From: Fabian D. <fd...@us...> - 2003-01-27 20:05:12
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Update of /cvsroot/jmol/Jmol/samples In directory sc8-pr-cvs1:/tmp/cvs-serv17454/samples Added Files: bulk_Si.cml Log Message: added ABINIT CML sample file --- NEW FILE: bulk_Si.cml --- <?xml version="1.0" encoding="iso-8859-1"?> <!DOCTYPE molecule SYSTEM "CML-1999-05-15.dtd" []> <molecule class="3d"> <crystal> <!-- "ITC" refers to the space group number in the International Tables for Crystallography --> <string builtin="spacegroup" convention="ITC">123</string> <float builtin="acell" units="angstrom">5.291772083000</float> <float builtin="bcell" units="angstrom">5.291772083000</float> <float builtin="ccell" units="angstrom">5.291772083000</float> <float builtin="alpha" units="degrees">90.000000000000</float> <float builtin="beta" units="degrees">90.000000000000</float> <float builtin="gamma" units="degrees">90.000000000000</float> </crystal> <symmetry> <floatMatrix builtin="symOp" rows="4" columns="3"> 1 0 0 0.000000000000 0 1 0 0.000000000000 0 0 1 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> -1 0 0 0.000000000000 0 -1 0 0.000000000000 0 0 -1 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> -1 0 0 0.000000000000 0 1 0 0.000000000000 0 0 -1 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> 1 0 0 0.000000000000 0 -1 0 0.000000000000 0 0 1 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> -1 0 0 0.000000000000 0 -1 0 0.000000000000 0 0 1 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> 1 0 0 0.000000000000 0 1 0 0.000000000000 0 0 -1 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> 1 0 0 0.000000000000 0 -1 0 0.000000000000 0 0 -1 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> -1 0 0 0.000000000000 0 1 0 0.000000000000 0 0 1 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> 1 0 0 0.000000000000 0 0 1 0.000000000000 0 1 0 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> -1 0 0 0.000000000000 0 0 -1 0.000000000000 0 -1 0 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> -1 0 0 0.000000000000 0 0 -1 0.000000000000 0 1 0 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> 1 0 0 0.000000000000 0 0 1 0.000000000000 0 -1 0 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> -1 0 0 0.000000000000 0 0 1 0.000000000000 0 -1 0 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> 1 0 0 0.000000000000 0 0 -1 0.000000000000 0 1 0 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> 1 0 0 0.000000000000 0 0 -1 0.000000000000 0 -1 0 0.000000000000 </floatMatrix> <floatMatrix builtin="symOp" rows="4" columns="3"> -1 0 0 0.000000000000 0 0 1 0.000000000000 0 1 0 0.000000000000 </floatMatrix> </symmetry> <atomArray> <stringArray builtin="elementType"> H H </stringArray> <stringArray builtin="xFract"> -0.070000000000 0.070000000000 </stringArray> <stringArray builtin="yFract"> 0.000000000000 0.000000000000 </stringArray> <stringArray builtin="zFract"> 0.000000000000 0.000000000000 </stringArray> </atomArray> </molecule> |