The next several pages have numerous examples of atoms.inp files
that produce the correct output. In these examples you might find a material of
interest or its isomorph and you will certainly get clues for making
atoms work the way you want. By far the most useful resource for the
crystallographic data needed for these input files is the Crystal
Structures series by R.W.G. Wyckoff.
These examples and many others are available on the Internet. The World wide
Web URL for a big list of input files is http://krazy.phys.washington.edu/html/atoms.html.
The FTP address is krazy.phys.washington.edu. Log in as anonymous
and give your e-mail address as a password. The example input files are in the
directory /pub/Tools/Atoms/. Please feel free to contribute new
input files that you have used. Upload them by FTP to the directory
/pub/Incoming/.
These are examples of atoms.inp files for several pure elements.
Li, Na, K, V, Cr, Fe, Rb, Nb, Mo, Cs, Ba, Ta, W, Eu
Al, Ca, Ni, Cu, Sr, Rh, Pd, Ag, Ir, Pt, Au, Pb, Ce, Yb, Th
Be, Mg, Sc, Ti, Co, Zn, Y, Zr, Tc, Ru, Cd, Hf, Re, Os, Tl, Gd, Tb, Dy, Ho, Er, Tm, Lu
C, Si, Ge, alpha-Sn
Ga, In, S, white-Sn, As
title Cr metal bcc a=2.88
space bcc ! shorthand for I M 3 M
rmax=6.0 a=2.88
atom
! At.type x y z
Cr 0.0 0.0 0.0
--------------------------------------
title Cu metal fcc a=3.61
space fcc ! shorthand for F M 3 M
rmax=6.0 a=3.61
out=feff.inp ! index=true
atom
! At.type x y z
Cu 0.0 0.0 0.0
--------------------------------------
title Ti metal hcp a=2.950 c=4.8646
space hcp ! shorthand for P 63/M M C
rmax=6.0 a=2.95 c=4.6846
out=feff.inp ! index=true
atom
! At.type x y z
ti 0.33333 0.66667 0.25
--------------------------------------
title alpha-tin diamond structure
a = 6.485 space diamond ! shorthand for I D 3 M
atom
! At.type x y z
sn 0.125 0.125 0.125
--------------------------------------
title Gallium, orthorhombic
space D_2h^18 ! same as C m c a
a=4.5107 b=7.6448 c=4.5167
atom
Ga 0.0 0.1525 0.0785
--------------------------------------
title Indium, tetragonal
space I 4/m m m
% note that case is unimportant
a=3.2446 C=4.9367
atom
! At.type x y z tag
In 0.0 0.0 0.0
--------------------------------------
title Rhombic Sulfur
! Wyckoff "Crystal Structures" vol.1 pp 33-34
! correct with this origin
! see the spinel input for an example of the SHIFT keyword
space F D D D
rmax=10.0 a=10.467 b=12.870 c=24.493
core = S3
atom
! At.type x y z tag
S 0.8554 0.9526 0.9516 S1
S 0.7844 0.0301 0.0763 S2
S 0.7069 0.9795 0.0040 S3
S 0.7862 0.9073 0.1290 S4
--------------------------------------
title white tin
Space D_4H^19 ! same as I 41/a m d
rmax = 7.00
a = 5.8197 c = 3.175
atom
! At.type x y z
Sn 0.0 0.25 -0.125
--------------------------------------
title rhombohedral arsenic
space R -3 m
a = 4.123 alpha = 54.16667
atom
As 0.226 0.226 0.226
--------------------------------------
These are examples of atoms.inp files for the following common
lattice types:
title zinc sulfide (zincblende) structure
space zns ! shorthand for F -4 3 M
a 3.615 rmax 8.0 core = Zn
atom
Zn 0.0 0.0 0.0
S 0.25 0.25 0.25
----------------------------------------------
title FeO, sodium chloride structure
space salt ! shorthand for F M 3 M
rmax=6.0 a=3.3108 core=Fe
atom
! At.type x y z cent.
Fe 0.0 0.0 0.0
O 0.5 0.5 0.5
----------------------------------------------
title CsCl Cesium Chloride structure
space = cscl ! shorthand for P M 3 M
a = 4.11 core = Cs rmax = 8.22
atom
Cs 0.0 0.0 0.0
Cl 0.5 0.5 0.5
----------------------------------------------
title Cubic Spinel Structure, MgAl2O4
Space f d 3 m
rmax=7 a=8.0800 !from Wyckoff
shift = -0.125 -0.125 -0.125
core = Mg
atom
! At.type x y z cent.
Mg 0.0 0.0 0.0
Al 0.625 0.625 0.625
O 0.387 0.387 0.387
! u=0.387 in Wyckoff, shift coords
! by (-1/8,-1/8,-1/8)
----------------------------------------------
title cubic EuTiO3, perovskite structure
rmax=7.0 a=3.90 Space P M 3 M core = Ti
atom
! At.type x y z cent.
Eu 0.0 0.0 0.0
Ti 0.5 0.5 0.5
O 0.0 0.5 0.5
----------------------------------------------
title ZnS hexagonal wurtzite structure
space = P 63 m c ! same as c_6v^4
a=3.81 c=6.23 ! gamma set to 120 by ATOM
core = S
atom
Zn 0.33333 0.66666 0.0
S 0.33333 0.66666 0.375
----------------------------------------------
title alpha-Fe2O3, ilmenite structure
Space C_3I^2 ! same as R -3
rmax = 7.00 core = Fe a = 5.538 alpha = 54.6833333
atom
! At.type x y z
Fe .358 .358 .358
Ti .142 .142 .142
O .555 -.04 .235
----------------------------------------------
Here are various examples of crystal structures containing two or three atomic species. Included here are:
title Al2O3
Space R -3 C ! same as D_3D^6
a=4.7628 c=13.0032 gamma=120 core = Al
rmax=7
atom
! At.type x y z cent.
Al 0.0 0.0 0.352
O 0.306 0.0 0.25
-------------------------------------------------
title AlB2, hexagonal aluminum boride structure
space P -3 M 1
rmax=7.0 a=3.009 c=3.262 gamma=120 core = Al
atom
Al 0.0 0.0 0.0
B 0.33333 0.66667 0.5
-------------------------------------------------
title alpha-Fe2O3
Space D_3d^6 ! same as R -3 C
rmax = 7.00 core = iron
a = 5.4135 alpha = 55.2833333
atom
! At.type x y z tag
Fe .355 .355 .355 iron
O .550 -.050 .25 oxy
-------------------------------------------------
title alpha Lead Oxide (PbO2)
space p b c n
rmax=6.0 a=4.947 b=5.951 c=5.497 core = Pb
atom
Pb 0.0 0.178 0.25
O 0.276 0.410 0.425
-------------------------------------------------
title BN primary structure
space p 63/m m c
a 2.504 c 6.661 rmax 8.0 core B
atom
B 0.333333 0.666667 0.25
N 0.333333 0.666667 0.75
-------------------------------------------------
title BN hexagonal structure
space hcp
a 2.504 c 10.01 rmax 8.0 core B
atom
B 0.0 0.0 0.0
N 0.0 0.0 0.333333
-------------------------------------------------
title CaC2, calcium carbide structure
rmax=7.0 Space D_4h^17
a=3.87 c=6.37 core Ca
atom
! At.type x y z tag
Ca 0.0 0.0 0.0
C 0.0 0.0 0.406
-------------------------------------------------
title PrO2 Fluorite structure
space f m 3 m
a=4.9 edge=k rmax=10 core = Pr
atom
Pr 0.0 0.0 0.0
O 0.25 0.25 0.25
-------------------------------------------------
title Cadmium Chloride structure (hexagonal)
space R -3 M
a=3.854 c=17.457 gamma=120
rmax=6.0 core = Cd
atom
Cd 0.0 0.0 0.0
Cl 0.0 0.0 0.25
-------------------------------------------------
title monoclinic CuO (tenorite structure)
space c 2/c ! same as C_2h^6
a=4.653 b=3.410 c=5.108 beta=99.4833 core = Cu
atom
Cu 0.25 0.25 0.0
O 0.0 0.584 0.25
-------------------------------------------------
title HgS, cinnebar, trigonal
a=4.146 c=9.497 gamma=120 core = Hg
space = P 31 2 1
atom
Hg 0.720 0.0 0.333333
S 0.485 0.0 0.833333
-------------------------------------------------
title K2 Ni F4 structure
space I 4/m m m
a=3.8 c=13.2 core = nick.
atom
! tag
K 0.0 0.0 0.36 pot.
Ni 0.0 0.0 0.0 nick.
O 0.0 0.5 0.0 O1
O 0.0 0.0 0.18 O2
-------------------------------------------------
title Mn3O4, hausmannite structure
a 5.75 c 9.42 core Mn2
rmax=7.0 Space i 41/a m d
atom
! At.type x y z tag
Mn 0.0 0.75 0.125 Mn1
Mn 0.0 0.0 0.5 Mn2
O 0.0 0.25 0.375
-------------------------------------------------
title MnO2, cassiterite structure
a 4.396 c 2.871 core Mn
rmax=6.0 Space P 42/M N M
atom
! At.type x y z tag
Mn 0.0 0.0 0.0
O .3 .3 0.0
-------------------------------------------------
title sodium chromate, Na2CrO4
space c m c m
a 5.861 b 9.259 c 7.138
rmax 7 core Na2
atom
Na 0.0 0.20 0.25 Na1
Na 0.0 0.50 0.0 Na2
Cr 0.0 0.85 0.25
O 0.28 0.45 0.25 O1
O 0.0 0.25 0.57 O2
-------------------------------------------------
title Y2O3, cubic bixbyite structure
rmax=7.0 Space I A 3
a=10.604 core = Y2
atom
! At.type x y z
Y 0.25 0.25 0.25 Y1
Y -0.0314 0.0 0.25 Y2
O 0.389 0.150 0.377
-------------------------------------------------
title PbTiO3, distorted perovskite
Space P 4 m m
a=3.885 c=4.139
rmax=7 core = Ti
atom
! At.type x y z tag
Pb 0.0 0.0 0.0
Ti 0.5 0.5 0.5377
O 0.5 0.5 0.1118 axial
O 0.0 0.5 0.6174 planar
-------------------------------------------------
title PbZrO3 distorted perovskite
a = 5.88 b = 11.78 c = 8.22 core = Pb1
rmax=5.0 Space p b a m
atom
! At.type x y z Tag
Pb 0.7064 0.1266 0.0 Pb1
Pb 0.7064 0.1266 0.5 Pb2
Zr 0.2423 0.125 0.25
O 0.271 0.156 0.0 O1
O 0.288 0.096 0.5 O2
O 0.032 0.2608 0.283 O3
O 0.0 0.5 0.206 O4
O 0.0 0.0 0.248 O5
-------------------------------------------------
title Platinum Silicide, PtSi
title P b m n in Wyckoff, just for the sake of confusion
a = 5.595 b = 3.603 c = 5.932 core = Pt
rmax=5.2 Space p n m a
atom
! At.type x y z Tag
Pt 0.010 0.250 0.195
Si 0.195 0.250 0.590
----------------------------------------
Here are several examples of atoms.inp files for various High Tc
superconductors. The crystallographic literature on this class of materials is
quite large and there are significant structural differences even between
similar materials. Two recommended resources for crystal information are
Copper Oxide Superconductors by Poole, Datta, and Farach,
Wiley-Interscience, New York (1988) and Physical Properties of High
Temperature Superconductors II, ed. by Ginsberg, World Scientific (1990).
title YBCO: Y Ba2 Cu3 O7 (1-2-3 structure)
space P M M M
rmax=5.2 a 3.823 b 3.886 c 11.681
dwarf on core = Cu1
atom
! At.type x y z tag
Y 0.5 0.5 0.5
Ba 0.5 0.5 0.184
Cu 0 0 0 Cu1
Cu 0 0 0.356 Cu2
O 0 0.5 0 O1
O 0 0 0.158 O2
O 0 0.5 0.379 O3
O 0.5 0 0.377 O4
--------------------------------------------
title Bi2 Sr2 Ca Cu2 O8 (2-2-1-2 structure)
space F m m m
a=5.411 b=5.418 c=30.89 core = Cu
atom
Bi 0.0 0.0 0.20
Sr 0.0 0.5 0.11
Ca 0.0 0.5 0.0
Cu 0.0 0.0 0.05
O 0.25 0.25 0.05 O1
O 0.0 0.5 0.20 O2
O 0.0 0.0 0.13 O3
----------------------------------------------------
title Pb2 Y Sr2 Cu3 O8 (2-1-2-3 structure)
space P 4/m m m
a=3.813 c=15.76 core = Cu1
atom
Pb 0.5 0.5 0.39
Sr 0.0 0.0 0.22
Y 0.0 0.0 0.0
Cu 0.5 0.5 0.11 Cu1
Cu 0.0 0.0 0.5 Cu2
O 0.0 0.5 0.10 O1
O 0.5 0.5 0.25 O2
O 0.0 0.0 0.38 O3
----------------------------------------------------
title tetragonal Tl2 Ba2 Cu O6, (2-2-0-1 structure)
space I 4/m m m
a = 3.866 c = 23.239 rmax = 6.0 core = Cu
atom
Tl 0.5 0.5 0.20265
Ba 0.0 0.0 0.08301
Cu 0.5 0.5 0.0
O 0.0 0.5 0.0 O1
O 0.5 0.5 0.1168 O2
O 0.5 0.5 0.2889 O3
----------------------------------------------------
title Y Ba2 Cu4 O8 (1-2-4 structure)
space C m m m
a=3.8415 b=3.8707 c=27.240 core = Cu1
atom
! Type x y z tag
Y 0.5 0.5 0.0
Ba 0.5 0.5 0.1356
Cu 0.0 0.0 0.2127 Cu1
Cu 0.0 0.0 0.0614 Cu2
O 0.0 0.0 0.1454 O1
O 0.5 0.0 0.0524 O2
O 0.0 0.5 0.0528 O3
O 0.0 0.5 0.2181 O4
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