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rprim of sr ti o3

Posted: Sun Apr 04, 2010 6:22 pm
by avinashdaga2009
I know that acell for Sr Ti O3 is 3*3.86 & its structure is cubic having space group 221 & ecut of this is 30 ha & kpt for this is 6 6 2 .
I want some other parameters such as rprim, occopt, optcell, ionmov, tolmxf, dilatmax, ecutsm, ixc, toldff, diemac, nband etc.