#F Crystals_xrayserver.dat #UT Crystals_xrayserver: Crystal structures with atomic coordinates in unit cell and cell dimensions #UIDL xfh #UD #UD This file contains the list of crystals available Sergey Stepanov's X-Ray Server #UD https://x-server.gmca.aps.anl.gov/ #UD S. Stepanov, "X-ray server: an online resource for simulations of X-ray diffraction and scattering". #UD In: "Advances in Computational Methods for X-ray and Neutron Optics", Ed. M.Sanches del Rio; Proceedings SPIE, v.5536, p.16-26, (2004). #UD #UD The crystal structures are arranged using as a scan #UD identifier (#S) the atomic number of the heavier atom #UD present in the crystal. Several crystal are possible with #UD the same scan id, but they do not conflict. #UD #UD The following keyword contain other information: #UD #UCOMMENT comment #UD #UCELL a b c alpha beta gamma #UD The unit cell dimensions (A and deg) (*MANDATORY, IT MUST EXIST*) #UD #UD #UD Data columns: #UD AtomicNumber Fraction X Y Z Biso #UD #UD #UD This file has been created with the python code that can be found at: #UD https://github.com/91902078/yb66/tree/main/yb66/stepanov #UD #S 15 ADP #UCELL 7.53 7.53 7.542 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=ADP #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; ADP = Ammonium Dihydrogen Phosphate (NH4H2PO4) #UCOMMENT ; Space group: #122, I-42d, Density: 1.80 g/cm3 (Wikipedia) #UCOMMENT ;-------------------------------------------------------------------------- #UCOMMENT ; Source: http://rruff.geo.arizona.edu/AMS #UCOMMENT ; A.A.Khan, W.H.Baur "Refinement of the crystal structures of ammonium #UCOMMENT ; dihydrogen phosphate and ammonium dihydrogen arsenate", #UCOMMENT ; Acta Crystallographica B29 (1973) 2721-2726 #UCOMMENT ; #UCOMMENT ; Database_code_amcsd 0009493 #UCOMMENT ; 7.4997 7.4997 7.5494 90 90 90 I-42d #UCOMMENT ; atom x y z occ Biso B(1,1) B(2,2) B(3,3) B(1,2) B(1,3) B(2,3) #UCOMMENT ; P 0 0 0 .0055 .0055 .0084 0 0 0 #UCOMMENT ; N 0 0 .5 .0110 .0110 .0088 0 0 0 #UCOMMENT ; O .0843 .1466 .1151 .0075 .0083 .0118 .0013 -.0022 -.0037 #UCOMMENT ; H(n) -.002 .089 .563 2.8 #UCOMMENT ; H(o) .25 .150 .125 .5 5 #UCOMMENT ; Submitted by Elisa Buffagni, CNR #UCOMMENT ;-------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 15 1 0.0000 0.0000 0.0000 15 1 0.5000 0.0000 0.7500 15 1 0.5000 0.5000 0.5000 15 1 0.0000 0.5000 0.2500 7 1 0.0000 0.0000 0.5000 7 1 0.5000 0.0000 0.2500 7 1 0.5000 0.5000 0.0000 7 1 0.0000 0.5000 0.7500 8 1 0.0843 0.1466 0.1151 8 1 0.9157 0.8534 0.1151 8 1 0.1466 0.9157 0.8849 8 1 0.8534 0.0843 0.8849 8 1 0.4157 0.1466 0.6349 8 1 0.5843 0.8534 0.6349 8 1 0.3534 0.9157 0.8651 8 1 0.6466 0.0843 0.8651 8 1 0.5843 0.6466 0.6151 8 1 0.4157 0.3534 0.6151 8 1 0.6466 0.4157 0.3849 8 1 0.3534 0.5843 0.3849 8 1 0.9157 0.6466 0.1349 8 1 0.0843 0.3534 0.1349 8 1 0.8534 0.4157 0.3651 8 1 0.1466 0.5843 0.3651 1 1 0.9980 0.0890 0.5630 1 1 0.0020 0.9110 0.5630 1 1 0.0890 0.0020 0.4370 1 1 0.9110 0.9980 0.4370 1 1 0.5020 0.0890 0.1870 1 1 0.4980 0.9110 0.1870 1 1 0.4110 0.0020 0.3130 1 1 0.5890 0.9980 0.3130 1 1 0.4980 0.5890 0.0630 1 1 0.5020 0.4110 0.0630 1 1 0.5890 0.5020 0.9370 1 1 0.4110 0.4980 0.9370 1 1 0.0020 0.5890 0.6870 1 1 0.9980 0.4110 0.6870 1 1 0.9110 0.5020 0.8130 1 1 0.0890 0.4980 0.8130 1 0.5 0.2500 0.1500 0.1250 1 0.5 0.7500 0.8500 0.1250 1 0.5 0.1500 0.7500 0.8750 1 0.5 0.8500 0.2500 0.8750 1 0.5 0.2500 0.1500 0.6250 1 0.5 0.7500 0.8500 0.6250 1 0.5 0.3500 0.7500 0.8750 1 0.5 0.6500 0.2500 0.8750 1 0.5 0.7500 0.6500 0.6250 1 0.5 0.2500 0.3500 0.6250 1 0.5 0.6500 0.2500 0.3750 1 0.5 0.3500 0.7500 0.3750 1 0.5 0.7500 0.6500 0.1250 1 0.5 0.2500 0.3500 0.1250 1 0.5 0.8500 0.2500 0.3750 1 0.5 0.1500 0.7500 0.3750 #S 13 AlAs #UCELL 5.6618 5.6618 5.6618 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=AlAs #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; AlAs -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ---- #N 5 #L AtomicNumber Fraction X Y Z 13 1 0.00, 0.00, 0.00 13 1 0.00, 0.50, 0.50 13 1 0.50, 0.00, 0.50 13 1 0.50, 0.50, 0.00 33 1 0.25, 0.25, 0.25 33 1 0.25, 0.75, 0.75 33 1 0.75, 0.25, 0.75 33 1 0.75, 0.75, 0.25 #S 13 AlFe3 #UCELL 5.8 5.8 5.8 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=AlFe3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; AlFe3 - symmetry: F m -3 m , space group #225, Z=4 #UCOMMENT ; ------------------------------------------------------- #UCOMMENT ; DO_3 crystal structure #UCOMMENT ; Data from http://cimesg1.epfl.ch/CIOLS/crystal1.pl #UCOMMENT ; Added by myself when searching for Fe3Si. #UCOMMENT ; The structure has 3 types of nodes: #UCOMMENT ; Al, 0, 0, 0 #UCOMMENT ; Fe1, 1/2, 1/2, 1/2 #UCOMMENT ; Fe2, 1/4, 1/4, 1/4 #UCOMMENT ; -- the rest of the coordinates are produced by the space group symmetry. #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 13 1 0.0, 0.0, 0.0 13 1 0.0, 0.5, 0.5 13 1 0.5, 0.0, 0.5 13 1 0.5, 0.5, 0.0 26 1 0.5, 0.5, 0.5 26 1 0.0, 0.0, 0.5 26 1 0.0, 0.5, 0.0 26 1 0.5, 0.0, 0.0 26 1 0.25, 0.25, 0.25 26 1 0.25, 0.25, 0.75 26 1 0.25, 0.75, 0.25 26 1 0.25, 0.75, 0.75 26 1 0.75, 0.25, 0.25 26 1 0.75, 0.25, 0.75 26 1 0.75, 0.75, 0.25 26 1 0.75, 0.75, 0.75 #S 13 AlN #UCELL 3.11 3.11 4.98 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=AlN #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; AlN - Hexagonal: P63mc (186) #UCOMMENT ; The atomic coordinates data are identical to those in GaN #UCOMMENT ; The lattice parameters are taken from: #UCOMMENT ; http://nina.ecse.rpi.edu/shur/nitride.htm #UCOMMENT ; See also: #UCOMMENT ; M. E. Levinshtein, S. L. Rumyantsev, and M. S. Shur, Editors, #UCOMMENT ; John Wiley and Sons, 2001 #UCOMMENT ; "Properties of Advanced Semiconductor Materials: GaN, AlN, InN, BN, and SiGe". #UCOMMENT ; #UCOMMENT ; This is a Wurzite-type structure, i.e. a hexagonal analog of the #UCOMMENT ; Zinc Blende lattice -- see: #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/b4.html #UCOMMENT ; http://www.ioffe.rssi.ru/SVA/NSM/Semicond/GaN/basic.html #UCOMMENT ; http://www.semiconductors.co.uk/nitrides.htm#GaN #UCOMMENT ; #UCOMMENT ; All the coordinates for each atom are leading and the symmetry group #UCOMMENT ; transforms them into themselves. #UCOMMENT ; #UCOMMENT ; Density = 3.23 g/cm^3 #UCOMMENT ;---------------------------- #N 5 #L AtomicNumber Fraction X Y Z 13 1 0.33333333, 0.66666667, 0.00000000 13 1 0.66666667, 0.33333333, 0.50000000 7 1 0.33333333, 0.66666667, 0.37480000 7 1 0.66666667, 0.33333333, 0.87480000 #S 13 AlP #UCELL 5.458 5.458 5.458 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=AlP #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; AlP -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ---- #N 5 #L AtomicNumber Fraction X Y Z 13 1 0.00, 0.00, 0.00 13 1 0.00, 0.50, 0.50 13 1 0.50, 0.00, 0.50 13 1 0.50, 0.50, 0.00 15 1 0.25, 0.25, 0.25 15 1 0.25, 0.75, 0.75 15 1 0.75, 0.25, 0.75 15 1 0.75, 0.75, 0.25 #S 26 alpha-Fe #UCELL 2.8664 2.8664 2.8664 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=alpha-Fe #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; alpha-Fe bcc crystal structure type: I m - 3 m, space group #229 #UCOMMENT ; Source: #UCOMMENT ; Submitted by Pranaba Kishor Muduli, Paul-Drude-Institut #UCOMMENT ; rho=7.874 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 26 1 0.0, 0.0, 0.0 26 1 0.5, 0.5, 0.5 #S 13 AlSb #UCELL 6.1355 6.1355 6.1355 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=AlSb #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; AlSb -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ---- #N 5 #L AtomicNumber Fraction X Y Z 13 1 0.00, 0.00, 0.00 13 1 0.00, 0.50, 0.50 13 1 0.50, 0.00, 0.50 13 1 0.50, 0.50, 0.00 51 1 0.25, 0.25, 0.25 51 1 0.25, 0.75, 0.75 51 1 0.75, 0.25, 0.75 51 1 0.75, 0.75, 0.25 #S 13 Aluminium #UCELL 4.0494 4.0494 4.0494 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Aluminium #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Aluminium #UCOMMENT ; #225 Fm-3m #UCOMMENT ; PDF Entry # 00-004-0787 #UCOMMENT ; Swanson, Tatge., Natl. Bur. Stand. (U.S.), Circ. 539 I, 11 (1953) #UCOMMENT ; Submitted by Bernd Jenichen 5/2013 #UCOMMENT ; See also: http://en.wikipedia.org/wiki/Aluminium #UCOMMENT ; ----------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 13 1 0., 0., 0. 13 1 0.5, 0.5, 0. 13 1 0.5, 0., 0.5 13 1 0., 0.5, 0.5 #S 56 BaTiO3 #UCELL 4.031 4.031 4.031 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=BaTiO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; BaTiO3 - symmetry: Pm3m (No 221), (z=1), rho=5.915 #UCOMMENT ; - data by Jose Santiso, Institute of Material Science of Barcelona #UCOMMENT ; Poisson ratio may be incorrect #UCOMMENT ;------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 56 1 0., 0., 0. 22 1 0.5, 0.5, 0.5 8 1 0., 0.5, 0.5 8 1 0.5, 0., 0.5 8 1 0.5, 0.5, 0. #S 13 Beril #UCELL 9.088 9.088 9.1896 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Beril #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Beryl [Al2 Be3 (SiO3)6] -- a hexagonal structure (DABAX data). #UCOMMENT ; ---------------------- #N 5 #L AtomicNumber Fraction X Y Z 13 1 0.6667, 0.3333, 0.25 13 1 0.3333, 0.6667, 0.25 13 1 0.6667, 0.3333, 0.75 13 1 0.3333, 0.6667, 0.75 4 1 0.5, 0.0, 0.25 4 1 0.0, 0.5, 0.25 4 1 0.5, 0.5, 0.25 4 1 0.5, 0.0, 0.75 4 1 0.0, 0.5, 0.75 4 1 0.5, 0.5, 0.75 14 1 0.3875, 0.1159, 0.0 14 1 -0.3875, -0.1159, 0.0 14 1 0.2716, 0.3875 , 0.0 14 1 -0.2716, -0.3875, 0.0 14 1 0.1159, -0.2716, 0.0 14 1 -0.1159, 0.2716, 0.0 14 1 0.3875, 0.1159, 0.5 14 1 -0.3875, -0.1159, 0.5 14 1 0.2716, 0.3875, 0.5 14 1 -0.2716, -0.3875, 0.5 14 1 0.1159, -0.2716, 0.5 14 1 -0.1159, 0.2716, 0.5 8 1 0.3100, 0.2366, 0.0 8 1 -0.3100, -0.2366, 0.0 8 1 0.0734, 0.3100, 0.0 8 1 -0.0734, -0.3100, 0.0 8 1 0.2366, -0.0734, 0.0 8 1 -0.2366, 0.0734, 0.0 8 1 0.3100, 0.2366, 0.5 8 1 -0.3100, -0.2366, 0.5 8 1 0.0734, 0.3100, 0.5 8 1 -0.0734, -0.3100, 0.5 8 1 0.2366, -0.0734, 0.5 8 1 -0.2366, 0.0734, 0.5 8 1 0.4988, 0.1455, 0.1453 8 1 -0.4988, -0.1455, 0.1453 8 1 0.3533, 0.4988, 0.1453 8 1 -0.3533, -0.4988, 0.1453 8 1 -0.1455, 0.3533, 0.1453 8 1 0.1455, -0.3533, 0.1453 8 1 0.4988, 0.1455, 0.6453 8 1 -0.4988, -0.1455, 0.6453 8 1 0.3533, 0.4988, 0.6453 8 1 -0.3533, -0.4988, 0.6453 8 1 -0.1455, 0.3533, 0.6453 8 1 0.1455, -0.3533, 0.6453 8 1 0.4988, 0.3533, 0.3547 8 1 0.1455, 0.4988, 0.3547 8 1 -0.3533, 0.1455, 0.3547 8 1 0.3533, -0.1455, 0.3547 8 1 -0.4988, -0.3533, 0.3547 8 1 -0.1455, -0.4988, 0.3547 8 1 0.4988, 0.3533, 0.8547 8 1 0.1455, 0.4988, 0.8547 8 1 -0.3533, 0.1455, 0.8547 8 1 0.3533, -0.1455, 0.8547 8 1 -0.4988, -0.3533, 0.8547 8 1 -0.1455, -0.4988, 0.8547 #S 4 Beryllium #UCELL 2.287 2.287 3.583 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Beryllium #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Beryllium: #UCOMMENT ; a hexagonal Closed-packed structure (data from DABAX server) #UCOMMENT ; The structure is defined by an atom A located at (1/3 2/3 1/4) #UCOMMENT ; and an atom B at (2/3 1/3 3/4) in the prism cell. #UCOMMENT ;------------------------------------ #N 5 #L AtomicNumber Fraction X Y Z 4 1 0.333333, 0.666667, 0.25 4 1 0.666667, 0.333333, 0.75 #S 83 Bismuth-fcc #UCELL 6.572 6.572 6.572 87.57 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Bismuth-fcc #UCOMMENT ; #UCOMMENT ; --------------- #N 5 #L AtomicNumber Fraction X Y Z 83 1 0.000, 0.000, 0.000 83 1 0.000, 0.500, 0.500 83 1 0.000, 0.968, 0.968 83 1 0.468, 0.468, 0.468 83 1 0.500, 0.000, 0.500 83 1 0.500, 0.500, 0.000 83 1 0.968, 0.000, 0.968 83 1 0.968, 0.968, 0.000 #S 83 Bismuth-primitive #UCELL 4.746 4.746 4.746 57.27 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Bismuth-primitive #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Bi crystal - due to Christian Blome, University of Duisburg-Essen #UCOMMENT ; (these two descriptions correspond to the same crystal, but the #UCOMMENT ; cell orientation is different). #UCOMMENT ; It would be helpful to check the atomic positions with the space #UCOMMENT ; group generator. Does anyone know what is the space groups for #UCOMMENT ; this crystal? #UCOMMENT ; --------------- #N 5 #L AtomicNumber Fraction X Y Z 83 1 0.000, 0.000, 0.000 83 1 0.468, 0.468, 0.468 #S 15 Black_Phosphorus #UCELL 3.3161 10.478 4.3763 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Black_Phosphorus #UCOMMENT ; Resulted material density=10.800g/cm3 deviates from declared=10.210g/cm3 by 6%; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; HfO2 - symmetry: amourphous, density = 9.68 g/cm3 #UCOMMENT ; Submitted by Orb Acton, University of Washington #UCOMMENT ; ----------- #UCOMMENT ;#HfO2 #UCOMMENT ; 0, 8, 9.68 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Black Phosphorus #UCOMMENT ; Source: #UCOMMENT ; Allan Brown & Stig Rundqvist "Refinement of the crystal structure of black phosphorus", #UCOMMENT ; Acta Cryst. (1965), 19, 684. #UCOMMENT ; ------------------------------------------------------------------------- #UCOMMENT ; Symmetry group=064 Cmca, Density=2.69g/cm3, Z=8 #UCOMMENT ; Syngony=Orthorhombic (5) #UCOMMENT ; Submitted by Eric Nilsson #UCOMMENT ; IP=194.47.254.217 (host=maxiv-pc-465.maxiv.lu.se) #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 15 1 0.0000, 0.1017, 0.0806 15 1 0.0000, 0.3983, 0.5806 15 1 0.0000, 0.8983, 0.9194 15 1 0.0000, 0.6017, 0.4194 15 1 0.5000, 0.6017, 0.0806 15 1 0.5000, 0.8983, 0.5806 15 1 0.5000, 0.3983, 0.9194 15 1 0.5000, 0.1017, 0.4194 #S 6 C8H5KO4 #UCELL 9.6017 13.3049 6.4665 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=C8H5KO4 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; C8H5KO4 #UCOMMENT ; Source: #UCOMMENT ; https://scripts.iucr.org/cgi-bin/paper?S1600576721007366 #UCOMMENT ; Symmetry group=029 Pca21, Density=1.6395g/cm3, Z=4 #UCOMMENT ; Syngony=Orthorhombic (5) #UCOMMENT ; Submitted by Eduard Ibragimov #UCOMMENT ; IP=83.149.241.254 (host=..crys.ras.ru) #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 6 1 0.0472, 0.9502, 0.5977 6 1 0.0580, 0.7586, 0.7703 6 1 0.0591, 0.2107, 0.1589 6 1 0.0630, 0.1154, 0.0722 6 1 0.0686, 0.6572, 0.8736 6 1 0.1627, 0.9202, 0.7084 6 1 0.1686, 0.8251, 0.7921 6 1 0.1775, 0.2823, 0.1288 6 1 0.3225, 0.2823, 0.6288 6 1 0.3314, 0.8251, 0.2921 6 1 0.3373, 0.9202, 0.2084 6 1 0.4314, 0.6572, 0.3736 6 1 0.4370, 0.1154, 0.5722 6 1 0.4409, 0.2107, 0.6589 6 1 0.4420, 0.7586, 0.2703 6 1 0.4528, 0.9502, 0.0977 6 1 0.5472, 0.0498, 0.5977 6 1 0.5580, 0.2414, 0.7703 6 1 0.5591, 0.7893, 0.1589 6 1 0.5630, 0.8846, 0.0722 6 1 0.5686, 0.3428, 0.8736 6 1 0.6627, 0.0798, 0.7084 6 1 0.6686, 0.1749, 0.7921 6 1 0.6775, 0.7177, 0.1288 6 1 0.8225, 0.7177, 0.6288 6 1 0.8314, 0.1749, 0.2921 6 1 0.8373, 0.0798, 0.2084 6 1 0.9314, 0.3428, 0.3736 6 1 0.9370, 0.8846, 0.5722 6 1 0.9409, 0.7893, 0.6589 6 1 0.9420, 0.2414, 0.2703 6 1 0.9528, 0.0498, 0.0977 1 1 0.7484, 0.1966, 0.8630 1 1 0.5412, 0.9839, 0.5440 1 1 0.1250, 0.2771, 0.5950 1 1 0.7388, 0.0356, 0.7220 1 1 0.3557, 0.0992, 0.5030 1 1 0.2516, 0.8034, 0.3630 1 1 0.7516, 0.1966, 0.3630 1 1 0.2484, 0.8034, 0.8630 1 1 0.4588, 0.0161, 0.0440 1 1 0.9588, 0.9839, 0.0440 1 1 0.0412, 0.0161, 0.5440 1 1 0.8750, 0.7229, 0.0950 1 1 0.3750, 0.2771, 0.0950 1 1 0.6250, 0.7229, 0.5950 1 1 0.2612, 0.9644, 0.2220 1 1 0.7612, 0.0356, 0.2220 1 1 0.2388, 0.9644, 0.7220 1 1 0.6443, 0.9008, 0.0030 1 1 0.1443, 0.0992, 0.0030 1 1 0.8557, 0.9008, 0.5030 19 1 0.4015, 0.5389, 0.8853 19 1 0.5985, 0.4611, 0.3853 19 1 0.0985, 0.5389, 0.3853 19 1 0.9015, 0.4611, 0.8853 8 1 0.3387, 0.3728, 0.6170 8 1 0.2018, 0.2370, 0.6152 8 1 0.6449, 0.4069, 0.7932 8 1 0.4999, 0.3561, 0.0384 8 1 0.6613, 0.6272, 0.1170 8 1 0.1613, 0.3728, 0.1170 8 1 0.8387, 0.6272, 0.6170 8 1 0.7982, 0.7630, 0.1152 8 1 0.2982, 0.2370, 0.1152 8 1 0.7018, 0.7630, 0.6152 8 1 0.3551, 0.5931, 0.2932 8 1 0.8551, 0.4069, 0.2932 8 1 0.1449, 0.5931, 0.7932 8 1 0.5001, 0.6439, 0.5384 8 1 0.0000, 0.3561, 0.5384 8 1 0.0000, 0.6439, 0.0384 #S 6 C9H10N2 #UCELL 6.325 7.917 17.026 90 90.95 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=C9H10N2 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; C9H10N2 organic crystal structure #UCOMMENT ; Data are due to Dr. Markus Braun, LMU Munchen #UCOMMENT ; and Dr.Peter Gilch, LMU Munchen #UCOMMENT ; Structure data was taken from Heine et al, Acta Cryst. B 50, 363-373, 1994 #UCOMMENT ; The space group is #14 P121/c1 (P21/c), monoclinic, Z=4. #UCOMMENT ; ATTENTION: H-atoms positions are not known from sthe tructure data #UCOMMENT ; and therefore are SKIPPED here! #N 5 #L AtomicNumber Fraction X Y Z 6 1 0.1289, 0.0793, 0.7837 6 1 0.1289, 0.4207, 0.2837 6 1 0.1672, 0.2191, 0.5740 6 1 0.1970, 0.1584, 0.7148 6 1 0.1970, 0.3416, 0.2148 6 1 0.2467, 0.0857, 0.8519 6 1 0.2467, 0.4143, 0.3519 6 1 0.3890, 0.2451, 0.7191 6 1 0.4366, 0.1728, 0.8556 6 1 0.5052, 0.2515, 0.7876 6 1 0.5622, 0.1795, 0.9259 6 1 0.7533, 0.5857, 0.6481 6 1 0.7533, 0.9143, 0.1481 6 1 0.8030, 0.6584, 0.7852 6 1 0.8030, 0.8416, 0.2852 6 1 0.8711, 0.5793, 0.7163 6 1 0.8711, 0.9207, 0.2163 6 1 0.8957, 0.0484, 0.6388 ;-0.10430, 0.04840, 0.63880 6 1 0.1043, 0.5484, 0.8612 ; 0.1043, 0.5484, 0.8612 6 1 0.1043, 0.9516, 0.3612 ; 0.1043, 0.9516, 0.3612 6 1 0.1672, 0.2809, 0.0740 6 1 0.3890, 0.2549, 0.2191 6 1 0.4366, 0.3272, 0.3556 6 1 0.4378, 0.6795, 0.5741 6 1 0.4378, 0.8205, 0.0741 6 1 0.4948, 0.7485, 0.2124 6 1 0.4948, 0.7515, 0.7124 6 1 0.5052, 0.2485, 0.2876 6 1 0.5622, 0.3205, 0.4259 6 1 0.5634, 0.6728, 0.6444 6 1 0.5634, 0.8272, 0.1444 6 1 0.6110, 0.7451, 0.7809 6 1 0.6110, 0.7549, 0.2809 6 1 0.8328, 0.7191, 0.9260 6 1 0.8328, 0.7809, 0.4260 6 1 0.8957, 0.4516, 0.1388 ;-0.1043, 0.4516, 0.1388 7 1 0.0812, 0.1528, 0.6455 7 1 0.0812, 0.3472, 0.1455 7 1 0.3314, 0.6878, 0.5192 7 1 0.3314, 0.8122, 0.0192 7 1 0.6686, 0.1878, 0.9808 7 1 0.6686, 0.3122, 0.4808 7 1 0.9188, 0.6528, 0.8545 7 1 0.9188, 0.8472, 0.3545 #S 20 CaCO3_R3c #UCELL 6.37 6.37 6.37 46.12 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CaCO3_R3c #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; _ #UCOMMENT ; CaCO3 - symmetry: R3c (No 167), (Z=2) #UCOMMENT ;---------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 20 1 0.0, 0.0, 0.0 20 1 0.5, 0.5, 0.5 6 1 0.25, 0.25, 0.25 6 1 0.75, 0.75, 0.75 8 1 0.493, 0.007, 0.250 8 1 0.007, 0.250, 0.493 8 1 0.250, 0.493, 0.007 8 1 0.993, 0.750, 0.507 8 1 0.507, 0.993, 0.750 8 1 0.750, 0.507, 0.993 #S 20 CaMnO3 #UCELL 3.729 3.729 3.729 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CaMnO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; CaMnO3 film -- cubic perovskite Pm-3m (No 221), (z=1), rho=4.5799 #UCOMMENT ; - data by John Freeland, Argonne Lab #UCOMMENT ;------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 20 1 0., 0., 0. 25 1 0.5, 0.5, 0.5 8 1 0.5, 0.5, 0.0 8 1 0.5, 0.0, 0.5 8 1 0.0, 0.5, 0.5 #S 20 CaRuO3 #UCELL 3.848 3.848 3.848 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CaRuO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; CaRuO3, cubic perovskite; Pm-3m (No 221), (z=1), rho=5.5125 #UCOMMENT ; - data by John Freeland, Argonne Lab #UCOMMENT ;------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 20 1 0., 0., 0. 44 1 0.5, 0.5, 0.5 8 1 0.5, 0.5, 0.0 8 1 0.5, 0.0, 0.5 8 1 0.0, 0.5, 0.5 #S 48 CdS #UCELL 5.832 5.832 5.832 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CdS #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; CdS crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 48 1 0.00, 0.00, 0.00 48 1 0.00, 0.50, 0.50 48 1 0.50, 0.00, 0.50 48 1 0.50, 0.50, 0.00 16 1 0.25, 0.25, 0.25 16 1 0.25, 0.75, 0.75 16 1 0.75, 0.25, 0.75 16 1 0.75, 0.75, 0.25 #S 48 CdSe #UCELL 6.05 6.05 6.05 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CdSe #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; CdSe crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ------------ #N 5 #L AtomicNumber Fraction X Y Z 48 1 0.00, 0.00, 0.00 48 1 0.00, 0.50, 0.50 48 1 0.50, 0.00, 0.50 48 1 0.50, 0.50, 0.00 34 1 0.25, 0.25, 0.25 34 1 0.25, 0.75, 0.75 34 1 0.75, 0.25, 0.75 34 1 0.75, 0.75, 0.25 #S 48 CdTe #UCELL 6.48222 6.48222 6.48222 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CdTe #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; CdTe crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ------------ #N 5 #L AtomicNumber Fraction X Y Z 48 1 0.00, 0.00, 0.00 48 1 0.00, 0.50, 0.50 48 1 0.50, 0.00, 0.50 48 1 0.50, 0.50, 0.00 52 1 0.25, 0.25, 0.25 52 1 0.25, 0.75, 0.75 52 1 0.75, 0.25, 0.75 52 1 0.75, 0.75, 0.25 #S 27 Co2FeSi #UCELL 5.658 5.658 5.658 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Co2FeSi #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ;Co2FeSi - Cobalt Iron Silicide, structure type T_d, (space group #216, F-43m) #UCOMMENT ; Attention: there is a controversy since some sources claim Co2FeSi be L2_1 (space group 225, Fm-3m), #UCOMMENT ; but applying this group makes Fe and Si positions equivalent, i.e. gives 8 atoms of each on the #UCOMMENT ; same sites. It is only possible with fully random occupation of 0.5 for both Fe and Si #UCOMMENT ; Submitted by Bernd Jenichen 9/2011 #UCOMMENT ; For more details see B.Jenichen, J.Phys. D: Appl. Phys. 43 (2010) 285404. #UCOMMENT ;------------------------- #N 5 #L AtomicNumber Fraction X Y Z 27 1 0.00, 0.00, 0.00 27 1 0.00, 0.00, 0.50 27 1 0.00, 0.50, 0.00 27 1 0.00, 0.50, 0.50 27 1 0.50, 0.00, 0.00 27 1 0.50, 0.00, 0.50 27 1 0.50, 0.50, 0.00 27 1 0.50, 0.50, 0.50 26 1 0.25, 0.25, 0.75 26 1 0.25, 0.75, 0.25 26 1 0.75, 0.25, 0.25 26 1 0.75, 0.75, 0.75 14 1 0.25, 0.25, 0.25 14 1 0.25, 0.75, 0.75 14 1 0.75, 0.25, 0.75 14 1 0.75, 0.75, 0.25 #S 27 Co2TiSi #UCELL 5.743 5.743 5.743 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Co2TiSi #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Co2TiSi - Cobalt Titan Silicide, structure type L2_1, #216, #UCOMMENT ; J. Magn. Mater.(1983) 38, 1-22 #UCOMMENT ; Submitted by Bernd Jenichen 9/2013 #UCOMMENT ;------------------------- #N 5 #L AtomicNumber Fraction X Y Z 27 1 0.00, 0.00, 0.00 27 1 0.00, 0.00, 0.50 27 1 0.00, 0.50, 0.00 27 1 0.00, 0.50, 0.50 27 1 0.50, 0.00, 0.00 27 1 0.50, 0.00, 0.50 27 1 0.50, 0.50, 0.00 27 1 0.50, 0.50, 0.50 22 1 0.25, 0.25, 0.75 22 1 0.25, 0.75, 0.25 22 1 0.75, 0.25, 0.25 22 1 0.75, 0.75, 0.75 14 1 0.25, 0.25, 0.25 14 1 0.25, 0.75, 0.75 14 1 0.75, 0.25, 0.75 14 1 0.75, 0.75, 0.25 #S 27 CoAs #UCELL 5.869 5.292 3.458 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CoAs #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; CoAs - symmetry: Pbnm, space group #62 MnP-type (B31) #UCOMMENT ; source: #UCOMMENT ; R. W. G. Wyckoff, Crstal structures vol.1 (John Wiley & Sons, New #UCOMMENT ; York, 1963) p127. #UCOMMENT ; The structure is due to Masahiko Hashimoto, Paul-Drude-Institut #UCOMMENT ; ATTENTION: the DB file group.x0h contains data for the Pnma setting #UCOMMENT ; of space group #62. If one wants to use the Pnma setting, #UCOMMENT ; then the coordinates and lattice constants must be #UCOMMENT ; transformed as: Pnma (a, b, c) = Pbnm (c, a, b) #UCOMMENT ; ------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 27 1 0.25, 0, 0.25 27 1 0.75, 0, 0.75 27 1 0.25, 0.5, 0.25 27 1 0.75, 0.5, 0.75 33 1 0.6, 0.25, 0.25 33 1 0.4, 0.75, 0.75 33 1 0.9, 0.75, 0.25 33 1 0.1, 0.25, 0.75 #S 29 Copper #UCELL 3.615 3.615 3.615 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Copper #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Copper crystal -- structure type: fcc #UCOMMENT ; --------------- #N 5 #L AtomicNumber Fraction X Y Z 29 1 0., 0., 0. 29 1 0.5, 0.5, 0. 29 1 0.5, 0., 0.5 29 1 0., 0.5, 0.5 #S 24 Cr2AlC #UCELL 2.842 2.842 12.825 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Cr2AlC #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=194 P63/mmc, Density=5.17g/cm3, Z=2 #UCOMMENT ; Syngony=Hexagonal/Trigonal (2) #UCOMMENT ; Submitted by Cosmin Constantin Popescu #UCOMMENT ; References: G.Jia, L.Yang / Physica B 405 (2010) 4561-4564 #UCOMMENT ; M.Ramzan, S.Lebegue / Phys. Status Solidi RRL 5, No. 3 (2011) #UCOMMENT ; Resulted material density=5.293g/cm3 deviates from declared=5.170g/cm3 by 2% #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 24 1 0.3333, 0.6667, 0.0847 24 1 0.6666, 0.3333, 0.5847 24 1 0.6666, 0.3333, 0.9153 24 1 0.3333, 0.6667, 0.4153 13 1 0.6667, 0.3333, 0.2500 13 1 0.3334, 0.6667, 0.7500 6 1 0.0000, 0.0000, 0.0000 6 1 0.0000, 0.0000, 0.5000 #S 55 CsCl #UCELL 4.1232 4.1232 4.1232 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CsCl #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; CsCl crystal -- symmetry: P m -3 m , space group #221 #UCOMMENT ; Structure type: B2 #UCOMMENT ; Data from http://cst-www.nrl.navy.mil/lattice/struk/b2.html #UCOMMENT ; http://www.webelements.com/webelements/compounds/text/Cs/Cl1Cs1-7647178.html #UCOMMENT ; rho = 3.988 #UCOMMENT ; #UCOMMENT ; Submitted by Pranaba Kishor Muduli #UCOMMENT ; Paul-Drude-Institute for Solid State Electronics #UCOMMENT ; Hausvogteiplatz 5-7, 10117 Berlin, Germany #UCOMMENT ; Tel: 0049-30-20377-364,362 (Office, Lab) #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 55 1 0., 0., 0. 17 1 0.5, 0.5, 0.5 #S 55 CsDSO4 #UCELL 7.789 8.146 7.726 90 110.87 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CsDSO4 #UCOMMENT ; #UCOMMENT ; Attn: although the coordinates used above approximately agree between multiple #UCOMMENT ; sources, running them through the Nr.154 group generator from the IUCr Tables #UCOMMENT ; produces 6 Si sites instead of 3. The second set of three Si is shifted with #UCOMMENT ; respect to the first one by 1/3 along z-axis. #UCOMMENT ; This is because the choice of unit cell axes differs between IUCr Tables and [1-3]. #UCOMMENT ; According to John Sutter (communication of 1/2018) Nuttall & Weil [1] and the IUCr #UCOMMENT ; tables yield atomic positions related to each other as follows, using "N" for #UCOMMENT ; Nuttall & Weil and "I" for IUCr: #UCOMMENT ; a. Axis rotation about c: a1N=a3I, a2N=a1I, a3N=a2I #UCOMMENT ; b. Change of variables: xN=-yI, yN=xI-yI (reverse: xI=-xN+yN, yI=-xN). #UCOMMENT ; So, if N&W and others give the initial positions of Si as (0.465, 0.000. 0.000), #UCOMMENT ; then in the IUCr settings they should be: (-0.465, -0.465, 0.000). Applying to #UCOMMENT ; them No.154 correctly yelds 3 Silicon positions. #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; CsDSO(4) - symmetry: P2/1C (No 14), (Z=4) #UCOMMENT ; ------------------------------------------ #N 5 #L AtomicNumber Fraction X Y Z 55 1 0.78433, 0.12914, 0.79359 55 1 0.21567, 0.62914, 0.70641 55 1 0.21567, 0.87086, 0.20641 55 1 0.78433, 0.37086, 0.29359 16 1 0.2478, 0.1273, 0.7205 16 1 0.7522, 0.6273, 0.7795 16 1 0.7522, 0.8727, 0.2795 16 1 0.2478, 0.3727, 0.2205 8 1 0.3340, 0.0711, 0.5923 8 1 0.6660, 0.5711, 0.7077 8 1 0.6660, 0.9289, 0.4077 8 1 0.3340, 0.4289, 0.0923 8 1 0.4102, 0.2207, 0.8685 8 1 0.5898, 0.7207, 0.6315 8 1 0.5898, 0.7793, 0.1315 8 1 0.4102, 0.2793, 0.3685 8 1 0.8072, 0.0047, 0.1869 8 1 0.1928, 0.5047, 0.6870 8 1 0.1928, 0.9953, 0.8131 8 1 0.8072, 0.4953, 0.6869 8 1 0.1039, 0.2454, 0.6409 8 1 0.8961, 0.7454, 0.8591 8 1 0.8961, 0.7546, 0.3591 8 1 0.1039, 0.2546, 0.1409 #S 55 CsF #UCELL 6.008 6.008 6.008 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CsF #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; CsF crystal -- structure type: RockSalt #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 55 1 0., 0., 0. 55 1 0.5, 0.5, 0. 55 1 0.5, 0., 0.5 55 1 0., 0.5, 0.5 9 1 0.5 , 0., 0. 9 1 0., 0.5, 0. 9 1 0., 0., 0.5 9 1 0.5, 0.5, 0.5 #S 55 CsH2PO4 #UCELL 7.912 6.383 4.88 90 107.73 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=CsH2PO4 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; CsH(2)PO(4) - symmetry: P2/1m (No 11), (Z=2) #UCOMMENT ; -------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 55 1 0.26569, 0.25000, 0.03541 55 1 -.26569, 0.75000, -.03541 15 1 0.2370, 0.7500, 0.5293 15 1 -.2370, 0.2500, -.5293 8 1 0.3898, 0.7500, 0.3874 8 1 -.3898, 0.2500, -.3874 8 1 0.3222, 0.7500, 0.8447 8 1 -.3222, 0.2500, -.8447 8 1 0.1266, 0.5540, 0.4178 8 1 -.1266, 0.0540, -.4178 8 1 -.1266, 0.4460, -.4178 8 1 0.1266, 0.9460, 0.4178 1 1 0.3480, 0.7500, 0.1950 1 1 -.3480, 0.2500, -.1950 1 1 0.0000, 0.5000, 0.5000 1 1 0.0000, 0.0000, 0.5000 #S 34 Cu2ZnSnSe4 #UCELL 5.681 5.681 11.34 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Cu2ZnSnSe4 #UCOMMENT ; Resulted material density=6.631g/cm3 deviates from declared=6.640g/cm3 by 0% #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=121 I-42m, Density=5.69g/cm3, Z=2 #UCOMMENT ; Syngony=Tetragonal (3) #UCOMMENT ; Submitted by Hitoshi Tampo #UCOMMENT ; National Institute of Advanced Science and Technology, Japan #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 34 1 0.2449, 0.2449, 0.1298 34 1 0.2449, 0.7551, 0.8702 34 1 0.7551, 0.7551, 0.1298 34 1 0.7551, 0.2449, 0.8702 34 1 0.7449, 0.7449, 0.6298 34 1 0.7449, 0.2551, 0.3702 34 1 0.2551, 0.2551, 0.6298 34 1 0.2551, 0.7449, 0.3702 29 1 0.0000, 0.5000, 0.2500 29 1 0.5000, 0.0000, 0.7500 29 1 0.0000, 0.5000, 0.7500 29 1 0.5000, 0.0000, 0.2500 50 1 0.0000, 0.0000, 0.5000 50 1 0.5000, 0.5000, 0.0000 30 1 0.0000, 0.0000, 0.0000 30 1 0.5000, 0.5000, 0.5000 #S 79 Cu3Au #UCELL 3.7493 3.7493 3.7493 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Cu3Au #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Auricupride (Cu3Au) crystal -- structure type: Pm3m #221 #UCOMMENT ; Source: #UCOMMENT ; http://www.aue.auc.dk/~stoltze/cryst/221/Cu3Au/main.htm #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/l1_2.html #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 79 1 0., 0., 0. 29 1 0.5, 0.5, 0.0 29 1 0.5, 0.0, 0.5 29 1 0.0, 0.5, 0.5 #S 6 Diamond #UCELL 3.5668 3.5668 3.5668 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Diamond #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Diamond crystal -- structure type: Diamond, Group: Fd-3m:1 (No. 227:1), Z=8 #UCOMMENT ; Poisson's ratio from different sources: #UCOMMENT ; 0.2 - http://www.chm.bris.ac.uk/motm/diamond/diamprop.htm #UCOMMENT ; 0.17+-0.03 - Sungwoo Cho et al 2005 J. Micromech. Microeng. 15 728 #UCOMMENT ; 0.115 in the [011]/[100] geometry and 0.00786 in the [011]/[110] #UCOMMENT ; - Materials Research Bulletin 27(12), 1992, p.1407-1414 #UCOMMENT ; Lattice contant changed 2017/12 from 3.559 to 3.5668 per suggestion by #UCOMMENT ; Hendrik Bernhardt #UCOMMENT ; a=3.5668 http://www.semiconductors.co.uk/propiviv5431.htm #UCOMMENT ; a=3.567 https://en.wikipedia.org/wiki/Lattice_constant #UCOMMENT ; a=3.56683 http://7id.xray.aps.anl.gov/calculators/crystal_lattice_parameters.html #UCOMMENT ; --------------- #N 5 #L AtomicNumber Fraction X Y Z 6 1 0.00, 0.00, 0.00, 6 1 0.00, 0.50, 0.50, 6 1 0.25, 0.25, 0.25, 6 1 0.25, 0.75, 0.75, 6 1 0.50, 0.00, 0.50, 6 1 0.50, 0.50, 0.00, 6 1 0.75, 0.25, 0.75, 6 1 0.75, 0.75, 0.25, #S 66 DyScO3 #UCELL 5.4494 5.7263 7.9132 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=DyScO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Dysprosium Scandium Oxide (DyScO3) crystal -- structure type: Pbnm, space group #62:cab, #UCOMMENT ; Z=4 rho=6.9 #UCOMMENT ; Source: #UCOMMENT ; http://journals.aps.org/prb/abstract/10.1103/PhysRevB.85.165413 #UCOMMENT ; http://www.sciencedirect.com/science/article/pii/S0022459604000969# #UCOMMENT ; http://it.iucr.org/Ab/ch7o1v0001/sgtable7o1o062.pdf #UCOMMENT ; Submitted by Jasper Robbert Anton Smit, Stanford University #UCOMMENT ; --------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 66 1 .0172, .9393, .2500 66 1 .9828, .0607, .7500 66 1 .5172, .5607, .7500 66 1 .4828, .4393, .2500 21 1 .0000, .5000, .0000 21 1 .0000, .5000, .5000 21 1 .5000, .0000, .0000 21 1 .5000, .0000, .5000 8 1 .8804, .5550, .2500 8 1 .6926, .3040, .9392 8 1 .1196, .4450, .7500 8 1 .3804, .9450, .7500 8 1 .6196, .0550, .2500 8 1 .3074, .6960, .4392 8 1 .1926, .1960, .0608 8 1 .8074, .8040, .5608 8 1 .3074, .6960, .0608 8 1 .6926, .3040, .5608 8 1 .8074, .8040, .9392 8 1 .1926, .1960, .4392 #S 26 Fe2As #UCELL 3.267 3.267 5.973 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Fe2As #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Fe2As - symmetry: P 4/n m m, space group #129 #UCOMMENT ; Tetragonal crystal structure #UCOMMENT ; Data from Applied Surface Science 172 (2001) 265-275 #UCOMMENT ; Submitted by Pranaba Kishor Muduli, Paul-Drude-Institut #UCOMMENT ;----------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 26 1 0.0, 0.0, 0.0 26 1 0.0, 0.5, 0.33 26 1 0.5, 0.0, 0.67 26 1 0.5, 0.5, 0.0 33 1 0.0, 0.5, 0.265 33 1 0.5, 0.0, 0.735 #S 26 Fe2Mo3O8 #UCELL 5.7732 5.7732 10.0542 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Fe2Mo3O8 #UCOMMENT ; Resulted material density=5.940g/cm3 deviates from declared=5.950g/cm3 by 0% #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=186 P63mc, Density=6.037g/cm3, Z=2 #UCOMMENT ; Syngony=Hexagonal/Trigonal (2) #UCOMMENT ; Submitted by Mark Dean #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 26 1 0.3333, 0.6667, 0.9519 26 1 0.6667, 0.3333, 0.4519 26 1 0.3333, 0.6667, 0.5130 26 1 0.6667, 0.3333, 0.0130 42 1 0.1461, 0.8539, 0.2500 42 1 0.1461, 0.2921, 0.2500 42 1 0.7079, 0.8539, 0.2500 42 1 0.8539, 0.1461, 0.7500 42 1 0.8539, 0.7079, 0.7500 42 1 0.2921, 0.1461, 0.7500 8 1 0.0000, 0.0000, 0.3906 8 1 0.0000, 0.0000, 0.8906 8 1 0.3333, 0.6667, 0.1470 8 1 0.6667, 0.3333, 0.6470 8 1 0.4883, 0.5117, 0.3629 8 1 0.4883, 0.9766, 0.3629 8 1 0.0234, 0.5117, 0.3629 8 1 0.5117, 0.4883, 0.8629 8 1 0.5117, 0.0234, 0.8629 8 1 0.9766, 0.4883, 0.8629 8 1 0.1671, 0.8329, 0.6344 8 1 0.1671, 0.3342, 0.6344 8 1 0.6658, 0.8329, 0.6344 8 1 0.8329, 0.1671, 0.1344 8 1 0.8329, 0.6658, 0.1344 8 1 0.3342, 0.1671, 0.1344 #S 14 Fe3Si #UCELL 5.653 5.653 5.653 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Fe3Si #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Fe3Si - symmetry: F m -3 m , space group #225, Z=4 #UCOMMENT ; ------------------------------------------------------- #UCOMMENT ; DO_3 crystal structure #UCOMMENT ; Data from Landolt-Boernstein New Series III/19c #UCOMMENT ; Springer, Berlin, 1988, p. 75-104 #UCOMMENT ; Submitted by Pranaba Kishor Muduli, Paul-Drude-Institut #UCOMMENT ; rho = 7.08 #UCOMMENT ; The structure is equivalent to AlFe3 that has 3 types of nodes: #UCOMMENT ; Al, 0, 0, 0 #UCOMMENT ; Fe1, 1/2, 1/2, 1/2 #UCOMMENT ; Fe2, 1/4, 1/4, 1/4 #UCOMMENT ; -- see http://cimesg1.epfl.ch/CIOLS/crystal1.pl #UCOMMENT ; The rest of the coordinates are produced by the space group symmetry. #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 14 1 0.0, 0.0, 0.0 14 1 0.0, 0.5, 0.5 14 1 0.5, 0.0, 0.5 14 1 0.5, 0.5, 0.0 26 1 0.5, 0.5, 0.5 26 1 0.0, 0.0, 0.5 26 1 0.0, 0.5, 0.0 26 1 0.5, 0.0, 0.0 26 1 0.25, 0.25, 0.25 26 1 0.25, 0.25, 0.75 26 1 0.25, 0.75, 0.25 26 1 0.25, 0.75, 0.75 26 1 0.75, 0.25, 0.25 26 1 0.75, 0.25, 0.75 26 1 0.75, 0.75, 0.25 26 1 0.75, 0.75, 0.75 #S 26 FeBO3 #UCELL 4.6212 4.6212 14.473 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=FeBO3 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; FeBO3 #UCOMMENT ; Symmetry group=167:H R-3c:H, Density=4.2677g/cm3, Z=6 #UCOMMENT ; Syngony=Hexagonal/Trigonal (2) #UCOMMENT ; Submitted by Anton Kulikov #UCOMMENT ; IP=83.149.241.254 (host=..ikran.ru) #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 26 1 0.0000, 0.0000, 0.0000 26 1 0.0000, 0.0000, 0.5000 26 1 0.6667, 0.3333, 0.3333 26 1 0.6667, 0.3333, 0.8333 26 1 0.3333, 0.6667, 0.6667 26 1 0.3333, 0.6667, 0.1667 5 1 0.0000, 0.0000, 0.2500 5 1 0.0000, 0.0000, 0.7500 5 1 0.6667, 0.3333, 0.5833 5 1 0.6667, 0.3333, 0.0833 5 1 0.3333, 0.6667, 0.9167 5 1 0.3333, 0.6667, 0.4167 8 1 0.2984, 0.0000, 0.2500 8 1 0.0000, 0.2984, 0.2500 8 1 0.7016, 0.7016, 0.2500 8 1 0.7016, 0.0000, 0.7500 8 1 0.0000, 0.7016, 0.7500 8 1 0.2984, 0.2984, 0.7500 8 1 0.9651, 0.3333, 0.5833 8 1 0.6667, 0.6317, 0.5833 8 1 0.3683, 0.0349, 0.5833 8 1 0.3683, 0.3333, 0.0833 8 1 0.6667, 0.0349, 0.0833 8 1 0.9651, 0.6317, 0.0833 8 1 0.6317, 0.6667, 0.9167 8 1 0.3333, 0.9651, 0.9167 8 1 0.0349, 0.3683, 0.9167 8 1 0.0349, 0.6667, 0.4167 8 1 0.3333, 0.3683, 0.4167 8 1 0.6317, 0.9651, 0.4167 #S 26 FeRh #UCELL 2.99 2.99 2.99 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=FeRh #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Submitted by Dr. M. Abes, Dunham University #UCOMMENT ; FeRh (B2) Structure (CsCl) -- structure type: Pm-3m, space group #221, #UCOMMENT ; Source: #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/b2.html #UCOMMENT ; G. Shirane, C.W. Chen, P.A. Flinn, and R. Nathans, Phys. Rev. 131, 183 (1963) #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 26 1 0., 0., 0. 45 1 0.5, 0.5, 0.5 #S 26 FeSi #UCELL 2.77 2.77 2.77 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=FeSi #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; FeSi crystal -- symmetry: P m -3 m , space group #221 #UCOMMENT ; Structure type: B2 (same structure as CsCl) #UCOMMENT ; Lattice parameter from: #UCOMMENT ; http://ceaspub.eas.asu.edu/cms/papers/prb_55_R16065_1997.pdf #UCOMMENT ; J. J. Hinarejos, G. R. Castro, P. Segovia, J. Alvarez, E. G. Michel, #UCOMMENT ; R. Miranda, A. Rodriguez-Marco, D. Sanchez-Portal, E. Artacho, #UCOMMENT ; F. Yndurain, S. H. Yang, P. Ordejon, J. B. Adams #UCOMMENT ; "Surface electronic structure of metastable FeSi(CsCl)(111) epitaxially #UCOMMENT ; grown on Si(111)" #UCOMMENT ; PRB VOLUME 55, NUMBER 24 PAGES R16065-R16068, 1997-II. #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 26 1 0., 0., 0. 14 1 0.5, 0.5, 0.5 #S 12 Forsterite #UCELL 4.756 10.195 5.981 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Forsterite #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Forsterite [Mg(2)SiO(4)] - symmetry: Pbnm (No 62,modified), (Z=4) #UCOMMENT ; -------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 12 1 .0000, .0000, .0000 12 1 .9900, .2810, .2500 12 1 .5000, .5000, .5000 12 1 .0000, .0000, .5000 12 1 .5000, .5000, .0000 12 1 .5100, .7810, .2500 12 1 .0100, .7190, .7500 12 1 .4900, .2190, .7500 14 1 .4150, .0950, .2500 14 1 .0850, .5950, .2500 14 1 .5850, .9050, .7500 14 1 .9150, .4050, .7500 8 1 .7710, .0830, .2500 8 1 .2210, .4300, .2500 8 1 .2620, .1520, .0270 8 1 .7290, .5830, .2500 8 1 .2290, .9170, .7500 8 1 .2710, .4170, .7500 8 1 .2790, .9300, .2500 8 1 .7790, .5700, .7500 8 1 .7210, .0700, .7500 8 1 .2380, .6520, .4730 8 1 .7380, .8480, .5270 8 1 .7620, .3480, .9730 8 1 .7380, .8480, .9730 8 1 .7620, .3480, .5270 8 1 .2620, .1520, .4730 8 1 .2380, .6520, .0270 #S 31 Ga2O3-beta #UCELL 12.214 3.0371 5.7981 90 103.8 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Ga2O3-beta #UCOMMENT ; Resulted material density=5.690g/cm3 deviates from declared=5.690g/cm3 by 0% #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=012:b1 C2/m:b1, Density=5.88g/cm3, Z=4 #UCOMMENT ; Syngony=Monoclinic (6) #UCOMMENT ; Submitted by Nadeem Mahadik #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 31 1 0.0900, 0.0000, 0.7950 31 1 0.1590, 0.5000, 0.3140 31 1 0.9100, 0.0000, 0.2050 31 1 0.5900, 0.5000, 0.7950 31 1 0.4100, 0.5000, 0.2050 31 1 0.8410, 0.5000, 0.6860 31 1 0.6590, 0.0000, 0.3140 31 1 0.3410, 0.0000, 0.6860 8 1 0.1640, 0.0000, 0.1100 8 1 0.1730, 0.0000, 0.5630 8 1 0.9960, 0.5000, 0.2570 8 1 0.8360, 0.0000, 0.8900 8 1 0.6640, 0.5000, 0.1100 8 1 0.3360, 0.5000, 0.8900 8 1 0.8270, 0.0000, 0.4370 8 1 0.6730, 0.5000, 0.5630 8 1 0.3270, 0.5000, 0.4370 8 1 0.0040, 0.5000, 0.7430 8 1 0.4960, 0.0000, 0.2570 8 1 0.5040, 0.0000, 0.7430 #S 31 GaAs #UCELL 5.65321 5.65321 5.65321 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=GaAs #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; GaAs crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; Poisson ratio from different sources (https://www.memsnet.org/material/galliumarsenidegaasbulk/) #UCOMMENT ; 0.31 - Semiconductor Sensors,by S.M.Sze,UMC chair professor,John Wiley & Sons ,INC.Appendix D, p.535 #UCOMMENT ; ------------ #N 5 #L AtomicNumber Fraction X Y Z 31 1 0.00, 0.00, 0.00 31 1 0.00, 0.50, 0.50 31 1 0.50, 0.00, 0.50 31 1 0.50, 0.50, 0.00 33 1 0.25, 0.25, 0.25 33 1 0.25, 0.75, 0.75 33 1 0.75, 0.25, 0.75 33 1 0.75, 0.75, 0.25 #S 31 gamma-Ga2O3 #UCELL 8.2376 8.2376 8.2376 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=gamma-Ga2O3 #UCOMMENT ; Resulted material density=13.562g/cm3 deviates from declared=13.560g/cm3 by 0% #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; gamma-Ga2O3 #UCOMMENT ; Ga2.67O4 #UCOMMENT ; Source: #UCOMMENT ; Chem. Eur. J. (2013) 19, 2803-2813 #UCOMMENT ; Pearson Crystal Database: entry #1638490 #UCOMMENT ; ------------------------------------------------------------------------- #UCOMMENT ; Symmetry group=227:2 Fd-3m:2, Density=5.95g/cm3, Z=8 #UCOMMENT ; Syngony=Cubic (1) #UCOMMENT ; Submitted by Tobias Hadamek <> #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 31 1 0.1250, 0.1250, 0.1250 31 1 0.8750, 0.3750, 0.3750 31 1 0.3750, 0.8750, 0.3750 31 1 0.3750, 0.3750, 0.8750 31 1 0.8750, 0.8750, 0.8750 31 1 0.1250, 0.6250, 0.6250 31 1 0.6250, 0.1250, 0.6250 31 1 0.6250, 0.6250, 0.1250 31 1 0.5000, 0.5000, 0.5000 31 1 0.5000, 0.7500, 0.7500 31 1 0.7500, 0.7500, 0.5000 31 1 0.7500, 0.5000, 0.7500 31 1 0.5000, 0.2500, 0.2500 31 1 0.2500, 0.2500, 0.5000 31 1 0.2500, 0.5000, 0.2500 31 1 0.5000, 0.0000, 0.0000 31 1 0.7500, 0.2500, 0.0000 31 1 0.7500, 0.0000, 0.2500 31 1 0.2500, 0.7500, 0.0000 31 1 0.2500, 0.0000, 0.7500 31 1 0.0000, 0.5000, 0.0000 31 1 0.0000, 0.7500, 0.2500 31 1 0.0000, 0.2500, 0.7500 31 1 0.0000, 0.0000, 0.5000 31 1 0.3680, 0.1250, 0.1250 31 1 0.8750, 0.6180, 0.3750 31 1 0.8820, 0.1250, 0.1250 31 1 0.3750, 0.6320, 0.3750 31 1 0.6180, 0.8750, 0.3750 31 1 0.6180, 0.3750, 0.8750 31 1 0.3750, 0.3750, 0.6320 31 1 0.8750, 0.3750, 0.6180 31 1 0.1250, 0.3680, 0.1250 31 1 0.1250, 0.1250, 0.3680 31 1 0.1250, 0.8820, 0.1250 31 1 0.1250, 0.1250, 0.8820 31 1 0.3750, 0.6180, 0.8750 31 1 0.8750, 0.6320, 0.8750 31 1 0.6320, 0.3750, 0.3750 31 1 0.6320, 0.8750, 0.8750 31 1 0.3750, 0.8750, 0.6180 31 1 0.8750, 0.8750, 0.6320 31 1 0.1250, 0.3820, 0.6250 31 1 0.1180, 0.8750, 0.8750 31 1 0.6250, 0.3680, 0.6250 31 1 0.3820, 0.1250, 0.6250 31 1 0.3820, 0.6250, 0.1250 31 1 0.6250, 0.6250, 0.3680 31 1 0.1250, 0.6250, 0.3820 31 1 0.8750, 0.1180, 0.8750 31 1 0.8750, 0.8750, 0.1180 31 1 0.6250, 0.3820, 0.1250 31 1 0.3680, 0.6250, 0.6250 31 1 0.6250, 0.1250, 0.3820 31 1 0.8820, 0.6250, 0.6250 31 1 0.3750, 0.1320, 0.8750 31 1 0.3750, 0.8750, 0.1320 31 1 0.1250, 0.8680, 0.6250 31 1 0.1250, 0.6250, 0.8680 31 1 0.3750, 0.1180, 0.3750 31 1 0.8750, 0.1320, 0.3750 31 1 0.3750, 0.3750, 0.1180 31 1 0.8750, 0.3750, 0.1320 31 1 0.1180, 0.3750, 0.3750 31 1 0.6250, 0.8680, 0.1250 31 1 0.6250, 0.1250, 0.8680 31 1 0.6250, 0.8820, 0.6250 31 1 0.6250, 0.6250, 0.8820 31 1 0.8680, 0.1250, 0.6250 31 1 0.1320, 0.3750, 0.8750 31 1 0.1320, 0.8750, 0.3750 31 1 0.8680, 0.6250, 0.1250 31 1 0.0000, 0.0000, 0.0000 31 1 0.0000, 0.2500, 0.2500 31 1 0.2500, 0.2500, 0.0000 31 1 0.2500, 0.0000, 0.2500 31 1 0.0000, 0.7500, 0.7500 31 1 0.7500, 0.7500, 0.0000 31 1 0.7500, 0.0000, 0.7500 31 1 0.0000, 0.5000, 0.5000 31 1 0.2500, 0.7500, 0.5000 31 1 0.2500, 0.5000, 0.7500 31 1 0.7500, 0.2500, 0.5000 31 1 0.7500, 0.5000, 0.2500 31 1 0.5000, 0.0000, 0.5000 31 1 0.5000, 0.2500, 0.7500 31 1 0.5000, 0.7500, 0.2500 31 1 0.5000, 0.5000, 0.0000 8 1 0.2552, 0.2552, 0.2552 8 1 0.7448, 0.5052, 0.5052 8 1 0.9948, 0.9948, 0.2552 8 1 0.5052, 0.7448, 0.5052 8 1 0.2552, 0.9948, 0.9948 8 1 0.5052, 0.5052, 0.7448 8 1 0.9948, 0.2552, 0.9948 8 1 0.7448, 0.7448, 0.7448 8 1 0.2552, 0.4948, 0.4948 8 1 0.0052, 0.0052, 0.7448 8 1 0.4948, 0.2552, 0.4948 8 1 0.7448, 0.0052, 0.0052 8 1 0.4948, 0.4948, 0.2552 8 1 0.0052, 0.7448, 0.0052 8 1 0.2552, 0.7552, 0.7552 8 1 0.9948, 0.4948, 0.7552 8 1 0.5052, 0.2448, 0.0052 8 1 0.5052, 0.0052, 0.2448 8 1 0.9948, 0.7552, 0.4948 8 1 0.7448, 0.2448, 0.2448 8 1 0.0052, 0.5052, 0.2448 8 1 0.4948, 0.7552, 0.9948 8 1 0.4948, 0.9948, 0.7552 8 1 0.0052, 0.2448, 0.5052 8 1 0.7552, 0.2552, 0.7552 8 1 0.2448, 0.5052, 0.0052 8 1 0.7552, 0.9948, 0.4948 8 1 0.2448, 0.7448, 0.2448 8 1 0.7552, 0.4948, 0.9948 8 1 0.2448, 0.0052, 0.5052 8 1 0.7552, 0.7552, 0.2552 8 1 0.2448, 0.2448, 0.7448 #S 31 GaN_cubic #UCELL 4.52 4.52 4.52 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=GaN_cubic #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; GaN - Cubic: F-43m (216) #UCOMMENT ; This is a cubic (Zinc-Blende)-type modification of GaN that is #UCOMMENT ; considered to be unstable -- see: #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/b3.html #UCOMMENT ; http://www.ioffe.rssi.ru/SVA/NSM/Semicond/GaN/basic.html #UCOMMENT ; http://www.semiconductors.co.uk/nitrides.htm#GaN #UCOMMENT ; #UCOMMENT ; Only the 1st coordinate for each atom is leading and the rest 3 are #UCOMMENT ; produced by the symmetry group transformations. #UCOMMENT ;---------------------------- #N 5 #L AtomicNumber Fraction X Y Z 31 1 0.00, 0.00, 0.00 31 1 0.00, 0.50, 0.50 31 1 0.50, 0.00, 0.50 31 1 0.50, 0.50, 0.00 7 1 0.25, 0.25, 0.25 7 1 0.25, 0.75, 0.75 7 1 0.75, 0.25, 0.75 7 1 0.75, 0.75, 0.25 #S 31 GaN_cubic #UCELL 4.52 4.52 4.52 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=GaN_cubic #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; GaN - Cubic: F-43m (216) #UCOMMENT ; This is a cubic (Zinc-Blende)-type modification of GaN that is #UCOMMENT ; considered to be unstable -- see: #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/b3.html #UCOMMENT ; http://www.ioffe.rssi.ru/SVA/NSM/Semicond/GaN/basic.html #UCOMMENT ; http://www.semiconductors.co.uk/nitrides.htm#GaN #UCOMMENT ; #UCOMMENT ; Only the 1st coordinate for each atom is leading and the rest 3 are #UCOMMENT ; produced by the symmetry group transformations. #UCOMMENT ;---------------------------- #N 5 #L AtomicNumber Fraction X Y Z 31 1 0.00, 0.00, 0.00 31 1 0.00, 0.50, 0.50 31 1 0.50, 0.00, 0.50 31 1 0.50, 0.50, 0.00 7 1 0.25, 0.25, 0.25 7 1 0.25, 0.75, 0.75 7 1 0.75, 0.25, 0.75 7 1 0.75, 0.75, 0.25 #S 31 GaP #UCELL 5.4505 5.4505 5.4505 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=GaP #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; GaP crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 31 1 0.00, 0.00, 0.00 31 1 0.00, 0.50, 0.50 31 1 0.50, 0.00, 0.50 31 1 0.50, 0.50, 0.00 15 1 0.25, 0.25, 0.25 15 1 0.25, 0.75, 0.75 15 1 0.75, 0.25, 0.75 15 1 0.75, 0.75, 0.25 #S 31 GaSb #UCELL 6.09612 6.09612 6.09612 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=GaSb #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; GaSb crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 31 1 0.00, 0.00, 0.00 31 1 0.00, 0.50, 0.50 31 1 0.50, 0.00, 0.50 31 1 0.50, 0.50, 0.00 51 1 0.25, 0.25, 0.25 51 1 0.25, 0.75, 0.75 51 1 0.75, 0.25, 0.75 51 1 0.75, 0.75, 0.25 #S 64 Gd2O3 #UCELL 10.818 10.818 10.818 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Gd2O3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;=========================================================== #UCOMMENT ; Bixbyite cubic Gd2O3 #UCOMMENT ; - symmetry: Ia3- (cubic), space group #206, Z=16, #UCOMMENT ; ------------------------------------------------------- #UCOMMENT ; Data by Vladimir Kaganer, Paul-Drude-Institut #UCOMMENT ; Source: J. Appl. Cryst. 38, 306 (2005) #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 64 1 .0000, .2500, .4685 64 1 .0000, .2500, .9685 64 1 .0000, .7500, .0315 64 1 .0000, .7500, .5315 64 1 .0315, .0000, .7500 64 1 .0315, .5000, .2500 64 1 .2500, .0315, .5000 64 1 .2500, .2500, .2500 64 1 .2500, .2500, .7500 64 1 .2500, .4685, .0000 64 1 .2500, .5315, .5000 64 1 .2500, .7500, .2500 64 1 .2500, .7500, .7500 64 1 .2500, .9685, .0000 64 1 .4685, .0000, .2500 64 1 .4685, .5000, .7500 64 1 .5000, .2500, .0315 64 1 .5000, .2500, .5315 64 1 .5000, .7500, .4685 64 1 .5000, .7500, .9685 64 1 .5315, .0000, .7500 64 1 .5315, .5000, .2500 64 1 .7500, .0315, .0000 64 1 .7500, .2500, .2500 64 1 .7500, .2500, .7500 64 1 .7500, .4685, .5000 64 1 .7500, .5315, .0000 64 1 .7500, .7500, .2500 64 1 .7500, .7500, .7500 64 1 .7500, .9685, .5000 64 1 .9685, .0000, .2500 64 1 .9685, .5000, .7500 8 1 .1128, .1515, .6213 8 1 .1128, .3485, .1213 8 1 .1128, .6515, .3787 8 1 .1128, .8485, .8787 8 1 .1213, .1128, .3485 8 1 .1213, .3872, .8485 8 1 .1213, .6128, .6515 8 1 .1213, .8872, .1515 8 1 .1515, .1213, .8872 8 1 .1515, .3787, .3872 8 1 .1515, .6213, .1128 8 1 .1515, .8787, .6128 8 1 .3485, .1213, .1128 8 1 .3485, .3787, .6128 8 1 .3485, .6213, .8872 8 1 .3485, .8787, .3872 8 1 .3787, .1128, .6515 8 1 .3787, .3872, .1515 8 1 .3787, .6128, .3485 8 1 .3787, .8872, .8485 8 1 .3872, .1515, .3787 8 1 .3872, .3485, .8787 8 1 .3872, .6515, .6213 8 1 .3872, .8485, .1213 8 1 .6128, .1515, .8787 8 1 .6128, .3485, .3787 8 1 .6128, .6515, .1213 8 1 .6128, .8485, .6213 8 1 .6213, .1128, .1515 8 1 .6213, .3872, .6515 8 1 .6213, .6128, .8485 8 1 .6213, .8872, .3485 8 1 .6515, .1213, .6128 8 1 .6515, .3787, .1128 8 1 .6515, .6213, .3872 8 1 .6515, .8787, .8872 8 1 .8485, .1213, .3872 8 1 .8485, .3787, .8872 8 1 .8485, .6213, .6128 8 1 .8485, .8787, .1128 8 1 .8787, .1128, .8485 8 1 .8787, .3872, .3485 8 1 .8787, .6128, .1515 8 1 .8787, .8872, .6515 8 1 .8872, .1515, .1213 8 1 .8872, .3485, .6213 8 1 .8872, .6515, .8787 8 1 .8872, .8485, .3787 #S 64 Gd3Ga5O12 #UCELL 12.3829 12.3829 12.3829 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Gd3Ga5O12 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; ICSD-84874 Name Trigadolinium pentagallium oxide #UCOMMENT ; Gd3Ga5O12 - symmetry: Ia-3d (# 230), (Z=8) #UCOMMENT ; Submitted by David Walker, University of Warwick #UCOMMENT ;----------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 64 1 0.1250, 0.0000, 0.2500 64 1 0.6250, 0.5000, 0.7500 64 1 0.2500, 0.8750, 0.5000 64 1 0.7500, 0.3750, 0.0000 64 1 0.8750, 0.5000, 0.2500 64 1 0.3750, 0.0000, 0.7500 64 1 0.2500, 0.1250, 0.0000 64 1 0.7500, 0.6250, 0.5000 64 1 0.0000, 0.2500, 0.1250 64 1 0.5000, 0.7500, 0.6250 64 1 0.0000, 0.7500, 0.3750 64 1 0.5000, 0.2500, 0.8750 64 1 0.8750, 0.0000, 0.7500 64 1 0.3750, 0.5000, 0.2500 64 1 0.2500, 0.6250, 0.0000 64 1 0.7500, 0.1250, 0.5000 64 1 0.1250, 0.5000, 0.7500 64 1 0.6250, 0.0000, 0.2500 64 1 0.2500, 0.3750, 0.5000 64 1 0.7500, 0.8750, 0.0000 64 1 0.5000, 0.2500, 0.3750 64 1 0.0000, 0.7500, 0.8750 64 1 0.5000, 0.7500, 0.1250 64 1 0.0000, 0.2500, 0.6250 31 1 0.0000, 0.0000, 0.0000 31 1 0.5000, 0.5000, 0.5000 31 1 0.2500, 0.7500, 0.2500 31 1 0.7500, 0.2500, 0.7500 31 1 0.0000, 0.5000, 0.0000 31 1 0.5000, 0.0000, 0.5000 31 1 0.2500, 0.2500, 0.7500 31 1 0.7500, 0.7500, 0.2500 31 1 0.0000, 0.0000, 0.5000 31 1 0.5000, 0.5000, 0.0000 31 1 0.7500, 0.2500, 0.2500 31 1 0.2500, 0.7500, 0.7500 31 1 0.5000, 0.0000, 0.0000 31 1 0.0000, 0.5000, 0.5000 31 1 0.2500, 0.2500, 0.2500 31 1 0.7500, 0.7500, 0.7500 31 1 0.3750, 0.0000, 0.2500 31 1 0.8750, 0.5000, 0.7500 31 1 0.2500, 0.1250, 0.5000 31 1 0.7500, 0.6250, 0.0000 31 1 0.6250, 0.5000, 0.2500 31 1 0.1250, 0.0000, 0.7500 31 1 0.2500, 0.8750, 0.0000 31 1 0.7500, 0.3750, 0.5000 31 1 0.6250, 0.0000, 0.7500 31 1 0.1250, 0.5000, 0.2500 31 1 0.0000, 0.2500, 0.8750 31 1 0.5000, 0.7500, 0.3750 31 1 0.0000, 0.7500, 0.6250 31 1 0.5000, 0.2500, 0.1250 31 1 0.2500, 0.3750, 0.0000 31 1 0.7500, 0.8750, 0.5000 31 1 0.0000, 0.2500, 0.3750 31 1 0.5000, 0.7500, 0.8750 31 1 0.2500, 0.6250, 0.5000 31 1 0.7500, 0.1250, 0.0000 31 1 0.5000, 0.2500, 0.6250 31 1 0.0000, 0.7500, 0.1250 31 1 0.8750, 0.0000, 0.2500 31 1 0.3750, 0.5000, 0.7500 8 1 0.0289, 0.0542, 0.6494 8 1 0.5289, 0.5542, 0.1494 8 1 0.1958, 0.7789, 0.8994 8 1 0.6958, 0.2789, 0.3994 8 1 0.9711, 0.4458, 0.6494 8 1 0.4711, 0.9458, 0.1494 8 1 0.3042, 0.2211, 0.3994 8 1 0.8042, 0.7211, 0.8994 8 1 0.2789, 0.6006, 0.8042 8 1 0.7789, 0.1006, 0.3042 8 1 0.0289, 0.9458, 0.8506 8 1 0.5289, 0.4458, 0.3506 8 1 0.7789, 0.8994, 0.1958 8 1 0.2789, 0.3994, 0.6958 8 1 0.3994, 0.3042, 0.2211 8 1 0.8994, 0.8042, 0.7211 8 1 0.4711, 0.0542, 0.3506 8 1 0.9711, 0.5542, 0.8506 8 1 0.6006, 0.8042, 0.2789 8 1 0.1006, 0.3042, 0.7789 8 1 0.6494, 0.0289, 0.0542 8 1 0.1494, 0.5289, 0.5542 8 1 0.0542, 0.6494, 0.0289 8 1 0.5542, 0.1494, 0.5289 8 1 0.9458, 0.8506, 0.0289 8 1 0.4458, 0.3506, 0.5289 8 1 0.6494, 0.9711, 0.4458 8 1 0.1494, 0.4711, 0.9458 8 1 0.4458, 0.6494, 0.9711 8 1 0.9458, 0.1494, 0.4711 8 1 0.3506, 0.4711, 0.0542 8 1 0.8506, 0.9711, 0.5542 8 1 0.8506, 0.0289, 0.9458 8 1 0.3506, 0.5289, 0.4458 8 1 0.0542, 0.3506, 0.4711 8 1 0.5542, 0.8506, 0.9711 8 1 0.8042, 0.2789, 0.6006 8 1 0.3042, 0.7789, 0.1006 8 1 0.1958, 0.2211, 0.6006 8 1 0.6958, 0.7211, 0.1006 8 1 0.2211, 0.3994, 0.3042 8 1 0.7211, 0.8994, 0.8042 8 1 0.2211, 0.6006, 0.1958 8 1 0.7211, 0.1006, 0.6958 8 1 0.8994, 0.1958, 0.7789 8 1 0.3994, 0.6958, 0.2789 8 1 0.6006, 0.1958, 0.2211 8 1 0.1006, 0.6958, 0.7211 8 1 0.9711, 0.9458, 0.3506 8 1 0.4711, 0.4458, 0.8506 8 1 0.3042, 0.7211, 0.6006 8 1 0.8042, 0.2211, 0.1006 8 1 0.0289, 0.5542, 0.3506 8 1 0.5289, 0.0542, 0.8506 8 1 0.1958, 0.2789, 0.1006 8 1 0.6958, 0.7789, 0.6006 8 1 0.2211, 0.8994, 0.6958 8 1 0.7211, 0.3994, 0.1958 8 1 0.9711, 0.0542, 0.1494 8 1 0.4711, 0.5542, 0.6494 8 1 0.7211, 0.6006, 0.3042 8 1 0.2211, 0.1006, 0.8042 8 1 0.1006, 0.1958, 0.2789 8 1 0.6006, 0.6958, 0.7789 8 1 0.5289, 0.9458, 0.6494 8 1 0.0289, 0.4458, 0.1494 8 1 0.8994, 0.6958, 0.2211 8 1 0.3994, 0.1958, 0.7211 8 1 0.3506, 0.9711, 0.9458 8 1 0.8506, 0.4711, 0.4458 8 1 0.9458, 0.3506, 0.9711 8 1 0.4458, 0.8506, 0.4711 8 1 0.0542, 0.1494, 0.9711 8 1 0.5542, 0.6494, 0.4711 8 1 0.3506, 0.0289, 0.5542 8 1 0.8506, 0.5289, 0.0542 8 1 0.5542, 0.3506, 0.0289 8 1 0.0542, 0.8506, 0.5289 8 1 0.6494, 0.5289, 0.9458 8 1 0.1494, 0.0289, 0.4458 8 1 0.1494, 0.9711, 0.0542 8 1 0.6494, 0.4711, 0.5542 8 1 0.9458, 0.6494, 0.5289 8 1 0.4458, 0.1494, 0.0289 8 1 0.6958, 0.2211, 0.8994 8 1 0.1958, 0.7211, 0.3994 8 1 0.3042, 0.2789, 0.8994 8 1 0.8042, 0.7789, 0.3994 8 1 0.2789, 0.1006, 0.1958 8 1 0.7789, 0.6006, 0.6958 8 1 0.2789, 0.8994, 0.3042 8 1 0.7789, 0.3994, 0.8042 8 1 0.6006, 0.3042, 0.7211 8 1 0.1006, 0.8042, 0.2211 8 1 0.8994, 0.3042, 0.2789 8 1 0.3994, 0.8042, 0.7789 #S 64 Gd3Sc2Ga3O12 #UCELL 12.5943 12.5943 12.5943 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Gd3Sc2Ga3O12 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; ICSD-162752 Trigadolinium discandium trigallium oxide #UCOMMENT ; Gd3Sc2Ga3O12 - symmetry: Ia-3d (# 230), (Z=8) #UCOMMENT ; Submitted by David Walker, University of Warwick #UCOMMENT ;----------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 64 1 0.3750, 0.0000, 0.2500 64 1 0.8750, 0.5000, 0.7500 64 1 0.2500, 0.1250, 0.5000 64 1 0.7500, 0.6250, 0.0000 64 1 0.6250, 0.5000, 0.2500 64 1 0.1250, 0.0000, 0.7500 64 1 0.2500, 0.8750, 0.0000 64 1 0.7500, 0.3750, 0.5000 64 1 0.6250, 0.0000, 0.7500 64 1 0.1250, 0.5000, 0.2500 64 1 0.0000, 0.2500, 0.8750 64 1 0.5000, 0.7500, 0.3750 64 1 0.0000, 0.7500, 0.6250 64 1 0.5000, 0.2500, 0.1250 64 1 0.2500, 0.3750, 0.0000 64 1 0.7500, 0.8750, 0.5000 64 1 0.0000, 0.2500, 0.3750 64 1 0.5000, 0.7500, 0.8750 64 1 0.2500, 0.6250, 0.5000 64 1 0.7500, 0.1250, 0.0000 64 1 0.5000, 0.2500, 0.6250 64 1 0.0000, 0.7500, 0.1250 64 1 0.8750, 0.0000, 0.2500 64 1 0.3750, 0.5000, 0.7500 21 1 0.0000, 0.0000, 0.0000 21 1 0.5000, 0.5000, 0.5000 21 1 0.2500, 0.7500, 0.2500 21 1 0.7500, 0.2500, 0.7500 21 1 0.0000, 0.5000, 0.0000 21 1 0.5000, 0.0000, 0.5000 21 1 0.2500, 0.2500, 0.7500 21 1 0.7500, 0.7500, 0.2500 21 1 0.0000, 0.0000, 0.5000 21 1 0.5000, 0.5000, 0.0000 21 1 0.7500, 0.2500, 0.2500 21 1 0.2500, 0.7500, 0.7500 21 1 0.5000, 0.0000, 0.0000 21 1 0.0000, 0.5000, 0.5000 21 1 0.2500, 0.2500, 0.2500 21 1 0.7500, 0.7500, 0.7500 31 1 0.1250, 0.0000, 0.2500 31 1 0.6250, 0.5000, 0.7500 31 1 0.2500, 0.8750, 0.5000 31 1 0.7500, 0.3750, 0.0000 31 1 0.8750, 0.5000, 0.2500 31 1 0.3750, 0.0000, 0.7500 31 1 0.2500, 0.1250, 0.0000 31 1 0.7500, 0.6250, 0.5000 31 1 0.0000, 0.2500, 0.1250 31 1 0.5000, 0.7500, 0.6250 31 1 0.0000, 0.7500, 0.3750 31 1 0.5000, 0.2500, 0.8750 31 1 0.8750, 0.0000, 0.7500 31 1 0.3750, 0.5000, 0.2500 31 1 0.2500, 0.6250, 0.0000 31 1 0.7500, 0.1250, 0.5000 31 1 0.1250, 0.5000, 0.7500 31 1 0.6250, 0.0000, 0.2500 31 1 0.2500, 0.3750, 0.5000 31 1 0.7500, 0.8750, 0.0000 31 1 0.5000, 0.2500, 0.3750 31 1 0.0000, 0.7500, 0.8750 31 1 0.5000, 0.7500, 0.1250 31 1 0.0000, 0.2500, 0.6250 8 1 0.9717, 0.0548, 0.1542 8 1 0.4717, 0.5548, 0.6542 8 1 0.1952, 0.7217, 0.4042 8 1 0.6952, 0.2217, 0.9042 8 1 0.0283, 0.4452, 0.1542 8 1 0.5283, 0.9452, 0.6542 8 1 0.3048, 0.2783, 0.9042 8 1 0.8048, 0.7783, 0.4042 8 1 0.2217, 0.0958, 0.8048 8 1 0.7217, 0.5958, 0.3048 8 1 0.9717, 0.9452, 0.3458 8 1 0.4717, 0.4452, 0.8458 8 1 0.7217, 0.4042, 0.1952 8 1 0.2217, 0.9042, 0.6952 8 1 0.9042, 0.3048, 0.2783 8 1 0.4042, 0.8048, 0.7783 8 1 0.5283, 0.0548, 0.8458 8 1 0.0283, 0.5548, 0.3458 8 1 0.0958, 0.8048, 0.2217 8 1 0.5958, 0.3048, 0.7217 8 1 0.1542, 0.9717, 0.0548 8 1 0.6542, 0.4717, 0.5548 8 1 0.0548, 0.1542, 0.9717 8 1 0.5548, 0.6542, 0.4717 8 1 0.9452, 0.3458, 0.9717 8 1 0.4452, 0.8458, 0.4717 8 1 0.1542, 0.0283, 0.4452 8 1 0.6542, 0.5283, 0.9452 8 1 0.4452, 0.1542, 0.0283 8 1 0.9452, 0.6542, 0.5283 8 1 0.8458, 0.5283, 0.0548 8 1 0.3458, 0.0283, 0.5548 8 1 0.3458, 0.9717, 0.9452 8 1 0.8458, 0.4717, 0.4452 8 1 0.0548, 0.8458, 0.5283 8 1 0.5548, 0.3458, 0.0283 8 1 0.8048, 0.2217, 0.0958 8 1 0.3048, 0.7217, 0.5958 8 1 0.1952, 0.2783, 0.0958 8 1 0.6952, 0.7783, 0.5958 8 1 0.2783, 0.9042, 0.3048 8 1 0.7783, 0.4042, 0.8048 8 1 0.2783, 0.0958, 0.1952 8 1 0.7783, 0.5958, 0.6952 8 1 0.4042, 0.1952, 0.7217 8 1 0.9042, 0.6952, 0.2217 8 1 0.0958, 0.1952, 0.2783 8 1 0.5958, 0.6952, 0.7783 8 1 0.0283, 0.9452, 0.8458 8 1 0.5283, 0.4452, 0.3458 8 1 0.3048, 0.7783, 0.0958 8 1 0.8048, 0.2783, 0.5958 8 1 0.9717, 0.5548, 0.8458 8 1 0.4717, 0.0548, 0.3458 8 1 0.1952, 0.2217, 0.5958 8 1 0.6952, 0.7217, 0.0958 8 1 0.2783, 0.4042, 0.6952 8 1 0.7783, 0.9042, 0.1952 8 1 0.0283, 0.0548, 0.6542 8 1 0.5283, 0.5548, 0.1542 8 1 0.7783, 0.0958, 0.3048 8 1 0.2783, 0.5958, 0.8048 8 1 0.5958, 0.1952, 0.2217 8 1 0.0958, 0.6952, 0.7217 8 1 0.4717, 0.9452, 0.1542 8 1 0.9717, 0.4452, 0.6542 8 1 0.4042, 0.6952, 0.2783 8 1 0.9042, 0.1952, 0.7783 8 1 0.8458, 0.0283, 0.9452 8 1 0.3458, 0.5283, 0.4452 8 1 0.9452, 0.8458, 0.0283 8 1 0.4452, 0.3458, 0.5283 8 1 0.0548, 0.6542, 0.0283 8 1 0.5548, 0.1542, 0.5283 8 1 0.8458, 0.9717, 0.5548 8 1 0.3458, 0.4717, 0.0548 8 1 0.5548, 0.8458, 0.9717 8 1 0.0548, 0.3458, 0.4717 8 1 0.1542, 0.4717, 0.9452 8 1 0.6542, 0.9717, 0.4452 8 1 0.6542, 0.0283, 0.0548 8 1 0.1542, 0.5283, 0.5548 8 1 0.9452, 0.1542, 0.4717 8 1 0.4452, 0.6542, 0.9717 8 1 0.6952, 0.2783, 0.4042 8 1 0.1952, 0.7783, 0.9042 8 1 0.3048, 0.2217, 0.4042 8 1 0.8048, 0.7217, 0.9042 8 1 0.2217, 0.5958, 0.1952 8 1 0.7217, 0.0958, 0.6952 8 1 0.2217, 0.4042, 0.3048 8 1 0.7217, 0.9042, 0.8048 8 1 0.0958, 0.3048, 0.7783 8 1 0.5958, 0.8048, 0.2783 8 1 0.4042, 0.3048, 0.2217 8 1 0.9042, 0.8048, 0.7217 #S 64 GdSb #UCELL 6.219 6.219 6.219 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=GdSb #UCOMMENT ; Resulted material density=2.706g/cm3 deviates from declared=2.690g/cm3 by 1% #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; GdSb #UCOMMENT ; Source: #UCOMMENT ; Li, D. X., et al. "Magnetic properties of stoichiometric Gd monopnictides" #UCOMMENT ; Journal of Physics: Condensed Matter, 9.48, (1997), 10777. #UCOMMENT ; ------------------------------------------------------------------------- #UCOMMENT ; Symmetry group=225 Fm-3m, Density=7.7049g/cm3, Z=4 #UCOMMENT ; Syngony=Cubic (1) #UCOMMENT ; Submitted by Hadass Inbar #UCOMMENT ; IP=128.111.61.35 (host=128-111-61-35.vpn.ucsb.edu) #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 64 1 0.0000, 0.0000, 0.0000 64 1 0.0000, 0.5000, 0.5000 64 1 0.5000, 0.0000, 0.5000 64 1 0.5000, 0.5000, 0.0000 51 1 0.0000, 0.0000, 0.5000 51 1 0.0000, 0.5000, 0.0000 51 1 0.5000, 0.0000, 0.0000 51 1 0.5000, 0.5000, 0.5000 #S 64 GdScO3 #UCELL 5.4862 5.7499 7.9345 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=GdScO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=062:cab Pbnm, Density=6.64g/cm3, Z=4 #UCOMMENT ; Syngony=Orthorhombic (5) #UCOMMENT ; Springer Materials: http://materials.springer.com/isp/crystallographic/docs/sd_1906389 #UCOMMENT ; Submitted by Kristoffer Kjaernes #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 64 1 0.0163, 0.4406, 0.2500 64 1 0.9837, 0.5594, 0.7500 64 1 0.5163, 0.0594, 0.7500 64 1 0.4837, 0.9406, 0.2500 21 1 0.0000, 0.0000, 0.0000 21 1 0.0000, 0.0000, 0.5000 21 1 0.5000, 0.5000, 0.0000 21 1 0.5000, 0.5000, 0.5000 8 1 0.3069, 0.1993, 0.0556 8 1 0.6931, 0.8007, 0.5556 8 1 0.8069, 0.3007, 0.9444 8 1 0.1931, 0.6993, 0.4444 8 1 0.6931, 0.8007, 0.9444 8 1 0.3069, 0.1993, 0.4444 8 1 0.1931, 0.6993, 0.0556 8 1 0.8069, 0.3007, 0.5556 8 1 0.6183, 0.5535, 0.2500 8 1 0.3817, 0.4465, 0.7500 8 1 0.1183, 0.9465, 0.7500 8 1 0.8817, 0.0535, 0.2500 #S 32 GeFe_primitive #UCELL 2.88 2.88 2.88 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=GeFe_primitive #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=195 P23, Density=8.9g/cm3, Z=1 #UCOMMENT ; Syngony=Cubic (1) #UCOMMENT ; Submitted by Bernd Jenichen, Paul-Drude-Institut #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 32 1 0.0000, 0.0000, 0.0000 26 1 0.5000, 0.5000, 0.5000 #S 32 Germanium #UCELL 5.65782 5.65782 5.65782 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Germanium #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Germanium crystal -- structure type: Diamond, Group: Fd-3m:1 (No. 227:1), Z=8 #UCOMMENT ; Poisson ratio from different sources: #UCOMMENT ; 0.26 (for 100, http://www.ioffe.ru/SVA/NSM/Semicond/Ge/mechanic.html) #UCOMMENT ; ----------------- #N 5 #L AtomicNumber Fraction X Y Z 32 1 0.00, 0.00, 0.00, 32 1 0.00, 0.50, 0.50, 32 1 0.25, 0.25, 0.25, 32 1 0.25, 0.75, 0.75, 32 1 0.50, 0.00, 0.50, 32 1 0.50, 0.50, 0.00, 32 1 0.75, 0.25, 0.75, 32 1 0.75, 0.75, 0.25, #S 32 Ge_primitive #UCELL 2.68 2.68 2.68 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Ge_primitive #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=195 P23, Density=6.2g/cm3, Z=1 #UCOMMENT ; Syngony=Cubic (1) #UCOMMENT ; Submitted by Bernd Jenichen, Paul-Drude-Institut #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 32 1 0.0000, 0.0000, 0.0000 #S 79 Gold #UCELL 4.0782 4.0782 4.0782 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Gold #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Gold (Au) crystal -- structure type: Fm-3m, space group #225 (Z=1) #UCOMMENT ; Source: #UCOMMENT ; http://www.webelements.com/webelements/elements/text/Au/key.html #UCOMMENT ; Submission by Justin Wark, University of Oxford #UCOMMENT ; #UCOMMENT ; See also: #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/a1.html #UCOMMENT ; http://people.eku.edu/tofand/projects/periodictable/pdf/Gold.pdf #UCOMMENT ; Density: 19.3 g/cm3 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 79 1 0.0, 0.0, 0.0 79 1 0.0, 0.5, 0.5 79 1 0.5, 0.0, 0.5 79 1 0.5, 0.5, 0.0 #S 6 Graphite #UCELL 2.456 2.456 6.696 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Graphite #UCOMMENT ; #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ;Graphite - Hexagonal: P6_3/mmc (194) #UCOMMENT ; The data by Ferguson, Berry - Mem. Geol. Soc. Am., {\bf 85}, 23 (1962): #UCOMMENT ; a=2.456, c=6.721 #UCOMMENT ; The data from DABAX server: #UCOMMENT ; a=2.456, c=6.696 #UCOMMENT ; The structure contains four atoms in the unit prism at: #UCOMMENT ; (0 0 0) (0 0 1/2) (1/3 2/3 0) and (2/3 1/3 1/2) #UCOMMENT ;------------------------------------ #N 5 #L AtomicNumber Fraction X Y Z 6 1 0.0, 0.0, 0.0 6 1 0.0, 0.0, 0.5 6 1 0.333333, 0.666667 0.0 6 1 0.666667, 0.333333 0.5 #S 72 HfO2 #UCELL 6.683 6.683 10.041 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=HfO2 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; HfO2 #UCOMMENT ; Source: #UCOMMENT ; Y.Wei, P.Nukala, M.Salverda, S.Matzen, H.J.Zhao, J.Momand, #UCOMMENT ; A.S.Everhardt, G.Agnus, G.R.Blake, P.Lecoeur, B.J.Kooi, J.Iniguez, #UCOMMENT ; B.Dkhil, and B.Noheda #UCOMMENT ; "A rhombohedral ferroelectric phase in epitaxially strained #UCOMMENT ; Hf0.5Zr0.5O2 thin films", Nature Mater 17, 1095-1100 (2018). #UCOMMENT ; https://doi.org/10.1038/s41563-018-0196-0 #UCOMMENT ; https://www.nature.com/articles/s41563-018-0196-0 #UCOMMENT ; ------------------------------------------------------------------------- #UCOMMENT ; Symmetry group=160:H R3m:H, Density=10.21g/cm3, Z=12 #UCOMMENT ; Syngony=Hexagonal/Trigonal (2) #UCOMMENT ; Submitted by Kit de Hond #UCOMMENT ; IP=213.127.83.152 (host=ip-213-127-83-152.ip.prioritytelecom.net) #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 72 1 0.8294, 0.1706, 0.2707 72 1 0.0000, 0.0000, 0.5528 72 1 0.8294, 0.6588, 0.2707 72 1 0.3412, 0.1706, 0.2707 72 1 0.4961, 0.5039, 0.6040 72 1 0.4961, 0.9921, 0.6040 72 1 0.0079, 0.5039, 0.6040 72 1 0.1627, 0.8373, 0.9374 72 1 0.1627, 0.3255, 0.9374 72 1 0.6745, 0.8373, 0.9374 72 1 0.6667, 0.3333, 0.8861 72 1 0.3333, 0.6667, 0.2195 8 1 0.1488, 0.8512, 0.1546 8 1 0.4822, 0.5178, 0.3240 8 1 0.0000, 0.0000, 0.8613 8 1 0.0000, 0.0000, 0.3495 8 1 0.1488, 0.2976, 0.1546 8 1 0.7024, 0.8512, 0.1546 8 1 0.8155, 0.1845, 0.4879 8 1 0.8155, 0.6309, 0.4879 8 1 0.3691, 0.1845, 0.4879 8 1 0.4821, 0.5179, 0.8213 8 1 0.4821, 0.9643, 0.8213 8 1 0.0357, 0.5179, 0.8213 8 1 0.4822, 0.9644, 0.3240 8 1 0.0356, 0.5178, 0.3240 8 1 0.1489, 0.8511, 0.6573 8 1 0.1489, 0.2977, 0.6573 8 1 0.7023, 0.8511, 0.6573 8 1 0.8155, 0.1845, 0.9907 8 1 0.8155, 0.6311, 0.9907 8 1 0.3689, 0.1845, 0.9907 8 1 0.6667, 0.3333, 0.1946 8 1 0.3333, 0.6667, 0.5280 8 1 0.6667, 0.3333, 0.6828 8 1 0.3333, 0.6667, 0.0162 #S 80 HgS #UCELL 5.8517 5.8517 5.8517 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=HgS #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; HgS crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 80 1 0.00, 0.00, 0.00 80 1 0.00, 0.50, 0.50 80 1 0.50, 0.00, 0.50 80 1 0.50, 0.50, 0.00 16 1 0.25, 0.25, 0.25 16 1 0.25, 0.75, 0.75 16 1 0.75, 0.25, 0.75 16 1 0.75, 0.75, 0.25 #S 80 HgSe #UCELL 6.085 6.085 6.085 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=HgSe #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; HgSe crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ------------ #N 5 #L AtomicNumber Fraction X Y Z 80 1 0.00, 0.00, 0.00 80 1 0.00, 0.50, 0.50 80 1 0.50, 0.00, 0.50 80 1 0.50, 0.50, 0.00 34 1 0.25, 0.25, 0.25 34 1 0.25, 0.75, 0.75 34 1 0.75, 0.25, 0.75 34 1 0.75, 0.75, 0.25 #S 80 HgTe #UCELL 6.4623 6.4623 6.4623 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=HgTe #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; HgTe crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ------------ #N 5 #L AtomicNumber Fraction X Y Z 80 1 0.00, 0.00, 0.00 80 1 0.00, 0.50, 0.50 80 1 0.50, 0.00, 0.50 80 1 0.50, 0.50, 0.00 52 1 0.25, 0.25, 0.25 52 1 0.25, 0.75, 0.75 52 1 0.75, 0.25, 0.75 52 1 0.75, 0.75, 0.25 #S 49 InAs #UCELL 6.05838 6.05838 6.05838 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=InAs #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; InAs crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 49 1 0.00, 0.00, 0.00 49 1 0.00, 0.50, 0.50 49 1 0.50, 0.00, 0.50 49 1 0.50, 0.50, 0.00 33 1 0.25, 0.25, 0.25 33 1 0.25, 0.75, 0.75 33 1 0.75, 0.25, 0.75 33 1 0.75, 0.75, 0.25 #S 49 InN #UCELL 3.54 3.54 5.7 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=InN #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; InN - Hexagonal: P63mc (186) #UCOMMENT ; The atomic coordinates data are identical to those in GaN #UCOMMENT ; The lattice parameters are taken from: #UCOMMENT ; http://nina.ecse.rpi.edu/shur/nitride.htm #UCOMMENT ; See also: #UCOMMENT ; M. E. Levinshtein, S. L. Rumyantsev, and M. S. Shur, Editors, #UCOMMENT ; John Wiley and Sons, 2001 #UCOMMENT ; "Properties of Advanced Semiconductor Materials: GaN, AlN, InN, BN, and SiGe". #UCOMMENT ; #UCOMMENT ; This is a Wurzite-type structure, i.e. a hexagonal analog of the #UCOMMENT ; Zinc Blende lattice -- see: #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/b4.html #UCOMMENT ; http://www.ioffe.rssi.ru/SVA/NSM/Semicond/GaN/basic.html #UCOMMENT ; http://www.semiconductors.co.uk/nitrides.htm#GaN #UCOMMENT ; #UCOMMENT ; All the coordinates for each atom are leading and the symmetry group #UCOMMENT ; transforms them into themselves. #UCOMMENT ; #UCOMMENT ; Density = 6.81 g/cm^3 #UCOMMENT ;---------------------------- #N 5 #L AtomicNumber Fraction X Y Z 49 1 0.33333333, 0.66666667, 0.00000000 49 1 0.66666667, 0.33333333, 0.50000000 7 1 0.33333333, 0.66666667, 0.37480000 7 1 0.66666667, 0.33333333, 0.87480000 #S 49 InP #UCELL 5.8687 5.8687 5.8687 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=InP #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; InP crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 49 1 0.00, 0.00, 0.00 49 1 0.00, 0.50, 0.50 49 1 0.50, 0.00, 0.50 49 1 0.50, 0.50, 0.00 15 1 0.25, 0.25, 0.25 15 1 0.25, 0.75, 0.75 15 1 0.75, 0.25, 0.75 15 1 0.75, 0.75, 0.25 #S 49 InSb #UCELL 6.4789 6.4789 6.4789 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=InSb #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; InSb crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ------------ #N 5 #L AtomicNumber Fraction X Y Z 49 1 0.00, 0.00, 0.00 49 1 0.00, 0.50, 0.50 49 1 0.50, 0.00, 0.50 49 1 0.50, 0.50, 0.00 51 1 0.25, 0.25, 0.25 51 1 0.25, 0.75, 0.75 51 1 0.75, 0.25, 0.75 51 1 0.75, 0.75, 0.25 #S 26 Iron-bcc #UCELL 2.866 2.866 2.866 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Iron-bcc #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Iron - symmetry Im-3m (Space group number: 229) #UCOMMENT ; Structure: bcc (body-centred cubic) #UCOMMENT ; Data by Bernd Jenichen, Paul-Drude-Institut #UCOMMENT ;------------------------- #N 5 #L AtomicNumber Fraction X Y Z 26 1 0., 0., 0. 26 1 0.5, 0.5, 0.5 #S 19 KAP #UCELL 6.46 9.6 13.85 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=KAP #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=029:cab P21ab, Density=1.633g/cm3, Z=4 #UCOMMENT ; Syngony=Orthorhombic (5) #UCOMMENT ; Composition: K(C6H4COOHCOO) or C6H4 (COOH) (COOK) #UCOMMENT ; Submitted by Brian Kraus, with references to: #UCOMMENT ; http://onlinelibrary.wiley.com/doi/10.1107/S0365110X65004590/pdf (lattice & space group) #UCOMMENT ; http://onlinelibrary.wiley.com/doi/10.1002/crat.200711091/pdf (density) #UCOMMENT ; https://www1.aps.anl.gov/Science/Scientific-Software/XOP (atomic coordinates) #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 19 1 0.2500, 0.0990, 0.0388 19 1 0.7500, 0.9010, 0.9612 19 1 0.2500, 0.5990, 0.9612 19 1 0.7500, 0.4010, 0.0388 6 1 0.0056, 0.8222, 0.2176 6 1 0.7616, 0.0689, 0.1568 6 1 0.9748, 0.9408, 0.2894 6 1 0.0626, 0.9363, 0.3847 6 1 0.0382, 0.0473, 0.4505 6 1 0.9265, 0.1628, 0.4206 6 1 0.8419, 0.1693, 0.3251 6 1 0.8641, 0.0580, 0.2584 6 1 0.5056, 0.1778, 0.7824 6 1 0.2616, 0.9311, 0.8432 6 1 0.4748, 0.0592, 0.7106 6 1 0.5626, 0.0637, 0.6153 6 1 0.5382, 0.9527, 0.5495 6 1 0.4265, 0.8372, 0.5794 6 1 0.3419, 0.8307, 0.6749 6 1 0.3641, 0.9420, 0.7416 6 1 0.0056, 0.3222, 0.7824 6 1 0.7616, 0.5689, 0.8432 6 1 0.9748, 0.4408, 0.7106 6 1 0.0626, 0.4363, 0.6153 6 1 0.0382, 0.5473, 0.5495 6 1 0.9265, 0.6628, 0.5794 6 1 0.8419, 0.6693, 0.6749 6 1 0.8641, 0.5580, 0.7416 6 1 0.5056, 0.6778, 0.2176 6 1 0.2616, 0.4311, 0.1568 6 1 0.4748, 0.5592, 0.2894 6 1 0.5626, 0.5637, 0.3847 6 1 0.5382, 0.4527, 0.4505 6 1 0.4265, 0.3372, 0.4206 6 1 0.3419, 0.3307, 0.3251 6 1 0.3641, 0.4420, 0.2584 8 1 0.0787, 0.7017, 0.2626 8 1 0.0175, 0.8389, 0.1273 8 1 0.8414, 0.1452, 0.0931 8 1 0.5962, 0.0001, 0.1440 8 1 0.5787, 0.2983, 0.7374 8 1 0.5175, 0.1611, 0.8727 8 1 0.3414, 0.8548, 0.9069 8 1 0.0961, 0.0000, 0.8560 8 1 0.0787, 0.2017, 0.7374 8 1 0.0175, 0.3389, 0.8727 8 1 0.8414, 0.6452, 0.9069 8 1 0.5962, 0.5001, 0.8560 8 1 0.5787, 0.7983, 0.2626 8 1 0.5175, 0.6611, 0.1273 8 1 0.3414, 0.3548, 0.0931 8 1 0.0961, 0.4999, 0.1440 1 1 0.0380, 0.6200, 0.2350 1 1 0.1400, 0.8540, 0.4000 1 1 0.0960, 0.0480, 0.5210 1 1 0.9090, 0.2370, 0.4640 1 1 0.7690, 0.2520, 0.3040 1 1 0.5380, 0.3800, 0.7650 1 1 0.0380, 0.1200, 0.7650 1 1 0.5380, 0.8800, 0.2350 1 1 0.6400, 0.1460, 0.6000 1 1 0.1400, 0.3540, 0.6000 1 1 0.6400, 0.6460, 0.4000 1 1 0.5960, 0.9520, 0.4790 1 1 0.0960, 0.5480, 0.4790 1 1 0.5960, 0.4520, 0.5210 1 1 0.4090, 0.7630, 0.5360 1 1 0.9090, 0.7370, 0.5360 1 1 0.4090, 0.2630, 0.4640 1 1 0.2690, 0.7480, 0.6960 1 1 0.7690, 0.7520, 0.6960 1 1 0.2690, 0.2480, 0.3040 #S 19 KCl #UCELL 6.29294 6.29294 6.29294 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=KCl #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; KCl crystal -- structure type: RockSalt #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 19 1 0., 0., 0. 19 1 0.5, 0.5, 0. 19 1 0.5, 0., 0.5 19 1 0., 0.5, 0.5 17 1 0.5 , 0., 0. 17 1 0., 0.5, 0. 17 1 0., 0., 0.5 17 1 0.5, 0.5, 0.5 #S 15 KDP #UCELL 7.453 7.453 6.959 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=KDP #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; _ #UCOMMENT ; KDP [KH2PO4] - symmetry I42d (No 122), (Z=4) #UCOMMENT ; -------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 15 1 0.000, 0.000, 0.000 15 1 0.000, 0.500, 0.250 15 1 0.500, 0.500, 0.500 15 1 0.500, 0.000, 0.750 19 1 0.000, 0.000, 0.500 19 1 0.000, 0.500, 0.750 19 1 0.500, 0.500, 0.000 19 1 0.500, 0.000, 0.250 8 1 0.144, 0.081, 0.139 8 1 0.856, 0.919, 0.139 8 1 0.919, 0.144, 0.861 8 1 0.081, 0.856, 0.861 8 1 0.856, 0.581, 0.111 8 1 0.144, 0.419, 0.111 8 1 0.081, 0.644, 0.389 8 1 0.919, 0.356, 0.389 8 1 0.644, 0.581, 0.639 8 1 0.356, 0.419, 0.639 8 1 0.419, 0.644, 0.361 8 1 0.581, 0.356, 0.361 8 1 0.356, 0.081, 0.611 8 1 0.644, 0.919, 0.611 8 1 0.581, 0.144, 0.889 8 1 0.419, 0.856, 0.889 1 1 0.000, 0.000, 0.145 1 1 0.000, 0.000, 0.855 1 1 0.000, 0.500, 0.395 1 1 0.000, 0.500, 0.165 1 1 0.500, 0.500, 0.545 1 1 0.500, 0.500, 0.355 1 1 0.500, 0.000, 0.895 1 1 0.500, 0.000, 0.605 #S 19 KTiOPO4 #UCELL 12.816 6.4045 10.5889 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=KTiOPO4 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; _ #UCOMMENT ; KTiOPO4 - symmetry: P n a 21 (No 33), (Z=8) #UCOMMENT ;----------------------------------------- #UCOMMENT ;*data for ICSD #170921 #UCOMMENT ;Chem Name Potassium Titanyl Phosphate #UCOMMENT ;Structured K Ti O P O4 #UCOMMENT ;Sum K1 O5 P1 Ti1 #UCOMMENT ;D(calc) 3.03 #UCOMMENT ;Title K-site splitting in K Ti O P O4 at room temperature #UCOMMENT ;Author(s) Norberg, S.T., Ishizawa, N. #UCOMMENT ;Reference Acta Cryst. (2005). C61, i99-i102 #UCOMMENT ;Unit Cell 12.816(3) 6.4045(5) 10.5889(8) 90 90 90 #UCOMMENT ;Vol 869.13 #UCOMMENT ;Z 8 #UCOMMENT ;Space Group P n a 21 #UCOMMENT ;SG Number 33 #UCOMMENT ;Cryst Sys orthorhombic #UCOMMENT ;Comments Synchrotron radiation (single crystal) #UCOMMENT ; Temperature in Kelvin: 295 #UCOMMENT ;Submitted by Joerg Goettlicher, Forschungszentrum Karlsruhe, ANKA #UCOMMENT ;----------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 19 0.898 .1227, .7199, .8120 19 0.898 .3773, .2199, .3120 19 0.898 .6227, .7801, .8120 19 0.898 .8773, .2801, .3120 19 0.102 .1153, .7141, .8374 19 0.102 .3847, .2141, .3374 19 0.102 .6153, .7859, .8374 19 0.102 .8847, .2859, .3374 19 0.868 .1055, .3003, .0658 19 0.868 .3945, .8003, .5658 19 0.868 .6055, .1997, .0658 19 0.868 .8945, .6997, .5658 19 0.132 .1040, .3034, .0897 19 0.132 .3960, .8034, .5897 19 0.132 .6040, .1966, .0897 19 0.132 .8960, .6966, .5897 22 1 .1271, .0000, .5021 22 1 .2467, .7306, .2534 22 1 .2533, .2306, .7534 22 1 .3729, .5000, .0021 22 1 .6271, .5000, .5021 22 1 .7467, .7694, .2534 22 1 .7533, .2694, .7534 22 1 .8729, .0000, .0021 15 1 .0019, .1637, .7620 15 1 .1808, .4980, .5145 15 1 .3192, .9980, .0145 15 1 .4981, .6637, .2620 15 1 .5019, .3363, .7620 15 1 .6809, .0020, .5145 15 1 .8191, .5020, .0145 15 1 .9981, .8363, .2620 8 1 .0100, .9651, .3850 8 1 .0142, .0134, .6519 8 1 .0935, .6933, .2426 8 1 .0998, .3007, .7813 8 1 .1114, .3084, .4891 8 1 .1125, .6891, .5430 8 1 .2237, .9588, .3920 8 1 .2246, .0333, .6453 8 1 .2470, .0391, .9012 8 1 .2473, .9606, .1298 8 1 .2527, .4606, .6298 8 1 .2530, .5391, .4012 8 1 .2754, .5333, .1453 8 1 .2763, .4588, .8920 8 1 .3875, .1891, .0430 8 1 .3886, .8084, .9891 8 1 .4002, .8007, .2813 8 1 .4065, .1933, .7426 8 1 .4858, .5134, .1519 8 1 .4900, .4651, .8850 8 1 .5100, .5349, .3850 8 1 .5142, .4866, .6519 8 1 .5935, .8067, .2426 8 1 .5998, .1993, .7813 8 1 .6114, .1916, .4891 8 1 .6125, .8109, .5430 8 1 .7237, .5412, .3920 8 1 .7246, .4667, .6453 8 1 .7470, .4609, .9012 8 1 .7473, .5394, .1298 8 1 .7527, .0394, .6298 8 1 .7530, .9609, .4012 8 1 .7754, .9667, .1453 8 1 .7763, .0412, .8920 8 1 .8875, .3109, .0430 8 1 .8886, .6916, .9891 8 1 .9002, .6993, .2813 8 1 .9065, .3067, .7426 8 1 .9858, .9866, .1519 8 1 .9900, .0349, .8850 #S 57 La(.5)Sr(1.5)MnO4 #UCELL 3.863 3.863 12.421 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=La(.5)Sr(1.5)MnO4 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ;La_0.5Sr1.5MnO4 at room temperature space group #139 I4/mmm, Z=2 #UCOMMENT ;Physical Review B, 71, 024425 (2005), "Crystal and magnetic structure #UCOMMENT ; of La1-xSr1+xMnO4: Role of the orbital degree of freedom" #UCOMMENT ; Submitted by Dr. Clemens von Korff Schmising, Atomic Physics Div, #UCOMMENT ; Department of Physics, Lund University #UCOMMENT ;------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 57 0.333 0.0000, 0.0000, 0.3582 57 0.333 0.0000, 0.0000, 0.6418 57 0.333 0.5000, 0.5000, 0.8582 57 0.333 0.5000, 0.5000, 0.1418 38 0.667 0.0000, 0.0000, 0.3582 38 0.667 0.0000, 0.0000, 0.6418 38 0.667 0.5000, 0.5000, 0.8582 38 0.667 0.5000, 0.5000, 0.1418 25 1 0.0000, 0.0000, 0.0000 25 1 0.5000, 0.5000, 0.5000 8 1 0.0000, 0.5000, 0.0000 8 1 0.5000, 0.0000, 0.0000 8 1 0.5000, 0.0000, 0.5000 8 1 0.0000, 0.5000, 0.5000 8 1 0.0000, 0.0000, 0.1611 8 1 0.0000, 0.0000, 0.8389 8 1 0.5000, 0.5000, 0.6611 8 1 0.5000, 0.5000, 0.3389 #S 57 La(.7)Sr(.3)MnO3 #UCELL 5.509 5.509 13.372 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=La(.7)Sr(.3)MnO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; La(.7)Sr(.3)MnO(3) - symmetry: R-3cH (No 167), (z=6) #UCOMMENT ; - data by Alexander Levin TU Dresden #UCOMMENT ; - ICSD Collection Code 88412 #UCOMMENT ; - Hibble S.J., Cooper S.P., Hannon A.C., Fawcett I.D., Greenblatt M. #UCOMMENT ; "Local distortions in the colossal magnetoresistive manganates #UCOMMENT ; La0.70 Ca0.30 Mn O3, La0.80 Ca0.20 Mn O3 and La0.70 Sr0.30 Mn O3 #UCOMMENT ; revealed by total neutron diffraction" #UCOMMENT ; Journal of Physics: Condensed Matter - JCOME 11 (1999) 9221-9238 #UCOMMENT ;------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 57 0.7 .0000, .0000, .2500 57 0.7 .0000, .0000, .7500 57 0.7 .6667, .3333, .5833 57 0.7 .6667, .3333, .0833 57 0.7 .3333, .6667, .9167 57 0.7 .3333, .6667, .4167 38 0.3 .0000, .0000, .2500 38 0.3 .0000, .0000, .7500 38 0.3 .6667, .3333, .5833 38 0.3 .6667, .3333, .0833 38 0.3 .3333, .6667, .9167 38 0.3 .3333, .6667, .4167 25 1 .0000, .0000, .0000 25 1 .0000, .0000, .5000 25 1 .6667, .3333, .3333 25 1 .6667, .3333, .8333 25 1 .3333, .6667, .6667 25 1 .3333, .6667, .1667 8 1 .4589, .0000, .2500 8 1 .0000, .4589, .2500 8 1 .5411, .5411, .2500 8 1 .5411, .0000, .7500 8 1 .0000, .5411, .7500 8 1 .4589, .4589, .7500 8 1 .1256, .3333, .5833 8 1 .6667, .7922, .5833 8 1 .2078, .8744, .5833 8 1 .2078, .3333, .0833 8 1 .6667, .8744, .0833 8 1 .1256, .7922, .0833 8 1 .7922, .6667, .9167 8 1 .3333, .1256, .9167 8 1 .8744, .2078, .9167 8 1 .8744, .6667, .4167 8 1 .3333, .2078, .4167 8 1 .7922, .1256, .4167 #S 57 La2CuO4_tetragonal #UCELL 3.833 3.833 13.313 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=La2CuO4_tetragonal #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=139 I4/mmm, Density=6.883g/cm3, Z=2 #UCOMMENT ; Syngony=Tetragonal (3) #UCOMMENT ; Submitted by Arturas Vailionis #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 57 1 0.0000, 0.0000, 0.3605 57 1 0.0000, 0.0000, 0.6395 57 1 0.5000, 0.5000, 0.8605 57 1 0.5000, 0.5000, 0.1395 29 1 0.0000, 0.0000, 0.0000 29 1 0.5000, 0.5000, 0.5000 8 1 0.0000, 0.5000, 0.0000 8 1 0.5000, 0.0000, 0.0000 8 1 0.5000, 0.0000, 0.5000 8 1 0.0000, 0.5000, 0.5000 8 1 0.0000, 0.0000, 0.1710 8 1 0.0000, 0.0000, 0.8290 8 1 0.5000, 0.5000, 0.6710 8 1 0.5000, 0.5000, 0.3290 #S 57 La2O3cub #UCELL 11.414 11.414 11.414 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=La2O3cub #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;=========================================================== #UCOMMENT ; Bixbyite cubic La2O3 #UCOMMENT ; - symmetry: Ia3- (cubic), space group #206, Z=16, #UCOMMENT ; - analogous to cubic Mn2O3 and Pr2O3 #UCOMMENT ; ------------------------------------------------------- #UCOMMENT ; Data by Vladimir Kaganer, Paul-Drude-Institut #UCOMMENT ; Source: J. Solid State Chem. (1999) 144, 68-80 (Pearson's Crystal Data) #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/d5_3.html #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 57 1 0.2500, 0.2500, 0.2500 57 1 0.7500, 0.2500, 0.2500 57 1 0.2500, 0.7500, 0.2500 57 1 0.2500, 0.2500, 0.7500 57 1 0.9830, 0.0000, 0.2500 57 1 0.0170, 0.5000, 0.2500 57 1 0.2500, 0.9830, 0.0000 57 1 0.2500, 0.0170, 0.5000 57 1 0.0000, 0.2500, 0.9830 57 1 0.5000, 0.2500, 0.0170 57 1 0.0170, 0.0000, 0.7500 57 1 0.9830, 0.5000, 0.7500 57 1 0.7500, 0.0170, 0.0000 57 1 0.7500, 0.9830, 0.5000 57 1 0.0000, 0.7500, 0.0170 57 1 0.5000, 0.7500, 0.9830 57 1 0.7500, 0.7500, 0.7500 57 1 0.2500, 0.7500, 0.7500 57 1 0.7500, 0.2500, 0.7500 57 1 0.7500, 0.7500, 0.2500 57 1 0.4830, 0.5000, 0.7500 57 1 0.5170, 0.0000, 0.7500 57 1 0.7500, 0.4830, 0.5000 57 1 0.7500, 0.5170, 0.0000 57 1 0.5000, 0.7500, 0.4830 57 1 0.0000, 0.7500, 0.5170 57 1 0.5170, 0.5000, 0.2500 57 1 0.4830, 0.0000, 0.2500 57 1 0.2500, 0.5170, 0.5000 57 1 0.2500, 0.4830, 0.0000 57 1 0.5000, 0.2500, 0.5170 57 1 0.0000, 0.2500, 0.4830 8 1 0.3920, 0.1610, 0.3520 8 1 0.1080, 0.8390, 0.8520 8 1 0.1080, 0.1610, 0.6480 8 1 0.8920, 0.3390, 0.6480 8 1 0.3520, 0.3920, 0.1610 8 1 0.8520, 0.1080, 0.8390 8 1 0.6480, 0.1080, 0.1610 8 1 0.6480, 0.8920, 0.3390 8 1 0.1610, 0.3520, 0.3920 8 1 0.8390, 0.8520, 0.1080 8 1 0.1610, 0.6480, 0.1080 8 1 0.3390, 0.6480, 0.8920 8 1 0.6080, 0.8390, 0.6480 8 1 0.8920, 0.1610, 0.1480 8 1 0.8920, 0.8390, 0.3520 8 1 0.1080, 0.6610, 0.3520 8 1 0.6480, 0.6080, 0.8390 8 1 0.1480, 0.8920, 0.1610 8 1 0.3520, 0.8920, 0.8390 8 1 0.3520, 0.1080, 0.6610 8 1 0.8390, 0.6480, 0.6080 8 1 0.1610, 0.1480, 0.8920 8 1 0.8390, 0.3520, 0.8920 8 1 0.6610, 0.3520, 0.1080 8 1 0.8920, 0.6610, 0.8520 8 1 0.6080, 0.3390, 0.3520 8 1 0.6080, 0.6610, 0.1480 8 1 0.3920, 0.8390, 0.1480 8 1 0.8520, 0.8920, 0.6610 8 1 0.3520, 0.6080, 0.3390 8 1 0.1480, 0.6080, 0.6610 8 1 0.1480, 0.3920, 0.8390 8 1 0.6610, 0.8520, 0.8920 8 1 0.3390, 0.3520, 0.6080 8 1 0.6610, 0.1480, 0.6080 8 1 0.8390, 0.1480, 0.3920 8 1 0.1080, 0.3390, 0.1480 8 1 0.3920, 0.6610, 0.6480 8 1 0.3920, 0.3390, 0.8520 8 1 0.6080, 0.1610, 0.8520 8 1 0.1480, 0.1080, 0.3390 8 1 0.6480, 0.3920, 0.6610 8 1 0.8520, 0.3920, 0.3390 8 1 0.8520, 0.6080, 0.1610 8 1 0.3390, 0.1480, 0.1080 8 1 0.6610, 0.6480, 0.3920 8 1 0.3390, 0.8520, 0.3920 8 1 0.1610, 0.8520, 0.6080 #S 57 La2O3hex #UCELL 3.939 3.939 6.143 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=La2O3hex #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;=========================================================== #UCOMMENT ; Hexagonal La2O3 #UCOMMENT ; - structure P-3m1, space group 164, Z=1 #UCOMMENT ; ------------------------------------------------------- #UCOMMENT ; Data by Vladimir Kaganer, Paul-Drude-Institut #UCOMMENT ; Source: J. Alloys Compd. (2007) 436, 335-340 (Pearson's Crystal Data) #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/d5_19.html #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 57 1 0.3333, 0.6667, 0.2467 57 1 0.6667, 0.3333, 0.7533 8 1 0., 0., 0. 8 1 0.3333, 0.6667, 0.647 8 1 0.6667, 0.3333, 0.353 #S 57 LaAlO3 #UCELL 3.791 3.791 3.791 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LaAlO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; LaAlO3 -- cubic perovskite Pm-3m (No 221), (z=1), rho=6.5189 #UCOMMENT ; - data by John Freeland, Argonne Lab #UCOMMENT ;------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 57 1 0., 0., 0. 13 1 0.5, 0.5, 0.5 8 1 0.5, 0.5, 0.0 8 1 0.5, 0.0, 0.5 8 1 0.0, 0.5, 0.5 #S 57 LaCuO3 #UCELL 3.894 3.894 3.894 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LaCuO3 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=221 Pm-3m, Density=7.174g/cm3, Z=1 #UCOMMENT ; Syngony=Cubic (1) #UCOMMENT ; Submitted by Arturas Vailionis #UCOMMENT ; Poisson ratio may be incorrect #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 57 1 0.5000, 0.5000, 0.5000 29 1 0.0000, 0.0000, 0.0000 8 1 0.5000, 0.0000, 0.0000 8 1 0.0000, 0.5000, 0.0000 8 1 0.0000, 0.0000, 0.5000 #S 57 LaFeO3_cubic #UCELL 3.932 3.932 3.932 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LaFeO3_cubic #UCOMMENT ; Resulted material density=7.114g/cm3 deviates from declared=7.232g/cm3 by 2%; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=221 Pm-3m, Density=6.64g/cm3, Z=1 #UCOMMENT ; Syngony=Cubic (1) #UCOMMENT ; Submitted by Arturas Vailionis #UCOMMENT ; Stanford University #UCOMMENT ; NOTE: see also an orthorhombic version with code=LaFeO3 #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 57 1 0.5000, 0.5000, 0.5000 26 1 0.0000, 0.0000, 0.0000 8 1 0.5000, 0.0000, 0.0000 8 1 0.0000, 0.5000, 0.0000 8 1 0.0000, 0.0000, 0.5000 #S 57 LaFeO3_cubic #UCELL 3.932 3.932 3.932 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LaFeO3_cubic #UCOMMENT ; Resulted material density=7.114g/cm3 deviates from declared=7.232g/cm3 by 2%; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=221 Pm-3m, Density=6.64g/cm3, Z=1 #UCOMMENT ; Syngony=Cubic (1) #UCOMMENT ; Submitted by Arturas Vailionis #UCOMMENT ; Stanford University #UCOMMENT ; NOTE: see also an orthorhombic version with code=LaFeO3 #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 57 1 0.5000, 0.5000, 0.5000 26 1 0.0000, 0.0000, 0.0000 8 1 0.5000, 0.0000, 0.0000 8 1 0.0000, 0.5000, 0.0000 8 1 0.0000, 0.0000, 0.5000 #S 57 LaMnO3 #UCELL 3.88 3.88 3.88 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LaMnO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; LaMnO3 - symmetry: Pm3m (No 221), (z=1) #UCOMMENT ; - data by Alexander Levin, TU Dresden #UCOMMENT ; - ICSD Collection Code 29119 #UCOMMENT ; - Naturwissenschaften - NATWA 31 (1943) 466 #UCOMMENT ; - Journal of Solid State Chemistry - JSSCB 124 (1996) 230-237 #UCOMMENT ; - Cell from 2nd reference: 3.904 #UCOMMENT ; Poisson ratio may be incorrect #UCOMMENT ;------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 57 1 0., 0., 0. 25 1 0.5, 0.5, 0.5 8 1 0., 0.5, 0.5 8 1 0.5, 0., 0.5 8 1 0.5, 0.5, 0. #S 57 LaNiO3_cubic #UCELL 3.856 3.856 3.856 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LaNiO3_cubic #UCOMMENT ; Resulted material density=6.037g/cm3 deviates from declared=6.037g/cm3 by 0%; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=221 Pm-3m, Density=7.232g/cm3, Z=1 #UCOMMENT ; Syngony=Cubic (1); #UCOMMENT ; Submitted by Arturas Vailionis #UCOMMENT ; Stanford University #UCOMMENT ; NOTE: see also an orthorhombic version with code=LaNiO3 #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 57 1 0.5000, 0.5000, 0.5000 28 1 0.0000, 0.0000, 0.0000 8 1 0.5000, 0.0000, 0.0000 8 1 0.0000, 0.5000, 0.0000 8 1 0.0000, 0.0000, 0.5000 #S 57 LaNiO3_cubic #UCELL 3.856 3.856 3.856 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LaNiO3_cubic #UCOMMENT ; Resulted material density=6.037g/cm3 deviates from declared=6.037g/cm3 by 0%; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=221 Pm-3m, Density=7.232g/cm3, Z=1 #UCOMMENT ; Syngony=Cubic (1); #UCOMMENT ; Submitted by Arturas Vailionis #UCOMMENT ; Stanford University #UCOMMENT ; NOTE: see also an orthorhombic version with code=LaNiO3 #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 57 1 0.5000, 0.5000, 0.5000 28 1 0.0000, 0.0000, 0.0000 8 1 0.5000, 0.0000, 0.0000 8 1 0.0000, 0.5000, 0.0000 8 1 0.0000, 0.0000, 0.5000 #S 82 Lead #UCELL 4.9508 4.9508 4.9508 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Lead #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Lead (Pb) crystal -- structure type: fcc, structure type: Fm-3m, space group #225 #UCOMMENT ; density = 11.4 g/cm3 #UCOMMENT ; --------------- #UCOMMENT ; Data by Elisa Bonnini, CNR #UCOMMENT ; and Claudio Ferrari, CNR #N 5 #L AtomicNumber Fraction X Y Z 82 1 0., 0., 0. 82 1 0.5, 0.5, 0. 82 1 0.5, 0., 0.5 82 1 0., 0.5, 0.5 #S 3 Li2B4O7 #UCELL 9.475 9.475 10.283 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Li2B4O7 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Lithium Tetraborate [Li(2)B(4)O(7)] - symmetry: I41CD, space group #110 #UCOMMENT ; #UCOMMENT ; Submitted 01/2012 by Alexey BOSAK, ESRF #UCOMMENT ; ------------------------------------------------------- #UCOMMENT ; #LTB #N 5 #L AtomicNumber Fraction X Y Z 3 1 0.35170, 0.33530, 0.35190 3 1 0.66470, 0.85170, 0.60190 3 1 0.14830, 0.16470, 0.85190 3 1 0.83530, 0.64830, 0.10190 3 1 0.64830, 0.33530, 0.85190 3 1 0.33530, 0.85170, 0.10190 3 1 0.85170, 0.16470, 0.35190 3 1 0.16470, 0.64830, 0.60190 3 1 0.85170, 0.83530, 0.85190 3 1 0.16470, 0.35170, 0.10190 3 1 0.64830, 0.66470, 0.35190 3 1 0.33530, 0.14830, 0.60190 3 1 0.14830, 0.83530, 0.35190 3 1 0.83530, 0.35170, 0.60190 3 1 0.35170, 0.66470, 0.85190 3 1 0.66470, 0.14830, 0.10190 5 1 0.08616, 0.33181, 0.45060 5 1 0.05370, 0.11260, 0.58210 5 1 0.66819, 0.58616, 0.70060 5 1 0.41384, 0.16819, 0.95060 5 1 0.83181, 0.91384, 0.20060 5 1 0.91384, 0.33181, 0.95060 5 1 0.33181, 0.58616, 0.20060 5 1 0.58616, 0.16819, 0.45060 5 1 0.16819, 0.91384, 0.70060 5 1 0.88740, 0.55370, 0.83210 5 1 0.44630, 0.38740, 0.08210 5 1 0.61260, 0.94630, 0.33210 5 1 0.94630, 0.11260, 0.08210 5 1 0.11260, 0.55370, 0.33210 5 1 0.55370, 0.38740, 0.58210 5 1 0.38740, 0.94630, 0.83210 5 1 0.58616, 0.83181, 0.95060 5 1 0.16819, 0.08616, 0.20060 5 1 0.91384, 0.66819, 0.45060 5 1 0.33181, 0.41384, 0.70060 5 1 0.41384, 0.83181, 0.45060 5 1 0.83181, 0.08616, 0.70060 5 1 0.08616, 0.66819, 0.95060 5 1 0.66819, 0.41384, 0.20060 5 1 0.55370, 0.61260, 0.08210 5 1 0.38740, 0.05370, 0.33210 5 1 0.94630, 0.88740, 0.58210 5 1 0.11260, 0.44630, 0.83210 5 1 0.44630, 0.61260, 0.58210 5 1 0.61260, 0.05370, 0.83210 5 1 0.05370, 0.88740, 0.08210 5 1 0.88740, 0.44630, 0.33210 8 1 0.13720, 0.21830, 0.51510 8 1 0.17760, 0.43280, 0.40590 8 1 0.94316, 0.34380, 0.43090 8 1 0.00000, 0.00000, 0.50000 8 1 0.78170, 0.63720, 0.76510 8 1 0.36280, 0.28170, 0.01510 8 1 0.71830, 0.86280, 0.26510 8 1 0.86280, 0.21830, 0.01510 8 1 0.21830, 0.63720, 0.26510 8 1 0.63720, 0.28170, 0.51510 8 1 0.28170, 0.86280, 0.76510 8 1 0.56720, 0.67760, 0.65590 8 1 0.32240, 0.06720, 0.90590 8 1 0.93280, 0.82240, 0.15590 8 1 0.82240, 0.43280, 0.90590 8 1 0.43280, 0.67760, 0.15590 8 1 0.67760, 0.06720, 0.40590 8 1 0.06720, 0.82240, 0.65590 8 1 0.65620, 0.44316, 0.68090 8 1 0.55684, 0.15620, 0.93090 8 1 0.84380, 0.05684, 0.18090 8 1 0.05684, 0.34380, 0.93090 8 1 0.34380, 0.44316, 0.18090 8 1 0.44316, 0.15620, 0.43090 8 1 0.15620, 0.05684, 0.68090 8 1 0.00000, 0.50000, 0.75000 8 1 0.50000, 0.50000, 0.00000 8 1 0.50000, 0.00000, 0.25000 8 1 0.00000, 0.00000, 0.00000 8 1 0.00000, 0.50000, 0.25000 8 1 0.50000, 0.50000, 0.50000 8 1 0.50000, 0.00000, 0.75000 8 1 0.63720, 0.71830, 0.01510 8 1 0.28170, 0.13720, 0.26510 8 1 0.86280, 0.78170, 0.51510 8 1 0.21830, 0.36280, 0.76510 8 1 0.36280, 0.71830, 0.51510 8 1 0.71830, 0.13720, 0.76510 8 1 0.13720, 0.78170, 0.01510 8 1 0.78170, 0.36280, 0.26510 8 1 0.67760, 0.93280, 0.90590 8 1 0.06720, 0.17760, 0.15590 8 1 0.82240, 0.56720, 0.40590 8 1 0.43280, 0.32240, 0.65590 8 1 0.32240, 0.93280, 0.40590 8 1 0.93280, 0.17760, 0.65590 8 1 0.17760, 0.56720, 0.90590 8 1 0.56720, 0.32240, 0.15590 8 1 0.44316, 0.84380, 0.93090 8 1 0.15620, 0.94316, 0.18090 8 1 0.05684, 0.65620, 0.43090 8 1 0.34380, 0.55684, 0.68090 8 1 0.55684, 0.84380, 0.43090 8 1 0.84380, 0.94316, 0.68090 8 1 0.94316, 0.65620, 0.93090 8 1 0.65620, 0.55684, 0.18090 #S 3 LiF #UCELL 4.0276 4.0276 4.0276 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LiF #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; LiF crystal -- structure type: RockSalt #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 3 1 0., 0., 0. 3 1 0.5, 0.5, 0. 3 1 0.5, 0., 0.5 3 1 0., 0.5, 0.5 9 1 0.5 , 0., 0. 9 1 0., 0.5, 0. 9 1 0., 0., 0.5 9 1 0.5, 0.5, 0.5 #S 3 LiH #UCELL 4.09 4.09 4.09 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LiH #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; LiH crystal -- structure type: RockSalt #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 3 1 0., 0., 0. 3 1 0.5, 0.5, 0. 3 1 0.5, 0., 0.5 3 1 0., 0.5, 0.5 1 1 0.5 , 0., 0. 1 1 0., 0.5, 0. 1 1 0., 0., 0.5 1 1 0.5, 0.5, 0.5 #S 3 LiNbO3 #UCELL 5.14829 5.14829 13.8631 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LiNbO3 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; _ #UCOMMENT ; LiNbO3 - symmetry: R3c:H (No 161:H), (Z=6) #UCOMMENT ; Corrected one oxygen site on 2016/05/19 due to #UCOMMENT ; Dr. Franois-Xavier Darras, CEA/LETI #UCOMMENT ;----------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 3 1 .0000, .0000, .2829 3 1 .0000, .0000, .7829 3 1 .6667, .3333, .6162 3 1 .6667, .3333, .1162 3 1 .3333, .6667, .9496 3 1 .3333, .6667, .4496 41 1 .0000, .0000, .0000 41 1 .0000, .0000, .5000 41 1 .6667, .3333, .3333 41 1 .6667, .3333, .8333 41 1 .3333, .6667, .6667 41 1 .3333, .6667, .1667 8 1 .0492, .3446, .0647 8 1 .6554, .7046, .0647 8 1 .2954, .9508, .0647 8 1 .6554, .9508, .5647 8 1 .0492, .7046, .5647 8 1 .2954, .3446, .5647 8 1 .7159, .6779, .3980 8 1 .3221, .0379, .3980 8 1 .9621, .2841, .3980 8 1 .3221, .2841, .8980 8 1 .7159, .0379, .8980 8 1 .9621, .6779, .8980 8 1 .3825, .0113, .7314 8 1 .9887, .3713, .7314 8 1 .6287, .6175, .7314 8 1 .9887, .6175, .2314 8 1 .3825, .3713, .2314 8 1 .6287, .0113, .2314 #S 3 LiTaO3 #UCELL 5.154 5.154 13.783 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LiTaO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; _ #UCOMMENT ; LiTaO3 - symmetry: R3c:H (No 161:H), (Z=6) #UCOMMENT ; Structure parameters obtained from: #UCOMMENT ; R.Hsu, E.N. Maslen, D. Du Boulay and N.Ishizawa, Acta cryst, B53, p420-428 (1997) #UCOMMENT ; Submitted by Steven Huband, University of Warwick #UCOMMENT ;----------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 3 1 .0000, .0000, .2808 3 1 .0000, .0000, .7808 3 1 .6667, .3333, .6141 3 1 .6667, .3333, .1141 3 1 .3333, .6667, .9475 3 1 .3333, .6667, .4475 73 1 .0000, .0000, .0009 73 1 .0000, .0000, .5009 73 1 .6667, .3333, .3342 73 1 .6667, .3333, .8342 73 1 .3333, .6667, .6676 73 1 .3333, .6667, .1676 8 1 .0495, .3434, .0698 8 1 .6566, .7061, .0698 8 1 .2939, .9505, .0698 8 1 .6566, .9505, .5698 8 1 .0495, .7061, .5698 8 1 .2939, .3434, .5698 8 1 .7161, .6767, .4031 8 1 .3233, .0394, .4031 8 1 .9606, .2839, .4031 8 1 .3233, .2839, .9031 8 1 .7161, .0394, .9031 8 1 .9606, .6767, .9031 8 1 .3828, .0100, .7365 8 1 .9900, .3728, .7365 8 1 .6272, .6172, .7365 8 1 .9900, .6172, .2365 8 1 .3828, .3728, .2365 8 1 .6272, .0100, .2365 #S 57 LSAT_cubic ;(LaAlO3)0.3(Sr2TaAlO3)0.7 #UCELL 7.72 7.72 7.72 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LSAT_cubic ;(LaAlO3)0.3(Sr2TaAlO3)0.7 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; _ #UCOMMENT ; Al0.633 La0.288 O3 Sr0.712 Ta0.357 - symmetry: Pn-3m:2 (No #224), (Z=2) #UCOMMENT ; LSAT is (LaAlO3)0.3(Sr2TaAlO3)0.7 -- see https://en.wikipedia.org/wiki/LSAT_%28oxide%29 #UCOMMENT ; Submitted by Ryan Need, University of California, Santa Barbara #UCOMMENT ;----------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 57 0.288 .2500, .2500, .2500 57 0.288 .2500, .2500, .7500 57 0.288 .2500, .7500, .2500 57 0.288 .2500, .7500, .7500 57 0.288 .7500, .2500, .2500 57 0.288 .7500, .2500, .7500 57 0.288 .7500, .7500, .2500 57 0.288 .7500, .7500, .7500 38 0.712 .2500, .2500, .2500 38 0.712 .2500, .2500, .7500 38 0.712 .2500, .7500, .2500 38 0.712 .2500, .7500, .7500 38 0.712 .7500, .2500, .2500 38 0.712 .7500, .2500, .7500 38 0.712 .7500, .7500, .2500 38 0.712 .7500, .7500, .7500 73 0.357 .0000, .0000, .0000 73 0.357 .0000, .0000, .5000 73 0.357 .0000, .5000, .0000 73 0.357 .0000, .5000, .5000 73 0.357 .5000, .0000, .0000 73 0.357 .5000, .0000, .5000 73 0.357 .5000, .5000, .0000 73 0.357 .5000, .5000, .5000 13 0.643 .0000, .0000, .0000 13 0.643 .0000, .0000, .5000 13 0.643 .0000, .5000, .0000 13 0.643 .0000, .5000, .5000 13 0.643 .5000, .0000, .0000 13 0.643 .5000, .0000, .5000 13 0.643 .5000, .5000, .0000 13 0.643 .5000, .5000, .5000 8 0.5 .0000, .2500, .2500 8 0.5 .0000, .2500, .7500 8 0.5 .0000, .7500, .2500 8 0.5 .0000, .7500, .7500 8 0.5 .2500, .0000, .2500 8 0.5 .2500, .0000, .7500 8 0.5 .2500, .2500, .0000 8 0.5 .2500, .2500, .5000 8 0.5 .2500, .5000, .2500 8 0.5 .2500, .5000, .7500 8 0.5 .2500, .7500, .0000 8 0.5 .2500, .7500, .5000 8 0.5 .5000, .2500, .2500 8 0.5 .5000, .2500, .7500 8 0.5 .5000, .7500, .2500 8 0.5 .5000, .7500, .7500 8 0.5 .7500, .0000, .2500 8 0.5 .7500, .0000, .7500 8 0.5 .7500, .2500, .0000 8 0.5 .7500, .2500, .5000 8 0.5 .7500, .5000, .2500 8 0.5 .7500, .5000, .7500 8 0.5 .7500, .7500, .0000 8 0.5 .7500, .7500, .5000 8 0.5 .0000, .0000, .2460 8 0.5 .0000, .0000, .7540 8 0.5 .0000, .2460, .0000 8 0.5 .0000, .2540, .5000 8 0.5 .0000, .5000, .2540 8 0.5 .0000, .5000, .7460 8 0.5 .0000, .7460, .5000 8 0.5 .0000, .7540, .0000 8 0.5 .2460, .0000, .0000 8 0.5 .2460, .5000, .5000 8 0.5 .2540, .0000, .5000 8 0.5 .2540, .5000, .0000 8 0.5 .5000, .0000, .2540 8 0.5 .5000, .0000, .7460 8 0.5 .5000, .2460, .5000 8 0.5 .5000, .2540, .0000 8 0.5 .5000, .5000, .2460 8 0.5 .5000, .5000, .7540 8 0.5 .5000, .7460, .0000 8 0.5 .5000, .7540, .5000 8 0.5 .7460, .0000, .5000 8 0.5 .7460, .5000, .0000 8 0.5 .7540, .0000, .0000 8 0.5 .7540, .5000, .5000 #S 57 LSAT_tetragonal ;(LaAlO3)0.3(Sr2TaAlO3)0.7 #UCELL 5.4682 5.4682 7.729 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LSAT_tetragonal ;(LaAlO3)0.3(Sr2TaAlO3)0.7 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; _ #UCOMMENT ; Al0.648 La0.272 O3 Sr0.728 Ta0.352 - symmetry: I-4:1 (No #82), (Z=2) #UCOMMENT ; LSAT is (LaAlO3)0.3(Sr2TaAlO3)0.7 -- see https://en.wikipedia.org/wiki/LSAT_%28oxide%29 #UCOMMENT ; Submitted by Ryan Need, University of California, Santa Barbara #UCOMMENT ;----------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 57 0.272 .0000, .5000, .2500 57 0.272 .0000, .5000, .7500 57 0.272 .5000, .0000, .2500 57 0.272 .5000, .0000, .7500 38 0.728 .0000, .5000, .2500 38 0.728 .0000, .5000, .7500 38 0.728 .5000, .0000, .2500 38 0.728 .5000, .0000, .7500 73 0.352 .0000, .0000, .0000 73 0.352 .0000, .0000, .5000 73 0.352 .5000, .5000, .0000 73 0.352 .5000, .5000, .5000 13 0.648 .0000, .0000, .0000 13 0.648 .0000, .0000, .5000 13 0.648 .5000, .5000, .0000 13 0.648 .5000, .5000, .5000 8 1 .0000, .0000, .2477 8 1 .0000, .0000, .7523 8 1 .2473, .2476, .9964 8 1 .2476, .7524, .0036 8 1 .2524, .7473, .5036 8 1 .2527, .2524, .4964 8 1 .5000, .5000, .2523 8 1 .5000, .5000, .7477 8 1 .7473, .7476, .4964 8 1 .7476, .2527, .5036 8 1 .7524, .2473, .0036 8 1 .7527, .7524, .9964 #S 71 Lu2O3cub #UCELL 10.358 10.358 10.358 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Lu2O3cub #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;=========================================================== #UCOMMENT ; Bixbyite cubic Lu2O3 #UCOMMENT ; - symmetry: Ia3- (cubic), space group #206, Z=16, #UCOMMENT ; - analogous to cubic Mn2O3 and Pr2O3 #UCOMMENT ; ------------------------------------------------------- #UCOMMENT ; Data by Vladimir Kaganer, Paul-Drude-Institut #UCOMMENT ; source: J. Alloys Compd. (2003) 351, 31-34 #UCOMMENT ; (ab initio calculation, Pearson's Crystal Data) #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/d5_3.html #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 71 1 0.2500, 0.2500, 0.2500 71 1 0.7500, 0.2500, 0.2500 71 1 0.2500, 0.7500, 0.2500 71 1 0.2500, 0.2500, 0.7500 71 1 0.9665, 0.0000, 0.2500 71 1 0.0335, 0.5000, 0.2500 71 1 0.2500, 0.9665, 0.0000 71 1 0.2500, 0.0335, 0.5000 71 1 0.0000, 0.2500, 0.9665 71 1 0.5000, 0.2500, 0.0335 71 1 0.0335, 0.0000, 0.7500 71 1 0.9665, 0.5000, 0.7500 71 1 0.7500, 0.0335, 0.0000 71 1 0.7500, 0.9665, 0.5000 71 1 0.0000, 0.7500, 0.0335 71 1 0.5000, 0.7500, 0.9665 71 1 0.7500, 0.7500, 0.7500 71 1 0.2500, 0.7500, 0.7500 71 1 0.7500, 0.2500, 0.7500 71 1 0.7500, 0.7500, 0.2500 71 1 0.4665, 0.5000, 0.7500 71 1 0.5335, 0.0000, 0.7500 71 1 0.7500, 0.4665, 0.5000 71 1 0.7500, 0.5335, 0.0000 71 1 0.5000, 0.7500, 0.4665 71 1 0.0000, 0.7500, 0.5335 71 1 0.5335, 0.5000, 0.2500 71 1 0.4665, 0.0000, 0.2500 71 1 0.2500, 0.5335, 0.5000 71 1 0.2500, 0.4665, 0.0000 71 1 0.5000, 0.2500, 0.5335 71 1 0.0000, 0.2500, 0.4665 8 1 0.3914, 0.1526, 0.3802 8 1 0.1086, 0.8474, 0.8802 8 1 0.1086, 0.1526, 0.6198 8 1 0.8914, 0.3474, 0.6198 8 1 0.3802, 0.3914, 0.1526 8 1 0.8802, 0.1086, 0.8474 8 1 0.6198, 0.1086, 0.1526 8 1 0.6198, 0.8914, 0.3474 8 1 0.1526, 0.3802, 0.3914 8 1 0.8474, 0.8802, 0.1086 8 1 0.1526, 0.6198, 0.1086 8 1 0.3474, 0.6198, 0.8914 8 1 0.6086, 0.8474, 0.6198 8 1 0.8914, 0.1526, 0.1198 8 1 0.8914, 0.8474, 0.3802 8 1 0.1086, 0.6526, 0.3802 8 1 0.6198, 0.6086, 0.8474 8 1 0.1198, 0.8914, 0.1526 8 1 0.3802, 0.8914, 0.8474 8 1 0.3802, 0.1086, 0.6526 8 1 0.8474, 0.6198, 0.6086 8 1 0.1526, 0.1198, 0.8914 8 1 0.8474, 0.3802, 0.8914 8 1 0.6526, 0.3802, 0.1086 8 1 0.8914, 0.6526, 0.8802 8 1 0.6086, 0.3474, 0.3802 8 1 0.6086, 0.6526, 0.1198 8 1 0.3914, 0.8474, 0.1198 8 1 0.8802, 0.8914, 0.6526 8 1 0.3802, 0.6086, 0.3474 8 1 0.1198, 0.6086, 0.6526 8 1 0.1198, 0.3914, 0.8474 8 1 0.6526, 0.8802, 0.8914 8 1 0.3474, 0.3802, 0.6086 8 1 0.6526, 0.1198, 0.6086 8 1 0.8474, 0.1198, 0.3914 8 1 0.1086, 0.3474, 0.1198 8 1 0.3914, 0.6526, 0.6198 8 1 0.3914, 0.3474, 0.8802 8 1 0.6086, 0.1526, 0.8802 8 1 0.1198, 0.1086, 0.3474 8 1 0.6198, 0.3914, 0.6526 8 1 0.8802, 0.3914, 0.3474 8 1 0.8802, 0.6086, 0.1526 8 1 0.3474, 0.1198, 0.1086 8 1 0.6526, 0.6198, 0.3914 8 1 0.3474, 0.8802, 0.3914 8 1 0.1526, 0.8802, 0.6086 #S 71 LuPtBi #UCELL 6.57 6.57 6.57 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=LuPtBi #UCOMMENT ; Resulted material density=7.706g/cm3 deviates from declared=7.705g/cm3 by 0% #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; LuPtBi #UCOMMENT ; Source: K. A. Gschneidner, J. C. G. Bunzli, and V. K. Pecharsky, #UCOMMENT ; Handbook on the Physics and Chemistry of Rare Earths #UCOMMENT ; Elsevier, New York, 2007, Vol. 36 #UCOMMENT ; ------------------------------------------------------------------------- #UCOMMENT ; Symmetry group=216 F-43m, Density=13.56g/cm3, Z=4 #UCOMMENT ; Syngony=Cubic (1) #UCOMMENT ; Submitted by Hadass Inbar #UCOMMENT ; IP=128.111.61.35 (host=128-111-61-35.vpn.ucsb.edu) #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 71 1 0.0000, 0.0000, 0.0000 71 1 0.0000, 0.5000, 0.5000 71 1 0.5000, 0.0000, 0.5000 71 1 0.5000, 0.5000, 0.0000 83 1 0.0000, 0.0000, 0.5000 83 1 0.0000, 0.5000, 0.0000 83 1 0.5000, 0.0000, 0.0000 83 1 0.5000, 0.5000, 0.5000 78 1 0.2500, 0.2500, 0.2500 78 1 0.2500, 0.7500, 0.7500 78 1 0.7500, 0.7500, 0.2500 78 1 0.7500, 0.2500, 0.7500 #S 12 MgAl2O4 #UCELL 8.0833 8.0833 8.0833 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=MgAl2O4 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Magnesium Aluminate Spinel, MgAl2O4, -- structure type: Fd-3mZ, space group #227:2, (Z=8) #UCOMMENT ; Source: PDF # 01-074-1132 21-1152, Powder Pattern of ICSD Coll.Code: 26845 #UCOMMENT ; Published by Fischer, P. in Zeitschrift fuer Kristallographie, Kristallgeometrie, Kristallphysik, Kristallchemie (-144,1977) (1967) 124, p275-p302 #UCOMMENT ; Title: "Neutronenbeugungsuntersuchung der Strukturen von Mg Al2 O4 und Zn Al2 O4 Spinellen, in Abhaengigkeit von der Vorgeschichte" #UCOMMENT ; Submitted by Anna Kossoy, LANL October 1, 2010. #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 12 0.27 .1250, .1250, .1250 12 0.27 .1250, .6250, .6250 12 0.27 .6250, .6250, .1250 12 0.27 .6250, .1250, .6250 12 0.27 .8750, .8750, .8750 12 0.27 .8750, .3750, .3750 12 0.27 .3750, .3750, .8750 12 0.27 .3750, .8750, .3750 13 1 .5000, .5000, .5000 13 1 .5000, .0000, .0000 13 1 .0000, .0000, .5000 13 1 .0000, .5000, .0000 13 1 .5000, .7500, .7500 13 1 .5000, .2500, .2500 13 1 .0000, .2500, .7500 13 1 .0000, .7500, .2500 13 1 .7500, .5000, .7500 13 1 .7500, .0000, .2500 13 1 .2500, .0000, .7500 13 1 .2500, .5000, .2500 13 1 .7500, .7500, .5000 13 1 .7500, .2500, .0000 13 1 .2500, .2500, .5000 13 1 .2500, .7500, .0000 8 1 .2623, .2623, .2623 8 1 .2623, .7623, .7623 8 1 .7623, .7623, .2623 8 1 .7623, .2623, .7623 8 1 .2623, .9877, .9877 8 1 .2623, .4877, .4877 8 1 .7623, .4877, .9877 8 1 .7623, .9877, .4877 8 1 .7377, .7377, .7377 8 1 .7377, .2377, .2377 8 1 .2377, .2377, .7377 8 1 .2377, .7377, .2377 8 1 .7377, .0123, .0123 8 1 .7377, .5123, .5123 8 1 .2377, .5123, .0123 8 1 .2377, .0123, .5123 8 1 .9877, .2623, .9877 8 1 .9877, .7623, .4877 8 1 .4877, .7623, .9877 8 1 .4877, .2623, .4877 8 1 .9877, .9877, .2623 8 1 .9877, .4877, .7623 8 1 .4877, .4877, .2623 8 1 .4877, .9877, .7623 8 1 .0123, .7377, .0123 8 1 .0123, .2377, .5123 8 1 .5123, .2377, .0123 8 1 .5123, .7377, .5123 8 1 .0123, .0123, .7377 8 1 .0123, .5123, .2377 8 1 .5123, .5123, .7377 8 1 .5123, .0123, .2377 #S 12 MgO #UCELL 4.212 4.212 4.212 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=MgO #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Magnesium oxide (MgO) crystal -- structure type: Fm-3m, space group #225, #UCOMMENT ; Source: #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/sc.html #UCOMMENT ; http://www.espi-metals.com/tech/magnesiumoxide.pdf #UCOMMENT ; Submitted by Dr. M. Abes, Dunham University #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 12 1 0.0, 0.0, 0.0 12 1 0.0, 0.5, 0.5 12 1 0.5, 0.0, 0.5 12 1 0.5, 0.5, 0.0 8 1 0.5, 0.5, 0.5 8 1 0.5, 0.0, 0.0 8 1 0.0, 0.5, 0.0 8 1 0.0, 0.0, 0.5 #S 19 Mica #UCELL 5.189 8.995 20.097 90 95.18 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Mica #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Mica (Muscovite) [K Al3 Si3 O12 H2] Symmetry: C2/c (Z=4) #UCOMMENT ;Structure: Monoclinic #UCOMMENT ;The muscovite or mica is composed by K Al Si O and H atoms in 10 #UCOMMENT ;different sites making 13 independent element-sites. It belongs #UCOMMENT ;to the monoclinic system [DABAX]. #UCOMMENT ; See more on Mica structure at: #UCOMMENT ; http://www.geo.arizona.edu/AMS/amcsd.php #UCOMMENT ; -- select there the "Muscovite" structure -- there are plenty of #UCOMMENT ; variations which mainly differ by some inclusions/substitutions!!! #UCOMMENT ;------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 19 1 0.0000, 0.1016, 0.2500 19 1 0.5000, 0.6016, 0.2500 19 1 -0.0000, -0.1016, -0.2500 19 1 -0.5000, -0.6016, -0.2500 13 1 0.2484, 0.0871, 0.0016 13 1 0.2484, -0.0871, 0.5016 13 1 0.7484, 0.5871, 0.0016 13 1 0.7484, 0.4129, 0.5016 13 1 -0.2484, -0.0871, -0.0016 13 1 -0.2484, 0.0871, -0.5016 13 1 -0.7484, -0.5871, -0.0016 13 1 -0.7484, -0.4129, -0.5016 14 0.75 0.4625, 0.9242, 0.1372 14 0.75 0.4625, -0.9242, 0.6372 14 0.75 0.9625, 0.4242, 0.1372 14 0.75 0.9625, -0.4242, 0.6372 14 0.75 -0.4625, -0.9242, -0.1372 14 0.75 -0.4625, 0.9242, -0.6372 14 0.75 -0.9625, -0.4242, -0.1372 14 0.75 -0.9625, 0.4242, -0.6372 14 0.75 0.4593, 0.2550, 0.1365 14 0.75 0.4593, -0.2550, 0.6365 14 0.75 0.9593, 0.7550, 0.1365 14 0.75 0.9593, 0.2450, 0.6365 14 0.75 -0.4593, -0.2550, -0.1365 14 0.75 -0.4593, 0.2550, -0.6365 14 0.75 -0.9593, -0.7550, -0.1365 14 0.75 -0.9593, -0.2450, -0.6365 13 0.25 0.4625, 0.9242, 0.1372 13 0.25 0.4625, -0.9242, 0.6372 13 0.25 0.9625, 0.4242, 0.1372 13 0.25 0.9625, -0.4242, 0.6372 13 0.25 -0.4625, -0.9242, -0.1372 13 0.25 -0.4625, 0.9242, -0.6372 13 0.25 -0.9625, -0.4242, -0.1372 13 0.25 -0.9625, 0.4242, -0.6372 13 0.25 0.4593, 0.2550, 0.1365 13 0.25 0.4593, -0.2550, 0.6365 13 0.25 0.9593, 0.7550, 0.1365 13 0.25 0.9593, 0.2450, 0.6365 13 0.25 -0.4593, -0.2550, -0.1365 13 0.25 -0.4593, 0.2550, -0.6365 13 0.25 -0.9593, -0.7550, -0.1365 13 0.25 -0.9593, -0.2450, -0.6365 8 1 0.2629, 0.3713, 0.1674 8 1 0.2629, -0.3713, 0.6674 8 1 0.7629, 0.8713, 0.1674 8 1 0.7629, 0.1287, 0.6674 8 1 -0.2629, -0.3713, -0.1674 8 1 -0.2629, 0.3713, -0.6674 8 1 -0.7629, -0.8713, -0.1674 8 1 -0.7629, -0.1287, -0.6674 8 1 0.2450, 0.8020, 0.1620 8 1 0.2450, -0.8020, 0.6620 8 1 0.7450, 0.3020, 0.1620 8 1 0.7450, -0.3020, 0.6620 8 1 -0.2450, -0.8020, -0.1620 8 1 -0.2450, 0.8020, -0.6620 8 1 -0.7450, -0.3020, -0.1620 8 1 -0.7450, 0.3020, -0.6620 8 1 0.4080, 0.0960, 0.1680 8 1 0.4080, -0.0960, 0.6680 8 1 0.9080, 0.5960, 0.1680 8 1 0.9080, 0.4040, 0.6680 8 1 -0.4080, -0.0960 -0.1680 8 1 -0.4080, 0.0960 -0.6680 8 1 -0.9080, -0.5960 -0.1680 8 1 -0.9080, -0.4040 -0.6680 8 1 0.4650, 0.9450 0.0527 8 1 0.4650, -0.9450 0.5527 8 1 0.9650, 0.4450 0.0527 8 1 0.9650, -0.4450 0.5527 8 1 -0.4650, -0.9450 -0.0527 8 1 -0.4650, 0.9450 -0.5527 8 1 -0.9650, -0.4450 -0.0527 8 1 -0.9650, 0.4450 -0.5527 8 1 0.4250, 0.2600 0.0542 8 1 0.4250, -0.2600 0.5542 8 1 0.9250, 0.7600 0.0542 8 1 0.9250, 0.2400 0.5542 8 1 -0.4250, -0.2600 -0.0542 8 1 -0.4250, 0.2600 -0.5542 8 1 -0.9250, -0.7600 -0.0542 8 1 -0.9250, -0.2400 -0.5542 8 1 0.4530, 0.5580, 0.0520 8 1 0.4530, -0.5580, 0.5520 8 1 0.9530, 0.0580, 0.0520 8 1 0.9530, -0.0580, 0.5520 8 1 -0.4530, -0.5580, -0.0520 8 1 -0.4530, 0.5580, -0.5520 8 1 -0.9530, -0.0580, -0.0520 8 1 -0.9530, 0.0580, -0.5520 1 1 0.4530, 0.5580, 0.0520 1 1 0.4530, -0.5580, 0.5520 1 1 0.9530, 0.0580, 0.0520 1 1 0.9530, -0.0580, 0.5520 1 1 -0.4530, -0.5580, -0.0520 1 1 -0.4530, 0.5580, -0.5520 1 1 -0.9530, -0.0580, -0.0520 1 1 -0.9530, 0.0580, -0.5520 #S 25 MnAs #UCELL 3.725 3.725 5.713 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=MnAs #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; MnAs crystal: data by Dillip Kumar Satapathy, Paul-Drude-Institut #UCOMMENT ; 07/2003: #UCOMMENT ; MnAs has NiAs-type lattice structure (space group #194 P6_3/mmc-D_{6h}^4) #UCOMMENT ; with 2 atoms of each type in the unit cell. This is a ferromagnetic metal #UCOMMENT ; having Tc =318 K. Above Tc it undergoes a phase transition to paramagnetic #UCOMMENT ; state involving also a structural change to a hexagonal MnP-type lattice #UCOMMENT ; structure (space group Pnma) with 2% volume reduction. #UCOMMENT ; A further structural phase transition back to the NiAs-type phase is #UCOMMENT ; observed at 398 K and it remains as paramagnetic. #UCOMMENT ; #UCOMMENT ; Another source: http://cst-www.nrl.navy.mil/lattice/struk/b8_1.html #UCOMMENT ; #UCOMMENT ; These data below are for the NiAs-type MnAs structure below Tc. #UCOMMENT ; ------------ #N 5 #L AtomicNumber Fraction X Y Z 25 1 0.0000, 0.0000, 0.0000 25 1 0.0000, 0.0000, 0.5000 33 1 0.3333, 0.6667, 0.2500 33 1 0.6667, 0.3333, 0.7500 #S 42 Molybdenite #UCELL 3.161 3.161 12.295 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Molybdenite #UCOMMENT ; Resulted material density=5.961g/cm3 deviates from declared=5.880g/cm3 by 1%; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=194 P63/mmc, Density=5.06g/cm3, Z=2 #UCOMMENT ; Syngony=Hexagonal/Trigonal (2) #UCOMMENT ; Submitted by Alexander Gerlach #UCOMMENT ; Source: Acta Crystallographica B39 (1983) 404-407 #UCOMMENT ; See also: https://en.wikipedia.org/wiki/Molybdenite #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 42 1 0.3333, 0.6667, 0.2500 42 1 0.6666, 0.3333, 0.7500 16 1 0.3333, 0.6667, 0.6275 16 1 0.6666, 0.3333, 0.1275 16 1 0.6666, 0.3333, 0.3725 16 1 0.3333, 0.6667, 0.8725 #S 11 NaCl #UCELL 5.63978 5.63978 5.63978 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=NaCl #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; NaCl crystal -- structure type: RockSalt #UCOMMENT ; ------------ #N 5 #L AtomicNumber Fraction X Y Z 11 1 0., 0., 0. 11 1 0.5, 0.5, 0. 11 1 0.5, 0., 0.5 11 1 0., 0.5, 0.5 17 1 0.5 , 0., 0. 17 1 0., 0.5, 0. 17 1 0., 0., 0.5 17 1 0.5, 0.5, 0.5 #S 11 NaOsO3 #UCELL 5.3927 7.60385 5.3507 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=NaOsO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; NaOsO3 crystal -- structure type: Pnma, space group #62, Pnma (Orthorhombic), Z=4 #UCOMMENT ; Source: #UCOMMENT ; Phys. Rev. Lett. 108, 257209 (2012) (supp. material) #UCOMMENT ; http://dx.doi.org/10.1103/PhysRevLett.108.257209 #UCOMMENT ; Submitted by Valerio Scagnoli, Paul Scherrer Institut #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 11 1 0.0255, 0.2500, 0.9964 11 1 0.4745, 0.7500, 0.4964 11 1 0.9745, 0.7500, 0.0036 11 1 0.5255, 0.2500, 0.5036 8 1 0.4915, 0.2500, 0.0731 8 1 0.0085, 0.7500, 0.5731 8 1 0.5085, 0.7500, 0.9269 8 1 0.9915, 0.2500, 0.4269 8 1 0.2889, 0.0385, 0.7107 8 1 0.2111, 0.5385, 0.2107 8 1 0.2889, 0.4615, 0.7107 8 1 0.2111, 0.9615, 0.2107 8 1 0.7111, 0.9615, 0.2893 8 1 0.7889, 0.4615, 0.7893 8 1 0.7111, 0.5385, 0.2893 8 1 0.7889, 0.0385, 0.7893 76 1 0.0000, 0.0000, 0.5000 76 1 0.5000, 0.5000, 0.0000 76 1 0.0000, 0.5000, 0.5000 76 1 0.5000, 0.0000, 0.0000 #S 60 NdGaO3 #UCELL 5.4332 5.5034 7.7155 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=NdGaO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=062:cab Pbnm, Density=7.54g/cm3, Z=4 #UCOMMENT ; Syngony=Orthorhombic (5) #UCOMMENT ; Springer Materials: http://materials.springer.com/isp/crystallographic/docs/sd_1003113 #UCOMMENT ; Submitted by Kristoffer Kjaernes #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 60 1 0.0094, 0.4579, 0.2500 60 1 0.9906, 0.5421, 0.7500 60 1 0.5094, 0.0421, 0.7500 60 1 0.4906, 0.9579, 0.2500 31 1 0.0000, 0.0000, 0.0000 31 1 0.0000, 0.0000, 0.5000 31 1 0.5000, 0.5000, 0.0000 31 1 0.5000, 0.5000, 0.5000 8 1 0.2905, 0.2081, 0.0431 8 1 0.7095, 0.7919, 0.5431 8 1 0.7905, 0.2919, 0.9569 8 1 0.2095, 0.7081, 0.4569 8 1 0.7095, 0.7919, 0.9569 8 1 0.2905, 0.2081, 0.4569 8 1 0.2095, 0.7081, 0.0431 8 1 0.7905, 0.2919, 0.5431 8 1 0.5829, 0.5180, 0.2500 8 1 0.4171, 0.4820, 0.7500 8 1 0.0829, 0.9820, 0.7500 8 1 0.9171, 0.0180, 0.2500 #S 60 NdScO3 #UCELL 5.611 5.841 8.083 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=NdScO3 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=062:cab Pbnm, Density=5.95g/cm3, Z=4 #UCOMMENT ; Syngony=Orthorhombic (5) #UCOMMENT ; Submitted by C.A.J. de Hond, University of Twente #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 60 1 0.0149, 0.9440, 0.2500 60 1 0.5149, 0.5560, 0.7500 60 1 0.4851, 0.4440, 0.2500 60 1 0.9851, 0.0560, 0.7500 21 1 0.0000, 0.5000, 0.0000 21 1 0.5000, 0.0000, 0.0000 21 1 0.5000, 0.0000, 0.5000 21 1 0.0000, 0.5000, 0.5000 8 1 0.8900, 0.5425, 0.2500 8 1 0.3900, 0.9575, 0.7500 8 1 0.6100, 0.0425, 0.2500 8 1 0.1100, 0.4575, 0.7500 8 1 0.6975, 0.3016, 0.9420 8 1 0.1975, 0.1984, 0.0580 8 1 0.8025, 0.8016, 0.5580 8 1 0.3025, 0.6984, 0.4420 8 1 0.3025, 0.6984, 0.0580 8 1 0.8025, 0.8016, 0.9420 8 1 0.1975, 0.1984, 0.4420 8 1 0.6975, 0.3016, 0.5580 #S 28 Nickel #UCELL 3.5239 3.5239 3.5239 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Nickel #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Nickel crystal -- structure type: fcc #UCOMMENT ; --------------- #UCOMMENT ; Data by Samantha Warren, ESRF #N 5 #L AtomicNumber Fraction X Y Z 28 1 0., 0., 0. 28 1 0.5, 0.5, 0. 28 1 0.5, 0., 0.5 28 1 0., 0.5, 0.5 #S 52 Paratellurite #UCELL 4.81 4.81 7.613 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Paratellurite #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Paratellurite crystal (TeO2). Space group #96 (P43212), Z=4. #UCOMMENT ; Data submitted by Oleg Kondratiev, Moscow State University #UCOMMENT ; See also: #UCOMMENT ; http://www.mineralienatlas.de/lexikon/index.php/MineralData?mineral=Paratellurite&lang=en&language=english #UCOMMENT ; http://webmineral.com/data/Paratellurite.shtml #UCOMMENT ; http://en.wikipedia.org/wiki/Tellurium_dioxide #UCOMMENT ; Density: 5.670 g/cm3 (tetragonal) or 6.04 g/cm3 (orthorhombic). These data give 6.02 g/cm3 - same as webminerals.com. #UCOMMENT ; Attention: may exist in other forms too! For example, P41212 (#92) according to webminerals.com #UCOMMENT ; and orthorombic according to Wikipedia. #UCOMMENT ; ----------------- #N 5 #L AtomicNumber Fraction X Y Z 52 1 .0266, .0266, .0000 52 1 .9734, .9734, .5000 52 1 .4734, .5266, .7500 52 1 .5266, .4734, .2500 8 1 .2579, .1385, .1862 8 1 .7421, .8615, .6862 8 1 .3615, .7579, .9362 8 1 .6385, .2421, .4362 8 1 .2421, .6385, .5638 8 1 .7579, .3615, .0638 8 1 .1385, .2579, .8138 8 1 .8615, .7421, .3138 #S 82 PbMg.24Nb.47Ti.29O3 #UCELL 5.6951 5.6813 4.0138 90 90.136 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=PbMg.24Nb.47Ti.29O3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; PMN-0.29PT, structure type: monoclinic Cm, space group 8:b1 (C1m1), #UCOMMENT ; Source: A. Kumar Singh, D. Pandey, Phys. Rev. B67, 064102-6 (2003) #UCOMMENT ; Submitted by Ines Pommrich, DLR #UCOMMENT ; June 06, 2006 #UCOMMENT ; #UCOMMENT ;0.71[Pb(Mg1/3Nb2/3)O3]-0.29PbTiO3 #N 5 #L AtomicNumber Fraction X Y Z 82 1 .0000, .0000, .0000 82 1 .5000, .5000, .0000 22 0.29 .5251, .0000, .4982 22 0.29 .0251, .5000, .4982 41 0.473 .5251, .0000, .4982 41 0.473 .0251, .5000, .4982 12 0.236 .5251, .0000, .4982 12 0.236 .0251, .5000, .4982 8 1 .0410, .5000, .9880 8 1 .5410, .0000, .9880 8 1 .3172, .2674, .4810 8 1 .3172, .7326, .4810 8 1 .8172, .2326, .4810 8 1 .8172, .7674, .4810 #S 82 PbMg.24Nb.48Ti.28O3r #UCELL 4.0227 4.0227 4.0227 98.9 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=PbMg.24Nb.48Ti.28O3r #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; PMN-0.28PT, structure type: rhombohedral R3m, space group 160:R (R3m:R), #UCOMMENT ; Source: A. A. Levin, Appl. Phys. A 84 (1-2), 37-45 (2006) #UCOMMENT ; Submitted by Ines Pommrich, DLR #UCOMMENT ; November 16, 2006 #UCOMMENT ; NOTE: this group could also be described in 160:H settings - hard to comp. to prev.one #UCOMMENT ; #UCOMMENT ;0.72[Pb(Mg0.33Nb0.67)O3]-0.28PbTiO3 #UCOMMENT ; ----------------- #N 5 #L AtomicNumber Fraction X Y Z 82 1 .0000, .0000, .0000 22 0.28 .5290, .5290, .5290 41 0.48 .5290, .5290, .5290 12 0.24 .5290, .5290, .5290 8 1 .5444, .5444, .0350 8 1 .0350, .5444, .5444 8 1 .5444, .0350, .5444 #S 82 PbMg.25Nb.49Ti.26O3h #UCELL 5.6841 5.6841 6.98 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=PbMg.25Nb.49Ti.26O3h #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; PMN-0.26PT, structure type: hexagonal R3mH, space group 160:H (R3m:H), #UCOMMENT ; Source: A. Kumar Singh, D. Pandey, Phys. Rev. B67, 064102-4 (2003) #UCOMMENT ; Submitted by Ines Pommrich, DLR #UCOMMENT ; June 06, 2006 #UCOMMENT ; NOTE: this group could also be described in 160:R settings #UCOMMENT ; - hard to compare to the next one in the DB. #UCOMMENT ; #UCOMMENT ;0.74[Pb(Mg1/3Nb2/3)O3]-0.26PbTiO3 #N 5 #L AtomicNumber Fraction X Y Z 82 1 .0000, .0000, .5461 82 1 .3333, .6667, .8794 82 1 .6667, .3333, .2128 22 0.26 .0000, .0000, .0191 22 0.26 .3333, .6667, .6858 22 0.26 .6667, .3333, .3524 41 0.493 .0000, .0000, .0191 41 0.493 .3333, .6667, .6858 41 0.493 .6667, .3333, .3524 12 0.247 .0000, .0000, .0191 12 0.247 .3333, .6667, .6858 12 0.247 .6667, .3333, .3524 8 1 .1707, .3414, .8334 8 1 .1707, .8293, .8334 8 1 .3253, .1627, .1667 8 1 .5040, .0080, .5000 8 1 .5040, .4960, .5000 8 1 .6586, .8293, .8334 8 1 .8373, .1626, .1667 8 1 .8373, .6747, .1667 8 1 .9920, .4960, .5000 #S 82 PbMoO4 #UCELL 5.4312 5.4312 12.1065 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=PbMoO4 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ;PbMoO4 - symmetry: I4/a (No 88), (z=4) #UCOMMENT ;------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 82 1 0.000, 0.250, 0.625 82 1 0.000, 0.750, 0.375 82 1 0.500, 0.750, 0.125 82 1 0.500, 0.250, 0.875 42 1 0.000, 0.250, 0.125 42 1 0.000, 0.750, 0.875 42 1 0.500, 0.750, 0.625 42 1 0.500, 0.250, 0.375 8 1 0.2352, 0.1134, 0.0439 8 1 0.7648, 0.3866, 0.0439 8 1 0.6366, 0.4852, 0.2939 8 1 0.3634, 0.0148, 0.2939 8 1 0.7352, 0.6134, 0.5439 8 1 0.2648, 0.8866, 0.5439 8 1 0.1366, 0.9852, 0.7939 8 1 0.8634, 0.5148, 0.7939 8 1 0.2648, 0.3866, 0.4561 8 1 0.7352, 0.1134, 0.4561 8 1 0.8634, 0.0148, 0.2061 8 1 0.1366, 0.4852, 0.2061 8 1 0.7648, 0.8866, 0.9561 8 1 0.2352, 0.6134, 0.9561 8 1 0.3634, 0.5148, 0.7061 8 1 0.6366, 0.9852, 0.7061 #S 82 PbSe #UCELL 6.117 6.117 6.117 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=PbSe #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; PbSe crystal -- structure type: RockSalt #UCOMMENT ; Data by Eugen Wintersberger #UCOMMENT ; also: http://www.springerlink.com/content/gj28827278g50262/fulltext.pdf #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 82 1 0., 0., 0. 82 1 0.5, 0.5, 0. 82 1 0.5, 0., 0.5 82 1 0., 0.5, 0.5 34 1 0.5 , 0., 0. 34 1 0., 0.5, 0. 34 1 0., 0., 0.5 34 1 0.5, 0.5, 0.5 #S 82 PbTe #UCELL 6.462 6.462 6.462 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=PbTe #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; PbTe crystal -- structure type: RockSalt #UCOMMENT ; Data by Eugen Wintersberger #UCOMMENT ; also: http://www.springerlink.com/content/m75u7504h8252701/fulltext.pdf #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 82 1 0., 0., 0. 82 1 0.5, 0.5, 0. 82 1 0.5, 0., 0.5 82 1 0., 0.5, 0.5 52 1 0.5 , 0., 0. 52 1 0., 0.5, 0. 52 1 0., 0., 0.5 52 1 0.5, 0.5, 0.5 #S 82 PbTiO3 #UCELL 3.9045 3.9045 4.156 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=PbTiO3 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=099 P4mm, Density=7.95g/cm3, Z=1 #UCOMMENT ; Syngony=Tetragonal (3) #UCOMMENT ; Source: http://www.rug.nl/research/portal/files/9818571/appendix.pdf, page 110 #UCOMMENT ; Submitted by C.A.J. de Hond, University of Twente #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 82 1 0.0000, 0.0000, 0.0000 22 1 0.5000, 0.5000, 0.5000 8 1 0.5000, 0.5000, 0.0000 8 1 0.5000, 0.0000, 0.5000 8 1 0.0000, 0.5000, 0.5000 #S 82 PbWO4 #UCELL 5.4619 5.4619 12.049 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=PbWO4 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ;PbWO4 - symmetry: I4/a (No 88), (z=4) #UCOMMENT ;------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 82 1 0.000, 0.250, 0.625 82 1 0.000, 0.750, 0.375 82 1 0.500, 0.750, 0.125 82 1 0.500, 0.250, 0.875 74 1 0.000, 0.250, 0.125 74 1 0.000, 0.750, 0.875 74 1 0.500, 0.750, 0.625 74 1 0.500, 0.250, 0.375 8 1 0.2352, 0.1134, 0.0439 8 1 0.7648, 0.3866, 0.0439 8 1 0.6366, 0.4852, 0.2939 8 1 0.3634, 0.0148, 0.2939 8 1 0.7352, 0.6134, 0.5439 8 1 0.2648, 0.8866, 0.5439 8 1 0.1366, 0.9852, 0.7939 8 1 0.8634, 0.5148, 0.7939 8 1 0.2648, 0.3866, 0.4561 8 1 0.7352, 0.1134, 0.4561 8 1 0.8634, 0.0148, 0.2061 8 1 0.1366, 0.4852, 0.2061 8 1 0.7648, 0.8866, 0.9561 8 1 0.2352, 0.6134, 0.9561 8 1 0.3634, 0.5148, 0.7061 8 1 0.6366, 0.9852, 0.7061 #S 82 PbZrO3 #UCELL 5.884 11.787 8.231 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=PbZrO3 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=055 Pbam, Density=8.062g/cm3, Z=8 #UCOMMENT ; Syngony=Orthorhombic (5) #UCOMMENT ; Submitted by C.A.J. de Hond, University of Twente #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 82 1 0.6991, 0.1299, 0.0000 82 1 0.7066, 0.1235, 0.5000 82 1 0.3009, 0.8701, 0.0000 82 1 0.1991, 0.3701, 0.0000 82 1 0.8009, 0.6299, 0.0000 82 1 0.2934, 0.8765, 0.5000 82 1 0.2066, 0.3765, 0.5000 82 1 0.7934, 0.6235, 0.5000 40 1 0.2417, 0.1236, 0.2490 40 1 0.7583, 0.8764, 0.2490 40 1 0.7417, 0.3764, 0.7510 40 1 0.2583, 0.6236, 0.7510 40 1 0.7583, 0.8764, 0.7510 40 1 0.2417, 0.1236, 0.7510 40 1 0.2583, 0.6236, 0.2490 40 1 0.7417, 0.3764, 0.2490 8 1 0.2960, 0.0970, 0.0000 8 1 0.2780, 0.1560, 0.5000 8 1 0.0360, 0.2621, 0.2200 8 1 0.0000, 0.5000, 0.2970 8 1 0.0000, 0.0000, 0.2700 8 1 0.7040, 0.9030, 0.0000 8 1 0.7960, 0.4030, 0.0000 8 1 0.2040, 0.5970, 0.0000 8 1 0.7220, 0.8440, 0.5000 8 1 0.7780, 0.3440, 0.5000 8 1 0.2220, 0.6560, 0.5000 8 1 0.9640, 0.7379, 0.2200 8 1 0.5360, 0.2379, 0.7800 8 1 0.4640, 0.7621, 0.7800 8 1 0.9640, 0.7379, 0.7800 8 1 0.0360, 0.2621, 0.7800 8 1 0.4640, 0.7621, 0.2200 8 1 0.5360, 0.2379, 0.2200 8 1 0.5000, 0.0000, 0.7030 8 1 0.0000, 0.5000, 0.7030 8 1 0.5000, 0.0000, 0.2970 8 1 0.5000, 0.5000, 0.7300 8 1 0.0000, 0.0000, 0.7300 8 1 0.5000, 0.5000, 0.2700 #S 78 Platinum #UCELL 3.923 3.923 3.923 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Platinum #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Platinum crystal -- structure type: Fm-3m, space group #225, (Z=4) #UCOMMENT ; Source: #UCOMMENT ; ICSD code 76153 #UCOMMENT ; T. Swanson, Natl. Bur. Stand. (USA), Circ. 539, V. 1, p. 31 (1953) #UCOMMENT ; Submitted by: #UCOMMENT ; Alexander Levin, TU Dresden #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 78 1 0.0, 0.0, 0.0 78 1 0.0, 0.5, 0.5 78 1 0.5, 0.0, 0.5 78 1 0.5, 0.5, 0.0 #S 59 Pr2O3 #UCELL 11.15 11.15 11.15 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Pr2O3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Pr2O3 - Praseodymium Oxide #UCOMMENT ; - symmetry: Ia3- (cubic), space group #206, Z=16, #UCOMMENT ; - analogous to cubic Mn2O3 #UCOMMENT ; ------------------------------------------------------- #UCOMMENT ; Data submitted by Bernd Jenichen, Paul-Drude-Institut after #UCOMMENT ; Mirkin "Spravotchnik po rentgenostrukturnomy analisu polikristallov", #UCOMMENT ; from 1961, page 366-367. There, the code is K16 and the space group is T7h- #UCOMMENT ; ------------------------------------------------------- #UCOMMENT ; Data corrected by Vladimir Kaganer, Paul-Drude-Institut after #UCOMMENT ; J. Alloys Compd. (2003) 351, 31-34 (ab initio calculation, Pearson's Crystal Data) #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/d5_3.html #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 59 1 0.2500, 0.2500, 0.2500 59 1 0.7500, 0.2500, 0.2500 59 1 0.2500, 0.7500, 0.2500 59 1 0.2500, 0.2500, 0.7500 59 1 0.9695, 0.0000, 0.2500 59 1 0.0305, 0.5000, 0.2500 59 1 0.2500, 0.9695, 0.0000 59 1 0.2500, 0.0305, 0.5000 59 1 0.0000, 0.2500, 0.9695 59 1 0.5000, 0.2500, 0.0305 59 1 0.0305, 0.0000, 0.7500 59 1 0.9695, 0.5000, 0.7500 59 1 0.7500, 0.0305, 0.0000 59 1 0.7500, 0.9695, 0.5000 59 1 0.0000, 0.7500, 0.0305 59 1 0.5000, 0.7500, 0.9695 59 1 0.7500, 0.7500, 0.7500 59 1 0.2500, 0.7500, 0.7500 59 1 0.7500, 0.2500, 0.7500 59 1 0.7500, 0.7500, 0.2500 59 1 0.4695, 0.5000, 0.7500 59 1 0.5305, 0.0000, 0.7500 59 1 0.7500, 0.4695, 0.5000 59 1 0.7500, 0.5305, 0.0000 59 1 0.5000, 0.7500, 0.4695 59 1 0.0000, 0.7500, 0.5305 59 1 0.5305, 0.5000, 0.2500 59 1 0.4695, 0.0000, 0.2500 59 1 0.2500, 0.5305, 0.5000 59 1 0.2500, 0.4695, 0.0000 59 1 0.5000, 0.2500, 0.5305 59 1 0.0000, 0.2500, 0.4695 8 1 0.3905, 0.1494, 0.3786 8 1 0.1095, 0.8506, 0.8786 8 1 0.1095, 0.1494, 0.6214 8 1 0.8905, 0.3506, 0.6214 8 1 0.3786, 0.3905, 0.1494 8 1 0.8786, 0.1095, 0.8506 8 1 0.6214, 0.1095, 0.1494 8 1 0.6214, 0.8905, 0.3506 8 1 0.1494, 0.3786, 0.3905 8 1 0.8506, 0.8786, 0.1095 8 1 0.1494, 0.6214, 0.1095 8 1 0.3506, 0.6214, 0.8905 8 1 0.6095, 0.8506, 0.6214 8 1 0.8905, 0.1494, 0.1214 8 1 0.8905, 0.8506, 0.3786 8 1 0.1095, 0.6494, 0.3786 8 1 0.6214, 0.6095, 0.8506 8 1 0.1214, 0.8905, 0.1494 8 1 0.3786, 0.8905, 0.8506 8 1 0.3786, 0.1095, 0.6494 8 1 0.8506, 0.6214, 0.6095 8 1 0.1494, 0.1214, 0.8905 8 1 0.8506, 0.3786, 0.8905 8 1 0.6494, 0.3786, 0.1095 8 1 0.8905, 0.6494, 0.8786 8 1 0.6095, 0.3506, 0.3786 8 1 0.6095, 0.6494, 0.1214 8 1 0.3905, 0.8506, 0.1214 8 1 0.8786, 0.8905, 0.6494 8 1 0.3786, 0.6095, 0.3506 8 1 0.1214, 0.6095, 0.6494 8 1 0.1214, 0.3905, 0.8506 8 1 0.6494, 0.8786, 0.8905 8 1 0.3506, 0.3786, 0.6095 8 1 0.6494, 0.1214, 0.6095 8 1 0.8506, 0.1214, 0.3905 8 1 0.1095, 0.3506, 0.1214 8 1 0.3905, 0.6494, 0.6214 8 1 0.3905, 0.3506, 0.8786 8 1 0.6095, 0.1494, 0.8786 8 1 0.1214, 0.1095, 0.3506 8 1 0.6214, 0.3905, 0.6494 8 1 0.8786, 0.3905, 0.3506 8 1 0.8786, 0.6095, 0.1494 8 1 0.3506, 0.1214, 0.1095 8 1 0.6494, 0.6214, 0.3905 8 1 0.3506, 0.8786, 0.3905 8 1 0.1494, 0.8786, 0.6095 #S 82 PZT_PbZr.52Ti.48O3 #UCELL 5.722 5.722 4.139 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=PZT_PbZr.52Ti.48O3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; PZT (PbZr0.52Ti0.48O3) crystal -- structure type: P4mm, space group #99, #UCOMMENT ; Source: #UCOMMENT ; B. Noheda, et al. Phys. Rev. B 61, 8687 (2000). #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/pzt_t.html #UCOMMENT ; Submitted by Dr. Jeremy Johnson, Paul Scherrer Institut #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 82 1 .0000, .0000, .0000 40 0.52 .5000, .5000, .4517 22 0.48 .5000, .5000, .4517 8 1 .5000, .5000, .8973 8 1 .5000, .0000, .3785 8 1 .0000, .5000, .3785 #S 14 Quartz #UCELL 4.9133 4.9133 5.4053 90 90 120 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Quartz #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Alpha-quartz [SiO(2)] - symmetry: P3/221 (No.154), (Z=3) #UCOMMENT ; Density=2.65-2.66g/cm3 (sources: [3] & [8]). #UCOMMENT ; Attn: the above is from [1,10] for right-handed alpha-quartz. #UCOMMENT ; There is also left-handed alpha-quartz, which belongs to P3/121 (No.152). #UCOMMENT ; However, most but not all synthetic quartz is right handed [3], i.e. No.154. #UCOMMENT ; Beta-quartz belongs to P6/222 (No.180) and P6/422 (No.181). #UCOMMENT ; ------------------------------------------------------- #UCOMMENT ; Structure parameters obtained from: #UCOMMENT ; [1] R.H.D.Nuttall,J.A.Weil - Canadian Journal of Physics, #UCOMMENT ; vol.59, no.11, p.1696-1708,1709-1718, (1981). #UCOMMENT ; [2] ESRF DABAX database #UCOMMENT ; [3] J.C.Brice - Rev.Mod.Phys. vol.57,no 1, p.105-147 (1985). #UCOMMENT ; [4] http://www.minweb.co.uk/quartz/alphaquartz.html #UCOMMENT ; [5] http://www.quartzpage.de/gen_struct.html #UCOMMENT ; [6] https://en.wikipedia.org/wiki/Quartz #UCOMMENT ; [7] http://som.web.cmu.edu/structures/S097-alpha-quartz.html #UCOMMENT ; [8] https://www.mindat.org/min-3337.html #UCOMMENT ; [9] http://webmineral.com/data/Quartz.shtml #UCOMMENT ;[10] http://som.web.cmu.edu/StructuresAppendix2.pdf (p.87) #UCOMMENT ; #UCOMMENT ; Hexagonal lattice coords of atoms (according to Canadian J. Phys. [1]): #UCOMMENT ; Si: (U0, 0, 0) (-U0,-U0, 1/3) (0, U0, 2/3) #UCOMMENT ; O: (X0, Y0, Z0) (Y0-X0,-X0, Z0+1/3) (-Y0, X0-Y0, Z0+2/3) #UCOMMENT ; (X0-Y0,-Y0,-Z0) (Y0, X0,-Z0+2/3) (-X0, Y0-X0,-Z0+1/3) #UCOMMENT ; where: X0=0.41303, Y0=0.27068, Z0=0.11651, U0=0.46808 #UCOMMENT ; ------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 14 1 0.46808, 0.00000, 0.00000 ; 0.4697, 0.0000, 0.0000 ; 0.465, 0.000. 0.000 14 1 0.53192, 0.53192, 0.33333 ; 0.5303, 0.5303, 0.3333 ; 0.535, 0.535, 0.333 14 1 0.00000, 0.46808, 0.66667 ; 0.0000, 0.4697, 0.6667 ; 0.000, 0.465. 0.666 8 1 0.41303, 0.27068, 0.11651 ; 0.4125, 0.2662, 0.1188 ; 0.415, 0.272, 0.120 8 1 0.85765, 0.58697, 0.44984 ; 0.8537, 0.5875, 0.4521 ; 0.857, 0.585. 0.453 8 1 0.72932, 0.14235, 0.78318 ; 0.7338, 0.1463, 0.7855 ; 0.728, 0.143, 0.787 8 1 0.14235, 0.72932, 0.88349 ; 0.1463, 0.7338, 0.8812 ; 0.143, 0.728, 0.880 8 1 0.27068, 0.41303, 0.55016 ; 0.2662, 0.4125, 0.5479 ; 0.272, 0.413, 0.547 8 1 0.58697, 0.85765, 0.21682 ; 0.5875, 0.8537, 0.2145 ; 0.585. 0.857, 0.213 #S 44 RuO2 #UCELL 4.48 4.48 3.105 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=RuO2 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Ruthenium oxide crystal #UCOMMENT ; Symmetry group=136 P42/mnm, Density=7.09g/cm3, Z=2 #UCOMMENT ; Syngony=Tetragonal (3) #UCOMMENT ; Submitted by Yang Wang, ORNL #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 44 1 0.0000, 0.0000, 0.0000 44 1 0.5000, 0.5000, 0.5000 8 1 0.3048, 0.3048, 0.0000 8 1 0.1952, 0.8048, 0.5000 8 1 0.6952, 0.6952, 0.0000 8 1 0.8048, 0.1952, 0.5000 #S 22 Rutile #UCELL 4.5845 4.5845 2.9533 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Rutile #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Rutile (TiO2) crystal -- structure type: P42/mnm, space group #136, (Z=1) #UCOMMENT ; Source: #UCOMMENT ; http://ruby.colorado.edu/~smyth/min/rutile.html #UCOMMENT ; http://cst-www.nrl.navy.mil/lattice/struk/c4.html #UCOMMENT ; Submitted by Martin Tolkiehn, DIAMOND #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 22 1 0., 0., 0. 22 1 0.5 0.5 0.5 8 1 0.198127, 0.801873, 0.5 8 1 0.301873, 0.301873, 0.0 8 1 0.698127, 0.698127, 0.0 8 1 0.801873, 0.198127, 0.5 #S 13 Sapphire_hex #UCELL 4.7597 4.7597 12.9935 90 90 120 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Sapphire_hex #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Sapphire_hex: Al(2)O(3) - symmetry: R-3c (No 167:H), (Z=6) #UCOMMENT ; This is a Trigonal/Hexagonal setting for Sapphire: #UCOMMENT ; a=b=4.7597A, c=12.9935A, alpha=beta=90degr., gamma=120degr. (expected density rho=3.97) #UCOMMENT ; #UCOMMENT ; Submitted by Steven Huband, University of Warwick #UCOMMENT ; -- structure parameters obtained from: #UCOMMENT ; D.M. Tobbens, N.Stuber, K. Knorr, H.M. Mayer and G. Lampert, #UCOMMENT ; Materials science forum, 378-381, p288-293 (2001) #UCOMMENT ; #UCOMMENT ; See also: H. Bialas & H.J. Stolz "Lattice Dynamics of Sapphire (Corundum)", #UCOMMENT ; Z. Physik B 21,319-324 (1975) #UCOMMENT ; http://www.springerlink.com/content/m8008k747461443k/ #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 13 1 .00000, .00000, .14770 13 1 .00000, .00000, .35230 13 1 .00000, .00000, .64770 13 1 .00000, .00000, .85230 13 1 .33331, .66669, .01897 13 1 .33331, .66669, .31437 13 1 .33331, .66669, .51897 13 1 .33331, .66669, .81437 13 1 .66669, .33331, .18563 13 1 .66669, .33331, .48103 13 1 .66669, .33331, .68563 13 1 .66669, .33331, .98103 8 1 .00000, .30652, .25000 8 1 .00000, .69348, .75000 8 1 .02686, .36017, .91667 8 1 .02686, .66669, .41667 8 1 .30652, .00000, .25000 8 1 .30652, .30652, .75000 8 1 .33331, .36017, .41667 8 1 .33331, .97314, .91667 8 1 .36017, .02686, .58333 8 1 .36017, .33331, .08333 8 1 .63983, .66669, .91667 8 1 .63983, .97314, .41667 8 1 .66669, .02686, .08333 8 1 .66669, .63983, .58333 8 1 .69348, .00000, .75000 8 1 .69348, .69348, .25000 8 1 .97314, .33331, .58333 8 1 .97314, .63983, .08333 #S 13 Sapphire_rhomb #UCELL 5.1284 5.1284 5.1284 55.287 55.287 55.287 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Sapphire_rhomb #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Sapphire_rhomb: Al(2)O(3) - symmetry R-3c (No 167:R), (Z=2) #UCOMMENT ; This is a Trigonal/Rhombohedral setting for Sapphire: #UCOMMENT ; a=b=c=5.128A, alpha=beta=gamma=55.287degr. (expected density rho=3.97) #UCOMMENT ; #UCOMMENT ; Data are due to David R. Black, NIST #UCOMMENT ; 100 Bureau DR. Stop 8523 #UCOMMENT ; Gaithersburg, MD 20899-8523 #UCOMMENT ; 301-975-5976 voice #UCOMMENT ; 301-975-5334 FAX #UCOMMENT ; #UCOMMENT ; See also: H. Bialas & H.J. Stolz "Lattice Dynamics of Sapphire (Corundum)", Z. Physik B 21,319-324 (1975) #UCOMMENT ; http://www.springerlink.com/content/m8008k747461443k/ #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 13 1 0.352, 0.352, 0.352 13 1 0.648, 0.648, 0.648 13 1 0.852, 0.852, 0.852 13 1 0.148, 0.148, 0.148 8 1 0.556, 0.944, 0.250 8 1 0.944, 0.250, 0.556 8 1 0.250, 0.556, 0.944 8 1 0.444, 0.056, 0.750 8 1 0.056, 0.750, 0.444 8 1 0.750, 0.444, 0.056 #S 21 Sc2O3 #UCELL 9.81 9.81 9.81 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Sc2O3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Sc2O3 - Discandium trioxide #UCOMMENT ; - symmetry: Ia3- (cubic), space group #206, Z=16, #UCOMMENT ; - analogous to cubic AuCu3 #UCOMMENT ; ------------------------------------------------------- #UCOMMENT ; Data by Refik Kortan, DOE after #UCOMMENT ; http://icsd.ill.fr/icsd/index.php?action=Details&id%5B%5D=14168 #UCOMMENT ; Reference: Zeitschrift fuer Kristallographie, Kristallgeometrie, #UCOMMENT ; Kristallphysik, Kristallchemie (1967) 124, 136-142; #UCOMMENT ; Also: Acta Crystallographica B (1984) 40, 76-82. #UCOMMENT ; rho = 3.881g/cm3 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 21 1 .2500, .2500, .2500 21 1 .2500, .2500, .7500 21 1 .2500, .7500, .2500 21 1 .2500, .7500, .7500 21 1 .7500, .2500, .2500 21 1 .7500, .2500, .7500 21 1 .7500, .7500, .2500 21 1 .7500, .7500, .7500 21 1 .0000, .2500, .4649 21 1 .0000, .2500, .9649 21 1 .0000, .7500, .0351 21 1 .0000, .7500, .5351 21 1 .0351, .0000, .7500 21 1 .0351, .5000, .2500 21 1 .2500, .0351, .5000 21 1 .2500, .4649, .0000 21 1 .2500, .5351, .5000 21 1 .2500, .9649, .0000 21 1 .4649, .0000, .2500 21 1 .4649, .5000, .7500 21 1 .5000, .2500, .0351 21 1 .5000, .2500, .5351 21 1 .5000, .7500, .4649 21 1 .5000, .7500, .9649 21 1 .5351, .0000, .7500 21 1 .5351, .5000, .2500 21 1 .7500, .0351, .0000 21 1 .7500, .4649, .5000 21 1 .7500, .5351, .0000 21 1 .7500, .9649, .5000 21 1 .9649, .0000, .2500 21 1 .9649, .5000, .7500 8 1 .1072, .1528, .6198 8 1 .1072, .3472, .1198 8 1 .1072, .6528, .3802 8 1 .1072, .8472, .8802 8 1 .1198, .1072, .3472 8 1 .1198, .3928, .8472 8 1 .1198, .6072, .6528 8 1 .1198, .8928, .1528 8 1 .1528, .1198, .8928 8 1 .1528, .3802, .3928 8 1 .1528, .6198, .1072 8 1 .1528, .8802, .6072 8 1 .3472, .1198, .1072 8 1 .3472, .3802, .6072 8 1 .3472, .6198, .8928 8 1 .3472, .8802, .3928 8 1 .3802, .1072, .6528 8 1 .3802, .3928, .1528 8 1 .3802, .6072, .3472 8 1 .3802, .8928, .8472 8 1 .3928, .1528, .3802 8 1 .3928, .3472, .8802 8 1 .3928, .6528, .6198 8 1 .3928, .8472, .1198 8 1 .6072, .1528, .8802 8 1 .6072, .3472, .3802 8 1 .6072, .6528, .1198 8 1 .6072, .8472, .6198 8 1 .6198, .1072, .1528 8 1 .6198, .3928, .6528 8 1 .6198, .6072, .8472 8 1 .6198, .8928, .3472 8 1 .6528, .1198, .6072 8 1 .6528, .3802, .1072 8 1 .6528, .6198, .3928 8 1 .6528, .8802, .8928 8 1 .8472, .1198, .3928 8 1 .8472, .3802, .8928 8 1 .8472, .6198, .6072 8 1 .8472, .8802, .1072 8 1 .8802, .1072, .8472 8 1 .8802, .3928, .3472 8 1 .8802, .6072, .1528 8 1 .8802, .8928, .6528 8 1 .8928, .1528, .1198 8 1 .8928, .3472, .6198 8 1 .8928, .6528, .8802 8 1 .8928, .8472, .3802 #S 14 Si-primitive #UCELL 2.696 2.696 2.696 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Si-primitive #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=195 P23, Density=2.38g/cm3, Z=1 #UCOMMENT ; Syngony=Cubic (1) #UCOMMENT ; Submitted by Bernd Jenichen, Paul-Drude-Institut #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 14 1 0.0000, 0.0000, 0.0000 #S 14 SiC-4H #UCELL 3.08 3.08 10.085 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=SiC-4H #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; SiC crystal (4H polytype -- ABAC stacking of SiC dimers) #UCOMMENT ; Structure: Hexagonal Space Group: P63mc (No 186), (Z=4) #UCOMMENT ; Data due to Alain Declemy, Universite de Poitiers #UCOMMENT ; ------------ #N 5 #L AtomicNumber Fraction X Y Z 14 1 0., 0., 0. 14 1 0.6667, 0.3333, 0.25 14 1 0., 0., 0.5 14 1 0.3333, 0.6667, 0.75 6 1 0., 0., 0.1875 6 1 0.6667, 0.3333, 0.4375 6 1 0., 0., 0.6875 6 1 0.3333, 0.6667, 0.9375 #S 14 SiC-3c #UCELL 4.358 4.358 4.358 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=SiC-3c #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; SiC-3C crystal. ZincBlende structure, Space Group F-43m, No.216 #UCOMMENT ; Data by Alexander Levin, TU Dresden #UCOMMENT ; See also: http://www.ioffe.ru/SVA/NSM/Semicond/SiC/basic.html #UCOMMENT ; #N 5 #L AtomicNumber Fraction X Y Z 14 1 0.00, 0.00, 0.00 14 1 0.00, 0.50, 0.50 14 1 0.50, 0.00, 0.50 14 1 0.50, 0.50, 0.00 6 1 0.25, 0.25, 0.25 6 1 0.25, 0.75, 0.75 6 1 0.75, 0.25, 0.75 6 1 0.75, 0.75, 0.25 #S 14 SiC-4H #UCELL 3.08 3.08 10.085 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=SiC-4H #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; SiC crystal (4H polytype -- ABAC stacking of SiC dimers) #UCOMMENT ; Structure: Hexagonal Space Group: P63mc (No 186), (Z=4) #UCOMMENT ; Data due to Alain Declemy, Universite de Poitiers #UCOMMENT ; ------------ #N 5 #L AtomicNumber Fraction X Y Z 14 1 0., 0., 0. 14 1 0.6667, 0.3333, 0.25 14 1 0., 0., 0.5 14 1 0.3333, 0.6667, 0.75 6 1 0., 0., 0.1875 6 1 0.6667, 0.3333, 0.4375 6 1 0., 0., 0.6875 6 1 0.3333, 0.6667, 0.9375 #S 14 SiC-6H #UCELL 3.08 3.08 15.12 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=SiC-6H #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; SiC crystal (6H polytype -- ABCACB stacking of SiC dimers) #UCOMMENT ; Structure: Hexagonal Space Group: P63mc (No 186), (Z=6) #UCOMMENT ; Data due to Alain Declemy, Universite de Poitiers #UCOMMENT ; --- the data was modified on 2003/04/08 from c=5.1 to c=5.12: #UCOMMENT ; "Last experiments following the Bond's method on our 6H-SiC #UCOMMENT ; samples show lattice parameters a=3.08 A and c=15.12 A, what #UCOMMENT ; is in very good agreement with recent published results #UCOMMENT ; (J.K. Jeong et al. / Thin Solid Film 377-378 (2000) 567-572, #UCOMMENT ; Table 1 p. 570)." #UCOMMENT ; ------------ #N 5 #L AtomicNumber Fraction X Y Z 14 1 0., 0., 0. 14 1 0.6667, 0.3333, 0.1667 14 1 0.3333, 0.6667, 0.3333 14 1 0., 0., 0.5 14 1 0.3333, 0.6667, 0.6667 14 1 0.6667, 0.3333, 0.8333 6 1 0., 0., 0.125 6 1 0.6667, 0.3333, 0.2917 6 1 0.3333, 0.6667, 0.4583 6 1 0., 0., 0.625 6 1 0.3333, 0.6667, 0.7917 6 1 0.6667, 0.3333, 0.9583 #S 14 SiFe-primitive #UCELL 2.696 2.696 2.696 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=SiFe-primitive #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=195 P23, Density=7.1g/cm3, Z=1 #UCOMMENT ; Syngony=Cubic (1) #UCOMMENT ; Submitted by Bernd Jenichen, Paul-Drude-Institut #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 14 1 0.0000, 0.0000, 0.0000 26 1 0.5000, 0.5000, 0.5000 #S 14 Silicon #UCELL 5.43086 5.43086 5.43086 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Silicon #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Silicon crystal -- structure type: Diamond, Group: Fd-3m:1 (No. 227:1), Z=8 #UCOMMENT ; Poisson ratio from different sources (https://www.memsnet.org/material/siliconsibulk/) #UCOMMENT ; 0.22 (isotropic) - Mechanics of Materials,23(1996), p.314 #UCOMMENT ; 0.27 (<111>, undopped) - Applied Surface Science,106(1996), p.433 #UCOMMENT ; 0.278 (computed) - Thin solid films 290-291(1996), p.363 #UCOMMENT ; 0.28 (for 100) - http://www.ioffe.ru/SVA/NSM/Semicond/Si/mechanic.html #UCOMMENT ; 0.26 (for 111) - http://www.ioffe.ru/SVA/NSM/Semicond/Si/mechanic.html #UCOMMENT ; --------------- #N 5 #L AtomicNumber Fraction X Y Z 14 1 0.00, 0.00, 0.00, 14 1 0.00, 0.50, 0.50, 14 1 0.25, 0.25, 0.25, 14 1 0.25, 0.75, 0.75, 14 1 0.50, 0.00, 0.50, 14 1 0.50, 0.50, 0.00, 14 1 0.75, 0.25, 0.75, 14 1 0.75, 0.75, 0.25, #S 47 Silver #UCELL 4.0853 4.0853 4.0853 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Silver #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Silver (Ag) crystal -- structure type: Fm3m, space group #225 (Z=1) #UCOMMENT ; Source: #UCOMMENT ; http://www.webelements.com/webelements/elements/text/Ag/key.html #UCOMMENT ; http://www.periodni.com/en/ag.html #UCOMMENT ; Submission by Justin Wark, University of Oxford #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 47 1 0.0, 0.0, 0.0 47 1 0.5, 0.5, 0.0 47 1 0.5, 0.0, 0.5 47 1 0.0, 0.5, 0.5 #S 62 SmNiO3 #UCELL 5.3283 5.4374 7.5675 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=SmNiO3 #UCOMMENT ; Resulted material density=4.651g/cm3 deviates from declared=4.571g/cm3 by 2% #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; SmNiO3 #UCOMMENT ; Source: #UCOMMENT ; http://doi.org/10.1016/0022-4596(91)90077-U #UCOMMENT ; https://www.sciencedirect.com/science/article/abs/pii/002245969190077U #UCOMMENT ; Lacorre, P., Torrance, J.B., Pannetier, J., Nazzal, A.I., Wang, P.W., #UCOMMENT ; Huang, T.C. "Synthesis, crystal structure and properties of metallic #UCOMMENT ; PrNiO3: comparison with metallic NdNiO3 and semiconducting SmNiO3" #UCOMMENT ; Journal of Solid State Chemistry (1991) 91(2), 225-237. #UCOMMENT ; ------------------------------------------------------------------------- #UCOMMENT ; Symmetry group=062:cab Pbnm, Density=7.78g/cm3, Z=4 #UCOMMENT ; Syngony=Orthorhombic (5) #UCOMMENT ; Submitted by Yorick Birkholzer #UCOMMENT ; IP=130.89.104.166 (host=eduvpn104166.mobiel.utwente.nl) #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 62 1 0.9894, 0.0514, 0.2500 62 1 0.0106, 0.9486, 0.7500 62 1 0.4894, 0.4486, 0.7500 62 1 0.5106, 0.5514, 0.2500 28 1 0.5000, 0.0000, 0.0000 28 1 0.5000, 0.0000, 0.5000 28 1 0.0000, 0.5000, 0.0000 28 1 0.0000, 0.5000, 0.5000 8 1 0.0951, 0.4813, 0.2500 8 1 0.9049, 0.5187, 0.7500 8 1 0.5951, 0.0187, 0.7500 8 1 0.4049, 0.9813, 0.2500 8 1 0.7119, 0.2890, 0.0426 8 1 0.2881, 0.7110, 0.5426 8 1 0.2119, 0.2110, 0.9574 8 1 0.7881, 0.7890, 0.4574 8 1 0.2881, 0.7110, 0.9574 8 1 0.7119, 0.2890, 0.4574 8 1 0.7881, 0.7890, 0.0426 8 1 0.2119, 0.2110, 0.5426 #S 50 Sn2P2Se6 #UCELL 6.8082 7.6823 11.6677 90 124.756 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Sn2P2Se6 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Sn2P2Se6 symmetry: P21/c (No 14), (Z=2) #UCOMMENT ; There are 9 setting for P21/c; this one works with No14:b1, P21/c:b1. #UCOMMENT ; Submitted by Martin Kubli, ETH Zurich #UCOMMENT ; Density: rho=5.12 g/cm^3 #UCOMMENT ;----------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 50 1 .7849, .3745, .2470 50 1 .7849, .1255, .7470 50 1 .2151, .6255, .7530 50 1 .2151, .8745, .2530 15 1 .1254, .3938, .0649 15 1 .1254, .1062, .5649 15 1 .8746, .8938, .4351 15 1 .8746, .6062, .9351 34 1 .8921, .3083, .5562 34 1 .2861, .1978, .4585 34 1 .3788, .9924, .7691 34 1 .8921, .1917, .0562 34 1 .2861, .3022, .9585 34 1 .3788, .5076, .2691 34 1 .1079, .8083, .9438 34 1 .7139, .6978, .0415 34 1 .6212, .4924, .7309 34 1 .1079, .6917, .4438 34 1 .7139, .8022, .5415 34 1 .6212, .0076, .2309 #S 50 SnO2_Cassiterite #UCELL 4.7358 4.7358 3.1851 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=SnO2_Cassiterite #UCOMMENT ; Resulted material density=4.997g/cm3 deviates from declared=5.060g/cm3 by 1% #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Symmetry group=136 P42/mnm, Density=7.01g/cm3, Z=2 #UCOMMENT ; Syngony=Tetragonal (3) #UCOMMENT ; Submitted by Hugo Mandar, University of Tartu #UCOMMENT ; Source: H.Seki et al, J.Ceram.Assoc.Jap., 1084, 92, p.219-223. #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 50 1 0.0000, 0.0000, 0.0000 50 1 0.5000, 0.5000, 0.5000 8 1 0.3053, 0.3053, 0.0000 8 1 0.6947, 0.6947, 0.0000 8 1 0.1947, 0.8053, 0.5000 8 1 0.8053, 0.1947, 0.5000 #S 38 Sr2TiO4 #UCELL 3.884 3.884 12.6 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Sr2TiO4 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Sr2 Ti O4, structure type: tetragonal I 4/m m m, space group 139 (4/mmm), #UCOMMENT ; Source: ICSD Collection Code 20293 #UCOMMENT ; Submitted by Ines Pommrich, DLR #UCOMMENT ; 2006/11/16 #UCOMMENT ;Sr2TiO4, Ruddlesden-Popper-Phase of SrO(SrTiO3)n with n=1 #UCOMMENT ; ----------------- #N 5 #L AtomicNumber Fraction X Y Z 38 1 .0000, .0000, .3350 38 1 .0000, .0000, .6650 38 1 .5000, .5000, .8350 38 1 .5000, .5000, .1650 22 1 .0000, .0000, .0000 22 1 .5000, .5000, .5000 8 1 .0000, .5000, .0000 8 1 .0000, .0000, .1520 8 1 .5000, .0000, .0000 8 1 .0000, .0000, .8480 8 1 .5000, .0000, .5000 8 1 .5000, .5000, .6520 8 1 .0000, .5000, .5000 8 1 .5000, .5000, .3480 #S 38 Sr3Ti2O7 #UCELL 3.903 3.903 20.372 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Sr3Ti2O7 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Sr3 Ti2 O7, structure type: tetragonal I 4/m m m, space group 139 (4/mmm), #UCOMMENT ; Source: ICSD Collection Code 63704 #UCOMMENT ; Submitted by Ines Pommrich, DLR #UCOMMENT ; 2006/11/16 #UCOMMENT ;Sr3Ti2O7, Ruddlesden-Popper-Phase of SrO(SrTiO3)n with n=2 #UCOMMENT ; ----------------- #N 5 #L AtomicNumber Fraction X Y Z 38 1 .0000, .0000, .5000 38 1 .0000, .0000, .3158 38 1 .0000, .0000, .6842 38 1 .5000, .5000, .0000 38 1 .5000, .5000, .8158 38 1 .5000, .5000, .1842 22 1 .0000, .0000, .9036 22 1 .0000, .0000, .0964 22 1 .5000, .5000, .4036 22 1 .5000, .5000, .5964 8 1 .0000, .0000, .0000 8 1 .0000, .0000, .8066 8 1 .0000, .5000, .4039 8 1 .0000, .0000, .1934 8 1 .5000, .0000, .4039 8 1 .0000, .5000, .5961 8 1 .5000, .0000, .5961 8 1 .5000, .5000, .5000 8 1 .5000, .5000, .3066 8 1 .5000, .0000, .9039 8 1 .5000, .5000, .6934 8 1 .0000, .5000, .9039 8 1 .5000, .0000, .0961 8 1 .0000, .5000, .0961 #S 38 Sr4Ti3O10 #UCELL 3.9 3.9 28.1 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Sr4Ti3O10 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Sr4 Ti3 O10, structure type: tetragonal I 4/m m m, space group 139 (4/mmm), #UCOMMENT ; Source: ICSD Collection Code 34630 #UCOMMENT ; Submitted by Ines Pommrich, DLR #UCOMMENT ; 2006/11/16 #UCOMMENT ;Sr4Ti3O10, Ruddlesden-Popper-Phase of SrO(SrTiO3)n with n=3 #UCOMMENT ; ----------------- #N 5 #L AtomicNumber Fraction X Y Z 38 1 .0000, .0000, .5690 38 1 .0000, .0000, .7050 38 1 .0000, .0000, .4310 38 1 .0000, .0000, .2950 38 1 .5000, .5000, .0690 38 1 .5000, .5000, .2050 38 1 .5000, .5000, .9310 38 1 .5000, .5000, .7950 22 1 .0000, .0000, .0000 22 1 .0000, .0000, .8660 22 1 .0000, .0000, .1340 22 1 .5000, .5000, .5000 22 1 .5000, .5000, .3660 22 1 .5000, .5000, .6340 8 1 .0000, .5000, .0000 8 1 .0000, .0000, .9320 8 1 .0000, .5000, .3640 8 1 .0000, .0000, .7960 8 1 .5000, .0000, .0000 8 1 .0000, .0000, .0680 8 1 .5000, .0000, .3640 8 1 .0000, .5000, .6360 8 1 .5000, .0000, .6360 8 1 .0000, .0000, .2040 8 1 .5000, .0000, .5000 8 1 .5000, .5000, .4320 8 1 .5000, .0000, .8640 8 1 .5000, .5000, .2960 8 1 .0000, .5000, .5000 8 1 .5000, .5000, .5680 8 1 .0000, .5000, .8640 8 1 .5000, .0000, .1360 8 1 .0000, .5000, .1360 8 1 .5000, .5000, .7040 #S 38 SrRuO3 #UCELL 5.5636 5.5206 7.8429 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=SrRuO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; SrRuO3, orthorhombic, symmetry: Pbnm (No 62:cab), (Z=4) #UCOMMENT ; submitted by Roman Shayduk, Paul-Drude-Institut #UCOMMENT ; Also data from: #UCOMMENT ; C.W.JONES, P.D.BATTLE, P.LIGHTFOOT and W.T.A.HARRISON #UCOMMENT ; "The Structure of SrRuO 3 by Time-of-Flight Neutron Powder Diffraction" #UCOMMENT ; Acta Cryst. (1989). C45, 365-367 [commented out] #UCOMMENT ; J.S.Gardner, G.Balakrishnan, D.McK.Paul #UCOMMENT ; "Neutron powder diffraction studies of Sr2RuO4 and SrRuO3" #UCOMMENT ; Physica C 252 (1995) 303-307 [used as more recent] #UCOMMENT ; --------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 38 1 .9975, .0196, .2500 38 1 .0025, .9804, .7500 38 1 .4975, .4804, .7500 38 1 .5025, .5196, .2500 44 1 .5000, .0000, .0000 44 1 .5000, .0000, .5000 44 1 .0000, .5000, .0000 44 1 .0000, .5000, .5000 8 1 .7226, .2774, .0283 8 1 .0550, .5000, .2500 8 1 .2774, .7226, .5283 8 1 .2226, .2226, .9717 8 1 .7774, .7774, .4717 8 1 .2774, .7226, .9717 8 1 .7226, .2774, .4717 8 1 .7774, .7774, .0283 8 1 .2226, .2226, .5283 8 1 .9450, .5000, .7500 8 1 .5550, .0000, .7500 8 1 .4450, .0000, .2500 #S 38 SrTiO3 #UCELL 3.905 3.905 3.905 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=SrTiO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; SrTiO3 - symmetry: Pm3m (No 221), (z=1), rho=5.119 #UCOMMENT ; - data by Jose Santiso, Institute of Material Science of Barcelona #UCOMMENT ; Poisson ratio may be incorrect #UCOMMENT ;------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 38 1 0.0, 0.0, 0.0 22 1 0.5, 0.5, 0.5 8 1 0.0, 0.5, 0.5 8 1 0.5, 0.0, 0.5 8 1 0.5, 0.5, 0.0 #S 38 SrTiO3_tetragonal #UCELL 5.5255 5.5255 7.81 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=SrTiO3_tetragonal #UCOMMENT ; #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; SrTiO3 in tetragonal setting ( (a=b=sqrt(2)*a0,c=2*a0))- symmetry: I4/mcm (No 140), z=4, rho=5.119 #UCOMMENT ; - data by Jasper Robbert Anton Smit, Stanford University #UCOMMENT ; See also: http://en.wikipedia.org/wiki/Strontium_titanate #UCOMMENT ;------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 38 1 .00, .50, .25 38 1 .50, .00, .25 38 1 .00, .50, .75 38 1 .50, .00, .75 22 1 .00, .00, .00 22 1 .00, .00, .50 22 1 .50, .50, .50 22 1 .50, .50, .00 8 1 .00, .00, .25 8 1 .25, .75, .00 8 1 .00, .00, .75 8 1 .50, .50, .75 8 1 .50, .50, .25 8 1 .25, .25, .00 8 1 .75, .25, .00 8 1 .75, .75, .00 8 1 .25, .25, .50 8 1 .75, .75, .50 8 1 .75, .25, .50 8 1 .25, .75, .50 #S 38 SrVO3 #UCELL 3.8409 3.8409 3.8409 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=SrVO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Strontium vanadate (SrVO3) crystal -- structure type: Pm3m, space group #221, (Z=1) #UCOMMENT ; Sources: #UCOMMENT ; CIF file "SrVO3_Pm-3m_DC244.cif" at http://www.crystallography.net/ #UCOMMENT ; M.J. Rey, P. Dehaudt, J.C. Joubert, B. Lambert Andron, M. Cyrot, F. Cyrot-Lackmann #UCOMMENT ; "Preparation and structure of the compounds Sr V O3 and Sr2 V O4" #UCOMMENT ; Journal of Solid State Chemistry, 86 (1990) 101-108. #UCOMMENT ; Submitted by Arnaud Fouchet, University of Versailles Saint-Quentin-en-Yvelines #UCOMMENT ; ATTENTION: data below is resulted in rho=5.4673. I could not find another #UCOMMENT ; source to check if it is correct. #UCOMMENT ;------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 38 1 0.0, 0.0, 0.0 23 1 0.5, 0.5, 0.5 8 1 0.5, 0.5, 0.0 8 1 0.5, 0.0, 0.5 8 1 0.0, 0.5, 0.5 #S 73 Tantalum #UCELL 3.3013 3.3013 3.3013 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Tantalum #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Tantalum (Ta) crystal -- structure type: Im3m, space group #229 (Z=1) #UCOMMENT ; Source: #UCOMMENT ; http://www.webelements.com/webelements/elements/text/Ta/xtal.html #UCOMMENT ; Submission by Justin Wark, University of Oxford #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 73 1 0.0, 0.0, 0.0 73 1 0.5, 0.5, 0.5 #S 52 Tellurium-I #UCELL 4.456 4.456 5.921 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Tellurium-I #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Low pressure Tellurium (I) -- structure type: P3/121, space group #152 #UCOMMENT ; Source: Adenis, Langer and Lindqvist, Acta Cryst. (1989) C45, 941-2. #UCOMMENT ; Using a=4.456, c=5.921, x=-0.2636 #UCOMMENT ; Note: sign of x differs from Cherlin & Unger, Acta Cryst. (1967) 23, 670. #UCOMMENT ; Submission by: Steve Johnson, Swiss Light Source #UCOMMENT ; x, 0, 0.33333 #UCOMMENT ; 0, x, 0.66667 #UCOMMENT ; -x, -x, 0.00000 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 52 1 0.7364, 0.0000, 0.33333 52 1 0.0000, 0.7364, 0.66667 52 1 0.2636, 0.2636, 0.00000 #S 74 Tungsten #UCELL 3.16 3.16 3.16 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Tungsten #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Tungsten crystal, structure type:Im-3m, space group #229 #UCOMMENT ; Density: 19.3 g/cm3 #UCOMMENT ; Poisson Ratio: 0.28 #UCOMMENT ; Data by Adriana Rueda, University of Mainz #UCOMMENT ; ----------------- #N 5 #L AtomicNumber Fraction X Y Z 74 1 0.0, 0.0, 0.0 74 1 0.5, 0.5, 0.5 #S 92 UO2 #UCELL 5.47 5.47 5.47 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=UO2 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Uranium oxide [UO2] - symmetry: fm3m, space group #225, (Z=4) #UCOMMENT ; Data by Aurelien Debelle, CSNSM-IN2P3 #UCOMMENT ; See also: http://dave.nrl.navy.mil/lattice/struk/c1.html #UCOMMENT ; ------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 92 1 0.0, 0.0, 0.0 92 1 0.0, 0.5, 0.5 92 1 0.5, 0.0, 0.5 92 1 0.5, 0.5, 0.0 8 1 0.25, 0.25, 0.25 8 1 0.25, 0.25, 0.75 8 1 0.25, 0.75, 0.25 8 1 0.25, 0.75, 0.75 8 1 0.75, 0.25, 0.25 8 1 0.75, 0.25, 0.75 8 1 0.75, 0.75, 0.25 8 1 0.75, 0.75, 0.75 #S 23 VO2_Rutile #UCELL 4.554 4.554 2.8557 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=VO2_Rutile #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; VO2_Rutile #UCOMMENT ; Source: #UCOMMENT ; DOI: https://doi.org/10.1017/S0885715600019448 #UCOMMENT ; Rogers, K.D., "An X-ray diffraction study of semiconductor and metallic vanadium dioxide" #UCOMMENT ; Powder Diffraction, 8, 240, (1993) #UCOMMENT ; ------------------------------------------------------------------------- #UCOMMENT ; Symmetry group=136 P42/mnm, Density=4.571g/cm3, Z=2 #UCOMMENT ; Syngony=Tetragonal (3) #UCOMMENT ; Submitted by Yorick Birkholzer #UCOMMENT ; IP=82.72.225.226 (host=82-72-225-226.cable.dynamic.v4.ziggo.nl) #UCOMMENT ; ------------------------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 23 1 0.0000, 0.0000, 0.0000 23 1 0.5000, 0.5000, 0.5000 8 1 0.2883, 0.2883, 0.0000 8 1 0.2117, 0.7883, 0.5000 8 1 0.7117, 0.7117, 0.0000 8 1 0.7883, 0.2117, 0.5000 #S 39 Y3Al5O12 #UCELL 12.0062 12.0062 12.0062 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Y3Al5O12 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; ICSD-170157 Name Triyttrium aluminium oxide (YAG) #UCOMMENT ; Y3Al5O12 - symmetry: Ia-3d (# 230), (Z=8) #UCOMMENT ; Submitted by David Walker, University of Warwick #UCOMMENT ;----------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 39 1 0.1250, 0.0000, 0.2500 39 1 0.6250, 0.5000, 0.7500 39 1 0.2500, 0.8750, 0.5000 39 1 0.7500, 0.3750, 0.0000 39 1 0.8750, 0.5000, 0.2500 39 1 0.3750, 0.0000, 0.7500 39 1 0.2500, 0.1250, 0.0000 39 1 0.7500, 0.6250, 0.5000 39 1 0.0000, 0.2500, 0.1250 39 1 0.5000, 0.7500, 0.6250 39 1 0.0000, 0.7500, 0.3750 39 1 0.5000, 0.2500, 0.8750 39 1 0.8750, 0.0000, 0.7500 39 1 0.3750, 0.5000, 0.2500 39 1 0.2500, 0.6250, 0.0000 39 1 0.7500, 0.1250, 0.5000 39 1 0.1250, 0.5000, 0.7500 39 1 0.6250, 0.0000, 0.2500 39 1 0.2500, 0.3750, 0.5000 39 1 0.7500, 0.8750, 0.0000 39 1 0.5000, 0.2500, 0.3750 39 1 0.0000, 0.7500, 0.8750 39 1 0.5000, 0.7500, 0.1250 39 1 0.0000, 0.2500, 0.6250 13 1 0.0000, 0.0000, 0.0000 13 1 0.5000, 0.5000, 0.5000 13 1 0.2500, 0.7500, 0.2500 13 1 0.7500, 0.2500, 0.7500 13 1 0.0000, 0.5000, 0.0000 13 1 0.5000, 0.0000, 0.5000 13 1 0.2500, 0.2500, 0.7500 13 1 0.7500, 0.7500, 0.2500 13 1 0.0000, 0.0000, 0.5000 13 1 0.5000, 0.5000, 0.0000 13 1 0.7500, 0.2500, 0.2500 13 1 0.2500, 0.7500, 0.7500 13 1 0.5000, 0.0000, 0.0000 13 1 0.0000, 0.5000, 0.5000 13 1 0.2500, 0.2500, 0.2500 13 1 0.7500, 0.7500, 0.7500 13 1 0.3750, 0.0000, 0.2500 13 1 0.8750, 0.5000, 0.7500 13 1 0.2500, 0.1250, 0.5000 13 1 0.7500, 0.6250, 0.0000 13 1 0.6250, 0.5000, 0.2500 13 1 0.1250, 0.0000, 0.7500 13 1 0.2500, 0.8750, 0.0000 13 1 0.7500, 0.3750, 0.5000 13 1 0.6250, 0.0000, 0.7500 13 1 0.1250, 0.5000, 0.2500 13 1 0.0000, 0.2500, 0.8750 13 1 0.5000, 0.7500, 0.3750 13 1 0.0000, 0.7500, 0.6250 13 1 0.5000, 0.2500, 0.1250 13 1 0.2500, 0.3750, 0.0000 13 1 0.7500, 0.8750, 0.5000 13 1 0.0000, 0.2500, 0.3750 13 1 0.5000, 0.7500, 0.8750 13 1 0.2500, 0.6250, 0.5000 13 1 0.7500, 0.1250, 0.0000 13 1 0.5000, 0.2500, 0.6250 13 1 0.0000, 0.7500, 0.1250 13 1 0.8750, 0.0000, 0.2500 13 1 0.3750, 0.5000, 0.7500 8 1 0.9682, 0.0511, 0.1498 8 1 0.4682, 0.5511, 0.6498 8 1 0.1989, 0.7182, 0.3998 8 1 0.6989, 0.2182, 0.8998 8 1 0.0318, 0.4489, 0.1498 8 1 0.5318, 0.9489, 0.6498 8 1 0.3011, 0.2818, 0.8998 8 1 0.8011, 0.7818, 0.3998 8 1 0.2182, 0.1002, 0.8011 8 1 0.7182, 0.6002, 0.3011 8 1 0.9682, 0.9489, 0.3502 8 1 0.4682, 0.4489, 0.8502 8 1 0.7182, 0.3998, 0.1989 8 1 0.2182, 0.8998, 0.6989 8 1 0.8998, 0.3011, 0.2818 8 1 0.3998, 0.8011, 0.7818 8 1 0.5318, 0.0511, 0.8502 8 1 0.0318, 0.5511, 0.3502 8 1 0.1002, 0.8011, 0.2182 8 1 0.6002, 0.3011, 0.7182 8 1 0.1498, 0.9682, 0.0511 8 1 0.6498, 0.4682, 0.5511 8 1 0.0511, 0.1498, 0.9682 8 1 0.5511, 0.6498, 0.4682 8 1 0.9489, 0.3502, 0.9682 8 1 0.4489, 0.8502, 0.4682 8 1 0.1498, 0.0318, 0.4489 8 1 0.6498, 0.5318, 0.9489 8 1 0.4489, 0.1498, 0.0318 8 1 0.9489, 0.6498, 0.5318 8 1 0.8502, 0.5318, 0.0511 8 1 0.3502, 0.0318, 0.5511 8 1 0.3502, 0.9682, 0.9489 8 1 0.8502, 0.4682, 0.4489 8 1 0.0511, 0.8502, 0.5318 8 1 0.5511, 0.3502, 0.0318 8 1 0.8011, 0.2182, 0.1002 8 1 0.3011, 0.7182, 0.6002 8 1 0.1989, 0.2818, 0.1002 8 1 0.6989, 0.7818, 0.6002 8 1 0.2818, 0.8998, 0.3011 8 1 0.7818, 0.3998, 0.8011 8 1 0.2818, 0.1002, 0.1989 8 1 0.7818, 0.6002, 0.6989 8 1 0.3998, 0.1989, 0.7182 8 1 0.8998, 0.6989, 0.2182 8 1 0.1002, 0.1989, 0.2818 8 1 0.6002, 0.6989, 0.7818 8 1 0.0318, 0.9489, 0.8502 8 1 0.5318, 0.4489, 0.3502 8 1 0.3011, 0.7818, 0.1002 8 1 0.8011, 0.2818, 0.6002 8 1 0.9682, 0.5511, 0.8502 8 1 0.4682, 0.0511, 0.3502 8 1 0.1989, 0.2182, 0.6002 8 1 0.6989, 0.7182, 0.1002 8 1 0.2818, 0.3998, 0.6989 8 1 0.7818, 0.8998, 0.1989 8 1 0.0318, 0.0511, 0.6498 8 1 0.5318, 0.5511, 0.1498 8 1 0.7818, 0.1002, 0.3011 8 1 0.2818, 0.6002, 0.8011 8 1 0.6002, 0.1989, 0.2182 8 1 0.1002, 0.6989, 0.7182 8 1 0.4682, 0.9489, 0.1498 8 1 0.9682, 0.4489, 0.6498 8 1 0.3998, 0.6989, 0.2818 8 1 0.8998, 0.1989, 0.7818 8 1 0.8502, 0.0318, 0.9489 8 1 0.3502, 0.5318, 0.4489 8 1 0.9489, 0.8502, 0.0318 8 1 0.4489, 0.3502, 0.5318 8 1 0.0511, 0.6498, 0.0318 8 1 0.5511, 0.1498, 0.5318 8 1 0.8502, 0.9682, 0.5511 8 1 0.3502, 0.4682, 0.0511 8 1 0.5511, 0.8502, 0.9682 8 1 0.0511, 0.3502, 0.4682 8 1 0.1498, 0.4682, 0.9489 8 1 0.6498, 0.9682, 0.4489 8 1 0.6498, 0.0318, 0.0511 8 1 0.1498, 0.5318, 0.5511 8 1 0.9489, 0.1498, 0.4682 8 1 0.4489, 0.6498, 0.9682 8 1 0.6989, 0.2818, 0.3998 8 1 0.1989, 0.7818, 0.8998 8 1 0.3011, 0.2182, 0.3998 8 1 0.8011, 0.7182, 0.8998 8 1 0.2182, 0.6002, 0.1989 8 1 0.7182, 0.1002, 0.6989 8 1 0.2182, 0.3998, 0.3011 8 1 0.7182, 0.8998, 0.8011 8 1 0.1002, 0.3011, 0.7818 8 1 0.6002, 0.8011, 0.2818 8 1 0.3998, 0.3011, 0.2182 8 1 0.8998, 0.8011, 0.7182 #S 39 YAlO3 #UCELL 5.33 7.375 5.18 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=YAlO3 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; YAlO3 - symmetry: Pnma (No 62-Pnma), (Z=4). #UCOMMENT ; Data per R. Diehl and G. Brandt, Mat. Res. Bull. Vol. 10, pp. 85-90, 1975. #UCOMMENT ; (reference provided by Yu.Shvydko) #UCOMMENT ; --------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 39 1 .0526, .2500, .9896 39 1 .4474, .7500, .4896 39 1 .5526, .2500, .5104 39 1 .9474, .7500, .0104 13 1 .0000, .0000, .5000 13 1 .0000, .5000, .5000 13 1 .5000, .0000, .0000 13 1 .5000, .5000, .0000 8 1 .0250, .7500, .5860 8 1 .2070, .5440, .2030 8 1 .2070, .9560, .2030 8 1 .2930, .0440, .7030 8 1 .2930, .4560, .7030 8 1 .4750, .2500, .0860 8 1 .5250, .7500, .9140 8 1 .7070, .5440, .2970 8 1 .7070, .9560, .2970 8 1 .7930, .0440, .7970 8 1 .7930, .4560, .7970 8 1 .9750, .2500, .4140 #S 30 Zincite #UCELL 3.2501 3.2501 5.2071 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Zincite #UCOMMENT ; #UCOMMENT ;============================================================ #UCOMMENT ; Zincite [ZnO] - symmetry: P6_{3}mc, space group #186, (Z=2) #UCOMMENT ; ----------------------------------------------------------- #UCOMMENT ; Wurzite structure #UCOMMENT ; #UCOMMENT ; Structure parameters obtained from: #UCOMMENT ; u parameters for the wurtzite structure of ZnS and ZnO using powder neutron diffraction #UCOMMENT ; E. H. Kisi and M. M. Elcombe - Acta Crystallographica Section C, Acta Cryst. (1989). C45, 1867-1870 #UCOMMENT ; #UCOMMENT ; Submitted by D.Novikov, DESY #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 30 1 0.33333, 0.66667, 0.00000 30 1 0.66667, 0.33333, 0.50000 8 1 0.33333, 0.66667, 0.38250 8 1 0.66667, 0.33333, 0.88250 #S 30 Zn3P2 #UCELL 8.095 8.095 11.47 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=Zn3P2 #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; #UCOMMENT ; alpha-Zinc Phosphide [Zn(3)P(2)] - symmetry: P42/n m c (#137:2) #UCOMMENT ; #UCOMMENT ; Reference: von Stackelberg, M.; Paulus, R. #UCOMMENT ; Zeitschrift fuer Physikalische Chemie, Abteilung B: Chemie der, 1935 #UCOMMENT ; #UCOMMENT ; Submitted 06/2011 by Jedd Bosco, CalTech #UCOMMENT ;----------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 30 1 .7500, 0.5337, 0.1341 30 1 .7500, 0.9663, 0.1341 30 1 .2500, 0.4663, 0.8659 30 1 .2500, 0.0337, 0.8659 30 1 .5337, 0.7500, 0.6341 30 1 .4663, 0.2500, 0.3659 30 1 .0337, 0.2500, 0.3659 30 1 .9663, 0.7500, 0.6341 30 1 .7500, 0.4662, 0.8560 30 1 .7500, 0.0338, 0.8560 30 1 .2500, 0.5338, 0.1440 30 1 .2500, 0.9662, 0.1440 30 1 .4662, 0.7500, 0.3560 30 1 .5338, 0.2500, 0.6440 30 1 .9662, 0.2500, 0.6440 30 1 .0338, 0.7500, 0.3560 30 1 .7500, 0.4967, 0.3977 30 1 .7500, 0.0033, 0.3977 30 1 .2500, 0.5033, 0.6023 30 1 .2500, 0.9967, 0.6023 30 1 .4967, 0.7500, 0.8977 30 1 .5033, 0.2500, 0.1023 30 1 .9967, 0.2500, 0.1023 30 1 .0033, 0.7500, 0.8977 15 1 .7500, .2500, .9970 15 1 .2500, .7500, .0030 15 1 .2500, .7500, .4970 15 1 .7500, .2500, .5030 15 1 .7500, .7500, .9960 15 1 .2500, .2500, .0040 15 1 .7500, .7500, .4960 15 1 .2500, .2500, .5040 15 1 .0042, .5042, .7500 15 1 .0042, .9958, .7500 15 1 .9958, .4958, .2500 15 1 .9958, .0042, .2500 15 1 .5042, .0042, .2500 15 1 .5042, .4958, .2500 15 1 .4958, .9958, .7500 15 1 .4958, .5042, .7500 #S 30 ZnS #UCELL 5.4145 5.4145 5.4145 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=ZnS #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; ZnS crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 30 1 0.00, 0.00, 0.00 30 1 0.00, 0.50, 0.50 30 1 0.50, 0.00, 0.50 30 1 0.50, 0.50, 0.00 16 1 0.25, 0.25, 0.25 16 1 0.25, 0.75, 0.75 16 1 0.75, 0.25, 0.75 16 1 0.75, 0.75, 0.25 #S 30 ZnSe #UCELL 5.6687 5.6687 5.6687 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=ZnSe #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; ZnSe crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 30 1 0.00, 0.00, 0.00 30 1 0.00, 0.50, 0.50 30 1 0.50, 0.00, 0.50 30 1 0.50, 0.50, 0.00 34 1 0.25, 0.25, 0.25 34 1 0.25, 0.75, 0.75 34 1 0.75, 0.25, 0.75 34 1 0.75, 0.75, 0.25 #S 30 ZnTe #UCELL 6.1037 6.1037 6.1037 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=ZnTe #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; ZnTe crystal -- structure type: ZincBlende, Space Group F-43m, No.216 #UCOMMENT ; ----------- #N 5 #L AtomicNumber Fraction X Y Z 30 1 0.00, 0.00, 0.00 30 1 0.00, 0.50, 0.50 30 1 0.50, 0.00, 0.50 30 1 0.50, 0.50, 0.00 52 1 0.25, 0.25, 0.25 52 1 0.25, 0.75, 0.75 52 1 0.75, 0.25, 0.75 52 1 0.75, 0.75, 0.25 #S 40 ZrO2 #UCELL 5.145 5.145 5.145 90 90 90 #UCOMMENT: data URL: https://x-server.gmca.aps.anl.gov/cgi/x0h_dump.pl?code=ZrO2 #UCOMMENT ; #UCOMMENT ; #UCOMMENT ;===================================================== #UCOMMENT ; Cubic-Zirconia [ZrO2] - symmetry: fm3m, space group #225, (Z=4) #UCOMMENT ; Data by Aurelien Debelle, CSNSM-IN2P3 #UCOMMENT ; See also: http://dave.nrl.navy.mil/lattice/struk/c1.html #UCOMMENT ; "Concerning cubic-zirconia, the cubic structure is stabilized by a certain #UCOMMENT ; amount of yttria (typically 9% mol). I believe that this will not really #UCOMMENT ; affect the diffusion factors, and hence could be disregarded..." #UCOMMENT ; ------------------------------------------------------- #N 5 #L AtomicNumber Fraction X Y Z 40 1 0.0, 0.0, 0.0 40 1 0.0, 0.5, 0.5 40 1 0.5, 0.0, 0.5 40 1 0.5, 0.5, 0.0 8 1 0.25, 0.25, 0.25 8 1 0.25, 0.25, 0.75 8 1 0.25, 0.75, 0.25 8 1 0.25, 0.75, 0.75 8 1 0.75, 0.25, 0.25 8 1 0.75, 0.25, 0.75 8 1 0.75, 0.75, 0.25 8 1 0.75, 0.75, 0.75