1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39
|
* date Mon Sep 8 11:47:32 1997
* alat 9.28990
* basis 1.00000 .00000 .00000
* basis -.50000 .86603 .00000
* basis .00000 .00000 1.09960
line .0000 .0000 .0000 1.0000 .0000 .0000
line 1.0000 .0000 .0000 .5000 .8660 .0000
line .5000 .8660 .0000 -.5000 .8660 .0000
line -.5000 .8660 .0000 .0000 .0000 .0000
line .0000 .0000 1.0996 1.0000 .0000 1.0996
line 1.0000 .0000 1.0996 .5000 .8660 1.0996
line .5000 .8660 1.0996 -.5000 .8660 1.0996
line -.5000 .8660 1.0996 .0000 .0000 1.0996
line .0000 .0000 .0000 .0000 .0000 1.0996
line 1.0000 .0000 .0000 1.0000 .0000 1.0996
line -.5000 .8660 .0000 -.5000 .8660 1.0996
line .5000 .8660 .0000 .5000 .8660 1.0996
atom Si -.2349 -.4068 .3665
atom Si .4697 .0000 .0000
atom Si -.2349 .4068 .7331
atom O .2800 .2311 .1310
atom O .0601 -.3581 .4975
atom O -.3402 .1270 .8640
atom O .2801 -.2311 -.1310
atom O .0602 .3581 .6021
atom O -.3402 -.1270 .2356
spec Si .2153 .78
spec O .1076 .86
bonds Si Si .0000 .5597 .0015 1.00
bonds Si O .0000 .4198 .0015 1.00
bonds O O .0000 .2799 .0015 1.00
scale 60
dist 8
inc 5
|