c----------------------STO----------------------------------- go data/nitasto c------------------------------------------------------------ c brvtyp a c/a b/a alpha beta gamma sc 7.38, , , , , , c------------------------------------------------------------ c edelt ewidth reltyp sdftyp magtyp record 0.001 2.0 sra mjw mag init c------------------------------------------------------------ c outtyp bzqlty maxitr pmix update 4 200 0.015 c------------------------------------------------------------ c ntyp 3 c------------------------------------------------------------ c type ncmp rmt field mxl anclr conc Sr 1 1 0.0 2 38 100 Ti 3 1 0.0 2 22 97 73 2 28 1 O 1 1 0.0 2 8 100 c------------------------------------------------------------ c natm 5 c------------------------------------------------------------ c atmicx atmtyp 0 0 0 Sr 0.5 0.5 0.5 Ti 0.5 0.5 0.0 O 0.5 0.0 0.5 O 0.0 0.5 0.5 O c------------------------------------------------------------ # c----------------------STO----------------------------------- # dos data/nitasto # c------------------------------------------------------------ # c brvtyp a c/a b/a alpha beta gamma # sc 7.38, , , , , , # c------------------------------------------------------------ # c edelt ewidth reltyp sdftyp magtyp record # 0.001 2.0 sra mjw mag 2nd # c------------------------------------------------------------ # c outtyp bzqlty maxitr pmix # update 4 200 0.015 # c------------------------------------------------------------ # c ntyp # 3 # c------------------------------------------------------------ # c type ncmp rmt field mxl anclr conc # Sr 1 1 0.0 2 38 100 # Ti 3 1 0.0 2 22 97 # 73 2 # 28 1 # O 1 1 0.0 2 8 100 # c------------------------------------------------------------ # c natm # 5 # c------------------------------------------------------------ # c atmicx atmtyp # 0 0 0 Sr # 0.5 0.5 0.5 Ti # 0.5 0.5 0.0 O # 0.5 0.0 0.5 O # 0.0 0.5 0.5 O # c------------------------------------------------------------