#ndtset 5 autoparal 1 ecut 55 ecutsm 0.5 kptrlen 35 kptopt 1 ionmov 2 dilatmx 1.3 optcell 2 strfact 100 tolmxf 1e-5 ntime 50 strprecon 0.1 toldff 1e-6 nstep 100 prtden 0 prtwf 0 prteig 0 prtgsr 0 #**************************************************************************************** #* Generated by cif2cell 1.2.10 2016-09-16 11:21 * #* T. Bjorkman, Comp. Phys. Commun. 182, 1183-1186 (2011). Please cite generously. * #* * #* Data obtained from ICSD. Reference number : 150371 * #* B (P O4) (Boron phosphate(V)) * #* Achary, S.N. and Tyagi, A.K., Journal of Solid State Chemistry 177, 3918-3926 (2004) * #**************************************************************************************** # Structural parameters acell 8.1813938346E+00 8.1813938346E+00 8.5152583196E+00 rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00 0.0000000000E+00 4.8039610353E-01 4.8039610353E-01 7.3378414226E-01 natom 6 ntypat 3 typat 1 2 2 2 2 3 znucl 15 8 5 xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00 9.2411477311E-03 1.3233175081E-01 2.5393350923E-01 7.3682534304E-01 6.1373473996E-01 2.5393350923E-01 3.8626526004E-01 9.9075885227E-01 7.4606649077E-01 8.6766824919E-01 2.6317465696E-01 7.4606649077E-01 7.5000000000E-01 2.5000000000E-01 5.0000000000E-01