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PC-SIG Diskette Library (Disk #1469)
[PCjs Machine "ibm5170"]
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Information about “CRYSTAL”
Generate and view 3-D models of crystals. The built-in editor allows
you to modify crystal structures from the included library or
construct entirely new ones.
Sample crystal files are included on this disk, and new crystal
structures may be created by modifying these files or by creating a new
file. CRYSTAL has a complete set of built-in editing
capabilities. When viewing a crystal structure, use the cursor pads to
rotate the model on the x, y and z axis. Also provided are data
files of crystals for use by CHEMICAL and CHEMVIEW, two excellent
companion programs to CRYSTAL. CRYSTAL operates independently or in
conjuction with these programs.
ALUMINUM.TXT
{ Aluminum at 25 Degrees C }.
Make cube dimensions 2.86 A.
Place Al atoms on a face centered cube.
BIF3.TXT
{ BiF3 }
Make cube dimensions 5.12 A.
Make atoms full scale.
Place Bi3+ atoms at the corners of the cube.
Place Bi3+ atoms on the faces of the cube.
Place an F- atom at the center of the cube.
Place F- atoms on the edges of the cube.
Place F- atoms at (0.25,0.25,0.25), (0.25,0.25,0.75).
Place F- atoms at (0.25,0.75,0.25), (0.25,0.25,0.75).
Place F- atoms at (0.75,0.25,0.25), (0.25,0.25,0.75).
Place F- atoms at (0.75,0.75,0.25), (0.25,0.25,0.75).
BPO4.TXT
{ BPO4 }
Make lattice dimensions 4.33, 4.33, 6.64 A.
Make atoms full scale.
Color P atoms Green.
Color B atoms Red.
Place P atoms at the corners of the cube.
Place a P atom at the center of the cube.
Place B atoms at (0,0.5,0.25), (0.5,0,0.75).
Place B atoms at (1,0.5,0.25), (0.5,1,0.75).
Place O atoms at (0.64,0.76,0.63), (0.36,0.76,0.37).
Place O atoms at (0.36,0.24,0.63), (0.64,0.24,0.37).
Duplicate.
CAC2.TXT
{ CaC2 }
Make lattice dimensions 3.87, 3.87, 6.37 A.
Make atoms full scale.
Place Ca2+ atoms at the corners of the cube.
Place Ca2+ atoms on the faces of the cube.
Place C atoms at (0,0,0.406), (0,0,0.594).
Place C atoms at (0,1,0.406), (0,1,0.594).
Place C atoms at (1,0,0.406), (1,0,0.594).
Place C atoms at (1,1,0.406), (1,1,0.594).
Place C atoms at (0,0.5,0.906), (0,0.5,1.094).
Place C atoms at (0,0.5,-0.094), (0,0.5,0.094).
Place C atoms at (0.5,0,0.906), (0.5,0,1.094).
Place C atoms at (0.5,0,-0.094), (0.5,0,0.094).
Place C atoms at (1,0.5,0.906), (1,0.5,1.094).
Place C atoms at (1,0.5,-0.094), (1,0.5,0.094).
Place C atoms at (0.5,1,0.906), (0.5,1,1.094).
Place C atoms at (0.5,1,-0.094), (0.5,1,0.094).
CRYSTAL.DOC
(Use F5 to toggle window size)
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
CU3AU.TXT
{ Cu3Au }.
Make cube dimensions 3.90 A.
Place Au atoms at the corners of the cube.
Place Cu atom at the center of the cube.
Place Cu atoms on the faces of the cube.
CUAU.TXT
{ CuAu }.
Make cube dimensions 390 pm.
Place Au atoms at the corners of the cube.
Place Au atom at the center of the cube.
Place Cu atoms on the faces of the cube.
DIAMOND.TXT
{ Diamond }
Make cube dimensions 2.84 A.
Place C atoms at the corners of the cube.
Place C atoms at the faces of the cube.
Place C atoms at (0.25,0.25,0.25) (0.75,0.75,0.25)
Place C atoms at (0.75,0.25,0.75) (0.25,0.75,0.75).
Duplicate.
FES.TXT
{ FeS }
Make cube dimensions 5.4175 A.
Make atoms full scale.
Color Fe2+ atoms red.
Color S2- atoms yellow.
Place Fe2+ atoms at the corners of the cube.
Place Fe2+ atoms on the faces of the cube.
Place S2- atoms at (0.386,0.386,0.386), (0.614,0.614,0.614).
Place S2- atoms at (0.886,0.114,0.886), (0.114,0.886,0.114).
Place S2- atoms at (0.114,0.114,0.886), (0.886,0.886,0.114).
Duplicate.
GO.TXT
╔═════════════════════════════════════════════════════════════════════════╗
║ <<<< Disk No 1469 CRYSTAL >>>> ║
╠═════════════════════════════════════════════════════════════════════════╣
║ To start the program, type CRYSTAL (press enter) ║
║ ║
║ To copy the documentation to your printer, type ║
║ COPY CRYSTAL.DOC LPT1 (press enter) ║
╚═════════════════════════════════════════════════════════════════════════╝
KMGF3.TXT
{ KMgF3 }
Make lattice dimensions 5.38, 5.38, 8.44 A.
Make atoms full scale.
Place Mg2+ atoms at the corners of the lattice.
Place an Mg2+ atom at the center of the lattice.
Place Mg2+ atoms at (0,0,0.5), (0,1,0.5), (1,0,0.5), (1,1,0.5).
Place Mg2+ atoms at (0.5,0.5,0), (0.5,0.5,1).
Color K+ atoms red.
Place K+ atoms at (0,0.5,0.25), (0,0.5,0.75).
Place K+ atoms at (1,0.5,0.25), (1,0.5,0.75).
Place K+ atoms at (0.5,0,0.25), (0.5,0,0.75).
Place K+ atoms at (0.5,1,0.25), (0.5,1,0.75).
Color F- atoms green.
Place F- atoms at (0,0,0.25), (0,0,0.75).
Place F- atoms at (0,1,0.25), (0,1,0.75).
Place F- atoms at (1,0,0.25), (1,0,0.75).
Place F- atoms at (1,1,0.25), (1,1,0.75).
Place F- atoms at (0.25,0.25,0), (0.25,0.25,0.5), (0.25,0.25,1).
Place F- atoms at (0.25,0.75,0), (0.25,0.75,0.5), (0.25,0.75,1).
Place F- atoms at (0.75,0.25,0), (0.75,0.25,0.5), (0.75,0.25,1).
Place F- atoms at (0.75,0.75,0), (0.75,0.75,0.5), (0.75,0.75,1).
Place F- atoms at (0.5,0.5,0.25), (0.5,0.5,0.75).
LAFEO3.TXT
{ LaFeO3 Perovskite structure }
Make cube dimensions 4.14 A.
Make atoms full scale.
Place Fe3+ atoms at the corners of the cube.
Place an La3+ atom at the center of the cube.
Place O2- atoms on the edges of the cube.
MERCURY.TXT
{ Mercury }.
Make lattice dimensions 334 334 334 pm.
Make lattice angles 30 90 90.
Place Hg atoms on the corners of lattice.
NACL.TXT
{ NaCl Table Salt }
Make cube dimensions 5.62 A.
Make atoms full scale.
Place Cl- atoms at the corners of the cube.
Place an Na+ atom at the center of the cube.
Place Na+ atoms on the edges of the cube.
Place Cl- atoms at the faces of the cube.
SIO2.TXT
{ SiO2 at 600 Deg C }
Make lattice dimensions 5.01, 5.01, 5.47 A.
Make atoms full scale.
Color O atoms Red.
Color Si atoms Yellow.
Place Si atoms at (0.5,0.5,0.333),(0,0.5,0.667),(1,0.5,0.667).
Place Si atoms at (0.5,0,0),(0.5,0,1),(0.5,1,0),(0.5,1,1).
Place O atoms at (0.394,0.197,0.167), (0.606,0.803,0.167).
Place O atoms at (0.197,0.394,0.5), (0.803,0.606,0.5).
Place O atoms at (0.197,0.803,0.833), (0.803,0.197,0.833).
Duplicate.
ZNS.TXT
{ ZnS }
Make cube dimensions 4.16 A.
Place S2- atoms at the corners of the cube.
Place S2- atoms at the faces of the cube.
Place Zn2+ atoms at (0.25,0.25,0.25) (0.75,0.75,0.25)
Place Zn2+ atoms at (0.75,0.25,0.75) (0.25,0.75,0.75).
Directory of PC-SIG Library Disk #1469
Volume in drive A has no label
Directory of A:\
CRYSTAL EXE 167171 12-23-88 9:12a
CRYSTAL DOC 4778 12-23-88 9:15a
SF6 DAT 1028 6-26-88 11:07a
CL2O7 DAT 4172 6-26-88 10:22a
ZN(NH3)4 DAT 2944 6-26-88 11:10a
NITRO DAT 3611 6-26-88 11:03a
FES TXT 411 1-01-80 12:20a
BIF3 TXT 471 1-01-80 12:19a
DIAMOND TXT 264 1-01-80 12:49a
KMGF3 TXT 1021 7-17-88 12:52a
ALUMINUM TXT 115 1-01-80 1:07a
CU3AU TXT 195 1-01-80 1:07a
NACL TXT 262 7-04-88 1:29a
CUAU TXT 194 1-01-80 1:46a
MERCURY TXT 150 1-01-80 12:24a
LAFEO3 TXT 232 7-04-88 2:52a
CAC2 TXT 743 7-08-88 1:10a
ZNS TXT 258 7-08-88 2:58a
BPO4 TXT 431 7-11-88 1:15a
SIO2 TXT 457 7-10-88 1:50a
AG(NH3)2 DAT 4234 6-26-88 10:18a
ASPIRIN DAT 3243 6-26-88 10:19a
SULFANIL DAT 3132 6-26-88 11:07a
DDT DAT 4921 6-26-88 10:23a
BF3 DAT 626 6-26-88 10:19a
CF4 DAT 816 6-26-88 10:21a
NF3 DAT 652 6-26-88 10:29a
S2F10 DAT 1785 6-26-88 11:06a
B2CL4 DAT 966 6-26-88 10:19a
S2CL2 DAT 1800 6-26-88 11:06a
N2O5 DAT 1107 6-26-88 10:29a
C2H5OH DAT 1506 6-26-88 10:20a
PCL5 DAT 896 6-26-88 11:04a
L_TRYPTO DAT 4787 6-26-88 10:28a
PRUSSIAN DAT 5332 6-26-88 11:06a
GLUCOSE DAT 3197 10-09-88 9:57a
THYMINE DAT 2026 10-09-88 9:58a
GLYCINE DAT 1712 6-26-88 10:25a
ALANINE DAT 2251 6-26-88 10:18a
PROLINE DAT 2826 6-26-88 11:05a
LEUCINE DAT 3782 6-26-88 10:26a
TYROSINE DAT 3650 6-26-88 11:08a
TRYPTOPH DAT 4630 6-26-88 11:08a
LACTIC DAT 5560 6-26-88 10:26a
METHIONI DAT 3556 6-26-88 10:28a
ISOLEUCI DAT 3699 6-26-88 10:26a
SERINE DAT 2329 6-26-88 11:07a
THREONIN DAT 2676 6-26-88 11:08a
CYSTEINE DAT 2463 6-26-88 10:24a
ASPARAGI DAT 2803 6-26-88 10:18a
GLUTAMIN DAT 3314 6-26-88 10:24a
ASPARTAT DAT 2535 6-26-88 10:19a
LYSINE DAT 4146 6-26-88 10:28a
CORONENE DAT 6357 6-26-88 10:22a
GLUTAMAT DAT 3115 6-26-88 10:23a
ZN(OH)2 DAT 760 6-26-88 11:10a
CF3COOH DAT 1307 6-26-88 10:20a
CH3COOH DAT 1308 6-26-88 10:21a
ADENINE DAT 2103 10-09-88 9:56a
AT DAT 200 10-09-88 9:56a
TNT DAT 3110 10-09-88 9:58a
ATP DAT 6064 10-09-88 9:56a
NIACIN DAT 1899 10-09-88 9:58a
ISOBUTAN DAT 1835 10-09-88 9:58a
HPO3 DAT 3450 10-09-88 9:57a
BENZENE DAT 1877 10-09-88 9:56a
URATE DAT 2122 10-09-88 9:59a
C6H12 DAT 2475 10-09-88 9:57a
C5H5O2N DAT 1723 10-09-88 9:57a
GO BAT 38 6-14-89 3:12p
GO TXT 617 6-29-89 9:58a
71 file(s) 322226 bytes
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