1CSIME at HP No. 14 Rietveld PUBTABLE Version MS-DOS 1999-08-16T15:03:36 Page 1 |-----------------------------------------| | Program PUBTABLES Version MS-DOS | | Generate crystal structure data tables | | Distributed on 15/ 7/1999; 0:32:10 | |-----------------------------------------| |---------------------------------------------------------------| | Allen C. Larson and Robert B. Von Dreele | | Manuel Lujan, Jr. Neutron Scattering Center, MS-H805 | | Los Alamos National Laboratory, Los Alamos, NM 87545 | | | | Copyright, 1999, The Regents of the University of California. | |---------------------------------------------------------------| GENLES was run on 1999-08-16T15:03:16 Total cycles run 294 P = 3.10 GPa The Current Least-Squares controls are Maximum number of cycles is 5 I/SigI cut-off is 1.00 Anisotropic thermal factors are defined by T = exp(h**2*astr**2*u11+... +2*h*k*astr*bstr*u12+... ) Space group P 21 3 The lattice is acentric primitive cubic Laue symmetry m 3 Multiplicity of a general site is 12 The equivalent positions are: ( 1) X Y Z ( 2) Z X Y ( 3) Y Z X ( 4) 1/2+X 1/2-Y -Z ( 5) -Z 1/2+X 1/2-Y ( 6) 1/2-Y -Z 1/2+X ( 7) 1/2-Z -X 1/2+Y ( 8) 1/2+Y 1/2-Z -X ( 9) -Y 1/2+Z 1/2-X (10) 1/2-X -Y 1/2+Z (11) 1/2+Z 1/2-X -Y (12) -X 1/2+Y 1/2-Z Lattice constants are a = 12.0001(12) b = A c = A Alpha = 90 Beta = 90 Gamma = 90 Cell volume = 1728.06(29) Name X Y Z Ui/Ue*100 Site sym Mult Type Seq Fractn C0 .000000 .000000 .000000 4.52(21) 3(111) 4 C 1 .5000 SI1 .091009 .091011 .091011 4.52(21) 3(111) 4 SI 2 1.0000 C11 .2383(4) .0348(10) .09099(139) 4.52(21) 1 12 C 3 .5000 C12 .0910(14) .2383(4) .03478(101) 4.52(21) 1 12 C 4 .5000 C13 .0348(10) .0910(14) .23827(39) 4.52(21) 1 12 C 5 .5000 C0 .000000 .000000 .000000 4.52(21) 3(111) 4 C 6 .5000 SI2 .0011(6) .0554(4) -.14756(16) 4.52(21) 1 12 SI 7 1.0000 C21 .1463(8) .1049(12) -.18399(34) 4.52(21) 1 12 C 8 1.5000 C22 -.0418(11) -.0591(7) -.24703(9) 4.52(21) 1 12 C 9 1.5000 C23 -.0999(11) .1758(6) -.15924(88) 4.52(21) 1 12 C 10 1.5000 1CSIME at HP No. 14 Rietveld PUBTABLE Version MS-DOS 1999-08-16T15:03:36 Page 2 Thermal parameters multiplied by 100.0 are Name U11 U22 U33 U12 U13 U23 C0 4.52(21) 4.52 4.52 .00 .00 .00 SI1 4.52(21) 4.52 4.52 .00 .00 .00 C11 4.52(21) 4.52 4.52 .00 .00 .00 C12 4.52(21) 4.52 4.52 .00 .00 .00 C13 4.52(21) 4.52 4.52 .00 .00 .00 C0 4.52(21) 4.52 4.52 .00 .00 .00 SI2 4.52(21) 4.52 4.52 .00 .00 .00 C21 4.52(21) 4.52 4.52 .00 .00 .00 C22 4.52(21) 4.52 4.52 .00 .00 .00 C23 4.52(21) 4.52 4.52 .00 .00 .00