ 0.11 Na 1.86 Na 1.86
Na+ 1.00 Ne 1.12 Ni 1.24 Ni2+ 0.74 Np3+ 1.02
Np4+ 0.88
O 0.66 O2- 1.4 O6+ 0.09 Os 1.34 Os4+ 0.65
P 1.1 P3- 1.92 P5+ 0.34 Pb 1.75 Pd 1.38
Pd2+ 0.50 Po 1.4 Po4+ 0.9 Pt 1.38 Pt2+ 0.52
Pt4+ 0.55 Pu3+ 1.01 Pu4+ 0.86 Ra 2.2 Ra2+ 1.42
Rb 2.44 Re 1.37 Re6+ 0.52 Rh 1.34 Rh3+ 0.75
Rh4+ 0.65 Ru 1.33 Ru4+ 0.60
S 1.04 S2- 1.855 S6+ 0.29 Sb 1.41 Sb3+ 0.90
Sb3- 2.17 Sb5+ 0.62 Sc 1.6 Sc3+ 0.83 Se 1.17
Se- 1.96 Se4+ 0.40 Se6+ 0.42 Si 1.17 Si4+ 0.40
Sn 1.4 Sn2+ 1.02 Sn4+ 0.65 Sr 2.15 Sr2+ 1.18
Tc 1.3 Tc4+ 0.50 Te 1.37 Te2- 2.21 Te4+ 0.84
Te6+ 0.56 Th4+ 0.95 Ti 1.46 Ti2+ 0.76 Ti4+ 0.60
Tl 1.71
U3+ 1.04 U4+ 0.89
V 1.31 V2+ 0.82 V3+ 0.75 V5+ 0.59
W 1.37 W4+ 0.68 W6+ 0.65
Xe 1.9
Y 1.80 Y3+ 0.91
Zn 1.33 Zn2+ 0.75 Zr 1.57 Zr4+ 0.80
CRYSTAL is written in Turbo PROLOG version 2.0 and Turbo C. The
Turbo PROLOG toolbox is also used.
CHEMICAL, CHEMVIEW, and CRYSTAL are placed in the Public Domain and
may be freely copied and distributed. The latest version of these
programs with source code can be obtained from the author for $20
(for all three). Updates are $10 for registered users. Add $5 for
overseas shipping and $3 for 3 1/2 inch disks. Version 4.1 of
PLANETS (an astronomy program that shows planetary motion) is
available for $10. The source code is not for public distibution
and is only available from the author.
Larry Puhl
6 Plum Court
Sleepy Hollow, Ill. 60118