Re^3: Input data of SiF4(in English)

Posted on : March 14, 2003 (Fri) 17:04:07

by Misako Iwasawa

Original data is as follows.

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go sif4.data bcc 9.600000 1.0000 1.0000 90.0 90.0 90.0
0.001 1.8 nrl mjw mag 2nd
update 3 300 0.002
2
Si 1 0 0.0 2 14 100
F 1 0 0.0 2 9 100
5
0.00000a 0.00000b 0.00000c Si
0.33000a 0.33000b 0.33000c F
-0.33000a 0.00000b 0.00000c F
0.00000a -0.33000b 0.00000c F
0.00000a 0.00000b -0.33000c F
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